Entering Gaussian System, Link 0=g16 Input=isavuconazole_2113413_wB97XD_opt_chlorobenzene.com Output=isavuconazole_2113413_wB97XD_opt_chlorobenzene.log Initial command: /opt/g16/l1.exe "/tmp/Gau-94795.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= 94797. 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=chlorobenzene) ---------------------------------------------------------------------- 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=14,74=-58,75=-5/1,2,3; 4//1; 5/5=2,38=5,53=14/2; 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=14,74=-58,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5,53=14/2; 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 : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ 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 = 0.00838 SCF Done: E(RwB97XD) = -1754.31065046 A.U. after 16 cycles NFock= 16 Conv=0.52D-08 -V/T= 2.0074 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -89.09450 -24.85653 -24.84593 -19.30485 -14.56210 Alpha occ. eigenvalues -- -14.50018 -14.46861 -14.46281 -14.45913 -10.41320 Alpha occ. eigenvalues -- -10.41014 -10.39921 -10.39050 -10.38212 -10.37246 Alpha occ. eigenvalues -- -10.36363 -10.36336 -10.35843 -10.35362 -10.35330 Alpha occ. eigenvalues -- -10.35264 -10.34369 -10.34100 -10.33865 -10.33121 Alpha occ. eigenvalues -- -10.33017 -10.32759 -10.32362 -10.31914 -10.29532 Alpha occ. eigenvalues -- -8.11314 -6.06233 -6.05852 -6.05546 -1.34180 Alpha occ. eigenvalues -- -1.33591 -1.20758 -1.17373 -1.08887 -1.02713 Alpha occ. eigenvalues -- -1.01786 -1.01131 -0.98475 -0.96459 -0.95187 Alpha occ. eigenvalues -- -0.91511 -0.90978 -0.86933 -0.86547 -0.85912 Alpha occ. eigenvalues -- -0.85197 -0.82084 -0.76173 -0.74663 -0.74021 Alpha occ. eigenvalues -- -0.72437 -0.72149 -0.71596 -0.70664 -0.67803 Alpha occ. eigenvalues -- -0.66402 -0.65602 -0.65326 -0.64547 -0.63103 Alpha occ. eigenvalues -- -0.62889 -0.61245 -0.60423 -0.58700 -0.58328 Alpha occ. eigenvalues -- -0.57665 -0.56720 -0.56156 -0.55727 -0.55308 Alpha occ. eigenvalues -- -0.54312 -0.53722 -0.53249 -0.52718 -0.52619 Alpha occ. eigenvalues -- -0.52341 -0.51118 -0.50639 -0.49809 -0.49597 Alpha occ. eigenvalues -- -0.49080 -0.47689 -0.46756 -0.46646 -0.46223 Alpha occ. eigenvalues -- -0.45699 -0.45281 -0.44463 -0.44159 -0.42194 Alpha occ. eigenvalues -- -0.41709 -0.41072 -0.38859 -0.38275 -0.38081 Alpha occ. eigenvalues -- -0.37567 -0.36811 -0.36350 -0.35524 -0.35035 Alpha occ. eigenvalues -- -0.32976 -0.31014 -0.29380 Alpha virt. eigenvalues -- -0.03385 -0.00173 0.03379 0.05198 0.06398 Alpha virt. eigenvalues -- 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virt. eigenvalues -- 1.15521 1.17756 1.18984 1.19049 1.19319 Alpha virt. eigenvalues -- 1.21748 1.22894 1.23327 1.25184 1.26409 Alpha virt. eigenvalues -- 1.27367 1.27947 1.28740 1.29074 1.30393 Alpha virt. eigenvalues -- 1.31168 1.31702 1.32357 1.33454 1.35447 Alpha virt. eigenvalues -- 1.36794 1.37523 1.39206 1.39876 1.40335 Alpha virt. eigenvalues -- 1.41573 1.42744 1.42921 1.43382 1.44313 Alpha virt. eigenvalues -- 1.45237 1.45656 1.46001 1.46136 1.47701 Alpha virt. eigenvalues -- 1.48079 1.49228 1.49652 1.50334 1.51111 Alpha virt. eigenvalues -- 1.51598 1.53011 1.53636 1.55335 1.56308 Alpha virt. eigenvalues -- 1.56836 1.57956 1.59296 1.59701 1.60130 Alpha virt. eigenvalues -- 1.60388 1.60991 1.61814 1.62454 1.64559 Alpha virt. eigenvalues -- 1.66308 1.69384 1.71008 1.73047 1.73799 Alpha virt. eigenvalues -- 1.73873 1.74902 1.76457 1.79217 1.80028 Alpha virt. eigenvalues -- 1.80245 1.81519 1.83216 1.83678 1.85225 Alpha virt. eigenvalues -- 1.86014 1.86777 1.87997 1.88379 1.88633 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2.55143 Alpha virt. eigenvalues -- 2.55748 2.56536 2.57215 2.57800 2.58077 Alpha virt. eigenvalues -- 2.58741 2.61334 2.61627 2.62068 2.64406 Alpha virt. eigenvalues -- 2.65145 2.65802 2.67130 2.67462 2.67587 Alpha virt. eigenvalues -- 2.68031 2.69087 2.70249 2.70483 2.70994 Alpha virt. eigenvalues -- 2.72004 2.72423 2.73149 2.74997 2.75535 Alpha virt. eigenvalues -- 2.75905 2.77014 2.78142 2.78475 2.81578 Alpha virt. eigenvalues -- 2.82339 2.83983 2.85301 2.85989 2.87301 Alpha virt. eigenvalues -- 2.88779 2.91280 2.91661 2.91916 2.94042 Alpha virt. eigenvalues -- 2.94471 2.95525 2.97521 2.98442 3.00870 Alpha virt. eigenvalues -- 3.03269 3.04738 3.05613 3.10487 3.12214 Alpha virt. eigenvalues -- 3.13593 3.13613 3.14259 3.17017 3.18145 Alpha virt. eigenvalues -- 3.20593 3.24152 3.26371 3.27558 3.27977 Alpha virt. eigenvalues -- 3.33945 3.34799 3.35001 3.38676 3.44906 Alpha virt. eigenvalues -- 3.48211 3.49419 3.51198 3.53905 3.55876 Alpha virt. eigenvalues -- 3.58094 3.60529 3.61219 3.65111 3.68021 Alpha virt. eigenvalues -- 3.86083 3.92663 4.04630 4.09859 4.13300 Alpha virt. eigenvalues -- 4.14466 4.16027 4.19957 4.21526 4.23987 Alpha virt. eigenvalues -- 4.24555 4.25759 4.27613 4.30724 4.36273 Alpha virt. eigenvalues -- 4.39372 4.44547 4.45733 4.48301 4.51058 Alpha virt. eigenvalues -- 4.51267 4.52530 4.55175 4.62665 4.72447 Alpha virt. eigenvalues -- 4.77719 4.80482 4.86110 4.99731 5.22828 Alpha virt. eigenvalues -- 5.49614 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 15.300275 -0.000008 0.000000 0.011304 -0.000231 0.000000 2 F -0.000008 9.090608 0.000000 -0.000000 0.000000 0.000000 3 F 0.000000 0.000000 9.103880 0.000012 0.000007 -0.000084 4 O 0.011304 -0.000000 0.000012 8.168478 0.289257 -0.000016 5 H -0.000231 0.000000 0.000007 0.289257 0.322438 0.000279 6 N 0.000000 0.000000 -0.000084 -0.000016 0.000279 6.725852 7 N 0.000017 -0.000000 -0.000029 -0.021845 0.057857 -0.064793 8 N -0.000007 0.000000 -0.003865 -0.003682 -0.006301 -0.075739 9 N -0.084354 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-0.045644 -0.040520 0.493345 4.975153 31 C 0.000893 0.004863 -0.038710 0.240333 -0.038675 0.004485 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 -0.004927 0.002379 0.000087 0.000000 0.000002 -0.000193 38 H -0.033645 0.375887 -0.029892 0.003026 0.000486 0.004153 39 H 0.002201 -0.025581 0.381054 -0.037712 0.003442 0.000508 40 H 0.002416 0.000461 0.003508 -0.038624 0.381696 -0.025738 41 H -0.038513 0.004046 0.000430 0.003151 -0.031889 0.379519 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 0.001366 -0.000001 0.003304 2 F -0.000000 -0.000000 -0.000000 -0.001107 0.000418 0.000000 3 F 0.000000 0.000000 0.001608 -0.000009 -0.000008 0.000639 4 O 0.000000 0.000006 0.000000 0.007020 0.000000 0.001359 5 H -0.000000 -0.000030 -0.000013 0.000245 -0.000000 -0.000099 6 N 0.000000 -0.037763 -0.027117 0.000000 0.000000 0.000000 7 N 0.000000 -0.045077 0.002467 -0.000027 -0.000000 0.000005 8 N 0.000000 0.004507 -0.039815 0.000010 -0.000000 0.000094 9 N -0.000000 -0.000000 -0.000000 0.000059 -0.000001 -0.000195 10 N 0.914436 0.000000 0.000000 0.000000 -0.000000 -0.000000 11 C 0.000000 0.405472 0.005170 -0.000001 -0.000000 0.000000 12 C 0.000000 0.005547 0.394816 -0.000001 -0.000000 -0.000001 13 C 0.000000 -0.000105 0.001197 0.000218 0.000000 -0.003862 14 C -0.000000 0.000000 -0.000037 -0.003097 -0.000007 -0.025386 15 C 0.000000 0.000000 0.000062 -0.036596 0.000125 -0.020505 16 C 0.000000 0.000000 -0.000001 0.373443 0.002719 0.002201 17 C 0.000000 -0.000000 -0.000000 -0.023263 -0.042037 0.000086 18 C -0.000000 -0.000000 0.000000 0.004570 0.369812 0.000046 19 C -0.000000 0.000000 0.000000 0.000578 -0.024523 0.000074 20 C 0.000000 0.000000 -0.000016 0.003023 0.003097 -0.007265 21 C -0.000000 0.000000 0.000003 -0.000588 0.000118 0.387537 22 C 0.000000 0.000000 0.000000 0.000943 -0.000007 -0.018350 23 C -0.000000 -0.000000 -0.000000 -0.000073 0.000000 0.000012 24 C -0.000005 0.000000 0.000000 -0.000001 0.000000 0.000432 25 C 0.000893 -0.000000 -0.000000 0.000000 -0.000000 -0.000021 26 C 0.004863 -0.000000 0.000000 0.000000 -0.000000 -0.000000 27 C -0.038710 0.000000 0.000000 0.000000 -0.000000 -0.000000 28 C 0.240333 0.000000 -0.000000 -0.000000 0.000000 0.000000 29 C -0.038675 -0.000000 0.000000 -0.000000 0.000000 0.000000 30 C 0.004485 -0.000000 0.000000 0.000000 -0.000000 -0.000004 31 C 4.656773 0.000000 0.000000 0.000000 -0.000000 0.000000 32 H 0.000000 0.489742 -0.000084 -0.000000 -0.000000 0.000000 33 H 0.000000 -0.000084 0.460243 0.000000 -0.000000 -0.000000 34 H 0.000000 -0.000000 0.000000 0.498088 -0.000086 -0.000101 35 H -0.000000 -0.000000 -0.000000 -0.000086 0.515853 -0.000002 36 H 0.000000 0.000000 -0.000000 -0.000101 -0.000002 0.472335 37 H 0.000000 0.000000 -0.000000 0.000000 0.000000 0.000001 38 H -0.000186 -0.000000 0.000000 0.000000 -0.000000 0.000000 39 H -0.004126 0.000000 0.000000 -0.000000 0.000000 0.000000 40 H -0.004281 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 0.001069 -0.000011 0.000000 0.001282 43 H -0.000000 -0.000001 -0.000011 -0.000008 -0.000000 0.000560 37 38 39 40 41 42 1 S -0.026398 -0.000007 -0.000000 -0.000000 0.000101 -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 0.009048 4 O 0.000000 0.000000 -0.000000 -0.000000 -0.000000 0.002666 5 H -0.000000 0.000000 0.000000 0.000000 0.000000 -0.000055 6 N -0.000000 0.000000 0.000000 0.000000 0.000000 0.000206 7 N -0.000000 0.000000 -0.000000 -0.000000 0.000000 0.003335 8 N -0.000000 0.000000 -0.000000 -0.000000 0.000000 -0.034132 9 N 0.003941 0.000021 0.000001 -0.000004 0.016119 -0.000003 10 N 0.000000 -0.000000 0.000527 0.000510 -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 -0.002135 13 C 0.000000 0.000000 0.000000 0.000000 -0.000000 0.384339 14 C -0.000002 -0.000000 -0.000000 -0.000000 0.000001 -0.026733 15 C 0.000000 -0.000000 -0.000000 -0.000000 -0.000000 -0.000938 16 C -0.000002 0.000000 -0.000000 0.000000 0.000000 -0.000192 17 C -0.000000 0.000000 0.000000 -0.000000 -0.000000 -0.000003 18 C 0.000000 0.000000 -0.000000 -0.000000 0.000000 -0.000009 19 C 0.000000 -0.000000 -0.000000 -0.000000 0.000000 0.000101 20 C -0.000000 0.000000 -0.000000 0.000000 -0.000000 -0.000488 21 C -0.000060 0.000000 0.000000 -0.000000 -0.000029 0.000817 22 C 0.002000 -0.000002 -0.000000 0.000000 -0.000287 0.000238 23 C 0.363735 0.004347 0.000003 0.000001 0.000585 -0.000000 24 C -0.005076 -0.009168 -0.000149 -0.000145 -0.009776 0.000000 25 C -0.004927 -0.033645 0.002201 0.002416 -0.038513 0.000000 26 C 0.002379 0.375887 -0.025581 0.000461 0.004046 -0.000000 27 C 0.000087 -0.029892 0.381054 0.003508 0.000430 -0.000000 28 C 0.000000 0.003026 -0.037712 -0.038624 0.003151 0.000000 29 C 0.000002 0.000486 0.003442 0.381696 -0.031889 -0.000000 30 C -0.000193 0.004153 0.000508 -0.025738 0.379519 -0.000000 31 C 0.000000 -0.000186 -0.004126 -0.004281 -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 0.001069 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 0.001282 37 H 0.464676 0.001857 -0.000001 0.000000 -0.000008 0.000000 38 H 0.001857 0.534697 -0.003707 0.000013 -0.000120 0.000000 39 H -0.000001 -0.003707 0.511925 -0.000120 0.000013 0.000000 40 H 0.000000 0.000013 -0.000120 0.513007 -0.003665 0.000000 41 H -0.000008 -0.000120 0.000013 -0.003665 0.517467 0.000000 42 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.495832 43 H 0.000000 -0.000000 0.000000 -0.000000 -0.000000 -0.018866 43 1 S 0.000054 2 F -0.000000 3 F 0.000272 4 O 0.000219 5 H 0.000075 6 N -0.000134 7 N 0.000200 8 N -0.041232 9 N -0.000003 10 N 0.000000 11 C 0.000119 12 C 0.000962 13 C 0.388789 14 C -0.041254 15 C 0.005135 16 C -0.000075 17 C 0.000000 18 C -0.000000 19 C 0.000003 20 C 0.000071 21 C -0.003868 22 C -0.000058 23 C 0.000000 24 C -0.000000 25 C -0.000000 26 C 0.000000 27 C -0.000000 28 C -0.000000 29 C 0.000000 30 C -0.000000 31 C -0.000000 32 H -0.000001 33 H -0.000011 34 H -0.000008 35 H -0.000000 36 H 0.000560 37 H 0.000000 38 H -0.000000 39 H 0.000000 40 H -0.000000 41 H -0.000000 42 H -0.018866 43 H 0.509566 Mulliken charges: 1 1 S 0.323089 2 F -0.296481 3 F -0.287974 4 O -0.573857 5 H 0.365700 6 N -0.505419 7 N -0.333899 8 N -0.265256 9 N -0.490629 10 N -0.507954 11 C 0.210207 12 C 0.272595 13 C -0.110555 14 C 0.313153 15 C -0.135509 16 C -0.147927 17 C 0.335163 18 C -0.175050 19 C -0.140603 20 C 0.345336 21 C -0.167301 22 C 0.096078 23 C -0.391500 24 C 0.258030 25 C 0.070249 26 C -0.159257 27 C -0.121423 28 C 0.047692 29 C -0.116914 30 C -0.148316 31 C 0.264369 32 H 0.177781 33 H 0.200461 34 H 0.175403 35 H 0.174530 36 H 0.205764 37 H 0.197989 38 H 0.152242 39 H 0.171723 40 H 0.170965 41 H 0.162962 42 H 0.184858 43 H 0.199487 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 0.323089 2 F -0.296481 3 F -0.287974 4 O -0.208157 6 N -0.505419 7 N -0.333899 8 N -0.265256 9 N -0.490629 10 N -0.507954 11 C 0.387987 12 C 0.473056 13 C 0.273790 14 C 0.313153 15 C -0.135509 16 C 0.027476 17 C 0.335163 18 C -0.000520 19 C -0.140603 20 C 0.345336 21 C 0.038463 22 C 0.096078 23 C -0.193511 24 C 0.258030 25 C 0.070249 26 C -0.007015 27 C 0.050299 28 C 0.047692 29 C 0.054050 30 C 0.014645 31 C 0.264369 Electronic spatial extent (au): = 99998.9429 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 3.2553 Y= -4.7635 Z= -2.9463 Tot= 6.4783 Quadrupole moment (field-independent basis, Debye-Ang): XX= -156.9764 YY= -244.2446 ZZ= -294.4689 XY= 25.6606 XZ= 32.1944 YZ= -70.8915 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 74.9203 YY= -12.3480 ZZ= -62.5723 XY= 25.6606 XZ= 32.1944 YZ= -70.8915 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -946.9629 YYY= -4767.1636 ZZZ= -6219.4501 XYY= -165.7770 XXY= -1171.1499 XXZ= -1075.1315 XZZ= -116.0625 YZZ= -2930.5283 YYZ= -2095.8744 XYZ= 295.5859 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -7390.9712 YYYY= -70889.0160 ZZZZ= -115345.3339 XXXY= -6709.7121 XXXZ= -3779.5862 YYYX= -6488.0237 YYYZ= -37294.1647 ZZZX= -2045.9351 ZZZY= -58019.3797 XXYY= -10466.3792 XXZZ= -12158.3403 YYZZ= -38995.5366 XXYZ= -8128.4843 YYXZ= 1006.5147 ZZXY= -84.5282 N-N= 2.860738505755D+03 E-N=-9.827581434741D+03 KE= 1.741410809050D+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 -0.000380613 0.000816027 0.000959917 2 9 -0.001895953 -0.000683876 -0.000615857 3 9 -0.001760400 0.000425697 0.000678646 4 8 -0.000198468 -0.000191496 -0.003193925 5 1 -0.000655484 0.000707343 0.002761337 6 7 -0.000412636 -0.000576841 -0.001355732 7 7 0.000709746 0.000958541 -0.000855267 8 7 -0.000122150 0.000556717 -0.002138308 9 7 0.000121135 0.001001025 0.000207361 10 7 -0.000283296 0.000439301 0.000971869 11 6 -0.001559852 -0.003048004 -0.001276086 12 6 0.000597682 0.002044613 0.004508933 13 6 0.001134481 0.000992546 0.001312559 14 6 0.001747997 -0.001297192 0.001134956 15 6 -0.001513232 0.000922689 -0.001342925 16 6 0.000557550 0.000183915 0.000245138 17 6 0.002094454 0.001438547 0.000913111 18 6 -0.001913691 -0.001846934 0.000722652 19 6 0.000839457 0.003686493 -0.000414833 20 6 0.001577597 -0.003527406 -0.000350418 21 6 0.001286347 0.000088063 -0.000050403 22 6 0.000412969 -0.000080888 -0.001692096 23 6 -0.000713321 -0.000887897 0.000852085 24 6 -0.000130995 -0.000784930 -0.000326015 25 6 -0.000121612 0.000121206 0.000099220 26 6 -0.000260648 -0.001462193 0.000163008 27 6 -0.000608938 -0.000961056 0.001090101 28 6 0.000196941 -0.000286046 -0.000701020 29 6 0.000333131 0.001980875 0.000267931 30 6 0.000127809 0.000450132 -0.000042228 31 6 0.000486673 -0.000637105 -0.001602900 32 1 -0.000031216 -0.000031005 0.000272771 33 1 0.000181873 -0.000586311 0.000329622 34 1 0.000232526 0.000127458 0.000143354 35 1 0.000083728 -0.000039823 -0.000603901 36 1 0.000021691 -0.000490289 -0.000561612 37 1 0.000334643 0.000075315 -0.000291922 38 1 -0.000080894 0.000633788 0.000289101 39 1 0.000209666 -0.000109066 -0.000635487 40 1 0.000100557 -0.000356956 -0.000463131 41 1 -0.000272497 0.000181523 0.000631321 42 1 0.000026241 -0.000786941 0.000158167 43 1 -0.000499000 0.000840444 -0.000199095 ------------------------------------------------------------------- Cartesian Forces: Max 0.004508933 RMS 0.001127605 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003338293 RMS 0.000652053 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=-3.81583461D-04 EMin= 5.27079158D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01451558 RMS(Int)= 0.00010217 Iteration 2 RMS(Cart)= 0.00015231 RMS(Int)= 0.00000813 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000813 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29430 -0.00004 0.00000 -0.00016 -0.00016 3.29413 R2 3.24247 -0.00053 0.00000 -0.00177 -0.00177 3.24070 R3 2.53065 0.00210 0.00000 0.00366 0.00366 2.53432 R4 2.55497 -0.00174 0.00000 -0.00319 -0.00319 2.55178 R5 1.85347 -0.00292 0.00000 -0.00570 -0.00570 1.84777 R6 2.60489 -0.00017 0.00000 -0.00034 -0.00034 2.60456 R7 2.55715 0.00148 0.00000 0.00306 0.00306 2.56021 R8 2.49298 0.00334 0.00000 0.00560 0.00559 2.49858 R9 2.56096 0.00078 0.00000 0.00105 0.00105 2.56201 R10 2.49712 -0.00065 0.00000 -0.00107 -0.00107 2.49605 R11 2.53803 -0.00213 0.00000 -0.00394 -0.00394 2.53409 R12 2.74362 0.00055 0.00000 0.00144 0.00144 2.74506 R13 2.45741 0.00099 0.00000 0.00156 0.00156 2.45898 R14 2.60032 0.00140 0.00000 0.00293 0.00293 2.60326 R15 2.19078 0.00110 0.00000 0.00086 0.00086 2.19164 R16 2.04202 -0.00017 0.00000 -0.00046 -0.00046 2.04156 R17 2.04113 -0.00036 0.00000 -0.00099 -0.00099 2.04014 R18 2.86871 -0.00018 0.00000 -0.00058 -0.00058 2.86814 R19 2.05533 -0.00067 0.00000 -0.00190 -0.00190 2.05343 R20 2.06804 -0.00096 0.00000 -0.00280 -0.00280 2.06524 R21 2.94582 0.00133 0.00000 0.00524 0.00524 2.95106 R22 2.78604 -0.00078 0.00000 -0.00327 -0.00327 2.78277 R23 2.80845 -0.00090 0.00000 -0.00300 -0.00301 2.80544 R24 2.78914 -0.00070 0.00000 -0.00207 -0.00207 2.78708 R25 2.98343 0.00013 0.00000 0.00156 0.00158 2.98501 R26 2.54307 0.00002 0.00000 -0.00014 -0.00014 2.54292 R27 2.04552 -0.00017 0.00000 -0.00047 -0.00047 2.04505 R28 2.74978 -0.00077 0.00000 -0.00202 -0.00202 2.74776 R29 2.53792 0.00181 0.00000 0.00344 0.00344 2.54136 R30 2.05689 -0.00029 0.00000 -0.00084 -0.00084 2.05606 R31 2.51148 0.00216 0.00000 0.00379 0.00380 2.51528 R32 2.79130 0.00006 0.00000 0.00016 0.00016 2.79146 R33 2.05212 -0.00056 0.00000 -0.00158 -0.00158 2.05055 R34 2.58369 -0.00014 0.00000 -0.00029 -0.00029 2.58340 R35 2.04219 -0.00036 0.00000 -0.00100 -0.00100 2.04119 R36 2.78839 0.00010 0.00000 0.00029 0.00029 2.78868 R37 2.64494 0.00071 0.00000 0.00155 0.00155 2.64648 R38 2.64437 0.00090 0.00000 0.00194 0.00194 2.64632 R39 2.61859 -0.00048 0.00000 -0.00099 -0.00099 2.61760 R40 2.05106 -0.00066 0.00000 -0.00185 -0.00185 2.04921 R41 2.64375 0.00076 0.00000 0.00167 0.00167 2.64542 R42 2.04986 -0.00047 0.00000 -0.00133 -0.00133 2.04853 R43 2.64298 0.00050 0.00000 0.00110 0.00110 2.64409 R44 2.71379 -0.00069 0.00000 -0.00171 -0.00171 2.71208 R45 2.61963 -0.00055 0.00000 -0.00116 -0.00116 2.61847 R46 2.05002 -0.00042 0.00000 -0.00117 -0.00117 2.04884 R47 2.04836 -0.00045 0.00000 -0.00128 -0.00128 2.04709 A1 1.55079 0.00120 0.00000 0.00426 0.00425 1.55504 A2 1.86633 0.00001 0.00000 0.00009 0.00009 1.86642 A3 1.79181 0.00089 0.00000 0.00575 0.00575 1.79756 A4 1.79084 0.00147 0.00000 0.00488 0.00488 1.79572 A5 1.90687 0.00068 0.00000 0.00184 0.00184 1.90870 A6 2.09400 0.00002 0.00000 0.00052 0.00052 2.09452 A7 2.28212 -0.00070 0.00000 -0.00233 -0.00233 2.27979 A8 1.95122 -0.00029 0.00000 -0.00039 -0.00039 1.95083 A9 2.00509 -0.00187 0.00000 -0.00763 -0.00763 1.99746 A10 2.15507 0.00116 0.00000 0.00522 0.00522 2.16028 A11 2.12303 0.00071 0.00000 0.00241 0.00241 2.12544 A12 1.93012 -0.00116 0.00000 -0.00482 -0.00483 1.92529 A13 2.20842 0.00098 0.00000 0.00494 0.00494 2.21335 A14 2.14460 0.00018 0.00000 -0.00007 -0.00008 2.14453 A15 1.93140 -0.00135 0.00000 -0.00586 -0.00586 1.92554 A16 1.88525 0.00056 0.00000 0.00480 0.00481 1.89006 A17 1.90221 0.00046 0.00000 0.00092 0.00090 1.90311 A18 1.95784 0.00057 0.00000 0.00432 0.00433 1.96217 A19 1.87789 0.00012 0.00000 -0.00195 -0.00196 1.87594 A20 1.90869 -0.00037 0.00000 -0.00234 -0.00234 1.90635 A21 1.97137 0.00033 0.00000 0.00172 0.00170 1.97307 A22 2.01749 -0.00121 0.00000 -0.00966 -0.00965 2.00784 A23 2.00158 -0.00018 0.00000 0.00355 0.00356 2.00513 A24 2.12045 0.00089 0.00000 0.00448 0.00448 2.12492 A25 2.10680 -0.00000 0.00000 -0.00109 -0.00109 2.10570 A26 2.03690 -0.00018 0.00000 -0.00185 -0.00187 2.03503 A27 2.16313 0.00065 0.00000 0.00682 0.00682 2.16994 A28 1.94159 -0.00028 0.00000 -0.00104 -0.00105 1.94054 A29 2.07753 -0.00004 0.00000 -0.00315 -0.00316 2.07437 A30 2.09247 0.00038 0.00000 0.00111 0.00112 2.09359 A31 2.10162 0.00055 0.00000 0.00111 0.00112 2.10274 A32 2.08047 -0.00051 0.00000 -0.00204 -0.00205 2.07842 A33 2.10094 -0.00003 0.00000 0.00095 0.00094 2.10189 A34 2.11352 -0.00021 0.00000 -0.00029 -0.00029 2.11323 A35 2.07709 -0.00017 0.00000 -0.00010 -0.00011 2.07699 A36 2.07640 0.00040 0.00000 0.00113 0.00113 2.07753 A37 2.01479 0.00005 0.00000 0.00113 0.00111 2.01590 A38 2.07019 -0.00002 0.00000 0.00065 0.00062 2.07080 A39 2.17707 0.00002 0.00000 0.00112 0.00108 2.17814 A40 2.16290 -0.00153 0.00000 -0.00520 -0.00518 2.15772 A41 2.06803 0.00060 0.00000 0.00286 0.00284 2.07086 A42 2.13121 -0.00145 0.00000 -0.00530 -0.00533 2.12587 A43 2.07454 0.00088 0.00000 0.00401 0.00400 2.07854 A44 2.19181 -0.00068 0.00000 -0.00052 -0.00051 2.19130 A45 2.03283 0.00012 0.00000 -0.00362 -0.00363 2.02920 A46 2.14347 -0.00132 0.00000 -0.00571 -0.00571 2.13776 A47 1.93356 0.00059 0.00000 0.00261 0.00262 1.93619 A48 1.93759 0.00055 0.00000 0.00365 0.00364 1.94123 A49 1.99368 -0.00081 0.00000 -0.00299 -0.00300 1.99068 A50 2.19710 -0.00007 0.00000 -0.00039 -0.00039 2.19671 A51 2.09233 0.00088 0.00000 0.00341 0.00341 2.09574 A52 1.93439 -0.00069 0.00000 -0.00337 -0.00338 1.93101 A53 2.10414 0.00010 0.00000 0.00018 0.00019 2.10433 A54 2.24459 0.00058 0.00000 0.00318 0.00318 2.24777 A55 1.99460 0.00059 0.00000 0.00262 0.00261 1.99721 A56 2.07606 0.00043 0.00000 0.00161 0.00161 2.07767 A57 2.21248 -0.00102 0.00000 -0.00419 -0.00419 2.20829 A58 2.12200 -0.00086 0.00000 -0.00349 -0.00349 2.11850 A59 2.08641 0.00037 0.00000 0.00141 0.00141 2.08782 A60 2.07477 0.00050 0.00000 0.00209 0.00209 2.07686 A61 2.10899 -0.00032 0.00000 -0.00128 -0.00128 2.10772 A62 2.09979 0.00040 0.00000 0.00215 0.00215 2.10194 A63 2.07432 -0.00008 0.00000 -0.00086 -0.00086 2.07346 A64 2.09119 -0.00053 0.00000 -0.00220 -0.00220 2.08899 A65 2.10156 -0.00024 0.00000 -0.00202 -0.00202 2.09954 A66 2.09042 0.00076 0.00000 0.00421 0.00421 2.09464 A67 2.09137 0.00115 0.00000 0.00475 0.00475 2.09612 A68 2.09453 -0.00045 0.00000 -0.00190 -0.00190 2.09263 A69 2.09728 -0.00069 0.00000 -0.00285 -0.00285 2.09443 A70 2.09302 -0.00084 0.00000 -0.00366 -0.00366 2.08936 A71 2.08961 0.00085 0.00000 0.00453 0.00453 2.09414 A72 2.10056 -0.00001 0.00000 -0.00087 -0.00087 2.09968 A73 2.10699 0.00004 0.00000 0.00030 0.00030 2.10729 A74 2.07561 0.00054 0.00000 0.00332 0.00332 2.07893 A75 2.10058 -0.00058 0.00000 -0.00362 -0.00362 2.09696 A76 3.14075 0.00003 0.00000 0.00152 0.00152 3.14227 A77 3.14171 -0.00000 0.00000 -0.00020 -0.00020 3.14151 D1 0.01099 -0.00015 0.00000 -0.00813 -0.00814 0.00286 D2 3.13942 -0.00010 0.00000 -0.00540 -0.00541 3.13402 D3 -0.01188 0.00013 0.00000 0.00747 0.00747 -0.00440 D4 3.11921 0.00012 0.00000 0.00619 0.00619 3.12540 D5 -0.84343 -0.00008 0.00000 0.00146 0.00145 -0.84198 D6 1.70980 0.00028 0.00000 -0.00199 -0.00196 1.70784 D7 2.93331 -0.00028 0.00000 -0.00373 -0.00375 2.92956 D8 -0.00861 0.00002 0.00000 0.00012 0.00012 -0.00849 D9 3.13364 0.00004 0.00000 0.00179 0.00179 3.13543 D10 0.00863 -0.00008 0.00000 -0.00347 -0.00347 0.00516 D11 -3.12290 -0.00023 0.00000 -0.00898 -0.00900 -3.13190 D12 0.00077 -0.00011 0.00000 -0.00514 -0.00516 -0.00439 D13 3.12329 -0.00009 0.00000 -0.00384 -0.00386 3.11943 D14 0.00497 0.00006 0.00000 0.00313 0.00312 0.00809 D15 -3.13726 0.00004 0.00000 0.00149 0.00149 -3.13577 D16 -0.00626 0.00013 0.00000 0.00569 0.00568 -0.00058 D17 3.12569 0.00028 0.00000 0.01101 0.01099 3.13669 D18 -3.12605 0.00010 0.00000 0.00416 0.00414 -3.12190 D19 0.00591 0.00025 0.00000 0.00947 0.00946 0.01537 D20 -0.86171 0.00034 0.00000 0.01773 0.01773 -0.84399 D21 -3.01110 0.00011 0.00000 0.01289 0.01290 -2.99820 D22 1.19999 -0.00003 0.00000 0.01244 0.01244 1.21242 D23 2.25611 0.00037 0.00000 0.01941 0.01941 2.27552 D24 0.10672 0.00015 0.00000 0.01458 0.01458 0.12130 D25 -1.96538 0.00001 0.00000 0.01412 0.01412 -1.95126 D26 -0.00685 0.00013 0.00000 0.00640 0.00639 -0.00046 D27 -3.13614 0.00009 0.00000 0.00387 0.00386 -3.13228 D28 -0.00270 -0.00002 0.00000 -0.00040 -0.00040 -0.00310 D29 -3.13405 -0.00006 0.00000 -0.00366 -0.00367 -3.13772 D30 1.16527 -0.00028 0.00000 -0.00623 -0.00622 1.15904 D31 -1.34898 0.00015 0.00000 0.00287 0.00287 -1.34611 D32 -2.65407 -0.00013 0.00000 0.00127 0.00128 -2.65279 D33 -3.01116 -0.00012 0.00000 -0.00125 -0.00125 -3.01241 D34 0.75778 0.00031 0.00000 0.00785 0.00785 0.76562 D35 -0.54731 0.00003 0.00000 0.00625 0.00625 -0.54106 D36 -0.91120 -0.00014 0.00000 -0.00281 -0.00282 -0.91402 D37 2.85774 0.00028 0.00000 0.00629 0.00628 2.86402 D38 1.55265 0.00001 0.00000 0.00469 0.00469 1.55733 D39 -0.04465 0.00035 0.00000 0.01176 0.01176 -0.03289 D40 -2.59000 0.00011 0.00000 0.00482 0.00481 -2.58520 D41 2.45427 0.00045 0.00000 0.00638 0.00639 2.46065 D42 -0.09109 0.00021 0.00000 -0.00056 -0.00057 -0.09165 D43 0.07452 0.00027 0.00000 0.00694 0.00694 0.08146 D44 2.65918 0.00044 0.00000 0.00688 0.00689 2.66607 D45 -2.37848 -0.00007 0.00000 0.00002 0.00002 -2.37846 D46 0.20618 0.00010 0.00000 -0.00003 -0.00003 0.20615 D47 -2.92735 -0.00045 0.00000 -0.00532 -0.00532 -2.93267 D48 0.23284 -0.00047 0.00000 -0.00624 -0.00623 0.22661 D49 -0.30917 0.00007 0.00000 0.00347 0.00346 -0.30572 D50 2.85102 0.00005 0.00000 0.00255 0.00254 2.85356 D51 2.23595 0.00028 0.00000 -0.00082 -0.00081 2.23513 D52 -0.88704 0.00026 0.00000 -0.00173 -0.00173 -0.88877 D53 0.12020 0.00006 0.00000 -0.00590 -0.00590 0.11430 D54 3.11798 0.00022 0.00000 0.00558 0.00560 3.12358 D55 -2.45308 -0.00017 0.00000 -0.01210 -0.01211 -2.46519 D56 0.54470 -0.00002 0.00000 -0.00062 -0.00062 0.54408 D57 1.29075 -0.00023 0.00000 -0.00611 -0.00613 1.28463 D58 -1.99466 -0.00007 0.00000 0.00536 0.00537 -1.98929 D59 -0.20295 -0.00029 0.00000 -0.00371 -0.00371 -0.20666 D60 -2.55073 -0.00042 0.00000 -0.00646 -0.00646 -2.55719 D61 2.29029 -0.00030 0.00000 -0.00929 -0.00928 2.28101 D62 -0.05749 -0.00043 0.00000 -0.01204 -0.01204 -0.06952 D63 3.13938 -0.00022 0.00000 -0.00668 -0.00669 3.13269 D64 -0.19637 -0.00013 0.00000 -0.00227 -0.00227 -0.19863 D65 -0.02103 -0.00020 0.00000 -0.00579 -0.00579 -0.02682 D66 2.92641 -0.00011 0.00000 -0.00137 -0.00137 2.92503 D67 -2.81986 0.00007 0.00000 0.00337 0.00337 -2.81649 D68 0.53069 -0.00022 0.00000 -0.01091 -0.01092 0.51977 D69 0.51178 -0.00001 0.00000 -0.00093 -0.00093 0.51085 D70 -2.42085 -0.00030 0.00000 -0.01521 -0.01522 -2.43607 D71 -0.27920 0.00013 0.00000 0.00361 0.00359 -0.27561 D72 2.63893 0.00043 0.00000 0.01882 0.01881 2.65774 D73 2.73173 0.00025 0.00000 0.00983 0.00981 2.74154 D74 -0.26060 -0.00010 0.00000 -0.00281 -0.00280 -0.26340 D75 -0.10239 0.00009 0.00000 -0.00083 -0.00083 -0.10322 D76 3.02536 0.00013 0.00000 0.00200 0.00200 3.02736 D77 1.22455 -0.00013 0.00000 -0.00124 -0.00124 1.22331 D78 -1.93088 -0.00009 0.00000 0.00159 0.00159 -1.92929 D79 -2.71242 0.00002 0.00000 0.00110 0.00110 -2.71132 D80 0.41533 0.00006 0.00000 0.00393 0.00394 0.41926 D81 0.01094 -0.00010 0.00000 -0.00574 -0.00573 0.00521 D82 3.14133 -0.00004 0.00000 -0.00213 -0.00213 3.13921 D83 -3.11908 -0.00008 0.00000 -0.00429 -0.00429 -3.12337 D84 0.01132 -0.00003 0.00000 -0.00068 -0.00068 0.01064 D85 -2.96059 0.00003 0.00000 0.00174 0.00173 -2.95885 D86 0.18185 0.00003 0.00000 0.00175 0.00175 0.18360 D87 0.19267 -0.00003 0.00000 -0.00203 -0.00202 0.19065 D88 -2.94808 -0.00003 0.00000 -0.00201 -0.00201 -2.95009 D89 -3.13159 -0.00001 0.00000 -0.00069 -0.00068 -3.13228 D90 0.02363 -0.00005 0.00000 -0.00217 -0.00217 0.02146 D91 0.00916 -0.00002 0.00000 -0.00070 -0.00070 0.00846 D92 -3.11880 -0.00005 0.00000 -0.00219 -0.00219 -3.12098 D93 3.13327 0.00002 0.00000 0.00103 0.00103 3.13430 D94 -0.00809 0.00003 0.00000 0.00159 0.00159 -0.00650 D95 -0.00750 0.00002 0.00000 0.00105 0.00105 -0.00645 D96 3.13433 0.00004 0.00000 0.00161 0.00161 3.13593 D97 -0.00449 -0.00000 0.00000 -0.00012 -0.00012 -0.00462 D98 -3.13984 -0.00001 0.00000 -0.00045 -0.00045 -3.14028 D99 3.12366 0.00003 0.00000 0.00136 0.00136 3.12502 D100 -0.01168 0.00002 0.00000 0.00104 0.00104 -0.01064 D101 -0.00195 0.00001 0.00000 0.00062 0.00062 -0.00133 D102 -3.13984 0.00000 0.00000 0.00008 0.00008 -3.13976 D103 3.13343 0.00002 0.00000 0.00092 0.00092 3.13435 D104 -0.00446 0.00001 0.00000 0.00038 0.00038 -0.00408 D105 0.00359 -0.00001 0.00000 -0.00028 -0.00028 0.00331 D106 -3.13946 -0.00002 0.00000 -0.00073 -0.00073 -3.14019 D107 3.14147 0.00001 0.00000 0.00027 0.00027 -3.14145 D108 -0.00158 -0.00000 0.00000 -0.00018 -0.00018 -0.00176 D109 0.00120 -0.00001 0.00000 -0.00057 -0.00056 0.00064 D110 -3.14063 -0.00003 0.00000 -0.00113 -0.00113 3.14143 D111 -3.13893 -0.00000 0.00000 -0.00012 -0.00012 -3.13905 D112 0.00243 -0.00002 0.00000 -0.00068 -0.00068 0.00174 Item Value Threshold Converged? Maximum Force 0.003338 0.000002 NO RMS Force 0.000652 0.000001 NO Maximum Displacement 0.094749 0.000006 NO RMS Displacement 0.014529 0.000004 NO Predicted change in Energy=-1.918542D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.647342 5.291181 7.265255 2 9 0 -1.127649 8.018120 3.889104 3 9 0 3.863433 9.728342 3.917052 4 8 0 3.112431 5.659051 4.842340 5 1 0 3.316606 5.427617 3.914525 6 7 0 5.310117 7.398621 0.945370 7 7 0 4.427910 6.005359 2.475664 8 7 0 4.995603 7.075697 3.084088 9 7 0 2.040085 7.527229 8.459869 10 7 0 -0.451411 9.363857 15.420842 11 6 0 4.637757 6.249131 1.194575 12 6 0 5.513978 7.891982 2.155006 13 6 0 4.950090 7.197622 4.530871 14 6 0 3.539670 6.955003 5.036268 15 6 0 2.425707 8.042980 4.917549 16 6 0 1.063651 7.564683 4.571133 17 6 0 0.103916 8.437780 4.214202 18 6 0 0.335330 9.859875 4.410079 19 6 0 1.620131 10.251810 4.344938 20 6 0 2.651278 9.413710 4.422145 21 6 0 3.071004 7.581889 6.283606 22 6 0 2.290903 6.909372 7.342481 23 6 0 1.008588 5.499024 8.843132 24 6 0 1.313769 6.740720 9.326821 25 6 0 0.935745 7.287394 10.644377 26 6 0 0.391763 6.471018 11.643825 27 6 0 0.031223 6.999791 12.872286 28 6 0 0.217213 8.364774 13.121172 29 6 0 0.766313 9.189697 12.133385 30 6 0 1.121131 8.650299 10.907359 31 6 0 -0.152673 8.916932 14.393187 32 1 0 4.295626 5.574205 0.423492 33 1 0 6.015893 8.815659 2.400827 34 1 0 0.848362 6.505516 4.625563 35 1 0 -0.484388 10.476694 4.772547 36 1 0 3.703227 8.361242 6.696347 37 1 0 0.442381 4.709406 9.314983 38 1 0 0.255869 5.408978 11.472015 39 1 0 -0.388075 6.360655 13.640938 40 1 0 0.910761 10.246354 12.328582 41 1 0 1.546680 9.282518 10.137500 42 1 0 5.324185 8.181084 4.802190 43 1 0 5.593525 6.433128 4.973509 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.151229 0.000000 3 F 5.984139 5.276034 0.000000 4 O 2.855229 4.944911 4.240199 0.000000 5 H 3.745991 5.144196 4.335350 0.977797 0.000000 6 N 7.602511 7.105926 4.043685 4.800240 4.083483 7 N 5.584065 6.075628 4.031976 2.729755 1.907644 8 N 5.646017 6.247434 3.002027 2.940182 2.494960 9 N 2.565396 5.582777 5.367186 4.210289 5.167013 10 N 9.354413 11.629672 12.291782 11.761431 12.731349 11 C 6.834721 6.605280 4.485127 3.997625 3.133442 12 C 6.915901 6.865437 3.033368 4.239714 3.741317 13 C 4.692496 6.166360 2.821727 2.416858 2.486176 14 C 3.364163 4.922405 3.008135 1.378272 1.908133 15 C 3.699996 3.699277 2.430740 2.482009 2.939367 16 C 3.573205 2.339352 3.598336 2.811136 3.173954 17 C 4.646737 1.341103 3.985952 4.143315 4.412738 18 C 5.544941 2.409104 3.564813 5.054312 5.364559 19 C 5.756460 3.570358 2.342970 4.854669 5.131873 20 C 5.107485 4.063507 1.350345 3.806138 4.072993 21 C 2.870155 4.853105 3.291775 2.403388 3.211503 22 C 1.743180 4.984138 4.706698 2.913575 3.872795 23 C 1.714905 5.954137 7.092498 4.523063 5.442720 24 C 2.542142 6.095985 6.685228 4.951340 5.918491 25 C 3.988696 7.101075 7.732172 6.407269 7.376867 26 C 4.705355 8.052195 9.075554 7.370314 8.329794 27 C 6.080295 9.114688 10.115683 8.704681 9.669899 28 C 6.766388 9.335947 9.993501 9.178360 10.148668 29 C 6.298677 8.539781 8.797183 8.433806 9.391853 30 C 4.982518 7.396794 7.585960 7.049631 8.006591 31 C 8.197166 10.587455 11.248862 10.606290 11.576422 32 H 7.341882 6.884410 5.445053 4.575299 3.628675 33 H 7.427573 7.340384 2.786578 4.935104 4.588710 34 H 3.013462 2.595180 4.469815 2.426831 2.785618 35 H 6.135749 2.690510 4.493935 6.012626 6.377847 36 H 3.738394 5.597831 3.101469 3.329898 4.061301 37 H 2.447811 6.546201 8.125945 5.294859 6.159703 38 H 4.432483 8.137708 9.420663 7.223232 8.153779 39 H 6.777612 9.919296 11.134209 9.495321 10.449800 40 H 7.122750 8.963533 8.929751 9.051770 9.990229 41 H 4.918404 6.913262 6.652824 6.604530 7.531156 42 H 5.285584 6.518162 2.304619 3.354716 3.521350 43 H 4.704094 6.990158 3.868818 2.602350 2.704969 6 7 8 9 10 6 N 0.000000 7 N 2.249727 0.000000 8 N 2.185707 1.355757 0.000000 9 N 8.196179 6.620310 6.151259 0.000000 10 N 15.703396 14.236042 13.678491 7.618129 0.000000 11 C 1.354806 1.320853 2.093210 7.820866 15.426854 12 C 1.322189 2.200390 1.340980 7.207793 14.619668 13 C 3.609133 2.432702 1.452625 4.900387 12.347479 14 C 4.479590 2.871843 2.438301 3.781169 11.382912 15 C 4.951083 3.758127 3.301754 3.600380 10.970036 16 C 5.586252 4.259192 4.232098 4.009625 11.101739 17 C 6.234553 5.257005 5.202022 4.754318 11.258542 18 C 6.542973 5.945457 5.588206 4.974759 11.049972 19 C 5.771806 5.423113 4.803254 4.953016 11.302893 20 C 4.818503 4.308371 3.571073 4.498397 11.428057 21 C 5.791717 4.339016 3.767921 2.408714 9.953486 22 C 7.090702 5.391655 5.047473 1.301235 8.877200 23 C 9.191641 7.245190 7.179747 2.307486 7.767548 24 C 9.308725 7.561546 7.255331 1.377583 6.865405 25 C 10.640406 8.975895 8.584010 2.459504 5.389853 26 C 11.811334 10.028085 9.738074 3.737663 4.831699 27 C 13.049027 11.331791 10.975411 4.876796 3.509541 28 C 13.233340 11.688612 11.190969 5.074652 2.594938 29 C 12.207612 10.808278 10.210077 4.228595 3.510065 30 C 10.879133 9.435251 8.870990 2.845341 4.832554 31 C 14.594216 13.095279 12.561473 6.476397 1.159767 32 H 2.151754 2.101143 3.134201 8.572346 16.180739 33 H 2.150458 3.228789 2.129626 7.360645 14.548104 34 H 5.852241 4.205400 4.461038 4.143187 11.242667 35 H 7.595927 7.028455 6.666932 5.354312 10.706338 36 H 6.048345 4.887690 4.046143 2.563519 9.715095 37 H 10.048739 8.021235 8.071878 3.350224 7.729443 38 H 11.845437 9.934582 9.777543 4.091875 5.633342 39 H 13.954362 12.164838 11.871915 5.839549 3.491603 40 H 12.531618 11.288772 10.592435 4.861682 3.492332 41 H 10.109786 8.817311 8.155719 2.477687 5.649131 42 H 3.935417 3.309050 2.069232 4.958977 12.145461 43 H 4.151916 2.789422 2.083343 5.096930 12.420836 11 12 13 14 15 11 C 0.000000 12 C 2.095030 0.000000 13 C 3.482537 2.538669 0.000000 14 C 4.057420 3.616282 1.517753 0.000000 15 C 4.687387 4.146307 2.690104 1.561635 0.000000 16 C 5.089799 5.074466 3.903941 2.592051 1.484576 17 C 5.870609 5.814375 5.012352 3.831295 2.457900 18 C 6.472080 5.981334 5.328996 4.370148 2.815725 19 C 5.920498 5.052389 4.522307 3.877048 2.419869 20 C 4.937395 3.956087 3.194903 2.685447 1.474858 21 C 5.489008 4.807247 2.598212 1.472579 1.579597 22 C 6.613652 6.185761 3.880659 2.622999 2.680212 23 C 8.499056 8.411648 6.084099 4.797756 4.887754 24 C 8.799090 8.390595 6.035953 4.838326 4.730113 25 C 10.202041 9.664117 7.314231 6.192075 5.965522 26 C 11.281159 10.876301 8.479411 7.335078 7.200749 27 C 12.575873 12.071317 9.685741 8.585708 8.372553 28 C 12.894219 12.187537 9.877026 8.853917 8.501790 29 C 11.970488 11.126205 8.903402 7.940683 7.492453 30 C 10.605208 9.822211 7.578310 6.572143 6.160242 31 C 14.292262 13.525329 11.236525 10.248634 9.858984 32 H 1.080346 3.139206 4.464792 4.873989 5.457838 33 H 3.152993 1.079594 2.879422 4.066850 4.452006 34 H 5.118294 5.458381 4.160787 2.759322 2.221952 35 H 7.543908 7.036523 6.351714 5.353961 3.796398 36 H 5.966897 4.911497 2.756440 2.181770 2.213023 37 H 9.268925 9.333550 7.028398 5.739626 5.863764 38 H 11.204133 10.982699 8.568223 7.388666 7.389668 39 H 13.423241 13.004070 10.591970 9.477383 9.319072 40 H 12.403000 11.412026 9.295980 8.421520 7.878663 41 H 9.936403 9.021821 6.882171 5.950790 5.436638 42 H 4.149520 2.669679 1.086627 2.177742 2.904058 43 H 3.902268 3.174672 1.092881 2.120050 3.553847 16 17 18 19 20 16 C 0.000000 17 C 1.345656 0.000000 18 C 2.413358 1.454054 0.000000 19 C 2.753451 2.367848 1.344832 0.000000 20 C 2.441650 2.735824 2.358564 1.331029 0.000000 21 C 2.638622 3.717337 4.022840 3.604434 2.645141 22 C 3.100959 4.111578 4.596598 4.539504 3.863928 23 C 4.745519 5.557131 6.254779 6.572421 6.129300 24 C 4.833015 5.521107 5.904305 6.102522 5.743661 25 C 6.080915 6.585018 6.770866 6.995647 6.795619 26 C 7.188220 7.690924 7.988406 8.311260 8.118960 27 C 8.384160 8.776988 8.937646 9.263689 9.170418 28 C 8.629007 8.907990 8.839255 9.085779 9.093845 29 C 7.740590 7.982331 7.764299 7.906770 7.941442 30 C 6.428812 6.773347 6.655464 6.773419 6.706873 31 C 9.989032 10.193486 10.039409 10.290386 10.369696 32 H 5.622329 6.335612 7.067092 6.664533 5.782292 33 H 5.549763 6.195369 6.115250 5.016455 3.970394 34 H 1.082195 2.111175 3.400200 3.835245 3.427751 35 H 3.304059 2.194316 1.088019 2.159265 3.329432 36 H 3.481149 4.372864 4.337701 3.666423 2.717771 37 H 5.571597 6.327187 7.113148 7.537022 7.137896 38 H 7.274734 7.865913 8.347919 8.724074 8.454379 39 H 9.263830 9.665395 9.898314 10.275680 10.175704 40 H 8.209309 8.352550 7.948785 8.015099 8.138454 41 H 5.845401 6.154722 5.882522 5.873559 5.822596 42 H 4.311088 5.259546 5.278329 4.268137 2.967866 43 H 4.686371 5.893299 6.301481 5.546647 4.224297 21 22 23 24 25 21 C 0.000000 22 C 1.477178 0.000000 23 C 3.891409 2.425977 0.000000 24 C 3.613391 2.218296 1.367078 0.000000 25 C 4.864399 3.589132 2.539302 1.475705 0.000000 26 C 6.094614 4.722335 3.028057 2.508255 1.400458 27 C 7.279410 5.974368 4.409266 3.779201 2.421664 28 C 7.450459 6.309648 5.209648 4.270490 2.794915 29 C 6.489727 5.520599 4.950307 3.764837 2.421696 30 C 5.130554 4.136127 3.768850 2.486302 1.400370 31 C 8.828348 7.727471 6.620705 5.705647 4.230086 32 H 6.314383 7.326254 9.038838 9.461580 10.894507 33 H 5.026981 6.475294 8.807750 8.624659 9.803041 34 H 2.974530 3.102526 4.338961 4.730090 6.070015 35 H 4.827423 5.199287 6.601200 6.158919 6.831310 36 H 1.085104 2.126047 4.479069 3.905764 4.939539 37 H 4.934579 3.485348 1.080153 2.210361 2.942230 38 H 6.290160 4.842065 2.736005 2.737617 2.162328 39 H 8.221130 6.866482 5.070702 4.653206 3.404515 40 H 6.950378 6.156415 5.890253 4.632759 3.404794 41 H 4.479754 3.741366 4.034819 2.678094 2.147252 42 H 2.762327 4.155855 6.492075 6.215333 7.361266 43 H 3.065798 4.092206 6.071917 6.112466 7.388059 26 27 28 29 30 26 C 0.000000 27 C 1.385174 0.000000 28 C 2.408180 1.399898 0.000000 29 C 2.787682 2.425287 1.399190 0.000000 30 C 2.413219 2.788012 2.408228 1.385636 0.000000 31 C 3.719932 2.454055 1.435171 2.454718 3.720842 32 H 11.913870 13.235932 13.625410 12.753408 11.377663 33 H 11.070736 12.196930 12.196467 11.064389 9.815657 34 H 7.033184 8.301835 8.719550 7.973641 6.643452 35 H 8.001722 8.829523 8.640139 7.576447 6.599192 36 H 6.246301 7.312960 7.309630 6.234837 4.948070 37 H 2.920504 4.250802 5.281997 5.302955 4.304300 38 H 1.084396 2.131176 3.384958 3.871925 3.402010 39 H 2.146809 1.084035 2.157087 3.407170 3.872032 40 H 3.871875 3.407253 2.156282 1.084201 2.147446 41 H 3.392254 3.871241 3.392940 2.145029 1.083271 42 H 8.605875 9.723032 9.763215 8.691255 7.426904 43 H 8.458893 9.677343 9.950899 9.064462 7.754271 31 32 33 34 35 31 C 0.000000 32 H 15.037073 0.000000 33 H 13.486221 4.168476 0.000000 34 H 10.110562 5.514379 6.081907 0.000000 35 H 9.751903 8.111548 7.116021 4.191430 0.000000 36 H 8.626593 6.889646 4.899634 3.985238 5.070726 37 H 6.621595 9.729028 9.784217 5.038005 7.399611 38 H 4.583218 11.765067 11.272525 6.958976 8.432829 39 H 2.675041 14.044801 13.167307 9.100920 9.777496 40 H 2.675976 13.229416 11.254759 8.563543 7.687208 41 H 4.596991 10.755010 8.946951 6.211347 5.859523 42 H 11.069086 5.198725 2.578312 4.782438 6.245816 43 H 11.310101 4.808840 3.531791 4.758453 7.302865 36 37 38 39 40 36 H 0.000000 37 H 5.552142 0.000000 38 H 6.588410 2.275297 0.000000 39 H 8.304725 4.704271 2.454502 0.000000 40 H 6.563047 6.321310 4.956087 4.302083 0.000000 41 H 4.164250 4.775916 4.295514 4.955265 2.476735 42 H 2.499558 7.499991 8.823773 10.680231 8.966060 43 H 3.202970 6.953696 8.471720 10.531339 9.516621 41 42 43 41 H 0.000000 42 H 6.629346 0.000000 43 H 7.152816 1.776864 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3230726 0.0641094 0.0618097 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2861.3199042611 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2861.2858297397 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ 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-94797.chk" B after Tr= 0.008764 -0.002384 0.002168 Rot= 1.000000 0.000053 -0.000074 -0.000441 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= 36666048. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 3075. Iteration 1 A*A^-1 deviation from orthogonality is 2.78D-15 for 1231 242. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 3075. Iteration 1 A^-1*A deviation from orthogonality is 3.17D-15 for 2363 1849. Error on total polarization charges = 0.00836 SCF Done: E(RwB97XD) = -1754.31078680 A.U. after 12 cycles NFock= 12 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 0.000492484 -0.000444249 0.000102697 2 9 -0.000632960 -0.000361759 0.000010559 3 9 -0.000225667 -0.000780781 0.000190131 4 8 0.000046198 0.000256427 0.001036623 5 1 -0.000020740 0.000062512 -0.000239153 6 7 0.000421886 0.000359004 -0.001433467 7 7 -0.000302586 0.000234712 0.000559234 8 7 0.000092505 -0.000749294 -0.001217532 9 7 0.000002929 0.000076416 0.000577639 10 7 -0.000034182 0.000003332 0.000102777 11 6 0.000892939 0.001218947 0.001080097 12 6 -0.000933607 -0.000734242 0.000210376 13 6 -0.000496788 -0.000011474 -0.000004766 14 6 0.000182524 -0.001307257 0.000353466 15 6 -0.000483694 0.002103981 -0.000998822 16 6 0.000107350 -0.000465793 0.000017414 17 6 0.000839163 0.001079741 0.000354315 18 6 -0.000739363 -0.001728625 -0.000343157 19 6 0.000290655 0.002869466 -0.000000749 20 6 0.000733537 -0.002118127 0.000368225 21 6 0.000195152 -0.000718283 0.000366838 22 6 -0.000668690 -0.000235546 -0.000155027 23 6 -0.000212451 0.000326516 -0.000365310 24 6 0.000446932 0.000219656 -0.000076607 25 6 0.000020235 0.000327953 0.000014305 26 6 0.000086964 -0.000041899 -0.000215954 27 6 -0.000056557 0.000274519 0.000293690 28 6 0.000020911 -0.000258035 -0.000198983 29 6 -0.000131192 0.000179959 0.000380088 30 6 0.000010407 -0.000555513 -0.000258597 31 6 0.000013318 0.000098157 0.000017004 32 1 0.000053381 0.000125282 0.000107535 33 1 -0.000030026 0.000014193 -0.000042769 34 1 -0.000010081 0.000109267 -0.000116461 35 1 0.000013366 0.000055515 -0.000094121 36 1 -0.000000239 0.000091282 -0.000172677 37 1 0.000016902 -0.000010179 -0.000185306 38 1 -0.000001083 0.000043326 0.000024361 39 1 0.000016932 0.000038958 -0.000017505 40 1 -0.000010017 -0.000072883 -0.000011396 41 1 0.000009626 0.000022677 -0.000040519 42 1 -0.000153512 0.000282716 -0.000142710 43 1 0.000137137 0.000119426 0.000164215 ------------------------------------------------------------------- Cartesian Forces: Max 0.002869466 RMS 0.000579024 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001711846 RMS 0.000412243 Search for a local minimum. Step number 2 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 DE= -1.36D-04 DEPred=-1.92D-04 R= 7.11D-01 TightC=F SS= 1.41D+00 RLast= 7.39D-02 DXNew= 5.0454D-01 2.2164D-01 Trust test= 7.11D-01 RLast= 7.39D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Eigenvalues --- 0.00517 0.01005 0.01069 0.01089 0.01213 Eigenvalues --- 0.01434 0.01564 0.01612 0.01612 0.01643 Eigenvalues --- 0.01718 0.01772 0.01787 0.01872 0.01975 Eigenvalues --- 0.02023 0.02097 0.02103 0.02105 0.02153 Eigenvalues --- 0.02158 0.02175 0.02187 0.02188 0.02212 Eigenvalues --- 0.02213 0.02217 0.02286 0.02382 0.02484 Eigenvalues --- 0.02496 0.02519 0.02540 0.02567 0.02584 Eigenvalues --- 0.02715 0.02836 0.04532 0.04559 0.05104 Eigenvalues --- 0.05654 0.09135 0.09175 0.11223 0.12591 Eigenvalues --- 0.14413 0.15744 0.15896 0.15997 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16046 0.17625 0.19384 0.20508 0.21285 Eigenvalues --- 0.22028 0.22172 0.22629 0.22953 0.23265 Eigenvalues --- 0.23472 0.23813 0.23968 0.24173 0.24465 Eigenvalues --- 0.24625 0.24881 0.24957 0.24999 0.24999 Eigenvalues --- 0.25000 0.25000 0.30092 0.30516 0.30544 Eigenvalues --- 0.31561 0.32586 0.33333 0.34045 0.34730 Eigenvalues --- 0.34906 0.34994 0.35069 0.35200 0.35316 Eigenvalues --- 0.35396 0.35418 0.35455 0.35570 0.35723 Eigenvalues --- 0.35888 0.35944 0.35969 0.36764 0.38045 Eigenvalues --- 0.40254 0.41926 0.42532 0.45725 0.45980 Eigenvalues --- 0.46748 0.46845 0.47937 0.48300 0.49254 Eigenvalues --- 0.49723 0.50020 0.51604 0.52616 0.54133 Eigenvalues --- 0.54814 0.55406 0.56841 0.58051 0.60593 Eigenvalues --- 0.62182 0.64179 1.28152 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 2 1 RFO step: Lambda=-1.81572739D-04. DidBck=F Rises=F RFO-DIIS coefs: 1.13438 -0.13438 Iteration 1 RMS(Cart)= 0.02627856 RMS(Int)= 0.00015710 Iteration 2 RMS(Cart)= 0.00035179 RMS(Int)= 0.00000439 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000439 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29413 -0.00008 -0.00002 -0.00021 -0.00023 3.29390 R2 3.24070 -0.00009 -0.00024 -0.00072 -0.00096 3.23974 R3 2.53432 0.00069 0.00049 0.00198 0.00247 2.53679 R4 2.55178 -0.00045 -0.00043 -0.00156 -0.00199 2.54980 R5 1.84777 0.00021 -0.00077 -0.00130 -0.00206 1.84571 R6 2.60456 -0.00042 -0.00005 -0.00076 -0.00081 2.60375 R7 2.56021 -0.00033 0.00041 0.00042 0.00083 2.56104 R8 2.49858 -0.00022 0.00075 0.00131 0.00206 2.50064 R9 2.56201 -0.00125 0.00014 -0.00154 -0.00140 2.56061 R10 2.49605 0.00029 -0.00014 0.00008 -0.00007 2.49598 R11 2.53409 0.00001 -0.00053 -0.00113 -0.00166 2.53243 R12 2.74506 0.00070 0.00019 0.00186 0.00205 2.74711 R13 2.45898 0.00028 0.00021 0.00079 0.00100 2.45998 R14 2.60326 -0.00051 0.00039 0.00002 0.00041 2.60367 R15 2.19164 0.00010 0.00012 0.00031 0.00042 2.19206 R16 2.04156 -0.00017 -0.00006 -0.00050 -0.00057 2.04099 R17 2.04014 -0.00001 -0.00013 -0.00031 -0.00044 2.03970 R18 2.86814 0.00007 -0.00008 0.00003 -0.00005 2.86809 R19 2.05343 0.00017 -0.00026 -0.00017 -0.00042 2.05301 R20 2.06524 0.00006 -0.00038 -0.00064 -0.00102 2.06423 R21 2.95106 -0.00028 0.00070 0.00186 0.00256 2.95363 R22 2.78277 -0.00008 -0.00044 -0.00139 -0.00182 2.78095 R23 2.80544 -0.00035 -0.00040 -0.00195 -0.00235 2.80309 R24 2.78708 -0.00136 -0.00028 -0.00379 -0.00407 2.78301 R25 2.98501 0.00083 0.00021 0.00213 0.00234 2.98734 R26 2.54292 -0.00003 -0.00002 -0.00012 -0.00014 2.54278 R27 2.04505 -0.00011 -0.00006 -0.00038 -0.00044 2.04461 R28 2.74776 -0.00043 -0.00027 -0.00124 -0.00151 2.74625 R29 2.54136 0.00116 0.00046 0.00273 0.00320 2.54456 R30 2.05606 -0.00001 -0.00011 -0.00026 -0.00037 2.05569 R31 2.51528 0.00144 0.00051 0.00299 0.00350 2.51878 R32 2.79146 -0.00002 0.00002 -0.00001 0.00001 2.79147 R33 2.05055 -0.00000 -0.00021 -0.00045 -0.00066 2.04989 R34 2.58340 0.00021 -0.00004 0.00021 0.00017 2.58357 R35 2.04119 -0.00008 -0.00013 -0.00046 -0.00060 2.04060 R36 2.78868 0.00012 0.00004 0.00035 0.00039 2.78907 R37 2.64648 0.00001 0.00021 0.00046 0.00066 2.64715 R38 2.64632 -0.00035 0.00026 -0.00005 0.00021 2.64653 R39 2.61760 0.00030 -0.00013 0.00022 0.00008 2.61768 R40 2.04921 -0.00005 -0.00025 -0.00063 -0.00088 2.04833 R41 2.64542 -0.00023 0.00022 0.00008 0.00031 2.64573 R42 2.04853 -0.00004 -0.00018 -0.00047 -0.00065 2.04788 R43 2.64409 -0.00012 0.00015 0.00010 0.00025 2.64434 R44 2.71208 0.00015 -0.00023 -0.00019 -0.00042 2.71166 R45 2.61847 0.00035 -0.00016 0.00024 0.00009 2.61856 R46 2.04884 -0.00007 -0.00016 -0.00050 -0.00065 2.04819 R47 2.04709 0.00005 -0.00017 -0.00026 -0.00043 2.04666 A1 1.55504 -0.00037 0.00057 0.00005 0.00061 1.55565 A2 1.86642 -0.00015 0.00001 -0.00072 -0.00070 1.86572 A3 1.79756 -0.00144 0.00077 -0.00297 -0.00220 1.79536 A4 1.79572 -0.00073 0.00066 -0.00116 -0.00051 1.79521 A5 1.90870 0.00010 0.00025 0.00059 0.00083 1.90953 A6 2.09452 0.00089 0.00007 0.00302 0.00309 2.09761 A7 2.27979 -0.00099 -0.00031 -0.00366 -0.00397 2.27582 A8 1.95083 -0.00018 -0.00005 -0.00068 -0.00074 1.95008 A9 1.99746 0.00124 -0.00102 0.00219 0.00117 1.99863 A10 2.16028 -0.00064 0.00070 -0.00080 -0.00009 2.16019 A11 2.12544 -0.00060 0.00032 -0.00139 -0.00107 2.12437 A12 1.92529 0.00082 -0.00065 0.00137 0.00072 1.92601 A13 2.21335 -0.00045 0.00066 -0.00016 0.00050 2.21385 A14 2.14453 -0.00037 -0.00001 -0.00119 -0.00121 2.14332 A15 1.92554 0.00140 -0.00079 0.00358 0.00278 1.92832 A16 1.89006 -0.00080 0.00065 -0.00531 -0.00467 1.88539 A17 1.90311 -0.00003 0.00012 0.00483 0.00494 1.90805 A18 1.96217 -0.00060 0.00058 -0.00405 -0.00346 1.95871 A19 1.87594 -0.00016 -0.00026 0.00235 0.00207 1.87800 A20 1.90635 0.00020 -0.00031 -0.00106 -0.00137 1.90498 A21 1.97307 0.00100 0.00023 0.00524 0.00546 1.97854 A22 2.00784 0.00049 -0.00130 0.00090 -0.00039 2.00745 A23 2.00513 -0.00034 0.00048 -0.00078 -0.00031 2.00482 A24 2.12492 -0.00148 0.00060 -0.00713 -0.00653 2.11840 A25 2.10570 -0.00051 -0.00015 -0.00170 -0.00185 2.10385 A26 2.03503 0.00042 -0.00025 0.00208 0.00182 2.03686 A27 2.16994 -0.00076 0.00092 -0.00516 -0.00424 2.16571 A28 1.94054 0.00031 -0.00014 0.00109 0.00094 1.94148 A29 2.07437 0.00003 -0.00043 0.00015 -0.00028 2.07409 A30 2.09359 -0.00012 0.00015 0.00203 0.00218 2.09577 A31 2.10274 -0.00032 0.00015 -0.00150 -0.00135 2.10138 A32 2.07842 0.00022 -0.00027 0.00064 0.00037 2.07879 A33 2.10189 0.00010 0.00013 0.00087 0.00100 2.10289 A34 2.11323 -0.00040 -0.00004 -0.00134 -0.00138 2.11185 A35 2.07699 -0.00000 -0.00001 -0.00005 -0.00006 2.07693 A36 2.07753 0.00041 0.00015 0.00164 0.00179 2.07932 A37 2.01590 0.00049 0.00015 0.00275 0.00290 2.01880 A38 2.07080 -0.00019 0.00008 -0.00074 -0.00067 2.07013 A39 2.17814 -0.00030 0.00014 -0.00111 -0.00098 2.17716 A40 2.15772 -0.00171 -0.00070 -0.00626 -0.00695 2.15077 A41 2.07086 -0.00135 0.00038 -0.00359 -0.00321 2.06766 A42 2.12587 0.00040 -0.00072 -0.00047 -0.00119 2.12469 A43 2.07854 0.00095 0.00054 0.00388 0.00442 2.08296 A44 2.19130 0.00056 -0.00007 0.00021 0.00015 2.19144 A45 2.02920 -0.00056 -0.00049 -0.00083 -0.00132 2.02787 A46 2.13776 0.00084 -0.00077 -0.00038 -0.00115 2.13661 A47 1.93619 -0.00081 0.00035 -0.00194 -0.00159 1.93460 A48 1.94123 0.00005 0.00049 0.00138 0.00187 1.94311 A49 1.99068 0.00033 -0.00040 0.00024 -0.00018 1.99050 A50 2.19671 -0.00007 -0.00005 -0.00037 -0.00042 2.19629 A51 2.09574 -0.00027 0.00046 0.00008 0.00054 2.09628 A52 1.93101 0.00032 -0.00045 0.00006 -0.00041 1.93060 A53 2.10433 -0.00032 0.00003 -0.00120 -0.00118 2.10315 A54 2.24777 0.00000 0.00043 0.00122 0.00164 2.24941 A55 1.99721 -0.00011 0.00035 0.00027 0.00062 1.99782 A56 2.07767 -0.00011 0.00022 0.00017 0.00039 2.07805 A57 2.20829 0.00021 -0.00056 -0.00047 -0.00103 2.20726 A58 2.11850 0.00018 -0.00047 -0.00040 -0.00087 2.11763 A59 2.08782 -0.00008 0.00019 0.00014 0.00033 2.08815 A60 2.07686 -0.00010 0.00028 0.00026 0.00054 2.07740 A61 2.10772 0.00004 -0.00017 -0.00022 -0.00039 2.10733 A62 2.10194 -0.00000 0.00029 0.00063 0.00092 2.10286 A63 2.07346 -0.00004 -0.00012 -0.00041 -0.00053 2.07294 A64 2.08899 0.00001 -0.00030 -0.00058 -0.00087 2.08812 A65 2.09954 0.00001 -0.00027 -0.00049 -0.00077 2.09878 A66 2.09464 -0.00003 0.00057 0.00107 0.00164 2.09627 A67 2.09612 -0.00004 0.00064 0.00123 0.00187 2.09799 A68 2.09263 0.00005 -0.00025 -0.00039 -0.00064 2.09199 A69 2.09443 -0.00001 -0.00038 -0.00084 -0.00123 2.09320 A70 2.08936 -0.00000 -0.00049 -0.00107 -0.00156 2.08780 A71 2.09414 0.00000 0.00061 0.00129 0.00190 2.09604 A72 2.09968 0.00000 -0.00012 -0.00022 -0.00034 2.09934 A73 2.10729 0.00009 0.00004 0.00037 0.00041 2.10771 A74 2.07893 -0.00005 0.00045 0.00076 0.00121 2.08014 A75 2.09696 -0.00004 -0.00049 -0.00113 -0.00162 2.09534 A76 3.14227 -0.00008 0.00020 -0.00349 -0.00328 3.13899 A77 3.14151 0.00001 -0.00003 0.00037 0.00035 3.14186 D1 0.00286 0.00029 -0.00109 0.01023 0.00913 0.01199 D2 3.13402 0.00016 -0.00073 0.00453 0.00380 3.13782 D3 -0.00440 -0.00027 0.00100 -0.00984 -0.00884 -0.01324 D4 3.12540 -0.00011 0.00083 -0.00353 -0.00270 3.12270 D5 -0.84198 0.00012 0.00020 -0.00053 -0.00033 -0.84231 D6 1.70784 -0.00042 -0.00026 -0.00454 -0.00480 1.70304 D7 2.92956 0.00011 -0.00050 -0.00368 -0.00419 2.92537 D8 -0.00849 0.00003 0.00002 0.00125 0.00127 -0.00722 D9 3.13543 -0.00006 0.00024 -0.00186 -0.00162 3.13381 D10 0.00516 0.00009 -0.00047 0.00228 0.00181 0.00697 D11 -3.13190 -0.00002 -0.00121 -0.00306 -0.00428 -3.13618 D12 -0.00439 0.00019 -0.00069 0.00531 0.00462 0.00023 D13 3.11943 0.00011 -0.00052 0.00249 0.00196 3.12139 D14 0.00809 -0.00013 0.00042 -0.00408 -0.00366 0.00443 D15 -3.13577 -0.00004 0.00020 -0.00104 -0.00084 -3.13661 D16 -0.00058 -0.00019 0.00076 -0.00497 -0.00421 -0.00479 D17 3.13669 -0.00008 0.00148 0.00013 0.00160 3.13829 D18 -3.12190 -0.00011 0.00056 -0.00184 -0.00129 -3.12320 D19 0.01537 -0.00001 0.00127 0.00325 0.00451 0.01988 D20 -0.84399 -0.00034 0.00238 -0.00316 -0.00079 -0.84477 D21 -2.99820 0.00003 0.00173 0.00310 0.00483 -2.99337 D22 1.21242 0.00027 0.00167 0.00469 0.00638 1.21880 D23 2.27552 -0.00043 0.00261 -0.00660 -0.00400 2.27152 D24 0.12130 -0.00005 0.00196 -0.00034 0.00162 0.12292 D25 -1.95126 0.00018 0.00190 0.00126 0.00316 -1.94809 D26 -0.00046 -0.00022 0.00086 -0.00756 -0.00670 -0.00716 D27 -3.13228 -0.00010 0.00052 -0.00222 -0.00169 -3.13397 D28 -0.00310 0.00000 -0.00005 -0.00033 -0.00038 -0.00348 D29 -3.13772 0.00008 -0.00049 0.00297 0.00247 -3.13524 D30 1.15904 0.00057 -0.00084 0.02715 0.02632 1.18536 D31 -1.34611 0.00031 0.00039 0.02799 0.02839 -1.31772 D32 -2.65279 0.00070 0.00017 0.03109 0.03127 -2.62152 D33 -3.01241 0.00012 -0.00017 0.02013 0.01996 -2.99245 D34 0.76562 -0.00013 0.00105 0.02097 0.02203 0.78765 D35 -0.54106 0.00025 0.00084 0.02407 0.02491 -0.51615 D36 -0.91402 -0.00009 -0.00038 0.01792 0.01753 -0.89649 D37 2.86402 -0.00035 0.00084 0.01875 0.01960 2.88362 D38 1.55733 0.00004 0.00063 0.02185 0.02248 1.57981 D39 -0.03289 -0.00022 0.00158 0.00029 0.00187 -0.03102 D40 -2.58520 -0.00029 0.00065 0.00363 0.00427 -2.58093 D41 2.46065 0.00019 0.00086 0.00080 0.00166 2.46232 D42 -0.09165 0.00012 -0.00008 0.00413 0.00406 -0.08759 D43 0.08146 -0.00011 0.00093 -0.00186 -0.00093 0.08053 D44 2.66607 -0.00002 0.00093 0.00014 0.00106 2.66714 D45 -2.37846 -0.00071 0.00000 -0.00800 -0.00799 -2.38645 D46 0.20615 -0.00062 -0.00000 -0.00600 -0.00600 0.20016 D47 -2.93267 0.00022 -0.00071 0.00478 0.00407 -2.92860 D48 0.22661 0.00017 -0.00084 0.00378 0.00295 0.22956 D49 -0.30572 -0.00008 0.00046 -0.00027 0.00019 -0.30552 D50 2.85356 -0.00013 0.00034 -0.00127 -0.00093 2.85263 D51 2.23513 0.00021 -0.00011 0.00543 0.00533 2.24046 D52 -0.88877 0.00016 -0.00023 0.00444 0.00420 -0.88457 D53 0.11430 0.00026 -0.00079 -0.00089 -0.00168 0.11262 D54 3.12358 0.00025 0.00075 -0.00233 -0.00157 3.12201 D55 -2.46519 0.00014 -0.00163 0.00186 0.00023 -2.46496 D56 0.54408 0.00012 -0.00008 0.00042 0.00034 0.54442 D57 1.28463 -0.00022 -0.00082 -0.00318 -0.00401 1.28061 D58 -1.98929 -0.00023 0.00072 -0.00462 -0.00390 -1.99319 D59 -0.20666 0.00015 -0.00050 0.00146 0.00096 -0.20570 D60 -2.55719 0.00011 -0.00087 0.00208 0.00121 -2.55598 D61 2.28101 0.00063 -0.00125 0.00727 0.00603 2.28703 D62 -0.06952 0.00058 -0.00162 0.00789 0.00627 -0.06326 D63 3.13269 0.00008 -0.00090 0.00099 0.00009 3.13278 D64 -0.19863 0.00016 -0.00030 0.00251 0.00220 -0.19643 D65 -0.02682 0.00014 -0.00078 0.00199 0.00122 -0.02561 D66 2.92503 0.00022 -0.00018 0.00351 0.00333 2.92837 D67 -2.81649 -0.00007 0.00045 -0.00195 -0.00150 -2.81799 D68 0.51977 -0.00006 -0.00147 -0.00657 -0.00804 0.51173 D69 0.51085 -0.00011 -0.00013 -0.00329 -0.00342 0.50743 D70 -2.43607 -0.00010 -0.00204 -0.00791 -0.00996 -2.44603 D71 -0.27561 0.00006 0.00048 0.00297 0.00344 -0.27217 D72 2.65774 0.00007 0.00253 0.00800 0.01052 2.66826 D73 2.74154 -0.00012 0.00132 -0.00295 -0.00163 2.73990 D74 -0.26340 0.00003 -0.00038 -0.00123 -0.00161 -0.26501 D75 -0.10322 -0.00001 -0.00011 0.00956 0.00945 -0.09377 D76 3.02736 -0.00014 0.00027 0.00355 0.00382 3.03118 D77 1.22331 0.00037 -0.00017 0.01014 0.00998 1.23328 D78 -1.92929 0.00024 0.00021 0.00413 0.00434 -1.92495 D79 -2.71132 0.00008 0.00015 0.00823 0.00837 -2.70295 D80 0.41926 -0.00005 0.00053 0.00221 0.00274 0.42200 D81 0.00521 0.00021 -0.00077 0.00800 0.00723 0.01244 D82 3.13921 0.00013 -0.00029 0.00442 0.00413 -3.13984 D83 -3.12337 0.00004 -0.00058 0.00105 0.00047 -3.12289 D84 0.01064 -0.00005 -0.00009 -0.00253 -0.00263 0.00801 D85 -2.95885 -0.00003 0.00023 -0.00113 -0.00090 -2.95975 D86 0.18360 -0.00004 0.00024 -0.00139 -0.00116 0.18244 D87 0.19065 0.00006 -0.00027 0.00260 0.00233 0.19297 D88 -2.95009 0.00005 -0.00027 0.00234 0.00207 -2.94802 D89 -3.13228 -0.00001 -0.00009 -0.00046 -0.00056 -3.13283 D90 0.02146 -0.00000 -0.00029 -0.00078 -0.00107 0.02039 D91 0.00846 -0.00000 -0.00009 -0.00020 -0.00030 0.00817 D92 -3.12098 0.00000 -0.00029 -0.00052 -0.00081 -3.12180 D93 3.13430 0.00000 0.00014 0.00039 0.00053 3.13483 D94 -0.00650 0.00001 0.00021 0.00077 0.00099 -0.00551 D95 -0.00645 -0.00000 0.00014 0.00013 0.00028 -0.00618 D96 3.13593 0.00000 0.00022 0.00052 0.00073 3.13667 D97 -0.00462 0.00000 -0.00002 0.00003 0.00001 -0.00460 D98 -3.14028 0.00000 -0.00006 0.00002 -0.00004 -3.14032 D99 3.12502 -0.00000 0.00018 0.00035 0.00053 3.12556 D100 -0.01064 0.00000 0.00014 0.00034 0.00048 -0.01016 D101 -0.00133 0.00000 0.00008 0.00021 0.00029 -0.00104 D102 -3.13976 0.00001 0.00001 0.00024 0.00025 -3.13951 D103 3.13435 -0.00000 0.00012 0.00021 0.00034 3.13469 D104 -0.00408 0.00000 0.00005 0.00024 0.00029 -0.00379 D105 0.00331 -0.00001 -0.00004 -0.00028 -0.00031 0.00299 D106 -3.14019 0.00000 -0.00010 -0.00015 -0.00025 -3.14043 D107 -3.14145 -0.00001 0.00004 -0.00030 -0.00027 3.14147 D108 -0.00176 -0.00000 -0.00002 -0.00018 -0.00020 -0.00196 D109 0.00064 0.00001 -0.00008 0.00010 0.00003 0.00067 D110 3.14143 0.00000 -0.00015 -0.00028 -0.00043 3.14099 D111 -3.13905 0.00000 -0.00002 -0.00002 -0.00004 -3.13909 D112 0.00174 -0.00001 -0.00009 -0.00041 -0.00050 0.00124 Item Value Threshold Converged? Maximum Force 0.001712 0.000002 NO RMS Force 0.000412 0.000001 NO Maximum Displacement 0.164601 0.000006 NO RMS Displacement 0.026268 0.000004 NO Predicted change in Energy=-9.148698D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.659563 5.274254 7.283485 2 9 0 -1.123502 8.007846 3.898508 3 9 0 3.877564 9.681787 3.905797 4 8 0 3.111130 5.633794 4.853811 5 1 0 3.309136 5.400473 3.926283 6 7 0 5.294037 7.468190 0.948597 7 7 0 4.410861 6.037617 2.445284 8 7 0 4.986589 7.087519 3.079563 9 7 0 2.047068 7.518708 8.464307 10 7 0 -0.462264 9.384390 15.411515 11 6 0 4.618961 6.314212 1.170629 12 6 0 5.502396 7.927740 2.171900 13 6 0 4.950236 7.174376 4.530220 14 6 0 3.542637 6.928738 5.041905 15 6 0 2.430562 8.020283 4.920403 16 6 0 1.066377 7.547094 4.580755 17 6 0 0.112193 8.423785 4.218074 18 6 0 0.352396 9.845702 4.398075 19 6 0 1.640225 10.232928 4.329698 20 6 0 2.663845 9.383438 4.414195 21 6 0 3.078646 7.560949 6.287164 22 6 0 2.297762 6.894926 7.349571 23 6 0 1.010046 5.493887 8.854803 24 6 0 1.317902 6.736951 9.333509 25 6 0 0.936192 7.290280 10.647450 26 6 0 0.388041 6.478016 11.648461 27 6 0 0.024525 7.012222 12.873740 28 6 0 0.212054 8.378246 13.116593 29 6 0 0.764808 9.199710 12.127772 30 6 0 1.122365 8.654190 10.905203 31 6 0 -0.160453 8.936159 14.385077 32 1 0 4.271010 5.661308 0.383770 33 1 0 6.010536 8.840752 2.442494 34 1 0 0.845184 6.489851 4.643629 35 1 0 -0.465581 10.472045 4.747314 36 1 0 3.714187 8.340157 6.694125 37 1 0 0.441528 4.707037 9.327777 38 1 0 0.250640 5.415958 11.480943 39 1 0 -0.397756 6.376291 13.642934 40 1 0 0.910178 10.256775 12.318102 41 1 0 1.550247 9.283650 10.134696 42 1 0 5.327391 8.151716 4.818027 43 1 0 5.595535 6.402047 4.954844 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.164886 0.000000 3 F 5.979519 5.273783 0.000000 4 O 2.853004 4.947811 4.227576 0.000000 5 H 3.742704 5.142708 4.318932 0.976706 0.000000 6 N 7.625849 7.083644 3.956190 4.835369 4.133025 7 N 5.617878 6.051680 3.962004 2.766474 1.952718 8 N 5.659505 6.233047 2.939868 2.962874 2.525253 9 N 2.565555 5.580169 5.367461 4.209608 5.164629 10 N 9.352018 11.613847 12.300574 11.760154 12.728143 11 C 6.870703 6.579179 4.401292 4.037618 3.184994 12 C 6.923630 6.847635 2.953499 4.262979 3.778270 13 C 4.692490 6.163117 2.797791 2.420829 2.490920 14 C 3.362732 4.923889 2.997031 1.377846 1.906497 15 C 3.703953 3.698080 2.425662 2.482526 2.936592 16 C 3.580841 2.339513 3.593780 2.813590 3.172741 17 C 4.659468 1.342412 3.982223 4.145097 4.409762 18 C 5.561691 2.409472 3.563147 5.055539 5.359567 19 C 5.771800 3.574227 2.342891 4.856984 5.128414 20 C 5.111438 4.062287 1.349294 3.801731 4.064292 21 C 2.869743 4.854219 3.287421 2.401975 3.208512 22 C 1.743056 4.985326 4.703397 2.912187 3.869776 23 C 1.714395 5.952889 7.088994 4.521290 5.439196 24 C 2.541420 6.092197 6.684608 4.949779 5.915174 25 C 3.987967 7.092634 7.734395 6.406289 7.374030 26 C 4.703065 8.042818 9.076881 7.368527 8.326220 27 C 6.078226 9.102968 10.119115 8.703243 9.666612 28 C 6.764258 9.321695 9.998697 9.176612 10.144991 29 C 6.298961 8.526842 8.804687 8.433948 9.390007 30 C 4.982909 7.386166 7.592020 7.049632 8.004622 31 C 8.194791 10.571535 11.255081 10.604428 11.572618 32 H 7.387526 6.852765 5.359452 4.618155 3.680032 33 H 7.421999 7.328588 2.719956 4.950312 4.618951 34 H 3.018233 2.595234 4.464099 2.431361 2.787900 35 H 6.161609 2.688048 4.493948 6.017713 6.375219 36 H 3.737457 5.597244 3.098618 3.327887 4.057925 37 H 2.446318 6.543823 8.121105 5.291693 6.154687 38 H 4.429875 8.130159 9.419911 7.221408 8.150309 39 H 6.774189 9.906691 11.136270 9.492748 10.445410 40 H 7.122812 8.948916 8.938840 9.051617 9.988058 41 H 4.921038 6.904104 6.661389 6.606478 7.531079 42 H 5.273636 6.517686 2.296798 3.354553 3.526741 43 H 4.710240 6.988554 3.848196 2.602439 2.699760 6 7 8 9 10 6 N 0.000000 7 N 2.250914 0.000000 8 N 2.186424 1.355015 0.000000 9 N 8.187261 6.633987 6.149973 0.000000 10 N 15.683840 14.250312 13.676355 7.618479 0.000000 11 C 1.355246 1.320816 2.092171 7.827080 15.428794 12 C 1.323280 2.199716 1.340104 7.190339 14.594054 13 C 3.610062 2.435181 1.453710 4.901427 12.352405 14 C 4.484817 2.879297 2.441515 3.781220 11.384124 15 C 4.927427 3.738818 3.285120 3.599708 10.967801 16 C 5.574219 4.245507 4.222896 4.005562 11.091337 17 C 6.201141 5.226387 5.180883 4.753251 11.249261 18 C 6.478525 5.897969 5.551738 4.982073 11.053160 19 C 5.694380 5.369179 4.759684 4.962610 11.311372 20 C 4.753573 4.257134 3.528120 4.501226 11.433005 21 C 5.780732 4.342279 3.762060 2.409540 9.955740 22 C 7.090752 5.408530 5.049738 1.301763 8.877507 23 C 9.206441 7.276203 7.190686 2.308204 7.764933 24 C 9.308658 7.583081 7.259064 1.377803 6.864407 25 C 10.634388 8.995444 8.586020 2.460150 5.388627 26 C 11.812550 10.053631 9.743929 3.738215 4.830177 27 C 13.045486 11.355285 10.979693 4.877531 3.507770 28 C 13.217975 11.704074 11.189465 5.074431 2.594938 29 C 12.185484 10.818646 10.205630 4.229768 3.510382 30 C 10.860177 9.446210 8.867205 2.846466 4.832297 31 C 14.575506 13.109428 12.558828 6.475943 1.159990 32 H 2.151845 2.100240 3.132639 8.584342 16.189452 33 H 2.151517 3.227466 2.127946 7.329332 14.504765 34 H 5.865381 4.213227 4.467073 4.135294 11.226538 35 H 7.525064 6.981631 6.630427 5.371372 10.719524 36 H 6.022237 4.882591 4.031522 2.566634 9.722452 37 H 10.068836 8.055728 8.084828 3.350945 7.726988 38 H 11.856552 9.966797 9.788080 4.092531 5.630816 39 H 13.954747 12.191180 11.877788 5.839561 3.490086 40 H 12.500402 11.292856 10.583568 4.862228 3.494833 41 H 10.084457 8.823089 8.149009 2.480333 5.648466 42 H 3.929480 3.307470 2.066621 4.945358 12.135138 43 H 4.156630 2.798956 2.087430 5.114184 12.447220 11 12 13 14 15 11 C 0.000000 12 C 2.094391 0.000000 13 C 3.483745 2.536554 0.000000 14 C 4.064837 3.616018 1.517726 0.000000 15 C 4.664823 4.122983 2.686364 1.562992 0.000000 16 C 5.076398 5.062187 3.902029 2.593625 1.483331 17 C 5.835082 5.786810 5.006507 3.831685 2.455792 18 C 6.410259 5.929328 5.319170 4.370450 2.814917 19 C 5.848840 4.988622 4.511222 3.878670 2.422677 20 C 4.874767 3.899271 3.181352 2.681762 1.472705 21 C 5.486881 4.790042 2.595986 1.471615 1.580834 22 C 6.626048 6.176135 3.881037 2.622246 2.680470 23 C 8.528994 8.412255 6.086966 4.796979 4.886722 24 C 8.815232 8.379535 6.037945 4.837778 4.728685 25 C 10.213992 9.648394 7.317546 6.192447 5.963649 26 C 11.300995 10.865704 8.483389 7.334931 7.198419 27 C 12.592016 12.057139 9.690369 8.586135 8.370231 28 C 12.899113 12.164578 9.880560 8.854063 8.498673 29 C 11.968274 11.098739 8.907445 7.942490 7.490791 30 C 10.604886 9.797090 7.581744 6.573672 6.158818 31 C 14.294721 13.499868 11.240161 10.248779 9.855569 32 H 1.080047 3.138540 4.465845 4.882124 5.434432 33 H 3.152384 1.079360 2.873960 4.062420 4.430509 34 H 5.131663 5.465033 4.163278 2.761793 2.220867 35 H 7.478825 6.980185 6.344511 5.357949 3.798518 36 H 5.952485 4.880399 2.751244 2.179762 2.212713 37 H 9.304462 9.337659 7.030843 5.737729 5.861638 38 H 11.233507 10.979447 8.572677 7.388299 7.387507 39 H 13.443575 12.992436 10.596203 9.476793 9.315828 40 H 12.392136 11.377973 9.299158 8.423105 7.876510 41 H 9.929203 8.992446 6.886154 5.954137 5.436902 42 H 4.145095 2.661349 1.086404 2.175119 2.901616 43 H 3.909181 3.175089 1.092341 2.121172 3.554845 16 17 18 19 20 16 C 0.000000 17 C 1.345582 0.000000 18 C 2.413864 1.453254 0.000000 19 C 2.757904 2.370726 1.346522 0.000000 20 C 2.439632 2.733189 2.357275 1.332881 0.000000 21 C 2.638418 3.718260 4.027554 3.611122 2.646042 22 C 3.099673 4.113440 4.604656 4.549092 3.865635 23 C 4.741974 5.557850 6.263643 6.582721 6.130470 24 C 4.827863 5.519675 5.912279 6.112599 5.745877 25 C 6.073523 6.580325 6.776849 7.004914 6.798497 26 C 7.180218 7.685880 7.994415 8.320554 8.121291 27 C 8.375269 8.770447 8.942762 9.272760 9.173471 28 C 8.618654 8.899195 8.842266 9.093351 9.096890 29 C 7.731723 7.974414 7.767599 7.914786 7.946028 30 C 6.420859 6.766921 6.659975 6.782172 6.711270 31 C 9.977942 10.183556 10.041438 10.297315 10.372811 32 H 5.607188 6.295151 6.998524 6.587192 5.716779 33 H 5.539894 6.173896 6.070319 4.959770 3.922047 34 H 1.081963 2.111510 3.400717 3.839436 3.425349 35 H 3.306051 2.193008 1.087823 2.160092 3.330066 36 H 3.479393 4.371748 4.340524 3.670752 2.718407 37 H 5.566918 6.327064 7.121501 7.546730 7.137976 38 H 7.267720 7.862280 8.354640 8.733525 8.455967 39 H 9.254056 9.658171 9.902876 10.284132 10.177719 40 H 8.199591 8.343085 7.950278 8.021728 8.143083 41 H 5.839180 6.149291 5.887238 5.882791 5.828739 42 H 4.310233 5.256639 5.272241 4.262054 2.962212 43 H 4.686613 5.890440 6.297559 5.541745 4.216136 21 22 23 24 25 21 C 0.000000 22 C 1.477184 0.000000 23 C 3.891609 2.426283 0.000000 24 C 3.613780 2.218354 1.367166 0.000000 25 C 4.865743 3.589733 2.538910 1.475911 0.000000 26 C 6.095539 4.722426 3.026536 2.508125 1.400809 27 C 7.280915 5.974765 4.407771 3.779131 2.421739 28 C 7.451604 6.309434 5.207607 4.269481 2.793692 29 C 6.492463 5.522063 4.950312 3.765501 2.422117 30 C 5.133078 4.137522 3.768855 2.486817 1.400481 31 C 8.829448 7.727082 6.618401 5.704418 4.228641 32 H 6.315096 7.344243 9.078564 9.485552 10.914105 33 H 5.001537 6.453707 8.793413 8.598423 9.771092 34 H 2.972678 3.097772 4.330487 4.720117 6.057626 35 H 4.838094 5.215705 6.620499 6.177777 6.848372 36 H 1.084755 2.127102 4.481313 3.908811 4.944520 37 H 4.934017 3.485077 1.079838 2.211021 2.942681 38 H 6.290782 4.842137 2.734846 2.737799 2.162817 39 H 8.221687 6.865947 5.068209 4.652387 3.404074 40 H 6.952836 6.157412 5.889780 4.632838 3.404680 41 H 4.484105 3.744557 4.036366 2.679844 2.147907 42 H 2.750314 4.143294 6.480670 6.202188 7.348937 43 H 3.074551 4.105234 6.087786 6.130499 7.409736 26 27 28 29 30 26 C 0.000000 27 C 1.385218 0.000000 28 C 2.407750 1.400060 0.000000 29 C 2.789143 2.426849 1.399324 0.000000 30 C 2.414001 2.788629 2.407292 1.385682 0.000000 31 C 3.719191 2.453546 1.434949 2.453771 3.719496 32 H 11.943104 13.261107 13.637509 12.756776 11.382964 33 H 11.042862 12.164980 12.156179 11.020486 9.774787 34 H 7.019743 8.287405 8.703908 7.960038 6.630875 35 H 8.019150 8.845868 8.653786 7.589720 6.614058 36 H 6.251101 7.318788 7.315359 6.241970 4.954729 37 H 2.919726 4.249896 5.280678 5.303640 4.304861 38 H 1.083932 2.130509 3.384079 3.872924 3.402577 39 H 2.146101 1.083692 2.157945 3.408661 3.872308 40 H 3.872992 3.408847 2.157274 1.083855 2.146994 41 H 3.393198 3.871637 3.391493 2.143901 1.083044 42 H 8.593793 9.711506 9.751111 8.680312 7.415418 43 H 8.481054 9.701411 9.975037 9.089210 7.777414 31 32 33 34 35 31 C 0.000000 32 H 15.046565 0.000000 33 H 13.443046 4.168112 0.000000 34 H 10.094134 5.528939 6.087084 0.000000 35 H 9.764145 8.038594 7.064941 4.193653 0.000000 36 H 8.632427 6.877999 4.858001 3.982380 5.079910 37 H 6.619980 9.776033 9.772848 5.028181 7.418814 38 H 4.582009 11.805542 11.251630 6.946625 8.450962 39 H 2.675819 14.075299 13.137338 9.085444 9.793460 40 H 2.676315 13.222775 11.204749 8.549355 7.697784 41 H 4.594886 10.751953 8.902826 6.201150 5.873648 42 H 11.057134 5.194297 2.566051 4.783554 6.240789 43 H 11.335008 4.816407 3.525821 4.761344 7.303771 36 37 38 39 40 36 H 0.000000 37 H 5.553916 0.000000 38 H 6.592475 2.274891 0.000000 39 H 8.309681 4.702275 2.452930 0.000000 40 H 6.570008 6.321492 4.956746 4.303955 0.000000 41 H 4.172571 4.777632 4.296557 4.955319 2.474655 42 H 2.481467 7.488345 8.812050 10.668103 8.955119 43 H 3.212606 6.968456 8.492952 10.554767 9.540915 41 42 43 41 H 0.000000 42 H 6.619294 0.000000 43 H 7.176271 1.775377 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3248922 0.0640882 0.0618489 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2862.8472288524 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2862.8130865382 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ 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-94797.chk" B after Tr= 0.025053 -0.021510 0.014485 Rot= 1.000000 0.000453 -0.000080 -0.000881 Ang= 0.11 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36666048. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 790. Iteration 1 A*A^-1 deviation from orthogonality is 2.97D-15 for 2357 1848. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 790. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 3009 2914. Error on total polarization charges = 0.00837 SCF Done: E(RwB97XD) = -1754.31078907 A.U. after 12 cycles NFock= 12 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 -0.000171479 -0.000188216 -0.000554348 2 9 0.000201381 0.000050304 0.000239064 3 9 0.000040559 0.000489680 0.000291347 4 8 0.001032485 -0.000142711 -0.000164523 5 1 -0.000315535 0.000221362 -0.000616422 6 7 0.000302096 0.000455760 0.000075475 7 7 -0.000495853 -0.000789032 0.001648332 8 7 -0.000161116 -0.001064101 0.000012940 9 7 -0.000394344 -0.000260950 0.000099489 10 7 0.000130176 -0.000073796 -0.000403433 11 6 0.000471008 0.001350184 0.001058868 12 6 0.000160266 -0.000949951 -0.001300541 13 6 -0.000806131 0.000379621 -0.000966669 14 6 -0.000038486 -0.000535913 0.000022890 15 6 -0.000165599 0.001144793 -0.000554601 16 6 0.000081146 -0.000506070 0.000030744 17 6 -0.000072296 0.000554074 -0.000028979 18 6 0.000096605 -0.001214626 -0.000439801 19 6 0.000256822 0.001289963 0.000107578 20 6 -0.000643126 -0.000686161 0.000390142 21 6 0.000018565 -0.000501734 0.000459090 22 6 -0.000192586 -0.000304628 0.000612553 23 6 0.000674273 0.000310597 -0.000224196 24 6 0.000065760 0.000567074 -0.000078907 25 6 0.000017705 0.000199019 0.000007619 26 6 0.000182667 0.000569021 -0.000220343 27 6 0.000195117 0.000574909 -0.000232045 28 6 -0.000012109 0.000066420 0.000040983 29 6 -0.000212870 -0.000694443 0.000163043 30 6 -0.000045811 -0.000572369 -0.000182247 31 6 -0.000271002 0.000103383 0.000809227 32 1 0.000023589 0.000013386 -0.000120294 33 1 -0.000020897 0.000161995 -0.000263603 34 1 -0.000147907 -0.000044874 0.000028304 35 1 -0.000074194 0.000126084 0.000020268 36 1 0.000041407 0.000200017 0.000122331 37 1 -0.000073753 -0.000097351 0.000044092 38 1 0.000036475 -0.000256200 -0.000107933 39 1 -0.000077855 0.000056102 0.000246644 40 1 -0.000045232 0.000101032 0.000167105 41 1 0.000113789 -0.000038395 -0.000273759 42 1 0.000030467 0.000303734 0.000130904 43 1 0.000265824 -0.000366996 -0.000096386 ------------------------------------------------------------------- Cartesian Forces: Max 0.001648332 RMS 0.000463020 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001969230 RMS 0.000403422 Search for a local minimum. Step number 3 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -2.27D-06 DEPred=-9.15D-05 R= 2.48D-02 Trust test= 2.48D-02 RLast= 8.46D-02 DXMaxT set to 1.50D-01 ITU= -1 1 0 Eigenvalues --- 0.00793 0.00873 0.01064 0.01089 0.01191 Eigenvalues --- 0.01430 0.01545 0.01586 0.01612 0.01620 Eigenvalues --- 0.01648 0.01758 0.01787 0.01853 0.01972 Eigenvalues --- 0.02040 0.02097 0.02102 0.02105 0.02152 Eigenvalues --- 0.02158 0.02187 0.02187 0.02210 0.02213 Eigenvalues --- 0.02217 0.02236 0.02310 0.02377 0.02414 Eigenvalues --- 0.02495 0.02504 0.02547 0.02561 0.02596 Eigenvalues --- 0.02712 0.02958 0.04516 0.04821 0.05363 Eigenvalues --- 0.06314 0.09178 0.09188 0.11576 0.12526 Eigenvalues --- 0.12857 0.15765 0.15852 0.15998 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16005 Eigenvalues --- 0.16128 0.17588 0.18155 0.20505 0.20743 Eigenvalues --- 0.22017 0.22322 0.22947 0.23111 0.23230 Eigenvalues --- 0.23484 0.23811 0.24041 0.24278 0.24554 Eigenvalues --- 0.24692 0.24956 0.24993 0.24998 0.25000 Eigenvalues --- 0.25000 0.29097 0.30487 0.30517 0.31225 Eigenvalues --- 0.31377 0.33274 0.33474 0.34467 0.34905 Eigenvalues --- 0.34975 0.35029 0.35145 0.35221 0.35306 Eigenvalues --- 0.35393 0.35425 0.35514 0.35645 0.35788 Eigenvalues --- 0.35894 0.35952 0.36104 0.36592 0.40232 Eigenvalues --- 0.41193 0.41939 0.42537 0.45337 0.45868 Eigenvalues --- 0.46245 0.46776 0.47955 0.48526 0.48944 Eigenvalues --- 0.49599 0.49969 0.51633 0.52597 0.54023 Eigenvalues --- 0.54799 0.55381 0.56887 0.58023 0.60799 Eigenvalues --- 0.64119 0.64488 1.28258 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 1 RFO step: Lambda=-1.77755066D-04. DidBck=T Rises=F RFO-DIIS coefs: 0.41855 0.96978 -0.38833 Iteration 1 RMS(Cart)= 0.01648237 RMS(Int)= 0.00006880 Iteration 2 RMS(Cart)= 0.00014659 RMS(Int)= 0.00000471 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000471 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29390 -0.00012 0.00007 -0.00019 -0.00012 3.29378 R2 3.23974 0.00017 -0.00013 0.00021 0.00008 3.23982 R3 2.53679 -0.00026 -0.00002 0.00011 0.00009 2.53688 R4 2.54980 0.00004 -0.00008 -0.00006 -0.00014 2.54965 R5 1.84571 0.00047 -0.00102 0.00120 0.00018 1.84589 R6 2.60375 -0.00019 0.00034 -0.00055 -0.00021 2.60354 R7 2.56104 -0.00018 0.00071 -0.00082 -0.00011 2.56093 R8 2.50064 -0.00122 0.00097 -0.00144 -0.00047 2.50017 R9 2.56061 -0.00094 0.00122 -0.00194 -0.00071 2.55990 R10 2.49598 0.00023 -0.00037 0.00051 0.00014 2.49612 R11 2.53243 0.00061 -0.00057 0.00079 0.00022 2.53265 R12 2.74711 -0.00105 -0.00063 0.00015 -0.00048 2.74663 R13 2.45998 -0.00021 0.00003 -0.00003 -0.00001 2.45997 R14 2.60367 -0.00084 0.00090 -0.00143 -0.00053 2.60314 R15 2.19206 -0.00042 0.00009 -0.00015 -0.00006 2.19200 R16 2.04099 0.00007 0.00015 -0.00016 -0.00001 2.04098 R17 2.03970 0.00006 -0.00013 0.00015 0.00002 2.03972 R18 2.86809 -0.00036 -0.00019 -0.00010 -0.00029 2.86780 R19 2.05301 0.00032 -0.00049 0.00075 0.00026 2.05327 R20 2.06423 0.00038 -0.00049 0.00076 0.00026 2.06449 R21 2.95363 0.00105 0.00054 0.00063 0.00117 2.95479 R22 2.78095 0.00056 -0.00021 0.00023 0.00000 2.78095 R23 2.80309 0.00000 0.00020 -0.00040 -0.00020 2.80288 R24 2.78301 0.00016 0.00156 -0.00197 -0.00041 2.78260 R25 2.98734 -0.00013 -0.00075 0.00126 0.00053 2.98787 R26 2.54278 -0.00004 0.00003 -0.00005 -0.00002 2.54276 R27 2.04461 0.00008 0.00007 -0.00007 0.00001 2.04462 R28 2.74625 -0.00047 0.00010 -0.00057 -0.00047 2.74578 R29 2.54456 0.00021 -0.00052 0.00094 0.00042 2.54498 R30 2.05569 0.00013 -0.00011 0.00019 0.00008 2.05577 R31 2.51878 0.00026 -0.00056 0.00103 0.00047 2.51925 R32 2.79147 -0.00005 0.00006 -0.00010 -0.00004 2.79143 R33 2.04989 0.00021 -0.00023 0.00036 0.00013 2.05002 R34 2.58357 0.00015 -0.00021 0.00032 0.00011 2.58368 R35 2.04060 0.00013 -0.00004 0.00009 0.00005 2.04065 R36 2.78907 0.00003 -0.00011 0.00018 0.00007 2.78913 R37 2.64715 -0.00030 0.00021 -0.00036 -0.00014 2.64700 R38 2.64653 -0.00060 0.00063 -0.00104 -0.00040 2.64612 R39 2.61768 0.00037 -0.00043 0.00069 0.00026 2.61794 R40 2.04833 0.00026 -0.00021 0.00035 0.00015 2.04848 R41 2.64573 -0.00046 0.00047 -0.00077 -0.00029 2.64544 R42 2.04788 0.00017 -0.00014 0.00023 0.00009 2.04797 R43 2.64434 -0.00029 0.00028 -0.00046 -0.00018 2.64416 R44 2.71166 0.00041 -0.00042 0.00070 0.00028 2.71194 R45 2.61856 0.00046 -0.00050 0.00082 0.00032 2.61888 R46 2.04819 0.00012 -0.00008 0.00012 0.00004 2.04823 R47 2.04666 0.00022 -0.00025 0.00040 0.00015 2.04681 A1 1.55565 -0.00061 0.00130 -0.00198 -0.00067 1.55498 A2 1.86572 -0.00031 0.00044 -0.00107 -0.00062 1.86509 A3 1.79536 -0.00064 0.00351 -0.00490 -0.00139 1.79397 A4 1.79521 -0.00114 0.00219 -0.00369 -0.00150 1.79372 A5 1.90953 0.00057 0.00023 0.00043 0.00066 1.91020 A6 2.09761 -0.00197 -0.00160 -0.00003 -0.00163 2.09599 A7 2.27582 0.00140 0.00141 -0.00044 0.00097 2.27678 A8 1.95008 0.00006 0.00028 -0.00040 -0.00011 1.94997 A9 1.99863 0.00109 -0.00364 0.00542 0.00178 2.00041 A10 2.16019 -0.00065 0.00208 -0.00313 -0.00104 2.15914 A11 2.12437 -0.00045 0.00156 -0.00229 -0.00073 2.12363 A12 1.92601 0.00012 -0.00229 0.00273 0.00044 1.92645 A13 2.21385 -0.00035 0.00163 -0.00231 -0.00068 2.21317 A14 2.14332 0.00023 0.00067 -0.00043 0.00024 2.14356 A15 1.92832 -0.00120 -0.00389 0.00305 -0.00083 1.92749 A16 1.88539 0.00106 0.00458 -0.00214 0.00244 1.88783 A17 1.90805 -0.00046 -0.00252 0.00005 -0.00246 1.90559 A18 1.95871 0.00044 0.00370 -0.00242 0.00127 1.95998 A19 1.87800 0.00023 -0.00196 0.00111 -0.00084 1.87717 A20 1.90498 -0.00011 -0.00011 0.00039 0.00028 1.90525 A21 1.97854 -0.00133 -0.00252 0.00121 -0.00132 1.97722 A22 2.00745 0.00055 -0.00352 0.00428 0.00076 2.00821 A23 2.00482 0.00056 0.00156 -0.00150 0.00006 2.00489 A24 2.11840 0.00058 0.00553 -0.00624 -0.00070 2.11770 A25 2.10385 0.00072 0.00065 0.00142 0.00207 2.10592 A26 2.03686 -0.00054 -0.00178 0.00096 -0.00082 2.03604 A27 2.16571 0.00055 0.00511 -0.00390 0.00121 2.16692 A28 1.94148 0.00011 -0.00095 0.00149 0.00053 1.94201 A29 2.07409 -0.00010 -0.00106 0.00166 0.00060 2.07469 A30 2.09577 -0.00014 -0.00083 -0.00088 -0.00170 2.09407 A31 2.10138 -0.00025 0.00122 -0.00150 -0.00028 2.10110 A32 2.07879 0.00025 -0.00101 0.00138 0.00037 2.07916 A33 2.10289 0.00000 -0.00022 0.00013 -0.00008 2.10281 A34 2.11185 -0.00014 0.00069 -0.00121 -0.00053 2.11132 A35 2.07693 -0.00007 -0.00000 -0.00025 -0.00026 2.07666 A36 2.07932 0.00020 -0.00060 0.00118 0.00058 2.07991 A37 2.01880 0.00052 -0.00125 0.00243 0.00117 2.01997 A38 2.07013 -0.00022 0.00063 -0.00121 -0.00061 2.06952 A39 2.17716 -0.00032 0.00099 -0.00181 -0.00086 2.17631 A40 2.15077 -0.00073 0.00203 -0.00339 -0.00135 2.14942 A41 2.06766 0.00034 0.00297 -0.00317 -0.00022 2.06744 A42 2.12469 -0.00062 -0.00138 0.00088 -0.00052 2.12417 A43 2.08296 0.00032 -0.00102 0.00218 0.00115 2.08411 A44 2.19144 -0.00044 -0.00028 0.00067 0.00039 2.19184 A45 2.02787 0.00041 -0.00064 0.00091 0.00026 2.02814 A46 2.13661 -0.00017 -0.00155 0.00148 -0.00007 2.13655 A47 1.93460 -0.00000 0.00194 -0.00273 -0.00078 1.93382 A48 1.94311 -0.00001 0.00033 -0.00051 -0.00019 1.94292 A49 1.99050 0.00044 -0.00106 0.00162 0.00057 1.99107 A50 2.19629 0.00007 0.00009 -0.00006 0.00003 2.19633 A51 2.09628 -0.00051 0.00101 -0.00161 -0.00060 2.09568 A52 1.93060 0.00040 -0.00108 0.00165 0.00059 1.93119 A53 2.10315 -0.00021 0.00076 -0.00122 -0.00046 2.10269 A54 2.24941 -0.00019 0.00028 -0.00041 -0.00013 2.24928 A55 1.99782 -0.00029 0.00065 -0.00102 -0.00036 1.99747 A56 2.07805 -0.00017 0.00040 -0.00058 -0.00018 2.07788 A57 2.20726 0.00046 -0.00103 0.00156 0.00053 2.20780 A58 2.11763 0.00038 -0.00085 0.00128 0.00044 2.11807 A59 2.08815 -0.00015 0.00035 -0.00052 -0.00016 2.08799 A60 2.07740 -0.00023 0.00050 -0.00077 -0.00027 2.07713 A61 2.10733 0.00015 -0.00027 0.00043 0.00016 2.10748 A62 2.10286 -0.00016 0.00030 -0.00049 -0.00019 2.10268 A63 2.07294 0.00002 -0.00003 0.00005 0.00003 2.07296 A64 2.08812 0.00021 -0.00035 0.00054 0.00019 2.08831 A65 2.09878 0.00010 -0.00034 0.00054 0.00020 2.09898 A66 2.09627 -0.00031 0.00068 -0.00108 -0.00039 2.09588 A67 2.09799 -0.00047 0.00076 -0.00120 -0.00044 2.09755 A68 2.09199 0.00015 -0.00036 0.00052 0.00016 2.09215 A69 2.09320 0.00032 -0.00039 0.00068 0.00028 2.09348 A70 2.08780 0.00033 -0.00051 0.00082 0.00030 2.08811 A71 2.09604 -0.00033 0.00065 -0.00102 -0.00037 2.09567 A72 2.09934 -0.00000 -0.00014 0.00021 0.00007 2.09941 A73 2.10771 0.00002 -0.00012 0.00018 0.00006 2.10776 A74 2.08014 -0.00022 0.00059 -0.00090 -0.00031 2.07982 A75 2.09534 0.00020 -0.00046 0.00072 0.00026 2.09560 A76 3.13899 0.00021 0.00250 0.00038 0.00288 3.14187 A77 3.14186 -0.00001 -0.00028 0.00011 -0.00017 3.14169 D1 0.01199 -0.00018 -0.00847 0.00754 -0.00093 0.01106 D2 3.13782 -0.00012 -0.00431 0.00360 -0.00071 3.13710 D3 -0.01324 0.00019 0.00804 -0.00694 0.00110 -0.01214 D4 3.12270 0.00003 0.00398 -0.00406 -0.00008 3.12262 D5 -0.84231 -0.00022 0.00075 -0.00396 -0.00320 -0.84551 D6 1.70304 -0.00031 0.00203 -0.00735 -0.00531 1.69772 D7 2.92537 -0.00041 0.00098 -0.00608 -0.00511 2.92026 D8 -0.00722 -0.00007 -0.00069 0.00021 -0.00048 -0.00770 D9 3.13381 0.00003 0.00164 -0.00157 0.00007 3.13387 D10 0.00697 -0.00001 -0.00240 0.00262 0.00022 0.00719 D11 -3.13618 0.00010 -0.00101 0.00164 0.00062 -3.13556 D12 0.00023 -0.00011 -0.00469 0.00434 -0.00035 -0.00012 D13 3.12139 -0.00004 -0.00264 0.00253 -0.00011 3.12128 D14 0.00443 0.00011 0.00334 -0.00282 0.00053 0.00496 D15 -3.13661 0.00001 0.00107 -0.00108 -0.00001 -3.13662 D16 -0.00479 0.00007 0.00465 -0.00458 0.00007 -0.00472 D17 3.13829 -0.00003 0.00334 -0.00364 -0.00031 3.13798 D18 -3.12320 0.00005 0.00236 -0.00253 -0.00016 -3.12336 D19 0.01988 -0.00005 0.00105 -0.00159 -0.00054 0.01934 D20 -0.84477 0.00052 0.00734 -0.00196 0.00539 -0.83938 D21 -2.99337 0.00004 0.00220 0.00053 0.00273 -2.99064 D22 1.21880 -0.00019 0.00112 0.00126 0.00238 1.22117 D23 2.27152 0.00059 0.00986 -0.00419 0.00568 2.27720 D24 0.12292 0.00010 0.00472 -0.00171 0.00301 0.12593 D25 -1.94809 -0.00013 0.00365 -0.00098 0.00266 -1.94544 D26 -0.00716 0.00012 0.00637 -0.00589 0.00049 -0.00667 D27 -3.13397 0.00006 0.00248 -0.00220 0.00028 -3.13370 D28 -0.00348 0.00003 0.00007 0.00033 0.00040 -0.00309 D29 -3.13524 0.00001 -0.00286 0.00333 0.00046 -3.13478 D30 1.18536 -0.00118 -0.01772 -0.00423 -0.02195 1.16341 D31 -1.31772 -0.00101 -0.01539 -0.00483 -0.02022 -1.33794 D32 -2.62152 -0.00110 -0.01768 -0.00313 -0.02081 -2.64234 D33 -2.99245 -0.00037 -0.01209 -0.00646 -0.01856 -3.01101 D34 0.78765 -0.00019 -0.00976 -0.00706 -0.01683 0.77083 D35 -0.51615 -0.00028 -0.01206 -0.00537 -0.01742 -0.53357 D36 -0.89649 -0.00008 -0.01129 -0.00671 -0.01800 -0.91449 D37 2.88362 0.00010 -0.00896 -0.00731 -0.01627 2.86735 D38 1.57981 0.00000 -0.01125 -0.00561 -0.01686 1.56295 D39 -0.03102 0.00012 0.00348 -0.00483 -0.00136 -0.03238 D40 -2.58093 -0.00014 -0.00061 -0.00264 -0.00326 -2.58419 D41 2.46232 -0.00068 0.00151 -0.00534 -0.00382 2.45850 D42 -0.08759 -0.00095 -0.00258 -0.00315 -0.00573 -0.09332 D43 0.08053 -0.00017 0.00324 -0.00409 -0.00085 0.07967 D44 2.66714 -0.00023 0.00206 -0.00198 0.00008 2.66722 D45 -2.38645 0.00041 0.00465 -0.00619 -0.00153 -2.38799 D46 0.20016 0.00036 0.00348 -0.00408 -0.00060 0.19955 D47 -2.92860 -0.00015 -0.00443 0.00514 0.00071 -2.92789 D48 0.22956 -0.00014 -0.00413 0.00459 0.00046 0.23002 D49 -0.30552 0.00026 0.00123 0.00144 0.00267 -0.30285 D50 2.85263 0.00027 0.00153 0.00090 0.00242 2.85506 D51 2.24046 0.00001 -0.00341 0.00460 0.00119 2.24165 D52 -0.88457 0.00002 -0.00312 0.00405 0.00094 -0.88363 D53 0.11262 -0.00030 -0.00131 -0.00264 -0.00396 0.10866 D54 3.12201 -0.00009 0.00309 -0.00351 -0.00043 3.12158 D55 -2.46496 -0.00035 -0.00484 -0.00052 -0.00536 -2.47032 D56 0.54442 -0.00014 -0.00044 -0.00139 -0.00183 0.54259 D57 1.28061 -0.00012 -0.00005 -0.00471 -0.00476 1.27586 D58 -1.99319 0.00010 0.00435 -0.00559 -0.00122 -1.99441 D59 -0.20570 -0.00028 -0.00200 -0.00015 -0.00215 -0.20785 D60 -2.55598 -0.00005 -0.00321 0.00243 -0.00078 -2.55676 D61 2.28703 -0.00045 -0.00711 0.00420 -0.00291 2.28412 D62 -0.06326 -0.00023 -0.00832 0.00679 -0.00153 -0.06479 D63 3.13278 0.00008 -0.00265 0.00349 0.00084 3.13362 D64 -0.19643 -0.00002 -0.00216 0.00170 -0.00046 -0.19689 D65 -0.02561 0.00007 -0.00296 0.00405 0.00110 -0.02451 D66 2.92837 -0.00003 -0.00247 0.00226 -0.00021 2.92816 D67 -2.81799 -0.00019 0.00218 -0.00578 -0.00360 -2.82159 D68 0.51173 -0.00005 0.00044 -0.00235 -0.00192 0.50981 D69 0.50743 -0.00010 0.00163 -0.00392 -0.00229 0.50514 D70 -2.44603 0.00005 -0.00012 -0.00049 -0.00061 -2.44664 D71 -0.27217 0.00024 -0.00061 0.00375 0.00314 -0.26903 D72 2.66826 0.00010 0.00119 0.00020 0.00139 2.66965 D73 2.73990 0.00023 0.00476 -0.00204 0.00271 2.74261 D74 -0.26501 -0.00007 -0.00015 -0.00083 -0.00097 -0.26598 D75 -0.09377 -0.00001 -0.00582 0.00817 0.00235 -0.09141 D76 3.03118 0.00007 -0.00144 0.00404 0.00259 3.03377 D77 1.23328 0.00015 -0.00628 0.00925 0.00296 1.23625 D78 -1.92495 0.00022 -0.00191 0.00511 0.00321 -1.92175 D79 -2.70295 -0.00008 -0.00444 0.00579 0.00135 -2.70160 D80 0.42200 -0.00000 -0.00006 0.00165 0.00159 0.42359 D81 0.01244 -0.00017 -0.00643 0.00534 -0.00109 0.01135 D82 -3.13984 -0.00015 -0.00323 0.00207 -0.00116 -3.14101 D83 -3.12289 0.00001 -0.00194 0.00215 0.00021 -3.12268 D84 0.00801 0.00003 0.00126 -0.00113 0.00014 0.00814 D85 -2.95975 0.00003 0.00120 -0.00068 0.00051 -2.95924 D86 0.18244 0.00003 0.00135 -0.00095 0.00040 0.18284 D87 0.19297 0.00001 -0.00214 0.00273 0.00059 0.19357 D88 -2.94802 0.00000 -0.00198 0.00247 0.00048 -2.94754 D89 -3.13283 0.00001 0.00006 -0.00005 0.00001 -3.13282 D90 0.02039 0.00002 -0.00022 0.00038 0.00016 0.02055 D91 0.00817 0.00001 -0.00010 0.00022 0.00012 0.00829 D92 -3.12180 0.00002 -0.00038 0.00065 0.00027 -3.12153 D93 3.13483 -0.00001 0.00009 -0.00014 -0.00005 3.13478 D94 -0.00551 -0.00001 0.00004 -0.00005 -0.00000 -0.00551 D95 -0.00618 -0.00001 0.00025 -0.00041 -0.00016 -0.00634 D96 3.13667 -0.00001 0.00020 -0.00031 -0.00011 3.13656 D97 -0.00460 -0.00000 -0.00006 0.00003 -0.00002 -0.00463 D98 -3.14032 0.00000 -0.00015 0.00021 0.00006 -3.14027 D99 3.12556 -0.00002 0.00022 -0.00039 -0.00017 3.12539 D100 -0.01016 -0.00001 0.00012 -0.00021 -0.00009 -0.01025 D101 -0.00104 -0.00000 0.00007 -0.00011 -0.00004 -0.00108 D102 -3.13951 0.00000 -0.00011 0.00018 0.00007 -3.13944 D103 3.13469 -0.00001 0.00016 -0.00028 -0.00012 3.13457 D104 -0.00379 -0.00000 -0.00002 0.00002 -0.00001 -0.00379 D105 0.00299 0.00000 0.00008 -0.00007 0.00001 0.00300 D106 -3.14043 0.00001 -0.00014 0.00021 0.00007 -3.14037 D107 3.14147 -0.00000 0.00026 -0.00037 -0.00011 3.14136 D108 -0.00196 -0.00000 0.00005 -0.00009 -0.00004 -0.00200 D109 0.00067 0.00001 -0.00024 0.00033 0.00010 0.00076 D110 3.14099 0.00001 -0.00019 0.00023 0.00005 3.14104 D111 -3.13909 0.00000 -0.00002 0.00006 0.00003 -3.13905 D112 0.00124 0.00000 0.00003 -0.00004 -0.00002 0.00123 Item Value Threshold Converged? Maximum Force 0.001969 0.000002 NO RMS Force 0.000403 0.000001 NO Maximum Displacement 0.105029 0.000006 NO RMS Displacement 0.016461 0.000004 NO Predicted change in Energy=-8.221568D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.666183 5.277595 7.278696 2 9 0 -1.122454 8.019775 3.900138 3 9 0 3.876817 9.705744 3.925163 4 8 0 3.114828 5.647678 4.847927 5 1 0 3.308457 5.420077 3.917953 6 7 0 5.293770 7.424314 0.939182 7 7 0 4.413914 6.017516 2.462079 8 7 0 4.987094 7.079967 3.076662 9 7 0 2.047858 7.521088 8.464108 10 7 0 -0.469145 9.376042 15.410862 11 6 0 4.621401 6.273204 1.182893 12 6 0 5.500788 7.905364 2.154151 13 6 0 4.950138 7.191014 4.525398 14 6 0 3.544342 6.942551 5.040209 15 6 0 2.430818 8.034002 4.923270 16 6 0 1.067701 7.559941 4.581031 17 6 0 0.112600 8.436733 4.221061 18 6 0 0.349762 9.858167 4.406809 19 6 0 1.636919 10.249363 4.344207 20 6 0 2.661663 9.400555 4.425814 21 6 0 3.080324 7.569725 6.288007 22 6 0 2.300476 6.899576 7.348545 23 6 0 1.016769 5.493003 8.850690 24 6 0 1.320587 6.736246 9.331674 25 6 0 0.936602 7.286986 10.646078 26 6 0 0.390763 6.472429 11.646384 27 6 0 0.025141 7.004589 12.872084 28 6 0 0.208135 8.370832 13.116268 29 6 0 0.758619 9.194473 12.128124 30 6 0 1.118389 8.651030 10.905089 31 6 0 -0.166507 8.926576 14.385243 32 1 0 4.275008 5.605729 0.407667 33 1 0 6.006439 8.824493 2.408242 34 1 0 0.847847 6.502160 4.639489 35 1 0 -0.470388 10.481115 4.757158 36 1 0 3.714763 8.348675 6.697356 37 1 0 0.450100 4.703806 9.322027 38 1 0 0.256936 5.409970 11.478026 39 1 0 -0.395322 6.366859 13.640850 40 1 0 0.900584 10.251842 12.319461 41 1 0 1.544631 9.282300 10.135040 42 1 0 5.321645 8.174644 4.799311 43 1 0 5.600003 6.428249 4.960572 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.168240 0.000000 3 F 5.978427 5.275967 0.000000 4 O 2.853800 4.947697 4.230841 0.000000 5 H 3.743255 5.137287 4.323196 0.976804 0.000000 6 N 7.612965 7.091527 4.016063 4.814822 4.102622 7 N 5.594399 6.060397 4.004012 2.741655 1.923158 8 N 5.651025 6.236018 2.974454 2.948595 2.506158 9 N 2.565957 5.579372 5.359089 4.210090 5.164386 10 N 9.353556 11.608749 12.284843 11.761001 12.728193 11 C 6.847143 6.589826 4.456095 4.011673 3.151540 12 C 6.918839 6.850467 3.002522 4.248103 3.754193 13 C 4.693206 6.160695 2.799315 2.419560 2.490045 14 C 3.363092 4.923328 2.998183 1.377734 1.906050 15 C 3.705466 3.697667 2.425253 2.483564 2.934879 16 C 3.583948 2.339197 3.595242 2.814021 3.168545 17 C 4.662929 1.342462 3.983375 4.145499 4.405177 18 C 5.564381 2.409112 3.563052 5.056521 5.356259 19 C 5.773262 3.575248 2.342704 4.859367 5.128131 20 C 5.111625 4.062318 1.349219 3.803633 4.064538 21 C 2.869689 4.854668 3.283292 2.401933 3.207831 22 C 1.742994 4.986262 4.698826 2.912646 3.869612 23 C 1.714440 5.955570 7.084340 4.521934 5.439582 24 C 2.542010 6.092411 6.677019 4.950582 5.915429 25 C 3.988634 7.091150 7.724374 6.407071 7.374193 26 C 4.704362 8.042913 9.067753 7.370194 8.327607 27 C 6.079598 9.101834 10.108365 8.704853 9.667849 28 C 6.765446 9.318302 9.985871 9.177684 10.145341 29 C 6.299409 8.521625 8.790513 8.434023 9.389070 30 C 4.983057 7.381680 7.578965 7.049475 8.003469 31 C 8.196147 10.567571 11.241390 10.605599 11.573032 32 H 7.356948 6.867136 5.416775 4.589519 3.645654 33 H 7.425606 7.327649 2.759156 4.940205 4.598737 34 H 3.022358 2.594586 4.466304 2.431624 2.783186 35 H 6.164390 2.686609 4.493507 6.018648 6.371659 36 H 3.737133 5.597435 3.090785 3.328016 4.057937 37 H 2.446077 6.547172 8.117137 5.292376 6.155263 38 H 4.431464 8.132539 9.412914 7.223729 8.152704 39 H 6.775936 9.906681 11.126271 9.494939 10.447445 40 H 7.123102 8.942025 8.923028 9.051244 9.986448 41 H 4.920481 6.897921 6.646876 6.605267 7.528613 42 H 5.282295 6.508372 2.279458 3.355288 3.523826 43 H 4.708783 6.989199 3.844921 2.607311 2.711945 6 7 8 9 10 6 N 0.000000 7 N 2.252209 0.000000 8 N 2.186652 1.354640 0.000000 9 N 8.195720 6.624447 6.152908 0.000000 10 N 15.698725 14.240608 13.681191 7.617975 0.000000 11 C 1.355185 1.320888 2.090684 7.822815 15.426483 12 C 1.323033 2.200020 1.340220 7.203191 14.613124 13 C 3.610189 2.433500 1.453456 4.903632 12.354606 14 C 4.484531 2.873778 2.440478 3.781171 11.383338 15 C 4.943801 3.749179 3.294646 3.598232 10.963597 16 C 5.580423 4.250432 4.225535 4.005060 11.088073 17 C 6.216128 5.239077 5.187596 4.752586 11.244215 18 C 6.510860 5.920296 5.567095 4.980677 11.045009 19 C 5.740005 5.400244 4.782825 4.958420 11.299072 20 C 4.794802 4.286209 3.551474 4.496328 11.422514 21 C 5.790545 4.338840 3.766745 2.409101 9.954296 22 C 7.093313 5.396498 5.049697 1.301759 8.877198 23 C 9.198623 7.254657 7.184799 2.307752 7.766710 24 C 9.310937 7.568129 7.258553 1.377523 6.864997 25 C 10.640847 8.982265 8.587515 2.459815 5.389197 26 C 11.814811 10.037138 9.743485 3.737985 4.831325 27 C 13.051007 11.340363 10.980754 4.877336 3.509060 28 C 13.230306 11.693520 11.193680 5.074370 2.595056 29 C 12.202192 10.811413 10.211763 4.229346 3.509522 30 C 10.874647 9.438235 8.872394 2.845886 4.831966 31 C 14.589996 13.099799 12.563980 6.476006 1.159958 32 H 2.151194 2.099874 3.131130 8.575257 16.180794 33 H 2.150939 3.227717 2.128197 7.351377 14.536352 34 H 5.857378 4.206284 4.462024 4.135934 11.225691 35 H 7.559530 7.003392 6.646502 5.370735 10.710863 36 H 6.041877 4.884740 4.042014 2.566103 9.720378 37 H 10.056560 8.030973 8.076821 3.350512 7.729729 38 H 11.853038 9.946701 9.784999 4.092423 5.632417 39 H 13.957663 12.174387 11.877752 5.839523 3.491930 40 H 12.522211 11.288976 10.591964 4.861790 3.492841 41 H 10.103067 8.818498 8.156072 2.479338 5.647865 42 H 3.932477 3.307541 2.068275 4.957374 12.148317 43 H 4.154215 2.796064 2.085548 5.107524 12.439156 11 12 13 14 15 11 C 0.000000 12 C 2.092990 0.000000 13 C 3.481779 2.536992 0.000000 14 C 4.060416 3.617184 1.517572 0.000000 15 C 4.678620 4.136337 2.686243 1.563610 0.000000 16 C 5.082502 5.065701 3.900323 2.593409 1.483223 17 C 5.851548 5.795433 5.004618 3.831506 2.455488 18 C 6.441468 5.951553 5.318950 4.371197 2.815157 19 C 5.891594 5.021968 4.512620 3.880423 2.423512 20 C 4.912986 3.931499 3.182625 2.682981 1.472487 21 C 5.487993 4.802090 2.597386 1.471617 1.581113 22 C 6.617726 6.183473 3.882756 2.622491 2.680647 23 C 8.508655 8.412464 6.087921 4.796830 4.886803 24 C 8.804114 8.387953 6.039928 4.837801 4.727664 25 C 10.205753 9.660591 7.319864 6.192311 5.961649 26 C 11.288164 10.875116 8.486030 7.335368 7.197264 27 C 12.581642 12.069308 9.693168 8.586436 8.368430 28 C 12.895053 12.181824 9.883400 8.853981 8.495822 29 C 11.968834 11.118908 8.909776 7.941658 7.486846 30 C 10.604067 9.815312 7.583824 6.572743 6.155108 31 C 14.292184 13.518903 11.243165 10.248727 9.852499 32 H 1.080040 3.137047 4.463702 4.876619 5.448689 33 H 3.151013 1.079372 2.875131 4.065818 4.442444 34 H 5.122518 5.458548 4.161289 2.761451 2.221006 35 H 7.510540 7.004648 6.345122 5.359068 3.799073 36 H 5.961449 4.901747 2.753857 2.179991 2.212446 37 H 9.279454 9.334767 7.031656 5.737620 5.861955 38 H 11.215324 10.984517 8.575389 7.389271 7.387566 39 H 13.430450 13.002899 10.599275 9.477521 9.314647 40 H 12.397468 11.401815 9.301342 8.421898 7.871727 41 H 9.932880 9.013419 6.887599 5.952358 5.431954 42 H 4.145394 2.664860 1.086541 2.175980 2.896899 43 H 3.905452 3.172966 1.092480 2.120516 3.552966 16 17 18 19 20 16 C 0.000000 17 C 1.345570 0.000000 18 C 2.414049 1.453005 0.000000 19 C 2.759181 2.371569 1.346747 0.000000 20 C 2.439808 2.732873 2.356832 1.333130 0.000000 21 C 2.639036 3.719053 4.028876 3.611403 2.644802 22 C 3.100798 4.114706 4.605688 4.548343 3.863639 23 C 4.743924 5.560264 6.264793 6.581484 6.128145 24 C 4.828150 5.519896 5.911276 6.108754 5.741470 25 C 6.072602 6.578886 6.773761 6.998550 6.792252 26 C 7.180539 7.685785 7.992268 8.315042 8.115882 27 C 8.374778 8.769201 8.939192 9.265585 9.166862 28 C 8.616650 8.895964 8.836679 9.084016 9.088680 29 C 7.728249 7.969514 7.760564 7.904021 7.936600 30 C 6.417690 6.762674 6.653992 6.772644 6.702572 31 C 9.975647 10.179806 10.035115 10.287104 10.364045 32 H 5.614511 6.315235 7.034481 6.634696 5.757525 33 H 5.541772 6.178512 6.087755 4.987076 3.948414 34 H 1.081968 2.111454 3.400737 3.840749 3.425825 35 H 3.306054 2.192436 1.087866 2.159857 3.329736 36 H 3.479637 4.372113 4.341476 3.669790 2.715764 37 H 5.569200 6.329969 7.122983 7.545888 7.136060 38 H 7.269681 7.864202 8.354471 8.730146 8.452288 39 H 9.254416 9.657888 9.900096 10.277714 10.171792 40 H 8.194971 8.336644 7.941564 8.009174 8.132389 41 H 5.834466 6.143357 5.879793 5.871751 5.818677 42 H 4.303666 5.247591 5.263833 4.253091 2.952603 43 H 4.686847 5.890032 6.295715 5.539571 4.213598 21 22 23 24 25 21 C 0.000000 22 C 1.477160 0.000000 23 C 3.890807 2.425447 0.000000 24 C 3.613208 2.218031 1.367225 0.000000 25 C 4.865005 3.589425 2.539335 1.475947 0.000000 26 C 6.095080 4.722381 3.027716 2.508397 1.400733 27 C 7.280357 5.974752 4.409062 3.779509 2.421902 28 C 7.450932 6.309447 5.208737 4.269961 2.794140 29 C 6.491309 5.521617 4.950666 3.765477 2.422115 30 C 5.131847 4.136898 3.768821 2.486547 1.400267 31 C 8.828828 7.727216 6.619731 5.705047 4.229239 32 H 6.313710 7.331343 9.050606 9.468081 10.899387 33 H 5.018881 6.468853 8.803452 8.616954 9.794342 34 H 2.973426 3.099525 4.333722 4.721745 6.058296 35 H 4.840170 5.217317 6.621926 6.177202 6.845543 36 H 1.084824 2.127003 4.480054 3.907894 4.943458 37 H 4.933239 3.484240 1.079863 2.211030 2.943232 38 H 6.290657 4.842272 2.736263 2.738100 2.162700 39 H 8.221394 6.866165 5.069838 4.652934 3.404308 40 H 6.951508 6.156899 5.890027 4.632784 3.404685 41 H 4.482291 3.743425 4.035711 2.679175 2.147589 42 H 2.757836 4.153535 6.491288 6.214480 7.362148 43 H 3.068197 4.100175 6.083892 6.124932 7.403359 26 27 28 29 30 26 C 0.000000 27 C 1.385357 0.000000 28 C 2.407871 1.399904 0.000000 29 C 2.788711 2.426326 1.399231 0.000000 30 C 2.413557 2.788374 2.407569 1.385850 0.000000 31 C 3.719507 2.453653 1.435098 2.454020 3.719995 32 H 11.922554 13.243106 13.626950 12.751987 11.376904 33 H 11.063964 12.189338 12.185563 11.052267 9.804057 34 H 7.021851 8.288842 8.703847 7.958402 6.629372 35 H 8.017018 8.842160 8.648029 7.582680 6.608364 36 H 6.249972 7.317591 7.314326 6.240785 4.953543 37 H 2.921333 4.251717 5.282224 5.304286 4.305029 38 H 1.084009 2.130713 3.384217 3.872567 3.402180 39 H 2.146385 1.083739 2.157604 3.408126 3.872099 40 H 3.872584 3.408290 2.156985 1.083879 2.147205 41 H 3.392779 3.871463 3.391861 2.144274 1.083125 42 H 8.607760 9.725823 9.765154 8.693259 7.427976 43 H 8.475743 9.695529 9.968011 9.081013 7.769356 31 32 33 34 35 31 C 0.000000 32 H 15.037543 0.000000 33 H 13.474578 4.166605 0.000000 34 H 10.093881 5.518817 6.081346 0.000000 35 H 9.757508 8.075038 7.085979 4.193288 0.000000 36 H 8.631445 6.884607 4.886173 3.982919 5.082043 37 H 6.621794 9.742135 9.780255 5.031744 7.420420 38 H 4.582329 11.778627 11.268395 6.950370 8.450774 39 H 2.675562 14.053769 13.160319 9.087810 9.790440 40 H 2.676278 13.223613 11.240078 8.546629 7.688989 41 H 4.595516 10.751460 8.934244 6.198045 5.866777 42 H 11.071373 5.194353 2.570692 4.778872 6.234519 43 H 11.327785 4.812597 3.524424 4.763564 7.301832 36 37 38 39 40 36 H 0.000000 37 H 5.552656 0.000000 38 H 6.591461 2.276908 0.000000 39 H 8.308580 4.704542 2.453342 0.000000 40 H 6.568845 6.322045 4.956412 4.303316 0.000000 41 H 4.171186 4.777195 4.296128 4.955192 2.475178 42 H 2.492976 7.498908 8.826094 10.682912 8.967340 43 H 3.202902 6.965450 8.488961 10.549641 9.531928 41 42 43 41 H 0.000000 42 H 6.630440 0.000000 43 H 7.167061 1.775777 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3241895 0.0641338 0.0618213 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2862.1589414381 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2862.1248396418 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ 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-94797.chk" B after Tr= -0.011496 0.012036 -0.007383 Rot= 1.000000 -0.000276 0.000121 0.000536 Ang= -0.07 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36708012. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 735. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2867 1721. Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 735. Iteration 1 A^-1*A deviation from orthogonality is 1.91D-15 for 2435 2011. Error on total polarization charges = 0.00837 SCF Done: E(RwB97XD) = -1754.31087168 A.U. after 11 cycles NFock= 11 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 -0.000094208 -0.000032162 -0.000395504 2 9 0.000172103 0.000055962 0.000150298 3 9 0.000279887 0.000288875 -0.000077559 4 8 0.000332956 0.000398963 0.000900462 5 1 0.000070288 -0.000256311 -0.000855293 6 7 -0.000026770 -0.000060036 0.000317169 7 7 0.000006000 -0.000094129 0.000195606 8 7 -0.000228251 -0.000169388 0.000593323 9 7 -0.000285218 -0.000218513 -0.000035332 10 7 0.000085637 -0.000154300 -0.000309554 11 6 0.000247070 0.000720519 0.000084633 12 6 0.000100753 -0.000553180 -0.000741074 13 6 -0.000196502 -0.000061044 -0.000206594 14 6 -0.000255577 -0.000609960 -0.000023176 15 6 -0.000487667 0.001014741 -0.000529525 16 6 0.000229580 -0.000401280 0.000090765 17 6 -0.000197763 0.000573147 -0.000026243 18 6 0.000110883 -0.001240395 -0.000237609 19 6 0.000235231 0.001287036 -0.000020005 20 6 -0.000599311 -0.000797604 0.000404757 21 6 0.000268120 -0.000407034 0.000242139 22 6 -0.000077703 -0.000212593 0.000409856 23 6 0.000468134 0.000194672 -0.000133042 24 6 0.000002284 0.000375956 -0.000028650 25 6 0.000012203 0.000078067 0.000019453 26 6 0.000119790 0.000444108 -0.000121019 27 6 0.000173539 0.000384745 -0.000269480 28 6 -0.000038758 -0.000009639 0.000095542 29 6 -0.000140219 -0.000554170 0.000065043 30 6 -0.000046003 -0.000336712 -0.000089195 31 6 -0.000163545 0.000263072 0.000566471 32 1 -0.000005211 -0.000020659 -0.000132127 33 1 -0.000033471 0.000198552 -0.000105644 34 1 -0.000119286 -0.000047446 0.000057397 35 1 -0.000092657 0.000124539 -0.000022859 36 1 0.000041279 0.000192952 0.000081700 37 1 -0.000076535 -0.000079445 0.000073731 38 1 0.000028752 -0.000213803 -0.000094949 39 1 -0.000063956 0.000029287 0.000191798 40 1 -0.000031997 0.000096929 0.000129226 41 1 0.000086208 -0.000027378 -0.000198277 42 1 -0.000065141 0.000121249 -0.000005381 43 1 0.000255052 -0.000286190 -0.000011277 ------------------------------------------------------------------- Cartesian Forces: Max 0.001287036 RMS 0.000335501 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000887952 RMS 0.000178793 Search for a local minimum. Step number 4 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -8.26D-05 DEPred=-8.22D-05 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 6.00D-02 DXNew= 2.5227D-01 1.8013D-01 Trust test= 1.00D+00 RLast= 6.00D-02 DXMaxT set to 1.80D-01 ITU= 1 -1 1 0 Eigenvalues --- 0.00760 0.01021 0.01084 0.01089 0.01170 Eigenvalues --- 0.01442 0.01574 0.01605 0.01612 0.01640 Eigenvalues --- 0.01687 0.01766 0.01787 0.01859 0.01998 Eigenvalues --- 0.02071 0.02097 0.02103 0.02106 0.02152 Eigenvalues --- 0.02158 0.02187 0.02188 0.02213 0.02213 Eigenvalues --- 0.02217 0.02240 0.02308 0.02384 0.02463 Eigenvalues --- 0.02496 0.02526 0.02551 0.02585 0.02702 Eigenvalues --- 0.02721 0.02895 0.04561 0.04914 0.05455 Eigenvalues --- 0.06509 0.09168 0.09199 0.11454 0.12638 Eigenvalues --- 0.13309 0.15763 0.15961 0.15998 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16002 0.16101 Eigenvalues --- 0.16195 0.17619 0.18159 0.20451 0.20705 Eigenvalues --- 0.22013 0.22425 0.23025 0.23096 0.23344 Eigenvalues --- 0.23501 0.23793 0.24217 0.24444 0.24550 Eigenvalues --- 0.24675 0.24992 0.24998 0.24999 0.25000 Eigenvalues --- 0.25295 0.29465 0.30389 0.30520 0.30661 Eigenvalues --- 0.32164 0.33344 0.33491 0.34417 0.34906 Eigenvalues --- 0.35005 0.35071 0.35149 0.35300 0.35357 Eigenvalues --- 0.35382 0.35426 0.35524 0.35536 0.35726 Eigenvalues --- 0.35868 0.35932 0.36091 0.36234 0.40180 Eigenvalues --- 0.40235 0.41930 0.42541 0.45768 0.45978 Eigenvalues --- 0.46753 0.47794 0.47952 0.48264 0.49069 Eigenvalues --- 0.49640 0.50590 0.51780 0.52857 0.54236 Eigenvalues --- 0.55046 0.55621 0.57102 0.58059 0.60234 Eigenvalues --- 0.62219 0.64308 1.28378 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 1 RFO step: Lambda=-5.14278370D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.36199 -0.07041 0.08953 -0.38111 Iteration 1 RMS(Cart)= 0.01136000 RMS(Int)= 0.00003141 Iteration 2 RMS(Cart)= 0.00005134 RMS(Int)= 0.00000683 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000683 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29378 -0.00013 -0.00017 -0.00042 -0.00059 3.29319 R2 3.23982 0.00014 -0.00092 0.00094 0.00002 3.23984 R3 2.53688 -0.00021 0.00215 -0.00127 0.00088 2.53777 R4 2.54965 0.00035 -0.00185 0.00147 -0.00038 2.54927 R5 1.84589 0.00089 -0.00271 0.00337 0.00066 1.84656 R6 2.60354 -0.00026 -0.00044 -0.00056 -0.00100 2.60254 R7 2.56093 -0.00046 0.00137 -0.00180 -0.00043 2.56050 R8 2.50017 -0.00057 0.00256 -0.00248 0.00008 2.50025 R9 2.55990 -0.00015 -0.00026 -0.00059 -0.00086 2.55904 R10 2.49612 0.00022 -0.00038 0.00069 0.00031 2.49643 R11 2.53265 0.00039 -0.00191 0.00179 -0.00011 2.53253 R12 2.74663 -0.00021 0.00097 -0.00092 0.00005 2.74669 R13 2.45997 -0.00022 0.00088 -0.00076 0.00012 2.46009 R14 2.60314 -0.00052 0.00105 -0.00199 -0.00094 2.60220 R15 2.19200 -0.00036 0.00043 -0.00052 -0.00009 2.19191 R16 2.04098 0.00011 -0.00035 0.00044 0.00010 2.04108 R17 2.03972 0.00013 -0.00050 0.00064 0.00014 2.03986 R18 2.86780 0.00001 -0.00034 0.00019 -0.00015 2.86765 R19 2.05327 0.00008 -0.00075 0.00076 0.00001 2.05327 R20 2.06449 0.00035 -0.00127 0.00184 0.00057 2.06506 R21 2.95479 0.00059 0.00317 0.00174 0.00491 2.95970 R22 2.78095 0.00015 -0.00178 0.00060 -0.00119 2.77977 R23 2.80288 -0.00011 -0.00191 0.00032 -0.00159 2.80129 R24 2.78260 0.00002 -0.00212 0.00044 -0.00167 2.78092 R25 2.98787 0.00023 0.00147 0.00103 0.00251 2.99038 R26 2.54276 0.00006 -0.00010 0.00016 0.00005 2.54281 R27 2.04462 0.00007 -0.00030 0.00033 0.00003 2.04465 R28 2.74578 -0.00046 -0.00138 -0.00092 -0.00230 2.74348 R29 2.54498 0.00027 0.00240 -0.00024 0.00216 2.54714 R30 2.05577 0.00013 -0.00040 0.00064 0.00024 2.05601 R31 2.51925 0.00030 0.00264 -0.00028 0.00237 2.52162 R32 2.79143 -0.00008 0.00005 -0.00031 -0.00027 2.79116 R33 2.05002 0.00019 -0.00075 0.00101 0.00026 2.05028 R34 2.58368 0.00007 -0.00002 0.00025 0.00023 2.58391 R35 2.04065 0.00013 -0.00054 0.00065 0.00011 2.04076 R36 2.78913 -0.00002 0.00025 -0.00011 0.00014 2.78927 R37 2.64700 -0.00025 0.00073 -0.00100 -0.00026 2.64674 R38 2.64612 -0.00039 0.00066 -0.00148 -0.00083 2.64530 R39 2.61794 0.00021 -0.00026 0.00076 0.00050 2.61845 R40 2.04848 0.00022 -0.00091 0.00116 0.00025 2.04873 R41 2.64544 -0.00029 0.00062 -0.00116 -0.00054 2.64489 R42 2.04797 0.00014 -0.00066 0.00078 0.00012 2.04809 R43 2.64416 -0.00021 0.00043 -0.00079 -0.00036 2.64381 R44 2.71194 0.00029 -0.00067 0.00126 0.00058 2.71253 R45 2.61888 0.00027 -0.00030 0.00096 0.00066 2.61954 R46 2.04823 0.00011 -0.00062 0.00064 0.00002 2.04826 R47 2.04681 0.00016 -0.00056 0.00083 0.00027 2.04708 A1 1.55498 -0.00037 0.00155 -0.00256 -0.00101 1.55397 A2 1.86509 0.00016 -0.00040 0.00104 0.00064 1.86574 A3 1.79397 -0.00008 0.00105 -0.00249 -0.00144 1.79253 A4 1.79372 -0.00018 0.00117 -0.00190 -0.00074 1.79298 A5 1.91020 -0.00021 0.00118 -0.00116 0.00002 1.91022 A6 2.09599 0.00008 0.00051 0.00023 0.00074 2.09673 A7 2.27678 0.00013 -0.00170 0.00094 -0.00076 2.27602 A8 1.94997 0.00006 -0.00041 0.00011 -0.00030 1.94967 A9 2.00041 0.00025 -0.00192 0.00322 0.00130 2.00171 A10 2.15914 -0.00020 0.00158 -0.00251 -0.00093 2.15821 A11 2.12363 -0.00005 0.00034 -0.00071 -0.00037 2.12326 A12 1.92645 0.00021 -0.00147 0.00233 0.00085 1.92730 A13 2.21317 -0.00024 0.00178 -0.00276 -0.00098 2.21219 A14 2.14356 0.00003 -0.00029 0.00043 0.00013 2.14369 A15 1.92749 0.00010 -0.00172 0.00198 0.00026 1.92775 A16 1.88783 -0.00002 0.00135 -0.00164 -0.00029 1.88754 A17 1.90559 -0.00013 0.00089 -0.00143 -0.00054 1.90505 A18 1.95998 -0.00006 0.00110 -0.00158 -0.00047 1.95950 A19 1.87717 0.00005 -0.00045 0.00124 0.00079 1.87796 A20 1.90525 0.00006 -0.00119 0.00143 0.00024 1.90550 A21 1.97722 -0.00026 0.00176 -0.00180 -0.00005 1.97716 A22 2.00821 0.00023 -0.00352 0.00472 0.00121 2.00942 A23 2.00489 0.00014 0.00129 -0.00162 -0.00033 2.00455 A24 2.11770 0.00005 -0.00045 -0.00064 -0.00109 2.11660 A25 2.10592 0.00005 -0.00021 0.00046 0.00024 2.10616 A26 2.03604 -0.00022 -0.00048 -0.00112 -0.00161 2.03443 A27 2.16692 0.00020 0.00180 0.00013 0.00193 2.16884 A28 1.94201 0.00009 0.00007 0.00157 0.00163 1.94364 A29 2.07469 -0.00007 -0.00107 0.00057 -0.00050 2.07419 A30 2.09407 -0.00002 0.00044 -0.00201 -0.00156 2.09251 A31 2.10110 -0.00021 -0.00007 -0.00108 -0.00117 2.09993 A32 2.07916 0.00019 -0.00054 0.00155 0.00102 2.08018 A33 2.10281 0.00002 0.00062 -0.00049 0.00015 2.10295 A34 2.11132 -0.00009 -0.00071 -0.00067 -0.00137 2.10996 A35 2.07666 -0.00006 -0.00015 -0.00059 -0.00074 2.07592 A36 2.07991 0.00015 0.00116 0.00060 0.00176 2.08166 A37 2.01997 0.00049 0.00169 0.00279 0.00446 2.02443 A38 2.06952 -0.00020 -0.00018 -0.00147 -0.00168 2.06785 A39 2.17631 -0.00028 -0.00018 -0.00220 -0.00241 2.17390 A40 2.14942 -0.00076 -0.00449 -0.00192 -0.00639 2.14303 A41 2.06744 0.00007 0.00007 -0.00068 -0.00063 2.06680 A42 2.12417 -0.00042 -0.00257 -0.00065 -0.00324 2.12093 A43 2.08411 0.00036 0.00323 0.00137 0.00458 2.08870 A44 2.19184 -0.00019 -0.00001 0.00051 0.00050 2.19234 A45 2.02814 0.00016 -0.00167 0.00208 0.00041 2.02854 A46 2.13655 -0.00004 -0.00253 0.00086 -0.00168 2.13487 A47 1.93382 -0.00007 0.00025 -0.00222 -0.00197 1.93185 A48 1.94292 0.00003 0.00187 -0.00131 0.00055 1.94347 A49 1.99107 0.00028 -0.00099 0.00202 0.00103 1.99210 A50 2.19633 -0.00000 -0.00026 0.00012 -0.00014 2.19619 A51 2.09568 -0.00028 0.00124 -0.00209 -0.00085 2.09483 A52 1.93119 0.00022 -0.00119 0.00211 0.00091 1.93210 A53 2.10269 -0.00008 -0.00044 -0.00058 -0.00102 2.10167 A54 2.24928 -0.00013 0.00164 -0.00158 0.00006 2.24934 A55 1.99747 -0.00019 0.00104 -0.00158 -0.00054 1.99693 A56 2.07788 -0.00009 0.00066 -0.00079 -0.00013 2.07775 A57 2.20780 0.00028 -0.00170 0.00238 0.00068 2.20847 A58 2.11807 0.00023 -0.00143 0.00197 0.00055 2.11861 A59 2.08799 -0.00009 0.00057 -0.00073 -0.00016 2.08783 A60 2.07713 -0.00015 0.00085 -0.00124 -0.00039 2.07674 A61 2.10748 0.00010 -0.00054 0.00075 0.00021 2.10769 A62 2.10268 -0.00013 0.00102 -0.00130 -0.00028 2.10240 A63 2.07296 0.00003 -0.00047 0.00054 0.00007 2.07303 A64 2.08831 0.00016 -0.00102 0.00130 0.00028 2.08860 A65 2.09898 0.00007 -0.00092 0.00118 0.00026 2.09923 A66 2.09588 -0.00023 0.00194 -0.00248 -0.00054 2.09534 A67 2.09755 -0.00035 0.00220 -0.00280 -0.00060 2.09695 A68 2.09215 0.00015 -0.00085 0.00119 0.00034 2.09248 A69 2.09348 0.00020 -0.00134 0.00161 0.00027 2.09375 A70 2.08811 0.00024 -0.00174 0.00210 0.00036 2.08847 A71 2.09567 -0.00024 0.00215 -0.00258 -0.00043 2.09524 A72 2.09941 0.00000 -0.00041 0.00048 0.00007 2.09948 A73 2.10776 -0.00000 0.00025 -0.00011 0.00014 2.10790 A74 2.07982 -0.00015 0.00150 -0.00187 -0.00037 2.07946 A75 2.09560 0.00015 -0.00176 0.00199 0.00023 2.09582 A76 3.14187 -0.00004 0.00067 -0.00314 -0.00247 3.13939 A77 3.14169 -0.00000 -0.00004 -0.00002 -0.00006 3.14163 D1 0.01106 -0.00014 -0.00078 -0.00641 -0.00718 0.00388 D2 3.13710 -0.00009 -0.00121 -0.00291 -0.00412 3.13298 D3 -0.01214 0.00014 0.00067 0.00660 0.00727 -0.00487 D4 3.12262 0.00003 0.00154 0.00054 0.00208 3.12470 D5 -0.84551 -0.00009 -0.00070 -0.00496 -0.00565 -0.85116 D6 1.69772 -0.00005 -0.00407 -0.00191 -0.00597 1.69175 D7 2.92026 -0.00001 -0.00450 -0.00103 -0.00554 2.91471 D8 -0.00770 -0.00003 0.00024 -0.00149 -0.00125 -0.00895 D9 3.13387 0.00001 0.00023 0.00015 0.00039 3.13426 D10 0.00719 -0.00001 -0.00071 0.00049 -0.00022 0.00697 D11 -3.13556 0.00010 -0.00445 0.00637 0.00190 -3.13366 D12 -0.00012 -0.00006 -0.00075 -0.00139 -0.00214 -0.00226 D13 3.12128 -0.00005 -0.00094 -0.00106 -0.00201 3.11928 D14 0.00496 0.00006 0.00031 0.00181 0.00213 0.00708 D15 -3.13662 0.00001 0.00032 0.00021 0.00053 -3.13609 D16 -0.00472 0.00004 0.00096 0.00057 0.00154 -0.00318 D17 3.13798 -0.00005 0.00454 -0.00502 -0.00049 3.13749 D18 -3.12336 0.00003 0.00114 0.00021 0.00136 -3.12200 D19 0.01934 -0.00007 0.00472 -0.00538 -0.00066 0.01868 D20 -0.83938 0.00001 0.00848 -0.00095 0.00753 -0.83185 D21 -2.99064 0.00004 0.00731 0.00083 0.00814 -2.98250 D22 1.22117 0.00005 0.00746 0.00086 0.00832 1.22949 D23 2.27720 0.00002 0.00829 -0.00058 0.00771 2.28490 D24 0.12593 0.00005 0.00712 0.00120 0.00832 0.13425 D25 -1.94544 0.00006 0.00727 0.00124 0.00850 -1.93693 D26 -0.00667 0.00010 0.00066 0.00429 0.00495 -0.00172 D27 -3.13370 0.00004 0.00108 0.00100 0.00208 -3.13162 D28 -0.00309 0.00002 -0.00012 0.00100 0.00088 -0.00221 D29 -3.13478 -0.00001 -0.00051 -0.00004 -0.00055 -3.13533 D30 1.16341 0.00004 -0.00264 0.00665 0.00400 1.16741 D31 -1.33794 -0.00006 0.00205 0.00138 0.00343 -1.33451 D32 -2.64234 -0.00001 0.00207 0.00157 0.00365 -2.63869 D33 -3.01101 0.00004 -0.00137 0.00487 0.00349 -3.00752 D34 0.77083 -0.00006 0.00332 -0.00040 0.00292 0.77375 D35 -0.53357 -0.00001 0.00334 -0.00021 0.00314 -0.53043 D36 -0.91449 0.00011 -0.00248 0.00651 0.00403 -0.91046 D37 2.86735 0.00001 0.00222 0.00124 0.00346 2.87081 D38 1.56295 0.00006 0.00224 0.00143 0.00367 1.56663 D39 -0.03238 0.00004 0.00454 -0.00508 -0.00056 -0.03294 D40 -2.58419 -0.00012 0.00189 -0.00668 -0.00479 -2.58898 D41 2.45850 -0.00002 0.00154 -0.00197 -0.00043 2.45807 D42 -0.09332 -0.00018 -0.00111 -0.00356 -0.00466 -0.09798 D43 0.07967 -0.00010 0.00206 -0.00502 -0.00296 0.07671 D44 2.66722 -0.00009 0.00297 -0.00266 0.00031 2.66753 D45 -2.38799 0.00010 -0.00288 0.00017 -0.00271 -2.39070 D46 0.19955 0.00011 -0.00198 0.00254 0.00056 0.20012 D47 -2.92789 -0.00007 -0.00058 0.00371 0.00313 -2.92476 D48 0.23002 -0.00006 -0.00135 0.00472 0.00337 0.23339 D49 -0.30285 0.00012 0.00234 0.00476 0.00710 -0.29575 D50 2.85506 0.00014 0.00158 0.00577 0.00734 2.86240 D51 2.24165 0.00013 0.00167 0.00426 0.00594 2.24759 D52 -0.88363 0.00014 0.00091 0.00528 0.00618 -0.87745 D53 0.10866 -0.00003 -0.00417 -0.00374 -0.00792 0.10075 D54 3.12158 0.00002 0.00152 -0.00345 -0.00192 3.11966 D55 -2.47032 -0.00009 -0.00649 -0.00450 -0.01100 -2.48132 D56 0.54259 -0.00005 -0.00080 -0.00421 -0.00500 0.53759 D57 1.27586 -0.00008 -0.00523 -0.00502 -0.01025 1.26560 D58 -1.99441 -0.00003 0.00047 -0.00473 -0.00425 -1.99867 D59 -0.20785 -0.00012 -0.00191 -0.00238 -0.00429 -0.21214 D60 -2.55676 -0.00002 -0.00239 0.00161 -0.00078 -2.55754 D61 2.28412 -0.00009 -0.00283 -0.00159 -0.00442 2.27970 D62 -0.06479 0.00002 -0.00331 0.00241 -0.00091 -0.06570 D63 3.13362 0.00006 -0.00222 0.00351 0.00128 3.13490 D64 -0.19689 0.00004 -0.00039 -0.00054 -0.00094 -0.19784 D65 -0.02451 0.00005 -0.00146 0.00251 0.00104 -0.02347 D66 2.92816 0.00002 0.00037 -0.00155 -0.00118 2.92698 D67 -2.82159 -0.00006 -0.00046 -0.00746 -0.00793 -2.82953 D68 0.50981 -0.00005 -0.00720 -0.00250 -0.00971 0.50010 D69 0.50514 -0.00003 -0.00218 -0.00348 -0.00568 0.49946 D70 -2.44664 -0.00002 -0.00893 0.00148 -0.00746 -2.45411 D71 -0.26903 0.00009 0.00351 0.00401 0.00750 -0.26153 D72 2.66965 0.00010 0.01074 -0.00115 0.00956 2.67922 D73 2.74261 0.00007 0.00424 0.00040 0.00463 2.74724 D74 -0.26598 -0.00002 -0.00189 0.00009 -0.00179 -0.26777 D75 -0.09141 -0.00001 0.00329 0.00324 0.00654 -0.08488 D76 3.03377 0.00006 0.00282 0.00696 0.00978 3.04356 D77 1.23625 0.00009 0.00351 0.00446 0.00796 1.24421 D78 -1.92175 0.00015 0.00303 0.00818 0.01120 -1.91054 D79 -2.70160 -0.00005 0.00335 0.00009 0.00344 -2.69816 D80 0.42359 0.00001 0.00287 0.00381 0.00668 0.43027 D81 0.01135 -0.00012 -0.00047 -0.00579 -0.00626 0.00509 D82 -3.14101 -0.00010 -0.00003 -0.00468 -0.00471 3.13747 D83 -3.12268 0.00001 -0.00142 0.00091 -0.00051 -3.12319 D84 0.00814 0.00003 -0.00098 0.00202 0.00104 0.00918 D85 -2.95924 0.00002 0.00058 0.00184 0.00243 -2.95681 D86 0.18284 0.00002 0.00047 0.00165 0.00212 0.18497 D87 0.19357 0.00000 0.00012 0.00070 0.00082 0.19439 D88 -2.94754 -0.00000 0.00001 0.00050 0.00051 -2.94702 D89 -3.13282 0.00000 -0.00042 0.00034 -0.00008 -3.13290 D90 0.02055 0.00001 -0.00108 0.00123 0.00014 0.02069 D91 0.00829 0.00001 -0.00031 0.00053 0.00023 0.00851 D92 -3.12153 0.00002 -0.00097 0.00142 0.00045 -3.12108 D93 3.13478 -0.00000 0.00053 -0.00043 0.00010 3.13488 D94 -0.00551 -0.00001 0.00089 -0.00074 0.00015 -0.00536 D95 -0.00634 -0.00001 0.00042 -0.00063 -0.00020 -0.00654 D96 3.13656 -0.00001 0.00079 -0.00094 -0.00015 3.13641 D97 -0.00463 -0.00000 -0.00005 -0.00008 -0.00013 -0.00475 D98 -3.14027 0.00000 -0.00016 0.00024 0.00008 -3.14019 D99 3.12539 -0.00001 0.00061 -0.00096 -0.00035 3.12504 D100 -0.01025 -0.00001 0.00050 -0.00065 -0.00014 -0.01039 D101 -0.00108 -0.00000 0.00031 -0.00030 0.00000 -0.00108 D102 -3.13944 0.00000 0.00013 0.00009 0.00021 -3.13923 D103 3.13457 -0.00001 0.00041 -0.00061 -0.00020 3.13437 D104 -0.00379 -0.00000 0.00023 -0.00022 0.00001 -0.00379 D105 0.00300 0.00000 -0.00020 0.00021 0.00002 0.00302 D106 -3.14037 0.00000 -0.00033 0.00042 0.00010 -3.14027 D107 3.14136 -0.00000 -0.00001 -0.00018 -0.00019 3.14117 D108 -0.00200 -0.00000 -0.00014 0.00003 -0.00011 -0.00212 D109 0.00076 0.00000 -0.00017 0.00026 0.00008 0.00085 D110 3.14104 0.00001 -0.00054 0.00057 0.00003 3.14107 D111 -3.13905 0.00000 -0.00004 0.00005 0.00001 -3.13905 D112 0.00123 0.00000 -0.00041 0.00036 -0.00005 0.00118 Item Value Threshold Converged? Maximum Force 0.000888 0.000002 NO RMS Force 0.000179 0.000001 NO Maximum Displacement 0.049909 0.000006 NO RMS Displacement 0.011362 0.000004 NO Predicted change in Energy=-2.566914D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.674641 5.269165 7.281876 2 9 0 -1.119297 8.022243 3.910114 3 9 0 3.883255 9.709181 3.947699 4 8 0 3.115874 5.641967 4.847975 5 1 0 3.301709 5.416454 3.915536 6 7 0 5.288151 7.434564 0.936086 7 7 0 4.398856 6.026426 2.453556 8 7 0 4.983761 7.079194 3.072737 9 7 0 2.049691 7.516686 8.463066 10 7 0 -0.483847 9.385995 15.400704 11 6 0 4.604250 6.289608 1.175382 12 6 0 5.503690 7.904683 2.153897 13 6 0 4.951726 7.183120 4.522147 14 6 0 3.547173 6.935637 5.040583 15 6 0 2.434036 8.031640 4.927841 16 6 0 1.070659 7.559311 4.587899 17 6 0 0.117451 8.438151 4.227814 18 6 0 0.355440 9.858443 4.411712 19 6 0 1.642871 10.253713 4.356090 20 6 0 2.665057 9.399876 4.437772 21 6 0 3.087410 7.561037 6.290102 22 6 0 2.306955 6.891635 7.350469 23 6 0 1.029507 5.485045 8.855577 24 6 0 1.325181 6.732017 9.332305 25 6 0 0.937071 7.286037 10.644201 26 6 0 0.396368 6.472986 11.648317 27 6 0 0.026950 7.008641 12.871655 28 6 0 0.200941 8.376834 13.109784 29 6 0 0.746360 9.198876 12.117775 30 6 0 1.110014 8.651937 10.897050 31 6 0 -0.177404 8.936256 14.376392 32 1 0 4.248597 5.630921 0.396769 33 1 0 6.018729 8.817545 2.412013 34 1 0 0.848245 6.502141 4.648011 35 1 0 -0.467323 10.482176 4.754854 36 1 0 3.723353 8.339133 6.699110 37 1 0 0.466599 4.694288 9.328938 38 1 0 0.269710 5.408739 11.484940 39 1 0 -0.389492 6.371995 13.643590 40 1 0 0.881540 10.257999 12.304327 41 1 0 1.532503 9.282226 10.123934 42 1 0 5.326008 8.164759 4.799417 43 1 0 5.602031 6.416714 4.950985 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.172457 0.000000 3 F 5.975655 5.279460 0.000000 4 O 2.853070 4.947926 4.235753 0.000000 5 H 3.741829 5.131808 4.332059 0.977156 0.000000 6 N 7.616788 7.088413 4.027088 4.820277 4.110455 7 N 5.595308 6.046061 4.007617 2.743555 1.926962 8 N 5.651843 6.232002 2.982198 2.950609 2.510839 9 N 2.566559 5.570229 5.343925 4.209537 5.163192 10 N 9.355359 11.588670 12.261621 11.761625 12.727795 11 C 6.849319 6.575696 4.460836 4.015301 3.157127 12 C 6.921253 6.852888 3.016579 4.252012 3.760768 13 C 4.692399 6.159223 2.802251 2.419022 2.492316 14 C 3.362574 4.922867 2.999982 1.377207 1.906279 15 C 3.708023 3.696219 2.423852 2.486326 2.935440 16 C 3.587071 2.338719 3.597568 2.815449 3.165673 17 C 4.668470 1.342929 3.984378 4.146539 4.400871 18 C 5.571320 2.407920 3.561329 5.058557 5.353312 19 C 5.779874 3.578815 2.341499 4.866199 5.132728 20 C 5.112008 4.061728 1.349017 3.807018 4.067641 21 C 2.869183 4.855248 3.276392 2.400702 3.206825 22 C 1.742681 4.985330 4.690643 2.911786 3.868392 23 C 1.714450 5.959223 7.076332 4.520888 5.437979 24 C 2.542896 6.086075 6.663425 4.950153 5.914284 25 C 3.989613 7.079447 7.706799 6.406745 7.373044 26 C 4.706270 8.035996 9.051567 7.370954 8.327855 27 C 6.081637 9.091232 10.089648 8.705671 9.668050 28 C 6.767120 9.300682 9.963854 9.177899 10.144595 29 C 6.300020 8.498873 8.766450 8.433041 9.386865 30 C 4.983115 7.360952 7.556594 7.048028 8.000838 31 C 8.198158 10.548249 11.218021 10.606072 11.572499 32 H 7.359403 6.846627 5.419851 4.593084 3.650249 33 H 7.428167 7.336772 2.777336 4.944165 4.605453 34 H 3.023310 2.593535 4.470664 2.433522 2.781137 35 H 6.176515 2.681404 4.491832 6.022923 6.369584 36 H 3.736515 5.597336 3.077802 3.327227 4.058093 37 H 2.445468 6.553930 8.110513 5.291104 6.153397 38 H 4.433854 8.132511 9.400080 7.225258 8.154076 39 H 6.778516 9.899317 11.108711 9.496492 10.448591 40 H 7.123377 8.914301 8.896331 9.049706 9.983465 41 H 4.919569 6.872493 6.622250 6.602597 7.524526 42 H 5.280109 6.507928 2.278640 3.354330 3.525934 43 H 4.708961 6.988375 3.847222 2.606112 2.713698 6 7 8 9 10 6 N 0.000000 7 N 2.253089 0.000000 8 N 2.187286 1.354186 0.000000 9 N 8.194498 6.622210 6.152708 0.000000 10 N 15.695516 14.239247 13.681917 7.618658 0.000000 11 C 1.354956 1.321052 2.089839 7.819324 15.421936 12 C 1.323077 2.199614 1.340159 7.203212 14.612419 13 C 3.610573 2.433655 1.453484 4.905499 12.358848 14 C 4.486293 2.871365 2.440657 3.780670 11.383563 15 C 4.943337 3.742123 3.293882 3.593149 10.955783 16 C 5.580191 4.240525 4.223576 3.997155 11.075650 17 C 6.211184 5.224446 5.182850 4.745526 11.229133 18 C 6.502831 5.904908 5.562233 4.976725 11.031118 19 C 5.738650 5.393055 4.783943 4.952178 11.280929 20 C 4.796340 4.280577 3.553206 4.486432 11.406212 21 C 5.790056 4.335206 3.765602 2.408444 9.954266 22 C 7.094125 5.394849 5.049699 1.301824 8.877877 23 C 9.200816 7.254756 7.184614 2.307034 7.768291 24 C 9.311026 7.567201 7.258646 1.377025 6.865977 25 C 10.639617 8.980937 8.587523 2.459363 5.390098 26 C 11.815501 10.038076 9.744344 3.737460 4.831232 27 C 13.050650 11.340860 10.981519 4.877013 3.508392 28 C 13.227491 11.691968 11.193818 5.074418 2.595314 29 C 12.197165 10.807511 10.210844 4.229105 3.510847 30 C 10.870126 9.434108 8.871263 2.845359 4.833439 31 C 14.586611 13.098217 12.564192 6.476307 1.159908 32 H 2.150502 2.099851 3.130298 8.570674 16.174507 33 H 2.150521 3.227392 2.128281 7.352601 14.536600 34 H 5.861789 4.201045 4.462844 4.126430 11.212113 35 H 7.549597 6.987803 6.642599 5.374043 10.702149 36 H 6.039809 4.881562 4.040626 2.566925 9.721841 37 H 10.059644 8.031694 8.076669 3.349902 7.731870 38 H 11.856097 9.949738 9.786616 4.091881 5.632018 39 H 13.958701 12.176393 11.879179 5.839328 3.490065 40 H 12.515067 11.283413 10.590339 4.861549 3.494599 41 H 10.096301 8.811976 8.153767 2.478527 5.649844 42 H 3.931914 3.306833 2.068093 4.957477 12.150437 43 H 4.153788 2.799483 2.085415 5.115054 12.451955 11 12 13 14 15 11 C 0.000000 12 C 2.091638 0.000000 13 C 3.481370 2.536519 0.000000 14 C 4.058884 3.619387 1.517495 0.000000 15 C 4.671771 4.139282 2.687626 1.566208 0.000000 16 C 5.073823 5.069064 3.899811 2.593649 1.482381 17 C 5.836518 5.796317 5.003194 3.831597 2.453947 18 C 6.423613 5.951418 5.319342 4.373264 2.814989 19 C 5.882244 5.027277 4.517149 3.886454 2.427025 20 C 4.906875 3.938213 3.185904 2.685886 1.471601 21 C 5.484313 4.802572 2.596952 1.470989 1.582441 22 C 6.616018 6.184637 3.883192 2.622147 2.680464 23 C 8.509495 8.413411 6.086533 4.795524 4.887224 24 C 8.802466 8.388363 6.040939 4.837106 4.724181 25 C 10.202921 9.660331 7.321720 6.191603 5.955972 26 C 11.288147 10.875593 8.487513 7.335106 7.193490 27 C 12.580600 12.069297 9.695265 8.586210 8.363300 28 C 12.890911 12.180868 9.886477 8.853606 8.488232 29 C 11.961735 11.116923 8.913021 7.940621 7.477021 30 C 10.597222 9.813537 7.586538 6.571426 6.145670 31 C 14.287604 13.517706 11.246671 10.248527 9.844444 32 H 1.080091 3.135722 4.463458 4.874350 5.439365 33 H 3.149678 1.079447 2.874458 4.069342 4.449388 34 H 5.119756 5.464513 4.161506 2.761566 2.220902 35 H 7.490735 7.004388 6.348545 5.364305 3.801703 36 H 5.957189 4.900746 2.753986 2.179806 2.212303 37 H 9.281469 9.335959 7.029643 5.736164 5.863308 38 H 11.218340 10.986021 8.576140 7.389379 7.386438 39 H 13.431323 13.003529 10.601285 9.477698 9.310801 40 H 12.387901 11.398842 9.305032 8.420551 7.859991 41 H 9.923102 9.010518 6.890381 5.950280 5.419973 42 H 4.143761 2.664205 1.086546 2.175582 2.897881 43 H 3.907287 3.169767 1.092784 2.121261 3.555940 16 17 18 19 20 16 C 0.000000 17 C 1.345595 0.000000 18 C 2.414247 1.451788 0.000000 19 C 2.764229 2.374789 1.347891 0.000000 20 C 2.439739 2.731171 2.354845 1.334382 0.000000 21 C 2.639088 3.720620 4.033619 3.616296 2.644019 22 C 3.099357 4.115411 4.609409 4.550920 3.860480 23 C 4.745245 5.564968 6.271277 6.584967 6.125188 24 C 4.822716 5.515916 5.909922 6.104587 5.733166 25 C 6.063936 6.570324 6.767532 6.988961 6.780413 26 C 7.175255 7.681376 7.989459 8.308082 8.105899 27 C 8.367389 8.761717 8.933080 9.255082 9.154671 28 C 8.605073 8.882574 8.824709 9.068020 9.073162 29 C 7.713130 7.951460 7.744111 7.884171 7.918601 30 C 6.403185 6.746080 6.639627 6.755278 6.685794 31 C 9.963345 10.165072 10.021437 10.269155 10.347497 32 H 5.602102 6.294745 7.010591 6.620894 5.748246 33 H 5.549867 6.185964 6.095499 4.999015 3.961051 34 H 1.081984 2.111578 3.400509 3.845899 3.426643 35 H 3.307024 2.190382 1.087993 2.159659 3.329223 36 H 3.478810 4.372601 4.345495 3.672024 2.712713 37 H 5.572315 6.337182 7.131617 7.551160 7.134373 38 H 7.268814 7.865519 8.356900 8.728106 8.445676 39 H 9.249178 9.653125 9.896353 10.269171 10.160975 40 H 8.176915 8.314189 7.920214 7.984617 8.111719 41 H 5.816306 6.122014 5.860630 5.850127 5.799047 42 H 4.303406 5.246956 5.265495 4.257437 2.955835 43 H 4.687290 5.889805 6.297859 5.545395 4.217637 21 22 23 24 25 21 C 0.000000 22 C 1.477019 0.000000 23 C 3.889264 2.423989 0.000000 24 C 3.612164 2.217439 1.367345 0.000000 25 C 4.863924 3.588984 2.539939 1.476020 0.000000 26 C 6.093934 4.721982 3.029239 2.508725 1.400593 27 C 7.279313 5.974581 4.410822 3.780069 2.422153 28 C 7.450187 6.309582 5.210302 4.270677 2.794786 29 C 6.490362 5.521415 4.951226 3.765536 2.422136 30 C 5.130704 4.136371 3.768726 2.486124 1.399831 31 C 8.828268 7.727620 6.621698 5.706071 4.230193 32 H 6.309127 7.328937 9.051810 9.465865 10.895663 33 H 5.021057 6.471069 8.804397 8.617962 9.794778 34 H 2.971798 3.095613 4.332546 4.714120 6.047865 35 H 4.850378 5.227410 6.635341 6.183027 6.846315 36 H 1.084963 2.127369 4.478055 3.907399 4.943290 37 H 4.931675 3.482755 1.079922 2.211224 2.944218 38 H 6.289528 4.841818 2.738003 2.738416 2.162513 39 H 8.220489 6.866165 5.072012 4.653696 3.404640 40 H 6.950566 6.156697 5.890404 4.632740 3.404653 41 H 4.480903 3.742567 4.034888 2.678287 2.147089 42 H 2.756437 4.152516 6.487929 6.213409 7.361822 43 H 3.070184 4.103730 6.084557 6.130811 7.411497 26 27 28 29 30 26 C 0.000000 27 C 1.385624 0.000000 28 C 2.408052 1.399618 0.000000 29 C 2.788074 2.425492 1.399042 0.000000 30 C 2.412782 2.787923 2.407963 1.386201 0.000000 31 C 3.720122 2.453913 1.435407 2.454315 3.720767 32 H 11.922504 13.241723 13.621466 12.742761 11.368076 33 H 11.064231 12.189244 12.185368 11.051927 9.804018 34 H 7.014936 8.280060 8.691092 7.942300 6.613670 35 H 8.021184 8.842636 8.641985 7.571822 6.600329 36 H 6.248679 7.316688 7.314749 6.242080 4.954804 37 H 2.923734 4.254453 5.284555 5.305392 4.305339 38 H 1.084139 2.131103 3.384440 3.872055 3.401479 39 H 2.146832 1.083801 2.157067 3.407275 3.871709 40 H 3.871959 3.407420 2.156562 1.083890 2.147572 41 H 3.392105 3.871157 3.392359 2.144847 1.083269 42 H 8.606444 9.725105 9.765936 8.694880 7.429205 43 H 8.482710 9.704068 9.978971 9.092901 7.780111 31 32 33 34 35 31 C 0.000000 32 H 15.031454 0.000000 33 H 13.474143 4.165231 0.000000 34 H 10.080589 5.513119 6.090541 0.000000 35 H 9.749252 8.047825 7.094278 4.193187 0.000000 36 H 8.632098 6.879666 4.886393 3.980929 5.092596 37 H 6.624638 9.744970 9.781168 5.032401 7.436000 38 H 4.582988 11.782549 11.268948 6.947937 8.460322 39 H 2.675334 14.054869 13.160331 9.081264 9.793328 40 H 2.676158 13.211240 11.239372 8.527998 7.672302 41 H 4.596399 10.739038 8.933973 6.179224 5.853734 42 H 11.072543 5.192732 2.570154 4.778869 6.239800 43 H 11.339677 4.815614 3.519091 4.764198 7.307771 36 37 38 39 40 36 H 0.000000 37 H 5.550435 0.000000 38 H 6.589311 2.279814 0.000000 39 H 8.307281 4.707846 2.454013 0.000000 40 H 6.570875 6.322973 4.955911 4.302345 0.000000 41 H 4.173567 4.776750 4.295450 4.954946 2.475884 42 H 2.491535 7.494971 8.823719 10.681776 8.969873 43 H 3.206411 6.964617 8.493658 10.557544 9.545164 41 42 43 41 H 0.000000 42 H 6.632488 0.000000 43 H 7.178553 1.776182 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3243201 0.0642054 0.0618679 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2862.3871253150 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2862.3530170275 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ 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-94797.chk" B after Tr= 0.005528 0.000160 0.000327 Rot= 1.000000 -0.000023 0.000105 -0.000077 Ang= -0.02 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36792012. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2291. 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 3.33D-15 for 2291. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2298 1532. Error on total polarization charges = 0.00837 SCF Done: E(RwB97XD) = -1754.31089676 A.U. after 11 cycles NFock= 11 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 0.000434547 -0.000069882 0.000133790 2 9 0.000387346 0.000169350 0.000086174 3 9 0.000603725 0.000028047 -0.000137429 4 8 0.000092500 0.000296311 0.000329959 5 1 0.000043939 -0.000042516 -0.000539919 6 7 -0.000193022 -0.000146890 0.000831254 7 7 -0.000273481 0.000010335 -0.000146571 8 7 -0.000000501 0.000118130 0.000713235 9 7 0.000103910 -0.000284282 -0.000198685 10 7 0.000093462 -0.000034084 -0.000259353 11 6 0.000175889 -0.000082910 -0.000327888 12 6 0.000161090 0.000112266 -0.000665585 13 6 0.000058099 -0.000088443 -0.000274363 14 6 -0.000139121 -0.000177702 0.000124538 15 6 -0.000334188 0.000401376 -0.000292594 16 6 0.000434381 -0.000299035 0.000077601 17 6 -0.000672232 0.000243267 -0.000133932 18 6 0.000260280 -0.000737194 0.000042887 19 6 0.000149589 0.000526686 -0.000131322 20 6 -0.000689053 -0.000341082 0.000254335 21 6 0.000141233 -0.000121459 0.000063876 22 6 -0.000308130 0.000231578 0.000079576 23 6 -0.000248618 0.000156768 -0.000169161 24 6 0.000081204 -0.000012426 0.000148968 25 6 0.000037730 -0.000169375 0.000031797 26 6 -0.000006475 0.000272938 0.000087549 27 6 0.000136665 0.000017169 -0.000330645 28 6 0.000000288 0.000239519 0.000144889 29 6 -0.000012748 -0.000433586 -0.000206698 30 6 -0.000036354 0.000153053 0.000081997 31 6 -0.000153253 -0.000038590 0.000347002 32 1 -0.000015657 -0.000046957 -0.000087631 33 1 -0.000039743 0.000165418 -0.000009005 34 1 -0.000095075 -0.000032009 0.000076088 35 1 -0.000117545 0.000076177 -0.000020672 36 1 0.000024171 0.000072969 0.000069737 37 1 -0.000118805 -0.000005609 0.000106019 38 1 0.000011888 -0.000139244 -0.000057757 39 1 -0.000044338 -0.000007809 0.000118346 40 1 -0.000011056 0.000100611 0.000075409 41 1 0.000048355 -0.000026328 -0.000078381 42 1 -0.000020805 0.000097861 -0.000001968 43 1 0.000049912 -0.000152419 0.000044533 ------------------------------------------------------------------- Cartesian Forces: Max 0.000831254 RMS 0.000243918 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000602291 RMS 0.000129401 Search for a local minimum. Step number 5 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -2.51D-05 DEPred=-2.57D-05 R= 9.77D-01 TightC=F SS= 1.41D+00 RLast= 5.02D-02 DXNew= 3.0294D-01 1.5047D-01 Trust test= 9.77D-01 RLast= 5.02D-02 DXMaxT set to 1.80D-01 ITU= 1 1 -1 1 0 Eigenvalues --- 0.00466 0.00976 0.01089 0.01091 0.01138 Eigenvalues --- 0.01445 0.01566 0.01607 0.01612 0.01645 Eigenvalues --- 0.01656 0.01787 0.01827 0.01849 0.01987 Eigenvalues --- 0.02083 0.02099 0.02105 0.02152 0.02157 Eigenvalues --- 0.02160 0.02187 0.02188 0.02213 0.02214 Eigenvalues --- 0.02217 0.02251 0.02383 0.02402 0.02475 Eigenvalues --- 0.02496 0.02540 0.02572 0.02605 0.02694 Eigenvalues --- 0.02829 0.03585 0.04562 0.04986 0.05529 Eigenvalues --- 0.06515 0.09170 0.09216 0.10878 0.12369 Eigenvalues --- 0.12931 0.15772 0.15987 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16001 0.16037 0.16125 Eigenvalues --- 0.16198 0.17482 0.17850 0.20304 0.20801 Eigenvalues --- 0.22011 0.22506 0.23017 0.23117 0.23413 Eigenvalues --- 0.23725 0.24113 0.24385 0.24498 0.24562 Eigenvalues --- 0.24908 0.24997 0.25000 0.25000 0.25138 Eigenvalues --- 0.27285 0.29827 0.30498 0.30597 0.30785 Eigenvalues --- 0.31946 0.33348 0.33420 0.34415 0.34936 Eigenvalues --- 0.35002 0.35111 0.35135 0.35304 0.35369 Eigenvalues --- 0.35384 0.35426 0.35508 0.35561 0.35701 Eigenvalues --- 0.35893 0.35925 0.36118 0.36719 0.40181 Eigenvalues --- 0.40880 0.41933 0.42547 0.45784 0.46002 Eigenvalues --- 0.46765 0.47931 0.48174 0.48471 0.49016 Eigenvalues --- 0.49745 0.51117 0.52086 0.52942 0.54308 Eigenvalues --- 0.55252 0.56403 0.57886 0.59444 0.60319 Eigenvalues --- 0.61911 0.65040 1.28469 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 5 4 3 2 1 RFO step: Lambda=-3.99533101D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.18755 0.55495 -0.15646 -0.54697 -0.03908 Iteration 1 RMS(Cart)= 0.00968533 RMS(Int)= 0.00001795 Iteration 2 RMS(Cart)= 0.00003670 RMS(Int)= 0.00000693 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000693 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29319 -0.00003 -0.00034 -0.00009 -0.00043 3.29276 R2 3.23984 0.00011 -0.00057 0.00063 0.00006 3.23991 R3 2.53777 -0.00043 0.00183 -0.00140 0.00043 2.53820 R4 2.54927 0.00060 -0.00147 0.00159 0.00013 2.54940 R5 1.84656 0.00053 -0.00117 0.00168 0.00051 1.84707 R6 2.60254 -0.00025 -0.00083 -0.00015 -0.00098 2.60156 R7 2.56050 -0.00019 0.00044 -0.00068 -0.00024 2.56025 R8 2.50025 -0.00041 0.00110 -0.00106 0.00004 2.50029 R9 2.55904 0.00036 -0.00147 0.00134 -0.00013 2.55891 R10 2.49643 0.00004 0.00008 0.00007 0.00015 2.49658 R11 2.53253 0.00027 -0.00098 0.00090 -0.00008 2.53245 R12 2.74669 -0.00032 0.00091 -0.00125 -0.00034 2.74635 R13 2.46009 -0.00028 0.00066 -0.00070 -0.00004 2.46005 R14 2.60220 -0.00004 -0.00021 -0.00019 -0.00041 2.60179 R15 2.19191 -0.00027 0.00022 -0.00032 -0.00010 2.19181 R16 2.04108 0.00010 -0.00034 0.00049 0.00015 2.04123 R17 2.03986 0.00012 -0.00026 0.00044 0.00019 2.04005 R18 2.86765 -0.00013 -0.00030 -0.00014 -0.00044 2.86721 R19 2.05327 0.00008 -0.00013 0.00017 0.00004 2.05331 R20 2.06506 0.00015 -0.00040 0.00077 0.00037 2.06543 R21 2.95970 -0.00014 0.00350 -0.00067 0.00283 2.96253 R22 2.77977 0.00012 -0.00141 0.00050 -0.00093 2.77884 R23 2.80129 -0.00016 -0.00195 0.00039 -0.00156 2.79973 R24 2.78092 -0.00017 -0.00309 0.00136 -0.00172 2.77920 R25 2.99038 0.00018 0.00229 0.00021 0.00252 2.99290 R26 2.54281 0.00020 -0.00010 0.00033 0.00023 2.54303 R27 2.04465 0.00005 -0.00026 0.00031 0.00005 2.04470 R28 2.74348 -0.00025 -0.00175 -0.00022 -0.00197 2.74151 R29 2.54714 0.00014 0.00273 -0.00089 0.00184 2.54899 R30 2.05601 0.00013 -0.00014 0.00043 0.00029 2.05630 R31 2.52162 0.00000 0.00299 -0.00115 0.00185 2.52347 R32 2.79116 0.00005 -0.00007 0.00003 -0.00004 2.79113 R33 2.05028 0.00009 -0.00030 0.00047 0.00017 2.05045 R34 2.58391 -0.00007 0.00021 -0.00015 0.00006 2.58397 R35 2.04076 0.00011 -0.00033 0.00049 0.00016 2.04091 R36 2.78927 -0.00008 0.00031 -0.00033 -0.00001 2.78926 R37 2.64674 -0.00012 0.00029 -0.00047 -0.00018 2.64656 R38 2.64530 -0.00001 -0.00026 -0.00011 -0.00036 2.64493 R39 2.61845 -0.00009 0.00030 -0.00017 0.00013 2.61857 R40 2.04873 0.00014 -0.00043 0.00066 0.00022 2.04895 R41 2.64489 -0.00001 -0.00008 -0.00014 -0.00021 2.64468 R42 2.04809 0.00011 -0.00034 0.00047 0.00013 2.04822 R43 2.64381 -0.00004 -0.00001 -0.00018 -0.00018 2.64362 R44 2.71253 0.00007 0.00001 0.00030 0.00031 2.71284 R45 2.61954 -0.00007 0.00037 -0.00013 0.00023 2.61977 R46 2.04826 0.00011 -0.00039 0.00048 0.00009 2.04835 R47 2.04708 0.00006 -0.00014 0.00029 0.00016 2.04724 A1 1.55397 0.00002 -0.00016 -0.00007 -0.00023 1.55374 A2 1.86574 -0.00010 -0.00075 0.00050 -0.00025 1.86549 A3 1.79253 0.00048 -0.00237 0.00263 0.00027 1.79280 A4 1.79298 0.00006 -0.00136 0.00137 0.00001 1.79299 A5 1.91022 -0.00013 0.00106 -0.00090 0.00015 1.91037 A6 2.09673 -0.00003 0.00076 -0.00054 0.00023 2.09696 A7 2.27602 0.00016 -0.00184 0.00144 -0.00040 2.27562 A8 1.94967 0.00015 -0.00059 0.00064 0.00005 1.94972 A9 2.00171 -0.00024 0.00195 -0.00213 -0.00018 2.00153 A10 2.15821 0.00009 -0.00080 0.00075 -0.00005 2.15816 A11 2.12326 0.00014 -0.00115 0.00138 0.00023 2.12349 A12 1.92730 -0.00017 0.00072 -0.00096 -0.00024 1.92706 A13 2.21219 0.00005 -0.00021 0.00006 -0.00015 2.21204 A14 2.14369 0.00012 -0.00051 0.00090 0.00039 2.14409 A15 1.92775 -0.00031 0.00083 -0.00210 -0.00127 1.92648 A16 1.88754 0.00009 -0.00079 0.00093 0.00015 1.88769 A17 1.90505 0.00010 0.00100 -0.00080 0.00020 1.90525 A18 1.95950 0.00005 -0.00101 0.00082 -0.00019 1.95931 A19 1.87796 0.00008 0.00066 0.00001 0.00066 1.87862 A20 1.90550 -0.00000 -0.00064 0.00112 0.00048 1.90597 A21 1.97716 -0.00006 0.00228 -0.00237 -0.00010 1.97706 A22 2.00942 0.00006 0.00018 -0.00075 -0.00057 2.00885 A23 2.00455 0.00013 -0.00006 0.00166 0.00160 2.00615 A24 2.11660 -0.00010 -0.00438 0.00257 -0.00181 2.11479 A25 2.10616 -0.00004 0.00046 0.00023 0.00068 2.10684 A26 2.03443 -0.00003 0.00008 -0.00133 -0.00124 2.03319 A27 2.16884 -0.00016 -0.00096 0.00082 -0.00014 2.16870 A28 1.94364 0.00018 0.00121 0.00047 0.00167 1.94530 A29 2.07419 -0.00002 0.00006 -0.00043 -0.00036 2.07383 A30 2.09251 -0.00010 -0.00024 -0.00000 -0.00023 2.09227 A31 2.09993 -0.00018 -0.00118 -0.00002 -0.00123 2.09870 A32 2.08018 0.00015 0.00060 0.00040 0.00102 2.08120 A33 2.10295 0.00003 0.00059 -0.00040 0.00021 2.10316 A34 2.10996 0.00008 -0.00147 0.00077 -0.00068 2.10927 A35 2.07592 -0.00002 -0.00038 -0.00011 -0.00048 2.07544 A36 2.08166 -0.00005 0.00186 -0.00077 0.00107 2.08273 A37 2.02443 0.00033 0.00345 0.00047 0.00391 2.02834 A38 2.06785 -0.00017 -0.00114 -0.00027 -0.00142 2.06643 A39 2.17390 -0.00015 -0.00162 -0.00010 -0.00173 2.17216 A40 2.14303 -0.00043 -0.00648 0.00083 -0.00564 2.13738 A41 2.06680 -0.00026 -0.00205 0.00084 -0.00122 2.06558 A42 2.12093 0.00009 -0.00189 -0.00013 -0.00203 2.11890 A43 2.08870 0.00017 0.00446 -0.00073 0.00371 2.09241 A44 2.19234 0.00012 0.00045 0.00014 0.00059 2.19293 A45 2.02854 -0.00001 -0.00065 0.00090 0.00026 2.02880 A46 2.13487 0.00011 -0.00126 0.00007 -0.00120 2.13367 A47 1.93185 -0.00002 -0.00178 0.00040 -0.00138 1.93047 A48 1.94347 -0.00008 0.00120 -0.00080 0.00039 1.94386 A49 1.99210 -0.00006 0.00039 -0.00019 0.00021 1.99231 A50 2.19619 0.00013 -0.00026 0.00049 0.00023 2.19642 A51 2.09483 -0.00007 -0.00015 -0.00030 -0.00045 2.09438 A52 1.93210 -0.00007 0.00024 -0.00008 0.00016 1.93226 A53 2.10167 0.00014 -0.00122 0.00104 -0.00018 2.10149 A54 2.24934 -0.00006 0.00100 -0.00096 0.00005 2.24939 A55 1.99693 -0.00004 0.00010 -0.00032 -0.00022 1.99670 A56 2.07775 -0.00002 0.00013 -0.00016 -0.00003 2.07772 A57 2.20847 0.00006 -0.00024 0.00048 0.00024 2.20871 A58 2.11861 0.00007 -0.00022 0.00045 0.00023 2.11884 A59 2.08783 -0.00005 0.00010 -0.00022 -0.00012 2.08772 A60 2.07674 -0.00001 0.00012 -0.00023 -0.00011 2.07663 A61 2.10769 0.00002 -0.00012 0.00019 0.00007 2.10776 A62 2.10240 -0.00006 0.00043 -0.00060 -0.00017 2.10223 A63 2.07303 0.00003 -0.00031 0.00041 0.00010 2.07313 A64 2.08860 0.00008 -0.00040 0.00058 0.00018 2.08877 A65 2.09923 0.00003 -0.00033 0.00049 0.00016 2.09939 A66 2.09534 -0.00011 0.00073 -0.00107 -0.00034 2.09500 A67 2.09695 -0.00017 0.00084 -0.00121 -0.00037 2.09658 A68 2.09248 0.00002 -0.00027 0.00036 0.00009 2.09257 A69 2.09375 0.00014 -0.00057 0.00085 0.00028 2.09403 A70 2.08847 0.00014 -0.00076 0.00104 0.00028 2.08875 A71 2.09524 -0.00013 0.00094 -0.00123 -0.00029 2.09495 A72 2.09948 -0.00001 -0.00017 0.00019 0.00001 2.09949 A73 2.10790 -0.00006 0.00032 -0.00036 -0.00004 2.10786 A74 2.07946 -0.00004 0.00053 -0.00067 -0.00014 2.07932 A75 2.09582 0.00010 -0.00086 0.00104 0.00018 2.09600 A76 3.13939 0.00017 -0.00019 0.00626 0.00607 3.14547 A77 3.14163 0.00000 0.00006 0.00000 0.00006 3.14169 D1 0.00388 0.00021 0.00300 0.00121 0.00420 0.00808 D2 3.13298 0.00014 0.00071 0.00167 0.00238 3.13536 D3 -0.00487 -0.00021 -0.00271 -0.00151 -0.00422 -0.00909 D4 3.12470 -0.00008 -0.00101 -0.00093 -0.00194 3.12276 D5 -0.85116 0.00002 -0.00357 0.00024 -0.00333 -0.85449 D6 1.69175 -0.00017 -0.00795 0.00037 -0.00759 1.68416 D7 2.91471 -0.00001 -0.00744 0.00084 -0.00660 2.90811 D8 -0.00895 0.00007 0.00015 0.00135 0.00151 -0.00745 D9 3.13426 -0.00001 -0.00076 0.00051 -0.00025 3.13400 D10 0.00697 -0.00001 0.00105 -0.00128 -0.00023 0.00674 D11 -3.13366 0.00003 -0.00204 0.00303 0.00098 -3.13268 D12 -0.00226 0.00010 0.00184 -0.00002 0.00183 -0.00043 D13 3.11928 0.00007 0.00054 0.00026 0.00080 3.12007 D14 0.00708 -0.00011 -0.00124 -0.00086 -0.00209 0.00499 D15 -3.13609 -0.00002 -0.00034 -0.00003 -0.00037 -3.13646 D16 -0.00318 -0.00006 -0.00190 0.00087 -0.00104 -0.00422 D17 3.13749 -0.00010 0.00105 -0.00324 -0.00219 3.13530 D18 -3.12200 -0.00003 -0.00046 0.00059 0.00012 -3.12187 D19 0.01868 -0.00007 0.00249 -0.00352 -0.00103 0.01765 D20 -0.83185 -0.00003 0.00565 -0.00095 0.00470 -0.82716 D21 -2.98250 0.00006 0.00689 -0.00125 0.00564 -2.97686 D22 1.22949 -0.00005 0.00755 -0.00267 0.00488 1.23437 D23 2.28490 -0.00006 0.00407 -0.00064 0.00343 2.28834 D24 0.13425 0.00002 0.00532 -0.00094 0.00438 0.13863 D25 -1.93693 -0.00008 0.00597 -0.00236 0.00361 -1.93332 D26 -0.00172 -0.00015 -0.00239 -0.00054 -0.00293 -0.00465 D27 -3.13162 -0.00008 -0.00025 -0.00098 -0.00123 -3.13285 D28 -0.00221 -0.00002 0.00022 -0.00068 -0.00046 -0.00267 D29 -3.13533 0.00002 0.00155 -0.00050 0.00105 -3.13428 D30 1.16741 -0.00005 -0.00037 0.00007 -0.00029 1.16712 D31 -1.33451 0.00009 0.00238 0.00136 0.00373 -1.33078 D32 -2.63869 0.00005 0.00360 -0.00008 0.00353 -2.63516 D33 -3.00752 -0.00012 -0.00147 0.00036 -0.00112 -3.00864 D34 0.77375 0.00002 0.00127 0.00164 0.00291 0.77665 D35 -0.53043 -0.00002 0.00250 0.00020 0.00271 -0.52772 D36 -0.91046 -0.00004 -0.00244 0.00224 -0.00021 -0.91067 D37 2.87081 0.00010 0.00030 0.00352 0.00382 2.87462 D38 1.56663 0.00006 0.00153 0.00208 0.00362 1.57025 D39 -0.03294 0.00016 0.00044 0.00202 0.00245 -0.03049 D40 -2.58898 0.00013 -0.00063 0.00201 0.00138 -2.58760 D41 2.45807 -0.00002 -0.00169 0.00019 -0.00150 2.45657 D42 -0.09798 -0.00005 -0.00277 0.00019 -0.00256 -0.10054 D43 0.07671 -0.00000 -0.00146 0.00131 -0.00016 0.07656 D44 2.66753 0.00003 0.00101 0.00160 0.00261 2.67014 D45 -2.39070 -0.00003 -0.00633 0.00289 -0.00344 -2.39413 D46 0.20012 -0.00000 -0.00386 0.00319 -0.00067 0.19945 D47 -2.92476 0.00009 0.00329 0.00127 0.00457 -2.92019 D48 0.23339 0.00010 0.00246 0.00254 0.00500 0.23839 D49 -0.29575 0.00002 0.00356 0.00149 0.00505 -0.29069 D50 2.86240 0.00003 0.00273 0.00276 0.00548 2.86788 D51 2.24759 0.00007 0.00508 0.00157 0.00666 2.25425 D52 -0.87745 0.00008 0.00425 0.00284 0.00708 -0.87036 D53 0.10075 -0.00002 -0.00564 -0.00218 -0.00782 0.09292 D54 3.11966 -0.00000 -0.00138 -0.00235 -0.00372 3.11594 D55 -2.48132 0.00000 -0.00638 -0.00165 -0.00803 -2.48936 D56 0.53759 0.00002 -0.00212 -0.00182 -0.00393 0.53366 D57 1.26560 -0.00008 -0.00805 -0.00157 -0.00962 1.25599 D58 -1.99867 -0.00006 -0.00378 -0.00174 -0.00552 -2.00418 D59 -0.21214 -0.00006 -0.00198 -0.00132 -0.00329 -0.21543 D60 -2.55754 -0.00004 -0.00027 -0.00056 -0.00083 -2.55837 D61 2.27970 0.00009 0.00018 -0.00109 -0.00091 2.27879 D62 -0.06570 0.00011 0.00189 -0.00033 0.00155 -0.06415 D63 3.13490 0.00001 0.00065 -0.00053 0.00010 3.13499 D64 -0.19784 0.00004 0.00068 -0.00121 -0.00054 -0.19838 D65 -0.02347 0.00000 0.00149 -0.00181 -0.00033 -0.02380 D66 2.92698 0.00003 0.00152 -0.00249 -0.00097 2.92602 D67 -2.82953 0.00006 -0.00491 0.00068 -0.00425 -2.83378 D68 0.50010 -0.00003 -0.00839 0.00014 -0.00826 0.49183 D69 0.49946 0.00002 -0.00481 0.00124 -0.00360 0.49586 D70 -2.45411 -0.00007 -0.00829 0.00070 -0.00761 -2.46172 D71 -0.26153 -0.00005 0.00589 -0.00155 0.00432 -0.25721 D72 2.67922 0.00005 0.00973 -0.00099 0.00870 2.68791 D73 2.74724 0.00003 0.00231 0.00177 0.00407 2.75131 D74 -0.26777 0.00004 -0.00211 0.00188 -0.00023 -0.26800 D75 -0.08488 0.00010 0.00848 0.00060 0.00909 -0.07579 D76 3.04356 0.00003 0.00608 0.00109 0.00718 3.05073 D77 1.24421 0.00007 0.00949 0.00016 0.00965 1.25386 D78 -1.91054 -0.00001 0.00709 0.00065 0.00774 -1.90281 D79 -2.69816 0.00006 0.00660 -0.00012 0.00647 -2.69169 D80 0.43027 -0.00001 0.00419 0.00037 0.00456 0.43483 D81 0.00509 0.00018 0.00203 0.00157 0.00361 0.00870 D82 3.13747 0.00014 0.00059 0.00137 0.00197 3.13943 D83 -3.12319 0.00003 0.00017 0.00091 0.00108 -3.12211 D84 0.00918 -0.00001 -0.00127 0.00071 -0.00056 0.00862 D85 -2.95681 -0.00003 0.00038 -0.00021 0.00016 -2.95664 D86 0.18497 -0.00001 0.00009 0.00029 0.00037 0.18534 D87 0.19439 0.00002 0.00188 -0.00000 0.00188 0.19626 D88 -2.94702 0.00003 0.00159 0.00049 0.00208 -2.94494 D89 -3.13290 0.00001 -0.00036 0.00059 0.00023 -3.13266 D90 0.02069 0.00001 -0.00057 0.00092 0.00036 0.02105 D91 0.00851 -0.00000 -0.00007 0.00010 0.00003 0.00854 D92 -3.12108 0.00000 -0.00028 0.00043 0.00015 -3.12093 D93 3.13488 -0.00001 0.00033 -0.00063 -0.00030 3.13458 D94 -0.00536 -0.00002 0.00067 -0.00101 -0.00034 -0.00570 D95 -0.00654 -0.00000 0.00005 -0.00014 -0.00009 -0.00663 D96 3.13641 -0.00001 0.00038 -0.00052 -0.00014 3.13627 D97 -0.00475 0.00000 -0.00004 0.00009 0.00005 -0.00470 D98 -3.14019 0.00000 0.00002 0.00003 0.00005 -3.14013 D99 3.12504 -0.00000 0.00017 -0.00025 -0.00007 3.12497 D100 -0.01039 -0.00000 0.00023 -0.00030 -0.00007 -0.01046 D101 -0.00108 -0.00000 0.00017 -0.00023 -0.00007 -0.00114 D102 -3.13923 -0.00001 0.00024 -0.00030 -0.00006 -3.13929 D103 3.13437 -0.00000 0.00011 -0.00017 -0.00007 3.13430 D104 -0.00379 -0.00000 0.00018 -0.00024 -0.00006 -0.00385 D105 0.00302 0.00000 -0.00019 0.00019 0.00000 0.00302 D106 -3.14027 0.00000 -0.00011 0.00017 0.00006 -3.14021 D107 3.14117 0.00000 -0.00026 0.00026 -0.00000 3.14117 D108 -0.00212 0.00000 -0.00018 0.00024 0.00006 -0.00206 D109 0.00085 0.00000 0.00008 -0.00000 0.00008 0.00092 D110 3.14107 0.00001 -0.00026 0.00038 0.00012 3.14119 D111 -3.13905 0.00000 -0.00000 0.00002 0.00002 -3.13903 D112 0.00118 0.00001 -0.00034 0.00041 0.00007 0.00124 Item Value Threshold Converged? Maximum Force 0.000602 0.000002 NO RMS Force 0.000129 0.000001 NO Maximum Displacement 0.047758 0.000006 NO RMS Displacement 0.009687 0.000004 NO Predicted change in Energy=-1.688898D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.690109 5.259430 7.289343 2 9 0 -1.113488 8.022045 3.916972 3 9 0 3.892019 9.707306 3.964323 4 8 0 3.119038 5.638723 4.845688 5 1 0 3.298055 5.418628 3.910340 6 7 0 5.273375 7.444672 0.933012 7 7 0 4.384600 6.034474 2.448621 8 7 0 4.978466 7.081169 3.069415 9 7 0 2.055490 7.511341 8.465077 10 7 0 -0.497794 9.401164 15.388829 11 6 0 4.585962 6.301607 1.170544 12 6 0 5.497345 7.908527 2.151726 13 6 0 4.954442 7.179169 4.519214 14 6 0 3.552094 6.930633 5.042414 15 6 0 2.438853 8.029033 4.933310 16 6 0 1.075704 7.557189 4.595389 17 6 0 0.124176 8.437139 4.233129 18 6 0 0.363318 9.856670 4.413142 19 6 0 1.650939 10.255213 4.361837 20 6 0 2.670716 9.397243 4.446305 21 6 0 3.095914 7.553856 6.293756 22 6 0 2.315743 6.884395 7.354267 23 6 0 1.037269 5.479416 8.859331 24 6 0 1.330611 6.727575 9.334484 25 6 0 0.938145 7.284280 10.643937 26 6 0 0.396882 6.473060 11.649099 27 6 0 0.023148 7.011477 12.869986 28 6 0 0.193172 8.380644 13.104687 29 6 0 0.739131 9.200762 12.111520 30 6 0 1.107241 8.651123 10.893206 31 6 0 -0.189786 8.942875 14.368848 32 1 0 4.223324 5.648133 0.390650 33 1 0 6.016934 8.818614 2.410935 34 1 0 0.851203 6.500625 4.658781 35 1 0 -0.461882 10.482166 4.747600 36 1 0 3.732762 8.331530 6.702396 37 1 0 0.473750 4.688984 9.332694 38 1 0 0.273262 5.407916 11.488480 39 1 0 -0.393714 6.376222 13.642934 40 1 0 0.871336 10.260781 12.295383 41 1 0 1.530334 9.280064 10.119205 42 1 0 5.330236 8.159660 4.798573 43 1 0 5.606568 6.410462 4.941619 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.183154 0.000000 3 F 5.973924 5.281803 0.000000 4 O 2.856073 4.945403 4.234109 0.000000 5 H 3.745463 5.122454 4.329949 0.977427 0.000000 6 N 7.616956 7.073145 4.026971 4.817847 4.107459 7 N 5.594065 6.027890 4.003708 2.739379 1.922620 8 N 5.651532 6.222178 2.979567 2.948435 2.508980 9 N 2.566507 5.566732 5.334032 4.211628 5.164208 10 N 9.356418 11.570850 12.242693 11.764152 12.728895 11 C 6.849219 6.556409 4.459321 4.012227 3.153544 12 C 6.921551 6.843398 3.016320 4.250387 3.758882 13 C 4.692002 6.155722 2.797879 2.418319 2.492759 14 C 3.362826 4.921937 2.997957 1.376689 1.905856 15 C 3.712440 3.694877 2.422236 2.486748 2.932390 16 C 3.593686 2.338568 3.599011 2.813961 3.159364 17 C 4.678721 1.343156 3.985251 4.144341 4.391937 18 C 5.582788 2.406863 3.560264 5.056893 5.344315 19 C 5.790481 3.581481 2.341081 4.868409 5.129268 20 C 5.115266 4.060980 1.349084 3.806175 4.063272 21 C 2.869124 4.856683 3.270686 2.401077 3.206357 22 C 1.742453 4.986869 4.684570 2.913752 3.869630 23 C 1.714484 5.959667 7.070060 4.524209 5.441264 24 C 2.543087 6.082657 6.654190 4.953116 5.916546 25 C 3.989833 7.071460 7.695042 6.409668 7.375036 26 C 4.706677 8.029095 9.040581 7.375137 8.331688 27 C 6.082105 9.081280 10.077028 8.709670 9.671476 28 C 6.767645 9.287091 9.949259 9.180952 10.146420 29 C 6.300147 8.483643 8.750663 8.434714 9.386798 30 C 4.983086 7.348144 7.541879 7.049422 8.000569 31 C 8.198851 10.532942 11.202662 10.609256 11.574357 32 H 7.359364 6.822900 5.418282 4.589869 3.646507 33 H 7.428868 7.331138 2.778138 4.943434 4.604392 34 H 3.027240 2.593263 4.473437 2.433286 2.778122 35 H 6.194231 2.677075 4.491145 6.024247 6.362196 36 H 3.735605 5.598259 3.068414 3.327948 4.058268 37 H 2.445449 6.554286 8.104784 5.294598 6.157191 38 H 4.434215 8.129236 9.391119 7.230381 8.159516 39 H 6.779209 9.890458 11.096808 9.501309 10.453207 40 H 7.123507 8.896586 8.879045 9.050611 9.982202 41 H 4.919263 6.858579 6.606260 6.602525 7.522336 42 H 5.278806 6.505208 2.271486 3.353616 3.525900 43 H 4.709069 6.986147 3.842391 2.606260 2.715972 6 7 8 9 10 6 N 0.000000 7 N 2.252920 0.000000 8 N 2.187081 1.354117 0.000000 9 N 8.190923 6.618432 6.151586 0.000000 10 N 15.687731 14.234513 13.679904 7.617679 0.000000 11 C 1.354827 1.321131 2.089854 7.815175 15.414651 12 C 1.323097 2.199641 1.340115 7.201564 14.607894 13 C 3.610132 2.433599 1.453306 4.907555 12.361743 14 C 4.484888 2.867740 2.439246 3.780433 11.382154 15 C 4.937446 3.733347 3.289709 3.590035 10.946439 16 C 5.571903 4.228010 4.217433 3.992063 11.062300 17 C 6.195967 5.206581 5.172719 4.743044 11.214537 18 C 6.483648 5.885510 5.550549 4.978171 11.018834 19 C 5.725209 5.380328 4.776750 4.952683 11.266810 20 C 4.788485 4.270404 3.547638 4.481702 11.392028 21 C 5.787126 4.330623 3.763483 2.408096 9.952269 22 C 7.091827 5.391465 5.048640 1.301804 8.877179 23 C 9.199638 7.253269 7.184829 2.306713 7.769870 24 C 9.308294 7.564546 7.258303 1.376810 6.866312 25 C 10.635882 8.977933 8.587131 2.459155 5.390466 26 C 11.813497 10.037084 9.745341 3.737245 4.833200 27 C 13.047754 11.339385 10.982314 4.876833 3.510920 28 C 13.222487 11.688641 11.193496 5.074435 2.595420 29 C 12.190252 10.802150 10.209030 4.228887 3.508690 30 C 10.863593 9.428624 8.869207 2.845011 4.832114 31 C 14.581235 13.094870 12.563994 6.476501 1.159854 32 H 2.150422 2.100122 3.130433 8.565479 16.165382 33 H 2.150547 3.227595 2.128550 7.352186 14.532955 34 H 5.859025 4.193685 4.460651 4.118221 11.196734 35 H 7.527989 6.968189 6.631777 5.383549 10.696056 36 H 6.037035 4.878110 4.039026 2.567684 9.720898 37 H 10.059069 8.030912 8.077356 3.349680 7.734683 38 H 11.856113 9.950615 9.788738 4.091662 5.635005 39 H 13.957063 12.176278 11.880934 5.839289 3.494175 40 H 12.506474 11.276676 10.587584 4.861367 3.490397 41 H 10.087872 8.804462 8.150110 2.477965 5.647735 42 H 3.931539 3.306496 2.068060 4.958582 12.151576 43 H 4.153256 2.801717 2.085548 5.122191 12.464017 11 12 13 14 15 11 C 0.000000 12 C 2.091776 0.000000 13 C 3.481305 2.536081 0.000000 14 C 4.056592 3.618889 1.517263 0.000000 15 C 4.663956 4.135953 2.687366 1.567704 0.000000 16 C 5.062407 5.064172 3.897860 2.593244 1.481554 17 C 5.817857 5.786417 4.999581 3.830813 2.452455 18 C 6.401847 5.938645 5.315890 4.373325 2.814014 19 C 5.867684 5.018602 4.516630 3.889783 2.429664 20 C 4.897116 3.933345 3.184427 2.686324 1.470691 21 C 5.480481 4.800945 2.596828 1.470498 1.583772 22 C 6.613015 6.183678 3.884218 2.622092 2.680743 23 C 8.508035 8.413371 6.088515 4.795751 4.886575 24 C 8.799357 8.387391 6.043419 4.837157 4.721475 25 C 10.198892 9.658863 7.324884 6.191515 5.951306 26 C 11.286182 10.875449 8.491478 7.335736 7.189751 27 C 12.577763 12.068663 9.699545 8.586669 8.358342 28 C 12.885758 12.178854 9.890580 8.853538 8.481633 29 C 11.954420 11.113414 8.916210 7.939679 7.469183 30 C 10.590179 9.810094 7.589162 6.570324 6.138448 31 C 14.282132 13.515599 11.251179 10.248568 9.837389 32 H 1.080170 3.135904 4.463591 4.871782 5.430358 33 H 3.149854 1.079547 2.874285 4.069962 4.448424 34 H 5.114277 5.463895 4.161306 2.761683 2.220817 35 H 7.466802 6.991035 6.348112 5.367710 3.803500 36 H 5.953984 4.899110 2.754400 2.179608 2.212548 37 H 9.280707 9.336395 7.031871 5.736523 5.862775 38 H 11.218640 10.987224 8.580295 7.390614 7.384463 39 H 13.429939 13.003862 10.606120 9.478699 9.306598 40 H 12.378835 11.394159 9.307895 8.419140 7.850983 41 H 9.913960 9.005500 6.891892 5.948206 5.411469 42 H 4.143537 2.663981 1.086566 2.175259 2.897467 43 H 3.908260 3.168538 1.092979 2.121697 3.557283 16 17 18 19 20 16 C 0.000000 17 C 1.345715 0.000000 18 C 2.414191 1.450745 0.000000 19 C 2.768533 2.377597 1.348865 0.000000 20 C 2.439689 2.729855 2.352925 1.335362 0.000000 21 C 2.639263 3.722580 4.038160 3.621821 2.644228 22 C 3.098670 4.117704 4.614824 4.556206 3.859618 23 C 4.743397 5.566292 6.275600 6.588799 6.123096 24 C 4.817910 5.513794 5.911556 6.105248 5.728638 25 C 6.056264 6.564304 6.765384 6.985649 6.773260 26 C 7.168748 7.676496 7.988054 8.305511 8.099469 27 C 8.359105 8.754315 8.929112 9.249871 9.146578 28 C 8.594480 8.872006 8.817627 9.059608 9.063071 29 C 7.701093 7.939165 7.735404 7.874061 7.907284 30 C 6.392197 6.735639 6.633098 6.747406 6.675603 31 C 9.951989 10.153184 10.012843 10.259179 10.336623 32 H 5.588546 6.272656 6.985118 6.603990 5.737138 33 H 5.547863 6.179847 6.086852 4.993170 3.959131 34 H 1.082011 2.111832 3.400207 3.850284 3.427268 35 H 3.307994 2.188671 1.088146 2.159707 3.328814 36 H 3.478367 4.373823 4.349699 3.675970 2.711758 37 H 5.570548 6.338488 7.135766 7.555005 7.132401 38 H 7.264847 7.863749 8.358225 8.728306 8.441253 39 H 9.241858 9.646763 9.893214 10.264791 10.153585 40 H 8.163399 8.299631 7.908926 7.971760 8.098858 41 H 5.804096 6.110131 5.852654 5.840612 5.787573 42 H 4.301778 5.244024 5.262953 4.256678 2.954446 43 H 4.686533 5.887784 6.296611 5.546644 4.217277 21 22 23 24 25 21 C 0.000000 22 C 1.477000 0.000000 23 C 3.888893 2.423567 0.000000 24 C 3.611795 2.217281 1.367377 0.000000 25 C 4.863406 3.588818 2.540114 1.476014 0.000000 26 C 6.093652 4.721949 3.029889 2.508798 1.400498 27 C 7.278933 5.974554 4.411463 3.780190 2.422176 28 C 7.449716 6.309627 5.210822 4.270928 2.795047 29 C 6.489461 5.521116 4.951165 3.765425 2.422046 30 C 5.129694 4.135927 3.768457 2.485868 1.399638 31 C 8.827928 7.727830 6.622385 5.706486 4.230618 32 H 6.304720 7.325242 9.049750 9.461773 10.890329 33 H 5.020784 6.471209 8.805062 8.617981 9.794416 34 H 2.970044 3.091569 4.326905 4.705692 6.036867 35 H 4.860402 5.239644 6.646901 6.192696 6.852251 36 H 1.085053 2.127694 4.478013 3.907799 4.943922 37 H 4.931367 3.482375 1.080005 2.211350 2.944586 38 H 6.289482 4.841843 2.738840 2.738465 2.162422 39 H 8.220387 6.866348 5.072952 4.653976 3.404762 40 H 6.949513 6.156373 5.890284 4.632645 3.404599 41 H 4.479386 3.741789 4.034268 2.677849 2.146901 42 H 2.755860 4.152715 6.488684 6.214689 7.363765 43 H 3.072296 4.107920 6.090468 6.138536 7.421196 26 27 28 29 30 26 C 0.000000 27 C 1.385690 0.000000 28 C 2.408134 1.399504 0.000000 29 C 2.787710 2.425051 1.398944 0.000000 30 C 2.412455 2.787715 2.408179 1.386325 0.000000 31 C 3.720376 2.454022 1.435571 2.454572 3.721221 32 H 11.919515 13.237599 13.614532 12.733404 11.359208 33 H 11.064822 12.189461 12.184594 11.050004 9.802146 34 H 7.005120 8.268648 8.677603 7.927586 6.599868 35 H 8.027521 8.846135 8.642129 7.570452 6.601768 36 H 6.249150 7.317305 7.315766 6.243077 4.955642 37 H 2.924819 4.255520 5.285358 5.305511 4.305235 38 H 1.084257 2.131320 3.384620 3.871808 3.401215 39 H 2.147045 1.083869 2.156816 3.406846 3.871569 40 H 3.871644 3.406988 2.156338 1.083939 2.147732 41 H 3.391837 3.871032 3.392647 2.145136 1.083352 42 H 8.608850 9.727858 9.768817 8.697202 7.431001 43 H 8.493234 9.715698 9.991103 9.104130 7.790115 31 32 33 34 35 31 C 0.000000 32 H 15.024010 0.000000 33 H 13.473325 4.165398 0.000000 34 H 10.066461 5.505895 6.091852 0.000000 35 H 9.747403 8.018856 7.085370 4.193418 0.000000 36 H 8.633343 6.876002 4.885829 3.978939 5.103087 37 H 6.625611 9.743686 9.782202 5.026925 7.447110 38 H 4.583325 11.782298 11.270513 6.940664 8.469234 39 H 2.675116 14.052409 13.161288 9.070849 9.797469 40 H 2.676212 13.199811 11.236518 8.512161 7.667823 41 H 4.596952 10.727903 8.930842 6.164636 5.853898 42 H 11.075840 5.192572 2.570329 4.778459 6.240614 43 H 11.352686 4.817243 3.517380 4.764621 7.310438 36 37 38 39 40 36 H 0.000000 37 H 5.550475 0.000000 38 H 6.589558 2.281332 0.000000 39 H 8.307955 4.709293 2.454414 0.000000 40 H 6.572007 6.323016 4.955713 4.301866 0.000000 41 H 4.174326 4.776294 4.295192 4.954889 2.476254 42 H 2.491185 7.495952 8.826095 10.684895 8.972105 43 H 3.209670 6.970713 8.503566 10.569647 9.556423 41 42 43 41 H 0.000000 42 H 6.633528 0.000000 43 H 7.187329 1.776658 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3247648 0.0642703 0.0619121 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2862.9795972801 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2862.9454732554 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ 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-94797.chk" B after Tr= 0.011649 -0.005537 0.004494 Rot= 1.000000 0.000105 0.000070 -0.000280 Ang= 0.04 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36540300. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 1648. Iteration 1 A*A^-1 deviation from orthogonality is 3.00D-15 for 2249 2166. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 1648. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2786 1407. Error on total polarization charges = 0.00837 SCF Done: E(RwB97XD) = -1754.31090955 A.U. after 11 cycles NFock= 11 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 0.000048732 0.000098408 -0.000058211 2 9 0.000479004 0.000211945 0.000075410 3 9 0.000635255 0.000081226 -0.000138204 4 8 -0.000055636 0.000101909 0.000494636 5 1 0.000090851 -0.000031957 -0.000389431 6 7 -0.000032067 -0.000135979 0.000744732 7 7 0.000058109 -0.000144213 -0.000325369 8 7 -0.000045372 0.000294005 0.000652039 9 7 0.000042366 -0.000147822 -0.000296481 10 7 -0.000007556 -0.000205399 -0.000084007 11 6 -0.000080651 0.000011070 -0.000303609 12 6 0.000137197 0.000101436 -0.000747188 13 6 0.000200052 -0.000131519 -0.000187241 14 6 -0.000250396 0.000090966 0.000052668 15 6 -0.000190075 0.000048932 -0.000017508 16 6 0.000419342 -0.000150194 0.000084754 17 6 -0.000837959 -0.000010943 -0.000215103 18 6 0.000239649 -0.000240193 0.000099250 19 6 0.000131986 -0.000074238 -0.000208832 20 6 -0.000767593 0.000070705 0.000257860 21 6 0.000097031 -0.000095509 -0.000092957 22 6 0.000002177 0.000236084 0.000162096 23 6 0.000010648 -0.000100103 0.000041189 24 6 -0.000133076 -0.000040071 0.000077091 25 6 -0.000007107 -0.000231449 -0.000001828 26 6 -0.000048449 0.000111545 0.000147193 27 6 0.000102638 -0.000125107 -0.000322231 28 6 -0.000096487 0.000001781 0.000261877 29 6 0.000058339 -0.000244690 -0.000254813 30 6 -0.000026215 0.000341399 0.000169070 31 6 0.000064426 0.000337187 -0.000022842 32 1 -0.000001990 -0.000023727 -0.000024643 33 1 -0.000038837 0.000069930 0.000008040 34 1 -0.000055162 -0.000004435 0.000100897 35 1 -0.000089537 0.000020371 0.000028650 36 1 0.000032435 -0.000004477 0.000034041 37 1 -0.000053071 0.000024777 0.000113856 38 1 0.000015750 -0.000067738 -0.000033433 39 1 -0.000024242 -0.000017401 0.000059832 40 1 -0.000005635 0.000075599 0.000045057 41 1 0.000014325 -0.000029499 -0.000012107 42 1 0.000029122 0.000002414 -0.000005110 43 1 -0.000062319 -0.000075026 0.000030913 ------------------------------------------------------------------- Cartesian Forces: Max 0.000837959 RMS 0.000218100 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000643900 RMS 0.000105832 Search for a local minimum. Step number 6 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 DE= -1.28D-05 DEPred=-1.69D-05 R= 7.57D-01 TightC=F SS= 1.41D+00 RLast= 4.14D-02 DXNew= 3.0294D-01 1.2433D-01 Trust test= 7.57D-01 RLast= 4.14D-02 DXMaxT set to 1.80D-01 ITU= 1 1 1 -1 1 0 Eigenvalues --- 0.00363 0.00971 0.01089 0.01095 0.01129 Eigenvalues --- 0.01446 0.01572 0.01587 0.01612 0.01650 Eigenvalues --- 0.01787 0.01798 0.01837 0.01960 0.02009 Eigenvalues --- 0.02098 0.02105 0.02141 0.02153 0.02158 Eigenvalues --- 0.02187 0.02188 0.02213 0.02213 0.02217 Eigenvalues --- 0.02229 0.02275 0.02384 0.02428 0.02465 Eigenvalues --- 0.02509 0.02553 0.02567 0.02587 0.02748 Eigenvalues --- 0.02961 0.04291 0.04645 0.05023 0.05572 Eigenvalues --- 0.06551 0.09166 0.09209 0.10942 0.12389 Eigenvalues --- 0.12804 0.15786 0.15950 0.15991 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16003 0.16054 Eigenvalues --- 0.16255 0.17471 0.17890 0.20419 0.20850 Eigenvalues --- 0.21998 0.22733 0.22945 0.23182 0.23455 Eigenvalues --- 0.23763 0.24046 0.24271 0.24502 0.24609 Eigenvalues --- 0.24883 0.24991 0.24999 0.24999 0.25485 Eigenvalues --- 0.27442 0.29836 0.30509 0.30672 0.31666 Eigenvalues --- 0.32330 0.33298 0.33697 0.34381 0.34951 Eigenvalues --- 0.34988 0.35089 0.35177 0.35302 0.35354 Eigenvalues --- 0.35386 0.35426 0.35444 0.35548 0.35688 Eigenvalues --- 0.35881 0.35915 0.36031 0.36848 0.40225 Eigenvalues --- 0.41404 0.41932 0.42543 0.45768 0.46110 Eigenvalues --- 0.46778 0.47911 0.48035 0.48900 0.49006 Eigenvalues --- 0.49824 0.51078 0.52003 0.52671 0.54233 Eigenvalues --- 0.55086 0.56473 0.57858 0.58267 0.61330 Eigenvalues --- 0.62257 0.65146 1.28245 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 6 5 4 3 2 1 RFO step: Lambda=-1.63352875D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.77109 0.48922 0.12952 -0.08672 -0.38605 RFO-DIIS coefs: 0.08294 Iteration 1 RMS(Cart)= 0.00317243 RMS(Int)= 0.00000552 Iteration 2 RMS(Cart)= 0.00000484 RMS(Int)= 0.00000443 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000443 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29276 0.00001 -0.00016 0.00003 -0.00013 3.29263 R2 3.23991 0.00009 -0.00012 0.00031 0.00019 3.24009 R3 2.53820 -0.00053 0.00061 -0.00094 -0.00033 2.53787 R4 2.54940 0.00064 -0.00052 0.00109 0.00057 2.54997 R5 1.84707 0.00040 -0.00002 0.00063 0.00060 1.84767 R6 2.60156 -0.00009 -0.00033 -0.00002 -0.00035 2.60121 R7 2.56025 -0.00016 -0.00010 -0.00019 -0.00029 2.55996 R8 2.50029 -0.00040 -0.00001 -0.00043 -0.00043 2.49986 R9 2.55891 0.00040 -0.00098 0.00120 0.00021 2.55912 R10 2.49658 -0.00001 0.00017 -0.00010 0.00007 2.49664 R11 2.53245 0.00032 -0.00010 0.00043 0.00033 2.53278 R12 2.74635 -0.00001 0.00041 -0.00063 -0.00022 2.74613 R13 2.46005 -0.00026 0.00021 -0.00042 -0.00021 2.45984 R14 2.60179 0.00013 -0.00048 0.00035 -0.00013 2.60166 R15 2.19181 -0.00015 0.00003 -0.00014 -0.00010 2.19170 R16 2.04123 0.00003 -0.00015 0.00024 0.00010 2.04132 R17 2.04005 0.00004 -0.00005 0.00018 0.00013 2.04017 R18 2.86721 0.00019 -0.00002 0.00012 0.00010 2.86732 R19 2.05331 0.00001 0.00012 -0.00004 0.00009 2.05340 R20 2.06543 0.00003 0.00009 0.00014 0.00023 2.06566 R21 2.96253 -0.00008 0.00143 -0.00077 0.00066 2.96319 R22 2.77884 -0.00003 -0.00038 0.00013 -0.00025 2.77859 R23 2.79973 -0.00012 -0.00060 0.00011 -0.00049 2.79924 R24 2.77920 -0.00002 -0.00126 0.00084 -0.00042 2.77879 R25 2.99290 -0.00001 0.00086 -0.00007 0.00080 2.99370 R26 2.54303 0.00024 -0.00008 0.00032 0.00024 2.54327 R27 2.04470 0.00002 -0.00009 0.00015 0.00005 2.04476 R28 2.74151 -0.00010 -0.00062 -0.00006 -0.00068 2.74083 R29 2.54899 0.00002 0.00099 -0.00054 0.00045 2.54944 R30 2.05630 0.00009 -0.00001 0.00023 0.00021 2.05651 R31 2.52347 -0.00022 0.00112 -0.00081 0.00031 2.52378 R32 2.79113 0.00000 -0.00009 0.00007 -0.00002 2.79111 R33 2.05045 0.00003 0.00001 0.00012 0.00013 2.05059 R34 2.58397 -0.00006 0.00016 -0.00017 -0.00000 2.58397 R35 2.04091 0.00006 -0.00009 0.00023 0.00014 2.04106 R36 2.78926 -0.00007 0.00016 -0.00024 -0.00009 2.78918 R37 2.64656 -0.00005 -0.00001 -0.00014 -0.00015 2.64641 R38 2.64493 0.00018 -0.00039 0.00035 -0.00004 2.64490 R39 2.61857 -0.00017 0.00031 -0.00037 -0.00006 2.61852 R40 2.04895 0.00007 -0.00004 0.00025 0.00020 2.04915 R41 2.64468 0.00012 -0.00025 0.00022 -0.00003 2.64465 R42 2.04822 0.00006 -0.00005 0.00020 0.00015 2.04836 R43 2.64362 0.00003 -0.00013 0.00006 -0.00007 2.64355 R44 2.71284 -0.00006 0.00021 -0.00010 0.00010 2.71294 R45 2.61977 -0.00020 0.00037 -0.00041 -0.00004 2.61973 R46 2.04835 0.00008 -0.00010 0.00025 0.00015 2.04850 R47 2.04724 -0.00000 0.00007 0.00002 0.00009 2.04733 A1 1.55374 0.00008 -0.00064 0.00056 -0.00008 1.55365 A2 1.86549 -0.00011 -0.00024 -0.00014 -0.00038 1.86511 A3 1.79280 0.00040 -0.00212 0.00248 0.00036 1.79316 A4 1.79299 0.00012 -0.00134 0.00141 0.00007 1.79307 A5 1.91037 -0.00025 0.00033 -0.00054 -0.00021 1.91016 A6 2.09696 0.00015 0.00040 -0.00038 0.00002 2.09698 A7 2.27562 0.00010 -0.00074 0.00094 0.00020 2.27582 A8 1.94972 0.00009 -0.00033 0.00046 0.00013 1.94985 A9 2.00153 -0.00020 0.00206 -0.00222 -0.00016 2.00137 A10 2.15816 0.00010 -0.00110 0.00109 -0.00001 2.15815 A11 2.12349 0.00010 -0.00096 0.00113 0.00017 2.12367 A12 1.92706 -0.00006 0.00107 -0.00113 -0.00007 1.92699 A13 2.21204 0.00003 -0.00075 0.00059 -0.00015 2.21188 A14 2.14409 0.00003 -0.00032 0.00054 0.00022 2.14430 A15 1.92648 0.00017 0.00136 -0.00146 -0.00010 1.92638 A16 1.88769 -0.00011 -0.00097 0.00092 -0.00005 1.88764 A17 1.90525 0.00002 0.00028 -0.00030 -0.00002 1.90523 A18 1.95931 -0.00004 -0.00099 0.00088 -0.00011 1.95920 A19 1.87862 -0.00009 0.00052 -0.00053 -0.00002 1.87860 A20 1.90597 0.00004 -0.00016 0.00046 0.00030 1.90627 A21 1.97706 0.00001 0.00101 -0.00134 -0.00034 1.97672 A22 2.00885 -0.00004 0.00142 -0.00137 0.00005 2.00890 A23 2.00615 -0.00004 -0.00082 0.00116 0.00034 2.00650 A24 2.11479 0.00003 -0.00249 0.00207 -0.00042 2.11437 A25 2.10684 0.00002 0.00024 0.00019 0.00044 2.10728 A26 2.03319 -0.00005 0.00025 -0.00094 -0.00068 2.03251 A27 2.16870 -0.00004 -0.00085 0.00054 -0.00031 2.16840 A28 1.94530 0.00009 0.00062 0.00020 0.00081 1.94612 A29 2.07383 -0.00007 0.00036 -0.00044 -0.00007 2.07376 A30 2.09227 0.00001 -0.00045 0.00039 -0.00006 2.09222 A31 2.09870 -0.00004 -0.00063 0.00029 -0.00037 2.09833 A32 2.08120 0.00004 0.00046 -0.00006 0.00041 2.08161 A33 2.10316 -0.00000 0.00018 -0.00024 -0.00005 2.10312 A34 2.10927 0.00014 -0.00080 0.00080 0.00001 2.10928 A35 2.07544 0.00001 -0.00020 0.00003 -0.00016 2.07528 A36 2.08273 -0.00014 0.00089 -0.00077 0.00010 2.08283 A37 2.02834 0.00015 0.00151 -0.00005 0.00146 2.02980 A38 2.06643 -0.00010 -0.00060 -0.00005 -0.00065 2.06578 A39 2.17216 -0.00004 -0.00095 0.00035 -0.00060 2.17156 A40 2.13738 -0.00006 -0.00257 0.00093 -0.00165 2.13573 A41 2.06558 -0.00014 -0.00118 0.00056 -0.00061 2.06497 A42 2.11890 0.00011 -0.00050 0.00007 -0.00042 2.11848 A43 2.09241 0.00002 0.00180 -0.00063 0.00116 2.09357 A44 2.19293 -0.00000 0.00023 -0.00013 0.00010 2.19304 A45 2.02880 0.00001 0.00005 0.00018 0.00023 2.02903 A46 2.13367 -0.00003 -0.00006 -0.00028 -0.00035 2.13332 A47 1.93047 0.00004 -0.00120 0.00087 -0.00033 1.93013 A48 1.94386 0.00000 0.00025 -0.00018 0.00006 1.94392 A49 1.99231 -0.00006 0.00064 -0.00059 0.00005 1.99236 A50 2.19642 -0.00005 -0.00017 0.00018 0.00001 2.19643 A51 2.09438 0.00011 -0.00047 0.00040 -0.00007 2.09431 A52 1.93226 -0.00012 0.00059 -0.00059 0.00000 1.93226 A53 2.10149 0.00018 -0.00078 0.00106 0.00028 2.10177 A54 2.24939 -0.00005 0.00019 -0.00047 -0.00028 2.24911 A55 1.99670 0.00002 -0.00026 0.00015 -0.00011 1.99660 A56 2.07772 0.00001 -0.00011 0.00006 -0.00006 2.07767 A57 2.20871 -0.00003 0.00037 -0.00020 0.00016 2.20887 A58 2.11884 -0.00002 0.00028 -0.00014 0.00015 2.11899 A59 2.08772 -0.00001 -0.00009 0.00000 -0.00009 2.08762 A60 2.07663 0.00003 -0.00019 0.00014 -0.00006 2.07657 A61 2.10776 -0.00002 0.00009 -0.00006 0.00003 2.10779 A62 2.10223 -0.00002 -0.00001 -0.00017 -0.00018 2.10205 A63 2.07313 0.00004 -0.00008 0.00023 0.00015 2.07328 A64 2.08877 0.00004 0.00003 0.00016 0.00019 2.08896 A65 2.09939 0.00001 0.00004 0.00010 0.00015 2.09954 A66 2.09500 -0.00005 -0.00007 -0.00027 -0.00034 2.09466 A67 2.09658 -0.00006 -0.00007 -0.00029 -0.00037 2.09621 A68 2.09257 0.00009 0.00009 0.00014 0.00023 2.09280 A69 2.09403 -0.00003 -0.00002 0.00016 0.00014 2.09417 A70 2.08875 0.00006 -0.00002 0.00032 0.00030 2.08905 A71 2.09495 -0.00006 0.00001 -0.00038 -0.00037 2.09458 A72 2.09949 0.00001 0.00001 0.00006 0.00007 2.09956 A73 2.10786 -0.00005 0.00017 -0.00027 -0.00011 2.10775 A74 2.07932 -0.00001 -0.00010 -0.00009 -0.00019 2.07914 A75 2.09600 0.00006 -0.00007 0.00036 0.00029 2.09629 A76 3.14547 -0.00035 -0.00203 -0.00438 -0.00641 3.13906 A77 3.14169 -0.00000 0.00003 -0.00004 -0.00001 3.14168 D1 0.00808 -0.00002 0.00025 0.00022 0.00047 0.00854 D2 3.13536 -0.00002 -0.00030 0.00034 0.00004 3.13540 D3 -0.00909 0.00002 -0.00001 -0.00043 -0.00044 -0.00954 D4 3.12276 0.00000 -0.00038 -0.00003 -0.00041 3.12235 D5 -0.85449 -0.00001 -0.00218 0.00067 -0.00150 -0.85599 D6 1.68416 -0.00000 -0.00318 0.00052 -0.00267 1.68150 D7 2.90811 -0.00000 -0.00288 0.00060 -0.00228 2.90583 D8 -0.00745 -0.00003 -0.00049 0.00030 -0.00018 -0.00762 D9 3.13400 0.00001 -0.00046 0.00055 0.00010 3.13410 D10 0.00674 0.00002 0.00092 -0.00071 0.00021 0.00696 D11 -3.13268 0.00004 -0.00004 0.00120 0.00116 -3.13152 D12 -0.00043 -0.00002 0.00072 -0.00065 0.00007 -0.00037 D13 3.12007 0.00001 0.00017 0.00029 0.00045 3.12053 D14 0.00499 0.00003 -0.00013 0.00020 0.00007 0.00506 D15 -3.13646 -0.00001 -0.00016 -0.00004 -0.00020 -3.13666 D16 -0.00422 -0.00000 -0.00108 0.00090 -0.00018 -0.00440 D17 3.13530 -0.00002 -0.00017 -0.00091 -0.00109 3.13422 D18 -3.12187 -0.00003 -0.00047 -0.00014 -0.00062 -3.12249 D19 0.01765 -0.00005 0.00044 -0.00196 -0.00152 0.01613 D20 -0.82716 -0.00007 0.00128 -0.00175 -0.00048 -0.82763 D21 -2.97686 -0.00005 0.00229 -0.00253 -0.00025 -2.97711 D22 1.23437 -0.00005 0.00288 -0.00345 -0.00057 1.23380 D23 2.28834 -0.00004 0.00061 -0.00062 -0.00001 2.28833 D24 0.13863 -0.00002 0.00162 -0.00140 0.00022 0.13885 D25 -1.93332 -0.00002 0.00221 -0.00231 -0.00010 -1.93342 D26 -0.00465 0.00002 -0.00041 0.00006 -0.00035 -0.00500 D27 -3.13285 0.00002 0.00010 -0.00005 0.00005 -3.13280 D28 -0.00267 -0.00000 0.00040 -0.00041 -0.00001 -0.00267 D29 -3.13428 -0.00002 0.00085 -0.00084 0.00001 -3.13427 D30 1.16712 0.00008 0.00104 -0.00070 0.00034 1.16746 D31 -1.33078 0.00010 0.00052 0.00089 0.00141 -1.32937 D32 -2.63516 0.00005 0.00140 -0.00029 0.00111 -2.63404 D33 -3.00864 0.00004 0.00008 0.00005 0.00014 -3.00850 D34 0.77665 0.00006 -0.00044 0.00165 0.00120 0.77786 D35 -0.52772 0.00000 0.00044 0.00047 0.00091 -0.52682 D36 -0.91067 0.00001 -0.00037 0.00081 0.00043 -0.91023 D37 2.87462 0.00003 -0.00090 0.00240 0.00150 2.87612 D38 1.57025 -0.00002 -0.00002 0.00122 0.00120 1.57145 D39 -0.03049 0.00003 -0.00164 0.00192 0.00028 -0.03021 D40 -2.58760 0.00001 -0.00194 0.00229 0.00036 -2.58724 D41 2.45657 0.00003 -0.00128 0.00034 -0.00094 2.45562 D42 -0.10054 0.00001 -0.00158 0.00071 -0.00086 -0.10140 D43 0.07656 -0.00003 -0.00193 0.00152 -0.00040 0.07615 D44 2.67014 -0.00001 -0.00074 0.00119 0.00045 2.67059 D45 -2.39413 -0.00001 -0.00294 0.00199 -0.00095 -2.39508 D46 0.19945 0.00000 -0.00175 0.00166 -0.00009 0.19936 D47 -2.92019 0.00004 0.00172 0.00099 0.00271 -2.91747 D48 0.23839 0.00006 0.00132 0.00187 0.00319 0.24158 D49 -0.29069 0.00002 0.00151 0.00084 0.00235 -0.28834 D50 2.86788 0.00004 0.00111 0.00172 0.00283 2.87071 D51 2.25425 0.00007 0.00217 0.00123 0.00340 2.25765 D52 -0.87036 0.00009 0.00177 0.00211 0.00388 -0.86649 D53 0.09292 -0.00004 -0.00183 -0.00220 -0.00403 0.08889 D54 3.11594 -0.00004 -0.00075 -0.00217 -0.00292 3.11302 D55 -2.48936 -0.00003 -0.00204 -0.00151 -0.00355 -2.49290 D56 0.53366 -0.00003 -0.00096 -0.00148 -0.00244 0.53122 D57 1.25599 -0.00005 -0.00303 -0.00158 -0.00461 1.25138 D58 -2.00418 -0.00005 -0.00195 -0.00155 -0.00350 -2.00768 D59 -0.21543 -0.00001 -0.00060 -0.00065 -0.00125 -0.21667 D60 -2.55837 -0.00003 0.00059 -0.00111 -0.00052 -2.55890 D61 2.27879 0.00006 0.00052 -0.00033 0.00019 2.27898 D62 -0.06415 0.00004 0.00171 -0.00079 0.00091 -0.06324 D63 3.13499 -0.00001 0.00122 -0.00134 -0.00013 3.13486 D64 -0.19838 0.00002 0.00055 -0.00094 -0.00040 -0.19878 D65 -0.02380 -0.00002 0.00162 -0.00222 -0.00061 -0.02441 D66 2.92602 0.00000 0.00096 -0.00183 -0.00088 2.92514 D67 -2.83378 0.00006 -0.00323 0.00195 -0.00129 -2.83507 D68 0.49183 0.00000 -0.00292 0.00054 -0.00239 0.48945 D69 0.49586 0.00002 -0.00251 0.00148 -0.00105 0.49481 D70 -2.46172 -0.00004 -0.00220 0.00007 -0.00214 -2.46386 D71 -0.25721 -0.00008 0.00293 -0.00214 0.00078 -0.25642 D72 2.68791 -0.00003 0.00267 -0.00068 0.00197 2.68988 D73 2.75131 0.00005 0.00002 0.00219 0.00221 2.75353 D74 -0.26800 0.00006 -0.00105 0.00213 0.00108 -0.26692 D75 -0.07579 0.00003 0.00347 -0.00034 0.00314 -0.07265 D76 3.05073 0.00003 0.00291 -0.00022 0.00269 3.05342 D77 1.25386 -0.00002 0.00415 -0.00099 0.00315 1.25701 D78 -1.90281 -0.00002 0.00358 -0.00087 0.00270 -1.90010 D79 -2.69169 0.00002 0.00239 -0.00012 0.00227 -2.68942 D80 0.43483 0.00002 0.00182 0.00000 0.00182 0.43665 D81 0.00870 -0.00002 -0.00021 0.00057 0.00035 0.00905 D82 3.13943 0.00000 -0.00070 0.00104 0.00034 3.13977 D83 -3.12211 0.00000 0.00020 0.00011 0.00032 -3.12179 D84 0.00862 0.00002 -0.00029 0.00058 0.00030 0.00892 D85 -2.95664 0.00001 0.00038 0.00007 0.00045 -2.95619 D86 0.18534 0.00001 0.00013 0.00043 0.00056 0.18590 D87 0.19626 -0.00001 0.00089 -0.00042 0.00047 0.19674 D88 -2.94494 -0.00000 0.00064 -0.00006 0.00058 -2.94436 D89 -3.13266 0.00001 -0.00018 0.00037 0.00019 -3.13248 D90 0.02105 0.00001 -0.00013 0.00047 0.00034 0.02139 D91 0.00854 0.00000 0.00007 0.00001 0.00008 0.00862 D92 -3.12093 0.00001 0.00012 0.00011 0.00023 -3.12070 D93 3.13458 -0.00000 0.00015 -0.00035 -0.00020 3.13438 D94 -0.00570 -0.00001 0.00028 -0.00061 -0.00032 -0.00602 D95 -0.00663 -0.00000 -0.00010 -0.00000 -0.00010 -0.00673 D96 3.13627 -0.00001 0.00004 -0.00026 -0.00022 3.13606 D97 -0.00470 0.00000 -0.00004 0.00006 0.00002 -0.00469 D98 -3.14013 -0.00000 0.00006 -0.00003 0.00002 -3.14011 D99 3.12497 -0.00000 -0.00009 -0.00004 -0.00013 3.12484 D100 -0.01046 -0.00000 0.00000 -0.00013 -0.00013 -0.01059 D101 -0.00114 -0.00000 0.00004 -0.00013 -0.00010 -0.00124 D102 -3.13929 -0.00000 0.00017 -0.00026 -0.00010 -3.13939 D103 3.13430 -0.00000 -0.00006 -0.00005 -0.00010 3.13420 D104 -0.00385 -0.00000 0.00007 -0.00017 -0.00010 -0.00395 D105 0.00302 0.00000 -0.00007 0.00015 0.00008 0.00310 D106 -3.14021 0.00000 0.00002 0.00005 0.00008 -3.14013 D107 3.14117 0.00001 -0.00019 0.00028 0.00008 3.14125 D108 -0.00206 0.00000 -0.00011 0.00018 0.00008 -0.00199 D109 0.00092 -0.00000 0.00010 -0.00008 0.00002 0.00094 D110 3.14119 0.00000 -0.00004 0.00018 0.00014 3.14133 D111 -3.13903 0.00000 0.00001 0.00001 0.00002 -3.13900 D112 0.00124 0.00001 -0.00013 0.00027 0.00014 0.00138 Item Value Threshold Converged? Maximum Force 0.000644 0.000002 NO RMS Force 0.000106 0.000001 NO Maximum Displacement 0.012743 0.000006 NO RMS Displacement 0.003172 0.000004 NO Predicted change in Energy=-5.572641D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.694485 5.256830 7.291769 2 9 0 -1.111166 8.022918 3.917257 3 9 0 3.896324 9.706667 3.971066 4 8 0 3.119280 5.638039 4.845465 5 1 0 3.295842 5.419766 3.908892 6 7 0 5.268650 7.447128 0.931946 7 7 0 4.381132 6.035816 2.446935 8 7 0 4.976417 7.081534 3.068263 9 7 0 2.056701 7.510037 8.465762 10 7 0 -0.504519 9.398206 15.388305 11 6 0 4.580929 6.304301 1.168858 12 6 0 5.494445 7.909695 2.150562 13 6 0 4.954838 7.177530 4.518117 14 6 0 3.553045 6.929368 5.043138 15 6 0 2.440186 8.028776 4.935289 16 6 0 1.077153 7.557146 4.597747 17 6 0 0.126536 8.437389 4.233348 18 6 0 0.366527 9.856683 4.411191 19 6 0 1.654247 10.255953 4.361754 20 6 0 2.673041 9.396835 4.449000 21 6 0 3.098285 7.551961 6.295153 22 6 0 2.318091 6.882541 7.355661 23 6 0 1.040108 5.477665 8.861106 24 6 0 1.332095 6.726450 9.335447 25 6 0 0.938551 7.284012 10.644160 26 6 0 0.397992 6.473378 11.650066 27 6 0 0.023066 7.012774 12.870121 28 6 0 0.191057 8.382410 13.103455 29 6 0 0.736418 9.201808 12.109421 30 6 0 1.105808 8.651341 10.891893 31 6 0 -0.193260 8.945763 14.366765 32 1 0 4.217107 5.651898 0.388549 33 1 0 6.014096 8.819841 2.409719 34 1 0 0.851462 6.500944 4.663418 35 1 0 -0.459502 10.483161 4.742110 36 1 0 3.735621 8.329317 6.703822 37 1 0 0.476732 4.687317 9.334951 38 1 0 0.276028 5.407764 11.490584 39 1 0 -0.393283 6.377984 13.643837 40 1 0 0.867122 10.262270 12.292273 41 1 0 1.528593 9.279752 10.117228 42 1 0 5.331680 8.157468 4.798177 43 1 0 5.607037 6.407559 4.938419 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.187509 0.000000 3 F 5.972957 5.283262 0.000000 4 O 2.856530 4.944278 4.233451 0.000000 5 H 3.746299 5.118417 4.329200 0.977746 0.000000 6 N 7.617048 7.067225 4.028033 4.817492 4.106626 7 N 5.594400 6.022935 4.004143 2.739241 1.922157 8 N 5.651427 6.218172 2.978755 2.948064 2.508478 9 N 2.566398 5.566626 5.330261 4.211888 5.164278 10 N 9.356308 11.569113 12.239931 11.765299 12.729794 11 C 6.849730 6.550365 4.460622 4.012202 3.153036 12 C 6.921662 6.838723 3.016180 4.250216 3.758368 13 C 4.691709 6.154032 2.795756 2.417945 2.492620 14 C 3.362733 4.921212 2.996760 1.376501 1.905666 15 C 3.713859 3.694391 2.421855 2.486938 2.931309 16 C 3.595874 2.338535 3.600125 2.813293 3.156818 17 C 4.682772 1.342984 3.986371 4.143376 4.388146 18 C 5.587473 2.406293 3.560292 5.056007 5.340359 19 C 5.794638 3.582113 2.341209 4.868822 5.127243 20 C 5.116497 4.060865 1.349384 3.805898 4.061611 21 C 2.869063 4.857536 3.268181 2.401068 3.206170 22 C 1.742384 4.988274 4.682092 2.914064 3.869874 23 C 1.714583 5.962208 7.067879 4.524825 5.442069 24 C 2.543173 6.083349 6.650831 4.953646 5.917029 25 C 3.989916 7.070965 7.690765 6.410123 7.375370 26 C 4.706977 8.029630 9.036565 7.376028 8.332671 27 C 6.082350 9.080784 10.072356 8.710427 9.672247 28 C 6.767956 9.285001 9.944002 9.181528 10.146770 29 C 6.300040 8.480265 8.744867 8.434662 9.386329 30 C 4.982984 7.345437 7.536481 7.049351 8.000102 31 C 8.199230 10.530261 11.197063 10.609859 11.574697 32 H 7.360310 6.816451 5.420192 4.590155 3.646290 33 H 7.428896 7.326466 2.776549 4.943347 4.604012 34 H 3.027662 2.593273 4.475175 2.433258 2.777274 35 H 6.201205 2.675415 4.491177 6.024414 6.358839 36 H 3.735250 5.599123 3.064453 3.328114 4.058390 37 H 2.445784 6.557367 8.103009 5.295509 6.158407 38 H 4.434506 8.131335 9.387772 7.231508 8.160973 39 H 6.779714 9.890779 11.092491 9.502472 10.454520 40 H 7.123482 8.892087 8.872837 9.050451 9.981463 41 H 4.918805 6.854751 6.600281 6.601806 7.521044 42 H 5.278342 6.504182 2.268122 3.353278 3.525688 43 H 4.708555 6.984726 3.840108 2.605712 2.716115 6 7 8 9 10 6 N 0.000000 7 N 2.252705 0.000000 8 N 2.186987 1.354230 0.000000 9 N 8.190175 6.618352 6.151532 0.000000 10 N 15.688292 14.235670 13.681778 7.618834 0.000000 11 C 1.354673 1.321167 2.090034 7.814751 15.415145 12 C 1.322867 2.199710 1.340291 7.201358 14.609623 13 C 3.609956 2.433607 1.453188 4.908529 12.365152 14 C 4.484782 2.867827 2.439113 3.780288 11.383386 15 C 4.936120 3.732434 3.288696 3.588926 10.945875 16 C 5.569457 4.225720 4.215423 3.990398 11.060169 17 C 6.190412 5.201962 5.168859 4.743295 11.214030 18 C 6.476258 5.879998 5.545809 4.980259 11.021159 19 C 5.719877 5.376986 4.773559 4.954281 11.268577 20 C 4.786253 4.268757 3.545786 4.480430 11.391456 21 C 5.786663 4.330493 3.763176 2.407945 9.953604 22 C 7.091450 5.391537 5.048571 1.301691 8.878011 23 C 9.199507 7.253658 7.184981 2.306576 7.769224 24 C 9.307775 7.564734 7.258427 1.376741 6.866478 25 C 10.635012 8.977965 8.587175 2.459017 5.390657 26 C 11.813111 10.037653 9.745725 3.737080 4.831520 27 C 13.047024 11.339752 10.982569 4.876609 3.508545 28 C 13.221283 11.688654 11.193615 5.074432 2.595421 29 C 12.188354 10.801438 10.208608 4.228650 3.511350 30 C 10.861857 9.427939 8.868771 2.844800 4.834116 31 C 14.579874 13.094854 12.564117 6.476532 1.159798 32 H 2.150318 2.100298 3.130700 8.565127 16.165434 33 H 2.150313 3.227809 2.128889 7.352021 14.535148 34 H 5.859240 4.193770 4.460589 4.114449 11.191784 35 H 7.519746 6.962646 6.627371 5.388536 10.701431 36 H 6.036803 4.878311 4.039038 2.567961 9.723248 37 H 10.059301 8.031659 8.077797 3.349559 7.732945 38 H 11.856227 9.951578 9.789313 4.091442 5.632506 39 H 13.956817 12.177140 11.881558 5.839215 3.489597 40 H 12.504219 11.275720 10.587055 4.861283 3.494771 41 H 10.085433 8.803039 8.149083 2.477525 5.650825 42 H 3.931450 3.306552 2.067957 4.959419 12.155306 43 H 4.152956 2.801523 2.085523 5.124694 12.469772 11 12 13 14 15 11 C 0.000000 12 C 2.091780 0.000000 13 C 3.481360 2.536249 0.000000 14 C 4.056759 3.618987 1.517318 0.000000 15 C 4.662895 4.134898 2.687401 1.568051 0.000000 16 C 5.059975 5.062162 3.897036 2.592783 1.481294 17 C 5.812295 5.781947 4.998083 3.830255 2.452073 18 C 6.394789 5.932686 5.314310 4.372921 2.813537 19 C 5.863071 5.014122 4.516086 3.890487 2.430423 20 C 4.895215 3.931250 3.183817 2.686225 1.470471 21 C 5.480309 4.800749 2.597084 1.470364 1.584195 22 C 6.612966 6.183634 3.884727 2.622035 2.680851 23 C 8.508314 8.413518 6.089023 4.795745 4.886760 24 C 8.799222 8.387360 6.044370 4.837119 4.720732 25 C 10.198436 9.658616 7.326002 6.191349 5.949856 26 C 11.286330 10.875542 8.492665 7.335788 7.188744 27 C 12.577583 12.068529 9.700798 8.586581 8.356810 28 C 12.885034 12.178475 9.892086 8.853418 8.479538 29 C 11.952896 11.112482 8.917436 7.939126 7.466391 30 C 10.588790 9.809233 7.590269 6.569787 6.135901 31 C 14.281279 13.515141 11.252796 10.248448 9.835072 32 H 1.080222 3.135909 4.463757 4.872176 5.429534 33 H 3.149864 1.079613 2.874813 4.070080 4.447147 34 H 5.114640 5.464093 4.161319 2.761573 2.220862 35 H 7.459017 6.984865 6.347633 5.368482 3.803882 36 H 5.954079 4.899155 2.755070 2.179694 2.212733 37 H 9.281387 9.336842 7.032530 5.736737 5.863235 38 H 11.219357 10.987609 8.581295 7.390784 7.384116 39 H 13.430313 13.004109 10.607565 9.478901 9.305507 40 H 12.376923 11.393025 9.309272 8.418574 7.847817 41 H 9.911780 9.004044 6.892644 5.947194 5.408183 42 H 4.143647 2.664160 1.086611 2.175265 2.897602 43 H 3.908088 3.168791 1.093103 2.121823 3.557710 16 17 18 19 20 16 C 0.000000 17 C 1.345840 0.000000 18 C 2.414056 1.450386 0.000000 19 C 2.769890 2.378563 1.349105 0.000000 20 C 2.439968 2.729785 2.352211 1.335528 0.000000 21 C 2.639354 3.723749 4.040242 3.624203 2.644366 22 C 3.098566 4.119381 4.617794 4.558955 3.859577 23 C 4.743610 5.568727 6.279431 6.591916 6.123156 24 C 4.816727 5.514717 5.914303 6.107274 5.727692 25 C 6.054166 6.564157 6.767256 6.986650 6.771446 26 C 7.167357 7.677156 7.990560 8.306956 8.098011 27 C 8.357009 8.754089 8.930805 9.250473 9.144473 28 C 8.591466 8.870512 8.818147 9.059162 9.060292 29 C 7.697159 7.936549 7.734883 7.872735 7.903833 30 C 6.388612 6.733571 6.633166 6.746723 6.672544 31 C 9.948664 10.151199 10.012821 10.258173 10.333499 32 H 5.586290 6.266914 6.977739 6.599389 5.735500 33 H 5.545743 6.175374 6.080787 4.988100 3.956543 34 H 1.082040 2.111941 3.399966 3.851695 3.427872 35 H 3.308128 2.188027 1.088258 2.159683 3.328489 36 H 3.478399 4.374976 4.351988 3.678223 2.711622 37 H 5.571133 6.341296 7.139882 7.558368 7.132731 38 H 7.264492 7.865650 8.361751 8.730672 8.440513 39 H 9.240365 9.647210 9.895474 10.265869 10.151888 40 H 8.158893 8.296079 7.907373 7.969487 8.094890 41 H 5.799642 6.106995 5.851676 5.839027 5.783794 42 H 4.301344 5.243177 5.262113 4.256479 2.954034 43 H 4.685879 5.886699 6.295822 5.546821 4.217065 21 22 23 24 25 21 C 0.000000 22 C 1.476991 0.000000 23 C 3.888818 2.423486 0.000000 24 C 3.611687 2.217230 1.367377 0.000000 25 C 4.863138 3.588668 2.540175 1.475968 0.000000 26 C 6.093440 4.721875 3.030190 2.508795 1.400420 27 C 7.278591 5.974393 4.411704 3.780139 2.422103 28 C 7.449470 6.309597 5.211138 4.271072 2.795238 29 C 6.488923 5.520772 4.951062 3.765257 2.421938 30 C 5.129193 4.135604 3.768372 2.485747 1.399619 31 C 8.827677 7.727829 6.622777 5.706682 4.230862 32 H 6.304758 7.325394 9.050299 9.461763 10.889917 33 H 5.020564 6.471160 8.805173 8.617954 9.794179 34 H 2.969075 3.089465 4.324728 4.702098 6.032418 35 H 4.864331 5.245010 6.653566 6.198503 6.857353 36 H 1.085123 2.127780 4.477900 3.907886 4.943939 37 H 4.931440 3.482414 1.080080 2.211269 2.944509 38 H 6.289294 4.841754 2.739135 2.738398 2.162332 39 H 8.220245 6.866388 5.073431 4.654093 3.404810 40 H 6.949051 6.156136 5.890270 4.632607 3.404614 41 H 4.478555 3.741147 4.033897 2.677526 2.146808 42 H 2.756017 4.153056 6.488938 6.215409 7.364647 43 H 3.073145 4.109237 6.091716 6.140902 7.424177 26 27 28 29 30 26 C 0.000000 27 C 1.385659 0.000000 28 C 2.408228 1.399488 0.000000 29 C 2.787448 2.424748 1.398905 0.000000 30 C 2.412333 2.787582 2.408339 1.386303 0.000000 31 C 3.720581 2.454218 1.435625 2.454682 3.721424 32 H 11.919825 13.237507 13.613729 12.731689 11.357688 33 H 11.064832 12.189254 12.184215 11.049162 9.801375 34 H 7.001403 8.264272 8.672386 7.921544 6.594149 35 H 8.033274 8.851046 8.645720 7.572936 6.604967 36 H 6.248968 7.317075 7.315877 6.243153 4.955760 37 H 2.925059 4.255701 5.285541 5.305257 4.305031 38 H 1.084364 2.131472 3.384833 3.871652 3.401141 39 H 2.147171 1.083948 2.156662 3.406558 3.871514 40 H 3.871462 3.406694 2.156144 1.084020 2.147819 41 H 3.391693 3.870945 3.392900 2.145331 1.083399 42 H 8.609634 9.728719 9.770068 8.698354 7.432044 43 H 8.496156 9.718997 9.995033 9.107909 7.793553 31 32 33 34 35 31 C 0.000000 32 H 15.023029 0.000000 33 H 13.472864 4.165352 0.000000 34 H 10.060991 5.506628 6.091734 0.000000 35 H 9.750305 8.010323 7.079135 4.193193 0.000000 36 H 8.633470 6.876269 4.885834 3.978011 5.107486 37 H 6.625889 9.744688 9.782586 5.025226 7.454028 38 H 4.583677 11.783331 11.270749 6.938038 8.475999 39 H 2.675093 14.052956 13.161404 9.067108 9.802938 40 H 2.676027 13.197597 11.235515 8.505719 7.669008 41 H 4.597269 10.725514 8.929555 6.158274 5.855989 42 H 11.077195 5.192781 2.570828 4.778554 6.240975 43 H 11.356920 4.817079 3.518398 4.764435 7.311085 36 37 38 39 40 36 H 0.000000 37 H 5.550438 0.000000 38 H 6.589184 2.281683 0.000000 39 H 8.307789 4.709754 2.454752 0.000000 40 H 6.572319 6.322837 4.955637 4.301514 0.000000 41 H 4.174403 4.775860 4.295034 4.954880 2.476631 42 H 2.491670 7.496318 8.826596 10.685853 8.973513 43 H 3.211230 6.971997 8.505886 10.573032 9.560583 41 42 43 41 H 0.000000 42 H 6.634402 0.000000 43 H 7.190498 1.776985 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3249393 0.0642805 0.0619139 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.0866100829 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.0524840733 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ 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-94797.chk" B after Tr= 0.002635 -0.000165 -0.000071 Rot= 1.000000 -0.000015 0.000044 -0.000032 Ang= -0.01 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36603147. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 741. Iteration 1 A*A^-1 deviation from orthogonality is 1.84D-15 for 1177 226. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 741. Iteration 1 A^-1*A deviation from orthogonality is 2.40D-15 for 1279 226. Error on total polarization charges = 0.00838 SCF Done: E(RwB97XD) = -1754.31091410 A.U. after 10 cycles NFock= 10 Conv=0.85D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000038117 0.000088163 -0.000039890 2 9 0.000362910 0.000155142 0.000044767 3 9 0.000467212 0.000092490 -0.000089764 4 8 -0.000091324 -0.000003311 0.000236110 5 1 0.000072981 -0.000033150 -0.000128690 6 7 -0.000013651 -0.000053592 0.000476960 7 7 0.000077875 -0.000115796 -0.000298478 8 7 -0.000041710 0.000291696 0.000430737 9 7 0.000043034 -0.000036165 -0.000234242 10 7 0.000029697 0.000070147 -0.000051053 11 6 -0.000105946 -0.000093090 -0.000218769 12 6 0.000109281 0.000131572 -0.000487334 13 6 0.000259834 -0.000105627 -0.000079735 14 6 -0.000148003 0.000165005 0.000058288 15 6 -0.000182977 -0.000048395 0.000071015 16 6 0.000359043 -0.000040104 0.000085094 17 6 -0.000670034 -0.000055476 -0.000203512 18 6 0.000111327 -0.000080325 0.000133745 19 6 0.000156798 -0.000146148 -0.000236697 20 6 -0.000613923 0.000085842 0.000201574 21 6 0.000100845 -0.000049448 -0.000155617 22 6 0.000062565 0.000200349 0.000095467 23 6 0.000012729 -0.000159431 0.000079165 24 6 -0.000134745 -0.000078126 0.000047067 25 6 -0.000014989 -0.000178639 -0.000018576 26 6 -0.000055863 -0.000002865 0.000137033 27 6 0.000017264 -0.000184832 -0.000133788 28 6 0.000005130 0.000238541 0.000109355 29 6 0.000078853 -0.000102397 -0.000234304 30 6 -0.000003579 0.000345622 0.000136632 31 6 -0.000039123 -0.000218866 -0.000015106 32 1 -0.000002144 -0.000006074 0.000016100 33 1 -0.000028547 0.000000631 0.000027085 34 1 -0.000027403 0.000016018 0.000090817 35 1 -0.000051535 -0.000010376 0.000030433 36 1 0.000020068 -0.000041497 -0.000004037 37 1 -0.000012339 0.000042818 0.000071182 38 1 0.000008286 0.000002385 0.000000090 39 1 -0.000003001 -0.000013170 0.000005740 40 1 0.000001549 0.000031939 0.000005473 41 1 -0.000009570 -0.000024951 0.000028803 42 1 0.000043716 -0.000067476 -0.000001293 43 1 -0.000112478 -0.000009033 0.000012153 ------------------------------------------------------------------- Cartesian Forces: Max 0.000670034 RMS 0.000164854 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000477370 RMS 0.000081566 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= -4.55D-06 DEPred=-5.57D-06 R= 8.17D-01 TightC=F SS= 1.41D+00 RLast= 1.73D-02 DXNew= 3.0294D-01 5.1793D-02 Trust test= 8.17D-01 RLast= 1.73D-02 DXMaxT set to 1.80D-01 ITU= 1 1 1 1 -1 1 0 Eigenvalues --- 0.00245 0.00953 0.01089 0.01099 0.01121 Eigenvalues --- 0.01446 0.01577 0.01612 0.01647 0.01676 Eigenvalues --- 0.01787 0.01817 0.01861 0.01989 0.02094 Eigenvalues --- 0.02104 0.02112 0.02153 0.02158 0.02173 Eigenvalues --- 0.02187 0.02188 0.02213 0.02213 0.02217 Eigenvalues --- 0.02253 0.02381 0.02404 0.02472 0.02503 Eigenvalues --- 0.02532 0.02553 0.02563 0.02726 0.02914 Eigenvalues --- 0.04044 0.04599 0.05024 0.05575 0.06282 Eigenvalues --- 0.06556 0.09164 0.09187 0.10846 0.12581 Eigenvalues --- 0.12838 0.15723 0.15828 0.15991 0.15999 Eigenvalues --- 0.16000 0.16000 0.16002 0.16005 0.16151 Eigenvalues --- 0.16343 0.17469 0.17853 0.20462 0.20845 Eigenvalues --- 0.21917 0.22408 0.22906 0.23204 0.23284 Eigenvalues --- 0.23778 0.24138 0.24227 0.24519 0.24650 Eigenvalues --- 0.24875 0.24976 0.24999 0.25588 0.25895 Eigenvalues --- 0.27801 0.29856 0.30527 0.30644 0.31916 Eigenvalues --- 0.32374 0.33269 0.33782 0.34498 0.34945 Eigenvalues --- 0.34969 0.35095 0.35223 0.35312 0.35379 Eigenvalues --- 0.35399 0.35422 0.35435 0.35617 0.35725 Eigenvalues --- 0.35909 0.35929 0.36128 0.36981 0.40355 Eigenvalues --- 0.41695 0.41953 0.42533 0.45772 0.46231 Eigenvalues --- 0.46804 0.47129 0.47963 0.48930 0.49265 Eigenvalues --- 0.50019 0.50231 0.51290 0.52434 0.54019 Eigenvalues --- 0.54434 0.56130 0.56734 0.57922 0.61057 Eigenvalues --- 0.62527 0.64393 1.28299 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 7 6 5 4 3 2 1 RFO step: Lambda=-1.38759355D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.35168 0.00676 -0.15154 -0.38478 0.05643 RFO-DIIS coefs: -0.01986 0.14131 Iteration 1 RMS(Cart)= 0.00376356 RMS(Int)= 0.00000507 Iteration 2 RMS(Cart)= 0.00000653 RMS(Int)= 0.00000308 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000308 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29263 0.00004 -0.00025 0.00019 -0.00006 3.29257 R2 3.24009 0.00003 0.00044 -0.00024 0.00021 3.24030 R3 2.53787 -0.00039 -0.00061 0.00002 -0.00059 2.53728 R4 2.54997 0.00048 0.00088 0.00002 0.00090 2.55087 R5 1.84767 0.00014 0.00156 -0.00095 0.00061 1.84828 R6 2.60121 0.00003 -0.00050 0.00019 -0.00031 2.60090 R7 2.55996 -0.00004 -0.00079 0.00050 -0.00029 2.55967 R8 2.49986 -0.00022 -0.00108 0.00048 -0.00060 2.49926 R9 2.55912 0.00032 -0.00000 0.00041 0.00041 2.55953 R10 2.49664 -0.00005 0.00028 -0.00025 0.00002 2.49667 R11 2.53278 0.00021 0.00078 -0.00029 0.00049 2.53327 R12 2.74613 0.00004 -0.00056 0.00039 -0.00017 2.74596 R13 2.45984 -0.00015 -0.00040 0.00011 -0.00029 2.45955 R14 2.60166 0.00019 -0.00076 0.00082 0.00006 2.60172 R15 2.19170 -0.00003 -0.00026 0.00016 -0.00010 2.19161 R16 2.04132 -0.00001 0.00024 -0.00019 0.00005 2.04138 R17 2.04017 -0.00001 0.00033 -0.00025 0.00008 2.04025 R18 2.86732 0.00020 -0.00001 0.00042 0.00041 2.86772 R19 2.05340 -0.00005 0.00032 -0.00029 0.00003 2.05342 R20 2.06566 -0.00006 0.00081 -0.00070 0.00010 2.06577 R21 2.96319 0.00000 0.00100 -0.00028 0.00072 2.96391 R22 2.77859 -0.00009 0.00002 -0.00045 -0.00043 2.77815 R23 2.79924 -0.00013 -0.00031 -0.00036 -0.00068 2.79856 R24 2.77879 0.00001 -0.00025 -0.00020 -0.00045 2.77833 R25 2.99370 -0.00006 0.00110 -0.00035 0.00074 2.99444 R26 2.54327 0.00020 0.00022 0.00018 0.00040 2.54367 R27 2.04476 -0.00001 0.00016 -0.00013 0.00003 2.04479 R28 2.74083 -0.00005 -0.00087 0.00010 -0.00076 2.74007 R29 2.54944 0.00004 0.00032 0.00022 0.00053 2.54997 R30 2.05651 0.00004 0.00038 -0.00013 0.00025 2.05675 R31 2.52378 -0.00019 0.00022 0.00000 0.00022 2.52400 R32 2.79111 0.00000 -0.00009 0.00008 -0.00001 2.79110 R33 2.05059 -0.00002 0.00044 -0.00037 0.00008 2.05066 R34 2.58397 -0.00004 0.00007 -0.00009 -0.00002 2.58395 R35 2.04106 0.00001 0.00033 -0.00021 0.00012 2.04118 R36 2.78918 -0.00004 -0.00011 -0.00001 -0.00012 2.78906 R37 2.64641 0.00003 -0.00044 0.00036 -0.00009 2.64632 R38 2.64490 0.00021 -0.00054 0.00074 0.00020 2.64509 R39 2.61852 -0.00017 0.00021 -0.00043 -0.00022 2.61830 R40 2.04915 -0.00000 0.00054 -0.00039 0.00016 2.04931 R41 2.64465 0.00013 -0.00042 0.00053 0.00011 2.64476 R42 2.04836 0.00001 0.00037 -0.00023 0.00014 2.04850 R43 2.64355 0.00008 -0.00032 0.00035 0.00003 2.64357 R44 2.71294 -0.00011 0.00051 -0.00056 -0.00005 2.71288 R45 2.61973 -0.00020 0.00030 -0.00054 -0.00024 2.61950 R46 2.04850 0.00003 0.00033 -0.00016 0.00017 2.04867 R47 2.04733 -0.00004 0.00035 -0.00033 0.00002 2.04735 A1 1.55365 0.00010 -0.00088 0.00098 0.00011 1.55376 A2 1.86511 -0.00003 0.00009 -0.00069 -0.00059 1.86452 A3 1.79316 0.00027 -0.00037 0.00096 0.00059 1.79375 A4 1.79307 0.00012 -0.00048 0.00067 0.00018 1.79325 A5 1.91016 -0.00018 -0.00049 0.00017 -0.00032 1.90983 A6 2.09698 0.00013 0.00008 -0.00009 -0.00001 2.09697 A7 2.27582 0.00005 0.00041 -0.00005 0.00036 2.27618 A8 1.94985 0.00003 0.00017 -0.00002 0.00014 1.94999 A9 2.00137 -0.00016 0.00077 -0.00109 -0.00032 2.00105 A10 2.15815 0.00010 -0.00076 0.00089 0.00014 2.15829 A11 2.12367 0.00006 -0.00001 0.00019 0.00018 2.12385 A12 1.92699 -0.00005 0.00058 -0.00071 -0.00013 1.92686 A13 2.21188 0.00006 -0.00095 0.00093 -0.00002 2.21186 A14 2.14430 -0.00001 0.00036 -0.00021 0.00015 2.14445 A15 1.92638 0.00014 0.00020 -0.00006 0.00014 1.92653 A16 1.88764 -0.00010 -0.00057 0.00051 -0.00006 1.88758 A17 1.90523 0.00005 -0.00034 0.00046 0.00012 1.90535 A18 1.95920 -0.00001 -0.00062 0.00065 0.00002 1.95923 A19 1.87860 -0.00010 0.00057 -0.00101 -0.00044 1.87816 A20 1.90627 0.00002 0.00077 -0.00055 0.00022 1.90650 A21 1.97672 0.00001 -0.00084 0.00041 -0.00042 1.97631 A22 2.00890 -0.00008 0.00134 -0.00133 0.00001 2.00891 A23 2.00650 -0.00006 0.00015 -0.00007 0.00007 2.00657 A24 2.11437 0.00010 -0.00074 0.00061 -0.00013 2.11425 A25 2.10728 0.00004 0.00046 0.00011 0.00058 2.10786 A26 2.03251 -0.00003 -0.00083 -0.00012 -0.00094 2.03157 A27 2.16840 0.00001 -0.00042 0.00001 -0.00041 2.16799 A28 1.94612 0.00002 0.00116 -0.00017 0.00099 1.94711 A29 2.07376 -0.00005 0.00012 -0.00022 -0.00010 2.07366 A30 2.09222 0.00005 -0.00055 0.00065 0.00010 2.09232 A31 2.09833 0.00004 -0.00076 0.00059 -0.00017 2.09815 A32 2.08161 -0.00002 0.00090 -0.00060 0.00031 2.08191 A33 2.10312 -0.00002 -0.00015 0.00001 -0.00014 2.10298 A34 2.10928 0.00012 -0.00022 0.00042 0.00020 2.10949 A35 2.07528 0.00002 -0.00031 0.00020 -0.00011 2.07518 A36 2.08283 -0.00014 0.00030 -0.00042 -0.00013 2.08271 A37 2.02980 0.00006 0.00212 -0.00054 0.00159 2.03139 A38 2.06578 -0.00006 -0.00098 0.00016 -0.00081 2.06498 A39 2.17156 0.00001 -0.00121 0.00065 -0.00055 2.17102 A40 2.13573 0.00001 -0.00211 0.00046 -0.00167 2.13406 A41 2.06497 -0.00006 -0.00076 -0.00009 -0.00083 2.06414 A42 2.11848 0.00005 -0.00056 0.00015 -0.00039 2.11808 A43 2.09357 0.00001 0.00138 -0.00001 0.00137 2.09493 A44 2.19304 -0.00005 0.00034 -0.00043 -0.00009 2.19294 A45 2.02903 0.00001 0.00088 -0.00078 0.00011 2.02913 A46 2.13332 -0.00010 0.00006 -0.00061 -0.00055 2.13277 A47 1.93013 0.00006 -0.00106 0.00096 -0.00010 1.93003 A48 1.94392 0.00004 -0.00044 0.00069 0.00025 1.94417 A49 1.99236 -0.00007 0.00065 -0.00072 -0.00007 1.99228 A50 2.19643 -0.00009 0.00016 -0.00034 -0.00018 2.19625 A51 2.09431 0.00016 -0.00080 0.00105 0.00025 2.09456 A52 1.93226 -0.00011 0.00067 -0.00086 -0.00020 1.93206 A53 2.10177 0.00014 0.00002 0.00056 0.00058 2.10235 A54 2.24911 -0.00003 -0.00070 0.00030 -0.00040 2.24871 A55 1.99660 0.00005 -0.00061 0.00064 0.00003 1.99663 A56 2.07767 0.00003 -0.00030 0.00029 -0.00000 2.07766 A57 2.20887 -0.00008 0.00090 -0.00092 -0.00002 2.20885 A58 2.11899 -0.00007 0.00077 -0.00078 -0.00001 2.11898 A59 2.08762 0.00002 -0.00032 0.00027 -0.00005 2.08758 A60 2.07657 0.00005 -0.00045 0.00051 0.00006 2.07663 A61 2.10779 -0.00002 0.00028 -0.00029 -0.00001 2.10778 A62 2.10205 0.00001 -0.00056 0.00043 -0.00014 2.10191 A63 2.07328 0.00001 0.00028 -0.00014 0.00014 2.07342 A64 2.08896 -0.00001 0.00057 -0.00045 0.00012 2.08909 A65 2.09954 0.00000 0.00050 -0.00038 0.00012 2.09967 A66 2.09466 0.00001 -0.00108 0.00083 -0.00025 2.09442 A67 2.09621 0.00003 -0.00121 0.00096 -0.00025 2.09596 A68 2.09280 -0.00007 0.00050 -0.00046 0.00004 2.09285 A69 2.09417 0.00004 0.00071 -0.00050 0.00021 2.09437 A70 2.08905 0.00001 0.00093 -0.00066 0.00027 2.08932 A71 2.09458 -0.00000 -0.00113 0.00081 -0.00032 2.09426 A72 2.09956 -0.00000 0.00020 -0.00015 0.00005 2.09960 A73 2.10775 -0.00005 -0.00013 -0.00007 -0.00019 2.10756 A74 2.07914 0.00002 -0.00075 0.00064 -0.00011 2.07903 A75 2.09629 0.00003 0.00088 -0.00058 0.00030 2.09659 A76 3.13906 0.00020 -0.00092 0.00232 0.00140 3.14046 A77 3.14168 -0.00000 0.00002 -0.00017 -0.00015 3.14153 D1 0.00854 -0.00005 0.00039 -0.00135 -0.00096 0.00758 D2 3.13540 -0.00004 0.00044 -0.00164 -0.00119 3.13421 D3 -0.00954 0.00005 -0.00034 0.00136 0.00102 -0.00852 D4 3.12235 0.00002 -0.00094 0.00109 0.00015 3.12250 D5 -0.85599 -0.00000 -0.00249 0.00098 -0.00151 -0.85750 D6 1.68150 0.00007 -0.00309 0.00075 -0.00234 1.67916 D7 2.90583 0.00001 -0.00237 0.00030 -0.00206 2.90377 D8 -0.00762 -0.00002 0.00013 -0.00079 -0.00066 -0.00829 D9 3.13410 0.00000 -0.00004 0.00026 0.00022 3.13432 D10 0.00696 0.00000 0.00018 0.00010 0.00028 0.00724 D11 -3.13152 0.00001 0.00283 -0.00166 0.00117 -3.13034 D12 -0.00037 -0.00002 0.00047 -0.00100 -0.00053 -0.00090 D13 3.12053 0.00000 0.00036 0.00028 0.00063 3.12116 D14 0.00506 0.00003 -0.00037 0.00112 0.00075 0.00581 D15 -3.13666 0.00000 -0.00020 0.00009 -0.00011 -3.13678 D16 -0.00440 0.00001 -0.00042 0.00058 0.00016 -0.00424 D17 3.13422 0.00000 -0.00296 0.00227 -0.00069 3.13352 D18 -3.12249 -0.00002 -0.00029 -0.00086 -0.00115 -3.12365 D19 0.01613 -0.00003 -0.00283 0.00082 -0.00201 0.01412 D20 -0.82763 -0.00004 -0.00030 -0.00180 -0.00209 -0.82973 D21 -2.97711 -0.00005 0.00072 -0.00290 -0.00217 -2.97928 D22 1.23380 -0.00005 0.00031 -0.00279 -0.00247 1.23133 D23 2.28833 -0.00002 -0.00044 -0.00022 -0.00066 2.28767 D24 0.13885 -0.00003 0.00058 -0.00132 -0.00074 0.13811 D25 -1.93342 -0.00002 0.00017 -0.00121 -0.00104 -1.93447 D26 -0.00500 0.00004 -0.00032 0.00094 0.00062 -0.00438 D27 -3.13280 0.00003 -0.00038 0.00122 0.00084 -3.13196 D28 -0.00267 0.00000 0.00005 0.00015 0.00020 -0.00248 D29 -3.13427 -0.00002 0.00040 -0.00084 -0.00044 -3.13470 D30 1.16746 0.00010 0.00243 -0.00056 0.00188 1.16933 D31 -1.32937 0.00010 0.00229 0.00043 0.00271 -1.32666 D32 -2.63404 0.00005 0.00214 0.00009 0.00223 -2.63182 D33 -3.00850 0.00006 0.00142 0.00049 0.00191 -3.00658 D34 0.77786 0.00006 0.00128 0.00147 0.00275 0.78061 D35 -0.52682 0.00001 0.00113 0.00114 0.00226 -0.52455 D36 -0.91023 0.00002 0.00238 -0.00047 0.00191 -0.90832 D37 2.87612 0.00002 0.00224 0.00052 0.00275 2.87887 D38 1.57145 -0.00003 0.00209 0.00018 0.00226 1.57371 D39 -0.03021 0.00001 -0.00079 0.00067 -0.00011 -0.03033 D40 -2.58724 0.00000 -0.00099 0.00126 0.00028 -2.58696 D41 2.45562 0.00004 -0.00138 0.00028 -0.00111 2.45451 D42 -0.10140 0.00004 -0.00158 0.00087 -0.00072 -0.10212 D43 0.07615 -0.00002 -0.00153 0.00091 -0.00061 0.07554 D44 2.67059 -0.00001 0.00004 -0.00001 0.00004 2.67063 D45 -2.39508 0.00001 -0.00088 0.00008 -0.00080 -2.39588 D46 0.19936 0.00002 0.00068 -0.00084 -0.00015 0.19921 D47 -2.91747 0.00001 0.00337 0.00067 0.00404 -2.91344 D48 0.24158 0.00003 0.00405 0.00065 0.00470 0.24628 D49 -0.28834 0.00002 0.00312 0.00020 0.00332 -0.28502 D50 2.87071 0.00003 0.00380 0.00018 0.00398 2.87469 D51 2.25765 0.00007 0.00407 0.00084 0.00491 2.26255 D52 -0.86649 0.00008 0.00475 0.00082 0.00557 -0.86092 D53 0.08889 -0.00004 -0.00412 -0.00196 -0.00608 0.08281 D54 3.11302 -0.00004 -0.00328 -0.00149 -0.00478 3.10823 D55 -2.49290 -0.00003 -0.00377 -0.00140 -0.00517 -2.49807 D56 0.53122 -0.00003 -0.00293 -0.00093 -0.00387 0.52736 D57 1.25138 -0.00004 -0.00499 -0.00171 -0.00670 1.24468 D58 -2.00768 -0.00004 -0.00415 -0.00124 -0.00540 -2.01308 D59 -0.21667 0.00000 -0.00171 0.00027 -0.00145 -0.21812 D60 -2.55890 -0.00003 0.00026 -0.00137 -0.00110 -2.56000 D61 2.27898 0.00004 -0.00008 0.00065 0.00057 2.27955 D62 -0.06324 0.00001 0.00190 -0.00099 0.00091 -0.06233 D63 3.13486 -0.00001 0.00104 -0.00163 -0.00058 3.13427 D64 -0.19878 0.00000 -0.00040 -0.00039 -0.00079 -0.19957 D65 -0.02441 -0.00002 0.00036 -0.00161 -0.00125 -0.02566 D66 2.92514 -0.00001 -0.00107 -0.00038 -0.00145 2.92368 D67 -2.83507 0.00005 -0.00327 0.00223 -0.00104 -2.83611 D68 0.48945 0.00001 -0.00295 0.00062 -0.00233 0.48712 D69 0.49481 0.00002 -0.00188 0.00099 -0.00088 0.49393 D70 -2.46386 -0.00002 -0.00156 -0.00062 -0.00216 -2.46602 D71 -0.25642 -0.00008 0.00189 -0.00182 0.00008 -0.25635 D72 2.68988 -0.00005 0.00160 -0.00018 0.00144 2.69132 D73 2.75353 0.00005 0.00153 0.00220 0.00373 2.75726 D74 -0.26692 0.00006 0.00069 0.00173 0.00242 -0.26450 D75 -0.07265 0.00001 0.00426 -0.00106 0.00320 -0.06945 D76 3.05342 0.00002 0.00433 -0.00138 0.00295 3.05637 D77 1.25701 -0.00003 0.00465 -0.00156 0.00310 1.26011 D78 -1.90010 -0.00002 0.00472 -0.00187 0.00285 -1.89725 D79 -2.68942 0.00001 0.00242 0.00019 0.00261 -2.68681 D80 0.43665 0.00002 0.00249 -0.00012 0.00236 0.43902 D81 0.00905 -0.00004 0.00025 -0.00117 -0.00092 0.00813 D82 3.13977 -0.00002 -0.00015 -0.00008 -0.00023 3.13953 D83 -3.12179 -0.00000 0.00090 -0.00087 0.00004 -3.12175 D84 0.00892 0.00002 0.00051 0.00022 0.00073 0.00965 D85 -2.95619 0.00001 0.00049 0.00054 0.00103 -2.95516 D86 0.18590 0.00002 0.00059 0.00053 0.00112 0.18702 D87 0.19674 -0.00001 0.00091 -0.00060 0.00031 0.19705 D88 -2.94436 -0.00001 0.00100 -0.00060 0.00040 -2.94396 D89 -3.13248 0.00000 0.00030 -0.00007 0.00022 -3.13225 D90 0.02139 0.00000 0.00069 -0.00030 0.00038 0.02177 D91 0.00862 0.00000 0.00020 -0.00007 0.00013 0.00875 D92 -3.12070 0.00000 0.00059 -0.00030 0.00029 -3.12041 D93 3.13438 -0.00000 -0.00036 0.00015 -0.00021 3.13417 D94 -0.00602 -0.00000 -0.00055 0.00019 -0.00036 -0.00638 D95 -0.00673 -0.00000 -0.00026 0.00014 -0.00012 -0.00685 D96 3.13606 -0.00000 -0.00045 0.00018 -0.00027 3.13579 D97 -0.00469 -0.00000 0.00002 -0.00002 -0.00001 -0.00469 D98 -3.14011 -0.00000 0.00010 -0.00010 0.00000 -3.14011 D99 3.12484 -0.00000 -0.00037 0.00021 -0.00017 3.12467 D100 -0.01059 -0.00000 -0.00029 0.00013 -0.00016 -0.01075 D101 -0.00124 -0.00000 -0.00017 0.00004 -0.00013 -0.00137 D102 -3.13939 -0.00000 -0.00007 -0.00010 -0.00017 -3.13956 D103 3.13420 -0.00000 -0.00025 0.00012 -0.00013 3.13406 D104 -0.00395 -0.00000 -0.00014 -0.00003 -0.00017 -0.00413 D105 0.00310 0.00000 0.00011 0.00003 0.00014 0.00324 D106 -3.14013 0.00000 0.00019 -0.00011 0.00008 -3.14005 D107 3.14125 0.00000 0.00000 0.00018 0.00018 3.14143 D108 -0.00199 0.00000 0.00008 0.00004 0.00012 -0.00186 D109 0.00094 -0.00000 0.00011 -0.00013 -0.00002 0.00092 D110 3.14133 0.00000 0.00030 -0.00017 0.00014 3.14147 D111 -3.13900 0.00000 0.00003 0.00001 0.00004 -3.13896 D112 0.00138 0.00000 0.00022 -0.00003 0.00020 0.00158 Item Value Threshold Converged? Maximum Force 0.000477 0.000002 NO RMS Force 0.000082 0.000001 NO Maximum Displacement 0.018628 0.000006 NO RMS Displacement 0.003763 0.000004 NO Predicted change in Energy=-4.949678D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.697785 5.255081 7.294018 2 9 0 -1.108437 8.023869 3.915497 3 9 0 3.901956 9.705677 3.979196 4 8 0 3.118354 5.637357 4.846276 5 1 0 3.292489 5.420497 3.908583 6 7 0 5.264146 7.450836 0.931305 7 7 0 4.377824 6.037402 2.444498 8 7 0 4.974050 7.082038 3.067214 9 7 0 2.056996 7.509330 8.466474 10 7 0 -0.508679 9.400947 15.386130 11 6 0 4.575924 6.308163 1.166624 12 6 0 5.491516 7.911511 2.150002 13 6 0 4.954966 7.174782 4.517225 14 6 0 3.553427 6.928030 5.044204 15 6 0 2.441311 8.028833 4.937383 16 6 0 1.078459 7.557486 4.600284 17 6 0 0.129038 8.437712 4.231968 18 6 0 0.370181 9.856848 4.406180 19 6 0 1.658122 10.256612 4.358866 20 6 0 2.675703 9.396406 4.451189 21 6 0 3.100385 7.550423 6.296672 22 6 0 2.319814 6.881391 7.357141 23 6 0 1.043330 5.475770 8.863462 24 6 0 1.333133 6.725505 9.336613 25 6 0 0.938736 7.283523 10.644803 26 6 0 0.400095 6.472784 11.651586 27 6 0 0.024106 7.012609 12.870995 28 6 0 0.189010 8.382905 13.103012 29 6 0 0.732627 9.202287 12.107990 30 6 0 1.103148 8.651568 10.891064 31 6 0 -0.196671 8.946680 14.365685 32 1 0 4.211162 5.657231 0.385486 33 1 0 6.011216 8.821503 2.409771 34 1 0 0.851194 6.501857 4.669858 35 1 0 -0.456825 10.484801 4.732253 36 1 0 3.738746 8.327057 6.705225 37 1 0 0.480807 4.685272 9.338216 38 1 0 0.280682 5.406638 11.493157 39 1 0 -0.390799 6.377788 13.645564 40 1 0 0.860990 10.263286 12.289924 41 1 0 1.524715 9.279916 10.115669 42 1 0 5.334168 8.153379 4.798841 43 1 0 5.606098 6.402402 4.934896 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.191867 0.000000 3 F 5.971115 5.285506 0.000000 4 O 2.855800 4.942424 4.232857 0.000000 5 H 3.745878 5.113291 4.328880 0.978068 0.000000 6 N 7.617373 7.059999 4.028586 4.818726 4.107784 7 N 5.595755 6.017388 4.004745 2.741320 1.924077 8 N 5.651332 6.213154 2.977344 2.948859 2.509236 9 N 2.566189 5.567415 5.325738 4.211484 5.163723 10 N 9.356226 11.568555 12.233753 11.764714 12.728980 11 C 6.851103 6.543081 4.461826 4.014265 3.154916 12 C 6.921698 6.832933 3.015241 4.251301 3.759451 13 C 4.690954 6.152063 2.793516 2.417662 2.492346 14 C 3.362116 4.920144 2.995169 1.376335 1.905355 15 C 3.714870 3.693912 2.421448 2.487136 2.930248 16 C 3.597338 2.338581 3.601751 2.812220 3.153902 17 C 4.686818 1.342671 3.988300 4.141905 4.383559 18 C 5.592710 2.405596 3.560703 5.054725 5.335606 19 C 5.799310 3.582676 2.341467 4.869020 5.124638 20 C 5.117477 4.060855 1.349860 3.805586 4.059889 21 C 2.868899 4.858841 3.264710 2.400790 3.205691 22 C 1.742351 4.990298 4.678705 2.913714 3.869477 23 C 1.714693 5.967015 7.065402 4.524336 5.441745 24 C 2.543091 6.085681 6.646969 4.953202 5.916555 25 C 3.989799 7.072665 7.686210 6.409642 7.374800 26 C 4.706932 8.032971 9.032176 7.375576 8.332307 27 C 6.082169 9.083295 10.067494 8.709868 9.671709 28 C 6.767873 9.285619 9.938799 9.181110 10.146180 29 C 6.299707 8.479100 8.739300 8.434034 9.385367 30 C 4.982816 7.344634 7.531161 7.048829 7.999254 31 C 8.199107 10.530401 11.191693 10.609438 11.574074 32 H 7.362512 6.808824 5.422202 4.592740 3.648591 33 H 7.428385 7.320717 2.773776 4.944086 4.604862 34 H 3.026116 2.593403 4.477569 2.432796 2.776472 35 H 6.209264 2.673551 4.491448 6.024336 6.354759 36 H 3.734867 5.600865 3.059162 3.327922 4.058133 37 H 2.446317 6.563369 8.101100 5.295342 6.158492 38 H 4.434402 8.136368 9.383761 7.230951 8.160694 39 H 6.779735 9.894382 11.087888 9.502098 10.454272 40 H 7.123301 8.889582 8.867165 9.050017 9.980564 41 H 4.918432 6.852247 6.594608 6.601093 7.519844 42 H 5.277245 6.504171 2.265542 3.352976 3.525572 43 H 4.707091 6.982358 3.837849 2.604231 2.714819 6 7 8 9 10 6 N 0.000000 7 N 2.252357 0.000000 8 N 2.186841 1.354446 0.000000 9 N 8.189505 6.619442 6.151731 0.000000 10 N 15.686631 14.236473 13.681862 7.618565 0.000000 11 C 1.354521 1.321180 2.090365 7.815088 15.414695 12 C 1.322551 2.199845 1.340550 7.201076 14.608758 13 C 3.609795 2.433706 1.453100 4.909859 12.366904 14 C 4.485067 2.869028 2.439340 3.780098 11.382945 15 C 4.934688 3.732340 3.287662 3.587766 10.943557 16 C 5.567114 4.224201 4.213310 3.988393 11.056755 17 C 6.183659 5.196991 5.164170 4.744466 11.213823 18 C 6.466417 5.873463 5.539676 4.984193 11.024498 19 C 5.711739 5.372459 4.768822 4.957731 11.270658 20 C 4.782768 4.266958 3.543175 4.479550 11.389172 21 C 5.786099 4.331320 3.762899 2.407984 9.953292 22 C 7.091172 5.392753 5.048633 1.301538 8.877680 23 C 9.199744 7.255162 7.185203 2.306618 7.769230 24 C 9.307425 7.566034 7.258702 1.376772 6.866361 25 C 10.634341 8.979150 8.587445 2.458986 5.390610 26 C 11.812705 10.039042 9.745959 3.736936 4.831855 27 C 13.046312 11.340975 10.982754 4.876390 3.509120 28 C 13.220295 11.689802 11.194021 5.074445 2.595343 29 C 12.186900 10.802178 10.208858 4.228558 3.510912 30 C 10.860592 9.428777 8.869044 2.844849 4.833754 31 C 14.578773 13.095977 12.564581 6.476549 1.159747 32 H 2.150283 2.100437 3.131091 8.565808 16.165136 33 H 2.150047 3.228063 2.129245 7.351279 14.533776 34 H 5.861014 4.195839 4.461280 4.108923 11.184473 35 H 7.508772 6.956077 6.621598 5.396030 10.708993 36 H 6.035956 4.879010 4.038710 2.568843 9.723783 37 H 10.060061 8.033576 8.078315 3.349568 7.732653 38 H 11.856069 9.953023 9.789340 4.091139 5.633190 39 H 13.956440 12.178650 11.881880 5.839098 3.490408 40 H 12.502635 11.276463 10.587539 4.861427 3.493724 41 H 10.083720 8.803465 8.149190 2.477527 5.650407 42 H 3.931450 3.306793 2.067847 4.960462 12.156725 43 H 4.152696 2.800708 2.085576 5.127715 12.474376 11 12 13 14 15 11 C 0.000000 12 C 2.091904 0.000000 13 C 3.481555 2.536612 0.000000 14 C 4.057754 3.619369 1.517533 0.000000 15 C 4.662178 4.133644 2.687824 1.568433 0.000000 16 C 5.057973 5.060068 3.896238 2.592054 1.480935 17 C 5.805696 5.776473 4.996593 3.829531 2.451815 18 C 6.385621 5.924757 5.312821 4.372426 2.813076 19 C 5.856127 5.007343 4.515742 3.891186 2.431268 20 C 4.892489 3.927999 3.183554 2.686066 1.470231 21 C 5.480677 4.800288 2.597500 1.470135 1.584589 22 C 6.613707 6.183456 3.885257 2.621765 2.680786 23 C 8.509607 8.413663 6.089114 4.795453 4.887389 24 C 8.799919 8.387260 6.045330 4.836889 4.720163 25 C 10.198840 9.658354 7.327287 6.191097 5.948769 26 C 11.287120 10.875321 8.493454 7.335411 7.188072 27 C 12.578060 12.068151 9.701811 8.586146 8.355703 28 C 12.885144 12.178144 9.893919 8.853267 8.477955 29 C 11.952422 11.111915 8.919565 7.938906 7.464195 30 C 10.588505 9.808752 7.592313 6.569643 6.133905 31 C 14.281269 13.514805 11.254828 10.248326 9.833324 32 H 1.080250 3.136017 4.464020 4.873520 5.429239 33 H 3.149977 1.079655 2.875538 4.070161 4.445376 34 H 5.117009 5.465289 4.161378 2.761126 2.220742 35 H 7.448931 6.976575 6.347436 5.369363 3.804346 36 H 5.954234 4.898463 2.755771 2.179590 2.213039 37 H 9.283247 9.337357 7.032617 5.736679 5.864324 38 H 11.220478 10.987343 8.581310 7.390161 7.383928 39 H 13.431200 13.003918 10.608439 9.478559 9.304795 40 H 12.376249 11.392569 9.312054 8.418646 7.845384 41 H 9.910933 9.003327 6.894982 5.946999 5.405553 42 H 4.144002 2.664508 1.086625 2.175483 2.898850 43 H 3.907686 3.169569 1.093157 2.121719 3.558253 16 17 18 19 20 16 C 0.000000 17 C 1.346052 0.000000 18 C 2.413794 1.449982 0.000000 19 C 2.771204 2.379621 1.349386 0.000000 20 C 2.440296 2.729955 2.351481 1.335645 0.000000 21 C 2.639313 3.725479 4.043214 3.627488 2.644582 22 C 3.098117 4.121692 4.621968 4.562850 3.859600 23 C 4.744414 5.573129 6.286043 6.597408 6.124066 24 C 4.815586 5.517146 5.919608 6.111652 5.727440 25 C 6.052338 6.565990 6.772420 6.990692 6.770685 26 C 7.166424 7.680180 7.996793 8.311664 8.097634 27 C 8.355430 8.756410 8.936585 9.254723 9.143663 28 C 8.588878 8.871416 8.822711 9.062513 9.058966 29 C 7.693545 7.936034 7.738069 7.875091 7.901888 30 C 6.385259 6.733364 6.636540 6.749353 6.670809 31 C 9.945797 10.151717 10.017060 10.261218 10.331990 32 H 5.584739 6.260210 6.968206 6.592425 5.733150 33 H 5.543300 6.169904 6.072797 4.980756 3.952663 34 H 1.082054 2.112059 3.399539 3.853055 3.428565 35 H 3.308124 2.187257 1.088388 2.159743 3.328113 36 H 3.478526 4.377127 4.355813 3.682061 2.711872 37 H 5.572684 6.346520 7.147197 7.564378 7.134100 38 H 7.264592 7.869897 8.368849 8.735999 8.440597 39 H 9.239454 9.650353 9.901978 10.270643 10.151454 40 H 8.154705 8.294525 7.909457 7.971019 8.092616 41 H 5.795290 6.105339 5.853552 5.840592 5.781408 42 H 4.301811 5.243622 5.262809 4.257990 2.955236 43 H 4.684624 5.885133 6.295043 5.547365 4.217256 21 22 23 24 25 21 C 0.000000 22 C 1.476986 0.000000 23 C 3.888968 2.423672 0.000000 24 C 3.611774 2.217239 1.367368 0.000000 25 C 4.863147 3.588566 2.540096 1.475905 0.000000 26 C 6.093273 4.721710 3.030087 2.508691 1.400373 27 C 7.278355 5.974118 4.411464 3.779925 2.421957 28 C 7.449523 6.309509 5.211054 4.271037 2.795268 29 C 6.488941 5.520534 4.950801 3.765049 2.421788 30 C 5.129318 4.135506 3.768347 2.485745 1.399722 31 C 8.827745 7.727730 6.622634 5.706618 4.230864 32 H 6.305563 7.326645 9.052301 9.462924 10.890692 33 H 5.019619 6.470467 8.804768 8.617355 9.793425 34 H 2.967301 3.085835 4.321583 4.696901 6.026494 35 H 4.869469 5.252079 6.663914 6.207769 6.866879 36 H 1.085163 2.127983 4.478067 3.908470 4.944622 37 H 4.931761 3.482749 1.080143 2.211110 2.944108 38 H 6.288879 4.841445 2.738925 2.738201 2.162276 39 H 8.220076 6.866244 5.073349 4.654021 3.404789 40 H 6.949358 6.156113 5.890178 4.632587 3.404622 41 H 4.478685 3.740934 4.033768 2.677434 2.146844 42 H 2.756236 4.153213 6.488607 6.215986 7.365578 43 H 3.074245 4.110519 6.091891 6.143105 7.427226 26 27 28 29 30 26 C 0.000000 27 C 1.385545 0.000000 28 C 2.408268 1.399549 0.000000 29 C 2.787305 2.424638 1.398919 0.000000 30 C 2.412422 2.787588 2.408432 1.386178 0.000000 31 C 3.720567 2.454277 1.435596 2.454815 3.721507 32 H 11.921173 13.238444 13.614054 12.731250 11.357507 33 H 11.064010 12.188305 12.183425 11.048256 9.800527 34 H 6.996346 8.258546 8.665732 7.914050 6.586967 35 H 8.044114 8.861520 8.654749 7.580313 6.612505 36 H 6.249112 7.317311 7.316790 6.244410 4.957108 37 H 2.924619 4.255067 5.285009 5.304572 4.304666 38 H 1.084447 2.131527 3.384996 3.871592 3.401255 39 H 2.147204 1.084021 2.156626 3.406466 3.871592 40 H 3.871408 3.406599 2.156038 1.084110 2.147809 41 H 3.391726 3.870960 3.393074 2.145408 1.083410 42 H 8.609855 9.729223 9.771622 8.700463 7.434036 43 H 8.498315 9.721762 9.999268 9.112813 7.798156 31 32 33 34 35 31 C 0.000000 32 H 15.023163 0.000000 33 H 13.472097 4.165399 0.000000 34 H 10.054066 5.509866 6.092173 0.000000 35 H 9.758920 7.999370 7.070788 4.192690 0.000000 36 H 8.634470 6.876791 4.884621 3.976434 5.113834 37 H 6.625256 9.747390 9.782493 5.023020 7.465158 38 H 4.583795 11.785237 11.269792 6.934147 8.487725 39 H 2.674970 14.054427 13.160569 9.062077 9.814226 40 H 2.675982 13.196781 11.234811 8.497873 7.674901 41 H 4.597483 10.724612 8.928588 6.150455 5.861692 42 H 11.078990 5.193226 2.571466 4.779248 6.243042 43 H 11.361570 4.816457 3.520288 4.763323 7.312051 36 37 38 39 40 36 H 0.000000 37 H 5.550621 0.000000 38 H 6.588728 2.281269 0.000000 39 H 8.307893 4.709305 2.454969 0.000000 40 H 6.574140 6.322290 4.955665 4.301375 0.000000 41 H 4.176242 4.775451 4.295040 4.954967 2.476879 42 H 2.491955 7.495919 8.825881 10.686088 8.976489 43 H 3.213311 6.971827 8.506609 10.575402 9.566552 41 42 43 41 H 0.000000 42 H 6.636993 0.000000 43 H 7.195706 1.777182 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3250628 0.0642863 0.0619131 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.1563951573 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.1222679656 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ 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-94797.chk" B after Tr= 0.001555 0.000485 -0.000263 Rot= 1.000000 -0.000014 0.000050 0.000009 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= 36331200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1310. Iteration 1 A*A^-1 deviation from orthogonality is 2.83D-15 for 1222 241. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 250. Iteration 1 A^-1*A deviation from orthogonality is 1.72D-15 for 1183 222. Error on total polarization charges = 0.00838 SCF Done: E(RwB97XD) = -1754.31091908 A.U. after 10 cycles NFock= 10 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 -0.000023623 -0.000034840 0.000028339 2 9 0.000171199 0.000051338 0.000016427 3 9 0.000204088 0.000077862 -0.000014444 4 8 -0.000059398 -0.000098337 -0.000202885 5 1 0.000029722 -0.000051302 0.000160222 6 7 -0.000014484 0.000082279 0.000083823 7 7 -0.000016559 -0.000042745 -0.000117593 8 7 -0.000006269 0.000176350 0.000146598 9 7 0.000049083 0.000058528 -0.000078432 10 7 -0.000015230 0.000066592 0.000075843 11 6 -0.000030127 -0.000192283 -0.000037388 12 6 0.000041424 0.000107735 -0.000131530 13 6 0.000215828 -0.000055959 0.000002807 14 6 0.000039380 0.000217103 0.000049390 15 6 -0.000179155 -0.000104339 0.000172648 16 6 0.000218484 0.000084019 0.000065899 17 6 -0.000341050 -0.000071896 -0.000171270 18 6 -0.000028008 0.000051290 0.000137722 19 6 0.000163623 -0.000148467 -0.000228973 20 6 -0.000341074 0.000078177 0.000099848 21 6 0.000062066 0.000015886 -0.000184877 22 6 0.000028224 0.000118728 0.000017357 23 6 -0.000044644 -0.000101834 0.000015426 24 6 -0.000040117 -0.000089110 0.000035585 25 6 -0.000011379 -0.000071837 -0.000026260 26 6 -0.000034576 -0.000105328 0.000056436 27 6 -0.000041533 -0.000132851 0.000041173 28 6 0.000002909 0.000079398 0.000041197 29 6 0.000056297 0.000091424 -0.000096463 30 6 0.000006700 0.000186399 0.000064597 31 6 0.000026842 -0.000150551 -0.000163566 32 1 -0.000005455 0.000010941 0.000039674 33 1 -0.000013502 -0.000050716 0.000037977 34 1 -0.000007443 0.000026376 0.000055760 35 1 0.000002132 -0.000033350 0.000033318 36 1 -0.000004422 -0.000043903 -0.000030358 37 1 0.000016633 0.000051067 0.000003345 38 1 0.000001736 0.000058774 0.000021515 39 1 0.000016723 -0.000001892 -0.000040528 40 1 0.000003100 -0.000019746 -0.000020393 41 1 -0.000023793 -0.000013241 0.000046953 42 1 0.000043453 -0.000104876 0.000007914 43 1 -0.000117809 0.000029139 -0.000012838 ------------------------------------------------------------------- Cartesian Forces: Max 0.000341074 RMS 0.000099352 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000209112 RMS 0.000052104 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= -4.98D-06 DEPred=-4.95D-06 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 2.26D-02 DXNew= 3.0294D-01 6.7767D-02 Trust test= 1.01D+00 RLast= 2.26D-02 DXMaxT set to 1.80D-01 ITU= 1 1 1 1 1 -1 1 0 Eigenvalues --- 0.00258 0.00897 0.01041 0.01089 0.01119 Eigenvalues --- 0.01447 0.01584 0.01603 0.01612 0.01673 Eigenvalues --- 0.01788 0.01841 0.01854 0.02035 0.02097 Eigenvalues --- 0.02102 0.02105 0.02153 0.02158 0.02169 Eigenvalues --- 0.02187 0.02188 0.02213 0.02214 0.02217 Eigenvalues --- 0.02249 0.02377 0.02402 0.02467 0.02485 Eigenvalues --- 0.02504 0.02554 0.02691 0.02722 0.02899 Eigenvalues --- 0.04170 0.04586 0.05060 0.05596 0.06128 Eigenvalues --- 0.06524 0.09172 0.09180 0.10948 0.12398 Eigenvalues --- 0.12847 0.15713 0.15845 0.15991 0.15999 Eigenvalues --- 0.16000 0.16001 0.16002 0.16005 0.16229 Eigenvalues --- 0.16758 0.17502 0.17865 0.20493 0.20888 Eigenvalues --- 0.22010 0.22770 0.22940 0.23184 0.23370 Eigenvalues --- 0.23853 0.24207 0.24307 0.24593 0.24716 Eigenvalues --- 0.24859 0.24999 0.25017 0.25588 0.25863 Eigenvalues --- 0.28123 0.30124 0.30595 0.30768 0.31206 Eigenvalues --- 0.32383 0.33373 0.33842 0.34514 0.34959 Eigenvalues --- 0.35014 0.35115 0.35218 0.35310 0.35376 Eigenvalues --- 0.35396 0.35427 0.35520 0.35630 0.35758 Eigenvalues --- 0.35903 0.35960 0.36674 0.37301 0.40184 Eigenvalues --- 0.41382 0.41979 0.42543 0.45818 0.46366 Eigenvalues --- 0.46729 0.47557 0.47962 0.48558 0.49197 Eigenvalues --- 0.50058 0.50883 0.52083 0.52847 0.54181 Eigenvalues --- 0.54687 0.56638 0.57307 0.58638 0.61252 Eigenvalues --- 0.62550 0.64832 1.29011 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 8 7 6 5 4 3 2 1 RFO step: Lambda=-7.22113617D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.79291 -0.31510 -0.24323 -0.29272 -0.20779 RFO-DIIS coefs: 0.10880 0.12486 0.03227 Iteration 1 RMS(Cart)= 0.00436688 RMS(Int)= 0.00000664 Iteration 2 RMS(Cart)= 0.00001013 RMS(Int)= 0.00000292 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000292 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29257 0.00008 -0.00010 0.00025 0.00015 3.29271 R2 3.24030 -0.00003 0.00045 -0.00033 0.00012 3.24042 R3 2.53728 -0.00018 -0.00111 0.00039 -0.00072 2.53656 R4 2.55087 0.00021 0.00149 -0.00047 0.00102 2.55189 R5 1.84828 -0.00014 0.00131 -0.00097 0.00034 1.84863 R6 2.60090 0.00016 -0.00040 0.00036 -0.00003 2.60087 R7 2.55967 0.00011 -0.00060 0.00049 -0.00011 2.55956 R8 2.49926 -0.00001 -0.00106 0.00048 -0.00058 2.49868 R9 2.55953 0.00013 0.00082 -0.00041 0.00041 2.55994 R10 2.49667 -0.00006 0.00008 -0.00012 -0.00004 2.49663 R11 2.53327 0.00004 0.00086 -0.00037 0.00050 2.53377 R12 2.74596 -0.00003 -0.00056 0.00024 -0.00032 2.74564 R13 2.45955 -0.00001 -0.00055 0.00030 -0.00025 2.45930 R14 2.60172 0.00014 -0.00007 0.00024 0.00017 2.60189 R15 2.19161 0.00010 -0.00022 0.00019 -0.00003 2.19157 R16 2.04138 -0.00003 0.00023 -0.00024 -0.00001 2.04136 R17 2.04025 -0.00004 0.00025 -0.00026 -0.00001 2.04025 R18 2.86772 0.00007 0.00038 0.00001 0.00039 2.86812 R19 2.05342 -0.00008 0.00013 -0.00023 -0.00011 2.05332 R20 2.06577 -0.00009 0.00043 -0.00049 -0.00006 2.06571 R21 2.96391 0.00009 0.00038 0.00060 0.00098 2.96488 R22 2.77815 -0.00008 -0.00022 -0.00030 -0.00052 2.77763 R23 2.79856 -0.00011 -0.00052 -0.00028 -0.00080 2.79776 R24 2.77833 0.00004 -0.00005 -0.00024 -0.00029 2.77804 R25 2.99444 -0.00010 0.00086 -0.00040 0.00045 2.99489 R26 2.54367 0.00010 0.00051 -0.00008 0.00044 2.54411 R27 2.04479 -0.00002 0.00014 -0.00015 -0.00001 2.04477 R28 2.74007 0.00001 -0.00083 0.00012 -0.00071 2.73936 R29 2.54997 0.00006 0.00022 0.00033 0.00054 2.55051 R30 2.05675 -0.00001 0.00041 -0.00022 0.00019 2.05695 R31 2.52400 -0.00014 -0.00018 0.00023 0.00005 2.52405 R32 2.79110 0.00003 -0.00000 0.00007 0.00006 2.79116 R33 2.05066 -0.00005 0.00027 -0.00027 -0.00000 2.05066 R34 2.58395 -0.00001 -0.00006 0.00006 -0.00000 2.58395 R35 2.04118 -0.00004 0.00031 -0.00029 0.00002 2.04119 R36 2.78906 0.00000 -0.00024 0.00015 -0.00008 2.78897 R37 2.64632 0.00007 -0.00028 0.00028 0.00000 2.64632 R38 2.64509 0.00015 0.00011 0.00021 0.00032 2.64541 R39 2.61830 -0.00007 -0.00025 0.00002 -0.00023 2.61807 R40 2.04931 -0.00006 0.00042 -0.00039 0.00003 2.04934 R41 2.64476 0.00009 0.00003 0.00015 0.00019 2.64495 R42 2.04850 -0.00003 0.00033 -0.00027 0.00006 2.04856 R43 2.64357 0.00008 -0.00007 0.00017 0.00011 2.64368 R44 2.71288 -0.00011 0.00009 -0.00029 -0.00020 2.71268 R45 2.61950 -0.00011 -0.00025 -0.00005 -0.00030 2.61919 R46 2.04867 -0.00002 0.00036 -0.00025 0.00010 2.04877 R47 2.04735 -0.00005 0.00015 -0.00020 -0.00006 2.04729 A1 1.55376 0.00005 -0.00000 0.00009 0.00009 1.55385 A2 1.86452 0.00011 -0.00047 0.00053 0.00005 1.86457 A3 1.79375 0.00007 0.00131 -0.00083 0.00048 1.79423 A4 1.79325 0.00005 0.00055 -0.00046 0.00008 1.79333 A5 1.90983 -0.00002 -0.00069 0.00047 -0.00022 1.90961 A6 2.09697 -0.00005 -0.00006 -0.00036 -0.00042 2.09654 A7 2.27618 0.00007 0.00077 -0.00011 0.00066 2.27684 A8 1.94999 -0.00003 0.00037 -0.00031 0.00005 1.95004 A9 2.00105 -0.00006 -0.00085 0.00065 -0.00020 2.00085 A10 2.15829 0.00005 0.00027 -0.00010 0.00017 2.15845 A11 2.12385 0.00001 0.00059 -0.00055 0.00004 2.12388 A12 1.92686 -0.00003 -0.00032 0.00018 -0.00014 1.92673 A13 2.21186 0.00006 -0.00013 0.00029 0.00016 2.21202 A14 2.14445 -0.00003 0.00044 -0.00047 -0.00003 2.14442 A15 1.92653 -0.00011 -0.00027 -0.00028 -0.00056 1.92597 A16 1.88758 0.00001 -0.00009 0.00042 0.00033 1.88791 A17 1.90535 0.00008 0.00001 0.00018 0.00020 1.90554 A18 1.95923 0.00007 0.00002 0.00054 0.00055 1.95978 A19 1.87816 -0.00004 -0.00029 -0.00048 -0.00077 1.87739 A20 1.90650 -0.00002 0.00064 -0.00039 0.00024 1.90674 A21 1.97631 -0.00006 -0.00108 0.00023 -0.00084 1.97547 A22 2.00891 -0.00006 -0.00000 -0.00011 -0.00012 2.00879 A23 2.00657 -0.00000 0.00053 -0.00032 0.00021 2.00678 A24 2.11425 0.00014 0.00041 0.00013 0.00053 2.11478 A25 2.10786 0.00005 0.00059 0.00008 0.00067 2.10853 A26 2.03157 0.00000 -0.00127 0.00020 -0.00108 2.03050 A27 2.16799 0.00003 -0.00049 0.00007 -0.00042 2.16757 A28 1.94711 -0.00004 0.00121 -0.00034 0.00088 1.94799 A29 2.07366 -0.00000 -0.00018 0.00021 0.00003 2.07368 A30 2.09232 0.00005 0.00016 0.00019 0.00035 2.09266 A31 2.09815 0.00009 -0.00028 0.00047 0.00019 2.09835 A32 2.08191 -0.00005 0.00053 -0.00041 0.00012 2.08203 A33 2.10298 -0.00004 -0.00026 -0.00006 -0.00032 2.10266 A34 2.10949 0.00005 0.00045 -0.00022 0.00023 2.10972 A35 2.07518 0.00005 -0.00015 0.00020 0.00005 2.07523 A36 2.08271 -0.00010 -0.00038 -0.00004 -0.00041 2.08230 A37 2.03139 -0.00002 0.00181 -0.00046 0.00135 2.03274 A38 2.06498 -0.00001 -0.00094 0.00017 -0.00076 2.06422 A39 2.17102 0.00003 -0.00064 0.00021 -0.00043 2.17059 A40 2.13406 0.00005 -0.00145 0.00006 -0.00139 2.13267 A41 2.06414 0.00000 -0.00073 -0.00007 -0.00080 2.06334 A42 2.11808 -0.00002 -0.00031 -0.00019 -0.00049 2.11759 A43 2.09493 0.00001 0.00111 0.00032 0.00143 2.09637 A44 2.19294 -0.00006 -0.00002 -0.00019 -0.00021 2.19273 A45 2.02913 0.00000 0.00048 -0.00047 0.00001 2.02915 A46 2.13277 -0.00010 -0.00041 -0.00011 -0.00052 2.13225 A47 1.93003 0.00005 -0.00008 0.00002 -0.00006 1.92998 A48 1.94417 0.00004 -0.00008 0.00036 0.00029 1.94446 A49 1.99228 -0.00003 -0.00007 0.00001 -0.00006 1.99222 A50 2.19625 -0.00007 -0.00000 -0.00029 -0.00030 2.19595 A51 2.09456 0.00010 0.00007 0.00027 0.00035 2.09491 A52 1.93206 -0.00004 -0.00015 -0.00001 -0.00017 1.93190 A53 2.10235 0.00005 0.00092 -0.00031 0.00061 2.10296 A54 2.24871 -0.00001 -0.00077 0.00032 -0.00044 2.24827 A55 1.99663 0.00004 -0.00013 0.00022 0.00008 1.99671 A56 2.07766 0.00002 -0.00009 0.00011 0.00002 2.07768 A57 2.20885 -0.00006 0.00023 -0.00033 -0.00010 2.20875 A58 2.11898 -0.00006 0.00022 -0.00030 -0.00008 2.11890 A59 2.08758 0.00002 -0.00015 0.00014 -0.00002 2.08756 A60 2.07663 0.00003 -0.00006 0.00016 0.00010 2.07673 A61 2.10778 -0.00002 0.00007 -0.00011 -0.00003 2.10775 A62 2.10191 0.00002 -0.00038 0.00032 -0.00006 2.10185 A63 2.07342 -0.00001 0.00031 -0.00021 0.00009 2.07352 A64 2.08909 -0.00004 0.00037 -0.00034 0.00003 2.08912 A65 2.09967 -0.00001 0.00032 -0.00025 0.00007 2.09974 A66 2.09442 0.00005 -0.00069 0.00059 -0.00010 2.09431 A67 2.09596 0.00008 -0.00075 0.00069 -0.00007 2.09589 A68 2.09285 -0.00006 0.00027 -0.00030 -0.00003 2.09282 A69 2.09437 -0.00002 0.00049 -0.00039 0.00010 2.09447 A70 2.08932 -0.00004 0.00069 -0.00055 0.00013 2.08945 A71 2.09426 0.00004 -0.00082 0.00064 -0.00018 2.09408 A72 2.09960 0.00000 0.00013 -0.00008 0.00005 2.09965 A73 2.10756 -0.00001 -0.00031 0.00015 -0.00016 2.10740 A74 2.07903 0.00003 -0.00040 0.00034 -0.00005 2.07898 A75 2.09659 -0.00002 0.00071 -0.00050 0.00021 2.09680 A76 3.14046 0.00007 -0.00068 0.00076 0.00008 3.14054 A77 3.14153 0.00001 -0.00011 0.00033 0.00022 3.14175 D1 0.00758 -0.00000 -0.00006 0.00006 -0.00001 0.00757 D2 3.13421 -0.00000 -0.00036 -0.00022 -0.00058 3.13363 D3 -0.00852 0.00000 0.00004 -0.00004 -0.00000 -0.00852 D4 3.12250 -0.00000 -0.00041 0.00008 -0.00033 3.12217 D5 -0.85750 0.00003 -0.00151 0.00153 0.00002 -0.85748 D6 1.67916 0.00010 -0.00233 0.00193 -0.00040 1.67876 D7 2.90377 0.00002 -0.00181 0.00151 -0.00030 2.90348 D8 -0.00829 0.00003 -0.00026 0.00088 0.00062 -0.00766 D9 3.13432 -0.00001 0.00032 -0.00041 -0.00009 3.13423 D10 0.00724 -0.00002 0.00005 -0.00053 -0.00048 0.00675 D11 -3.13034 -0.00002 0.00240 -0.00190 0.00050 -3.12984 D12 -0.00090 0.00001 -0.00030 0.00046 0.00016 -0.00074 D13 3.12116 0.00001 0.00087 0.00013 0.00100 3.12216 D14 0.00581 -0.00002 0.00035 -0.00084 -0.00049 0.00532 D15 -3.13678 0.00001 -0.00022 0.00042 0.00020 -3.13657 D16 -0.00424 0.00001 0.00017 0.00005 0.00022 -0.00402 D17 3.13352 0.00001 -0.00208 0.00136 -0.00072 3.13280 D18 -3.12365 0.00001 -0.00115 0.00043 -0.00072 -3.12437 D19 0.01412 0.00000 -0.00339 0.00173 -0.00166 0.01246 D20 -0.82973 0.00001 -0.00311 0.00080 -0.00231 -0.83203 D21 -2.97928 -0.00002 -0.00289 0.00003 -0.00286 -2.98214 D22 1.23133 -0.00005 -0.00361 0.00015 -0.00346 1.22787 D23 2.28767 0.00001 -0.00168 0.00040 -0.00128 2.28639 D24 0.13811 -0.00002 -0.00146 -0.00036 -0.00183 0.13628 D25 -1.93447 -0.00005 -0.00218 -0.00024 -0.00242 -1.93689 D26 -0.00438 0.00000 0.00007 -0.00005 0.00002 -0.00436 D27 -3.13196 0.00001 0.00035 0.00021 0.00056 -3.13140 D28 -0.00248 -0.00000 -0.00004 0.00001 -0.00002 -0.00250 D29 -3.13470 -0.00000 -0.00046 0.00024 -0.00021 -3.13492 D30 1.16933 0.00005 0.00325 -0.00018 0.00307 1.17241 D31 -1.32666 0.00005 0.00433 -0.00051 0.00382 -1.32284 D32 -2.63182 0.00002 0.00349 -0.00031 0.00318 -2.62863 D33 -3.00658 0.00003 0.00296 0.00053 0.00348 -3.00310 D34 0.78061 0.00004 0.00403 0.00019 0.00422 0.78483 D35 -0.52455 0.00001 0.00320 0.00040 0.00359 -0.52096 D36 -0.90832 0.00003 0.00356 0.00005 0.00362 -0.90471 D37 2.87887 0.00003 0.00464 -0.00028 0.00436 2.88323 D38 1.57371 0.00000 0.00380 -0.00008 0.00372 1.57744 D39 -0.03033 0.00001 0.00034 -0.00052 -0.00018 -0.03051 D40 -2.58696 0.00003 0.00104 -0.00027 0.00077 -2.58619 D41 2.45451 0.00001 -0.00111 -0.00006 -0.00118 2.45334 D42 -0.10212 0.00003 -0.00041 0.00019 -0.00023 -0.10235 D43 0.07554 0.00001 -0.00039 0.00022 -0.00017 0.07537 D44 2.67063 -0.00001 0.00043 -0.00031 0.00012 2.67075 D45 -2.39588 0.00005 -0.00007 0.00016 0.00008 -2.39580 D46 0.19921 0.00004 0.00075 -0.00037 0.00037 0.19958 D47 -2.91344 0.00001 0.00473 0.00052 0.00524 -2.90820 D48 0.24628 0.00001 0.00584 -0.00009 0.00576 0.25203 D49 -0.28502 0.00001 0.00368 0.00040 0.00408 -0.28095 D50 2.87469 0.00002 0.00479 -0.00020 0.00459 2.87928 D51 2.26255 0.00004 0.00561 0.00056 0.00616 2.26871 D52 -0.86092 0.00005 0.00672 -0.00005 0.00667 -0.85425 D53 0.08281 -0.00004 -0.00662 -0.00109 -0.00771 0.07510 D54 3.10823 -0.00004 -0.00577 -0.00060 -0.00638 3.10185 D55 -2.49807 -0.00003 -0.00526 -0.00100 -0.00626 -2.50433 D56 0.52736 -0.00003 -0.00441 -0.00051 -0.00493 0.52243 D57 1.24468 -0.00004 -0.00708 -0.00116 -0.00824 1.23644 D58 -2.01308 -0.00004 -0.00623 -0.00067 -0.00691 -2.01999 D59 -0.21812 -0.00000 -0.00172 0.00010 -0.00163 -0.21975 D60 -2.56000 -0.00001 -0.00105 -0.00040 -0.00145 -2.56145 D61 2.27955 -0.00000 0.00071 0.00009 0.00079 2.28034 D62 -0.06233 -0.00001 0.00138 -0.00041 0.00097 -0.06135 D63 3.13427 -0.00001 -0.00060 -0.00013 -0.00071 3.13356 D64 -0.19957 -0.00001 -0.00104 -0.00044 -0.00147 -0.20104 D65 -0.02566 -0.00001 -0.00172 0.00048 -0.00123 -0.02689 D66 2.92368 -0.00001 -0.00215 0.00017 -0.00199 2.92170 D67 -2.83611 0.00002 -0.00090 0.00006 -0.00082 -2.83693 D68 0.48712 0.00001 -0.00223 0.00050 -0.00173 0.48539 D69 0.49393 0.00003 -0.00053 0.00042 -0.00010 0.49383 D70 -2.46602 0.00001 -0.00187 0.00085 -0.00101 -2.46704 D71 -0.25635 -0.00007 -0.00048 -0.00059 -0.00106 -0.25741 D72 2.69132 -0.00006 0.00093 -0.00106 -0.00011 2.69120 D73 2.75726 0.00005 0.00393 0.00111 0.00504 2.76230 D74 -0.26450 0.00005 0.00308 0.00060 0.00368 -0.26082 D75 -0.06945 -0.00001 0.00370 -0.00051 0.00319 -0.06627 D76 3.05637 -0.00001 0.00339 -0.00081 0.00258 3.05895 D77 1.26011 -0.00000 0.00345 -0.00015 0.00329 1.26340 D78 -1.89725 -0.00000 0.00313 -0.00045 0.00269 -1.89456 D79 -2.68681 0.00001 0.00276 0.00021 0.00297 -2.68384 D80 0.43902 0.00001 0.00244 -0.00008 0.00236 0.44138 D81 0.00813 0.00000 -0.00001 0.00003 0.00001 0.00815 D82 3.13953 0.00000 0.00044 -0.00022 0.00022 3.13976 D83 -3.12175 0.00000 0.00047 -0.00010 0.00037 -3.12139 D84 0.00965 0.00000 0.00093 -0.00035 0.00058 0.01022 D85 -2.95516 0.00000 0.00088 0.00009 0.00097 -2.95419 D86 0.18702 0.00000 0.00114 -0.00015 0.00099 0.18801 D87 0.19705 0.00000 0.00041 0.00035 0.00076 0.19780 D88 -2.94396 0.00000 0.00067 0.00011 0.00078 -2.94318 D89 -3.13225 -0.00000 0.00043 -0.00029 0.00015 -3.13211 D90 0.02177 -0.00000 0.00074 -0.00044 0.00029 0.02206 D91 0.00875 0.00000 0.00017 -0.00004 0.00013 0.00888 D92 -3.12041 -0.00000 0.00048 -0.00020 0.00027 -3.12014 D93 3.13417 0.00000 -0.00044 0.00031 -0.00013 3.13404 D94 -0.00638 0.00000 -0.00073 0.00049 -0.00025 -0.00663 D95 -0.00685 0.00000 -0.00019 0.00008 -0.00011 -0.00696 D96 3.13579 0.00000 -0.00048 0.00025 -0.00023 3.13556 D97 -0.00469 -0.00000 0.00003 -0.00005 -0.00002 -0.00471 D98 -3.14011 -0.00000 0.00002 -0.00002 0.00001 -3.14010 D99 3.12467 0.00000 -0.00027 0.00011 -0.00016 3.12451 D100 -0.01075 0.00000 -0.00028 0.00014 -0.00014 -0.01088 D101 -0.00137 0.00000 -0.00022 0.00011 -0.00011 -0.00148 D102 -3.13956 -0.00000 -0.00027 0.00011 -0.00016 -3.13972 D103 3.13406 -0.00000 -0.00021 0.00008 -0.00013 3.13393 D104 -0.00413 -0.00000 -0.00026 0.00007 -0.00018 -0.00431 D105 0.00324 0.00000 0.00021 -0.00008 0.00013 0.00337 D106 -3.14005 -0.00000 0.00016 -0.00008 0.00008 -3.13997 D107 3.14143 0.00000 0.00025 -0.00008 0.00018 -3.14158 D108 -0.00186 0.00000 0.00020 -0.00007 0.00013 -0.00174 D109 0.00092 -0.00000 -0.00000 -0.00001 -0.00002 0.00091 D110 3.14147 -0.00000 0.00029 -0.00019 0.00011 3.14157 D111 -3.13896 -0.00000 0.00005 -0.00002 0.00003 -3.13893 D112 0.00158 -0.00000 0.00035 -0.00019 0.00015 0.00173 Item Value Threshold Converged? Maximum Force 0.000209 0.000002 NO RMS Force 0.000052 0.000001 NO Maximum Displacement 0.023070 0.000006 NO RMS Displacement 0.004366 0.000004 NO Predicted change in Energy=-3.313002D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.701987 5.253537 7.296582 2 9 0 -1.105016 8.023433 3.911990 3 9 0 3.908119 9.705203 3.988061 4 8 0 3.117657 5.636742 4.847268 5 1 0 3.290756 5.420095 3.909145 6 7 0 5.257433 7.455779 0.931136 7 7 0 4.372938 6.039887 2.442781 8 7 0 4.971414 7.082781 3.066726 9 7 0 2.057873 7.509066 8.467408 10 7 0 -0.513162 9.401845 15.384657 11 6 0 4.569007 6.313023 1.165121 12 6 0 5.487938 7.913733 2.149938 13 6 0 4.955739 7.171327 4.516871 14 6 0 3.554178 6.926868 5.045459 15 6 0 2.442670 8.029109 4.939556 16 6 0 1.080183 7.557814 4.602779 17 6 0 0.131888 8.437319 4.229026 18 6 0 0.373775 9.856469 4.398918 19 6 0 1.661923 10.256776 4.353632 20 6 0 2.678476 9.396079 4.452824 21 6 0 3.102785 7.549361 6.298149 22 6 0 2.321989 6.880740 7.358759 23 6 0 1.046474 5.474462 8.865622 24 6 0 1.334563 6.724933 9.337870 25 6 0 0.939105 7.283309 10.645537 26 6 0 0.402127 6.472298 11.652991 27 6 0 0.024951 7.012376 12.871785 28 6 0 0.186951 8.383315 13.102639 29 6 0 0.729057 9.202916 12.106894 30 6 0 1.100796 8.652072 10.890577 31 6 0 -0.200180 8.947320 14.364646 32 1 0 4.202032 5.664165 0.383304 33 1 0 6.008448 8.823040 2.410471 34 1 0 0.851438 6.502848 4.677263 35 1 0 -0.454269 10.485778 4.720044 36 1 0 3.742236 8.325255 6.706396 37 1 0 0.484383 4.684051 9.341050 38 1 0 0.285148 5.405733 11.495468 39 1 0 -0.388666 6.377419 13.646973 40 1 0 0.855190 10.264368 12.288062 41 1 0 1.521275 9.280458 10.114665 42 1 0 5.338793 8.147671 4.800868 43 1 0 5.604596 6.395227 4.931089 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.196830 0.000000 3 F 5.969142 5.288256 0.000000 4 O 2.854839 4.939838 4.232664 0.000000 5 H 3.745218 5.108834 4.330071 0.978251 0.000000 6 N 7.616427 7.049006 4.028070 4.819090 4.108572 7 N 5.595686 6.008411 4.004808 2.742228 1.924963 8 N 5.650396 6.206634 2.975997 2.949199 2.509742 9 N 2.566106 5.569584 5.320806 4.211193 5.163483 10 N 9.355870 11.570324 12.227925 11.764158 12.728374 11 C 6.851068 6.531870 4.462359 4.015219 3.156092 12 C 6.920839 6.825240 3.013949 4.251883 3.760406 13 C 4.689522 6.150180 2.792433 2.417159 2.491648 14 C 3.361280 4.918871 2.993746 1.376319 1.905509 15 C 3.715909 3.693507 2.421193 2.487477 2.930521 16 C 3.599015 2.338607 3.603662 2.810977 3.152397 17 C 4.691649 1.342291 3.990678 4.140081 4.380001 18 C 5.598891 2.404982 3.561358 5.053316 5.331986 19 C 5.804736 3.583129 2.341639 4.869040 5.122905 20 C 5.118705 4.060969 1.350401 3.805402 4.059424 21 C 2.868782 4.860462 3.260786 2.400705 3.205690 22 C 1.742429 4.993027 4.674934 2.913452 3.869345 23 C 1.714757 5.971986 7.062491 4.523638 5.441178 24 C 2.543003 6.089155 6.642714 4.952685 5.916109 25 C 3.989670 7.075794 7.681316 6.409149 7.374335 26 C 4.706731 8.037449 9.027448 7.374966 8.331775 27 C 6.081846 9.087188 10.062349 8.709194 9.671078 28 C 6.767654 9.287988 9.933278 9.180623 10.145670 29 C 6.299467 8.480062 8.733509 8.433574 9.384835 30 C 4.982797 7.345846 7.525615 7.048512 7.998875 31 C 8.198768 10.532346 11.185975 10.608885 11.573481 32 H 7.362896 6.795772 5.423158 4.593865 3.649869 33 H 7.427048 7.314048 2.770990 4.944406 4.605639 34 H 3.024077 2.593363 4.480332 2.432034 2.777163 35 H 6.218065 2.671997 4.491717 6.023951 6.351686 36 H 3.734486 5.603182 3.053052 3.327846 4.058128 37 H 2.446778 6.569045 8.098669 5.294887 6.158172 38 H 4.434100 8.142115 9.379367 7.230148 8.160036 39 H 6.779485 9.899112 11.082919 9.501458 10.453704 40 H 7.123227 8.889475 8.861323 9.049811 9.980241 41 H 4.918367 6.852057 6.588832 6.600800 7.519438 42 H 5.275505 6.506013 2.265699 3.352664 3.525520 43 H 4.704186 6.979148 3.837093 2.601382 2.710923 6 7 8 9 10 6 N 0.000000 7 N 2.252144 0.000000 8 N 2.186704 1.354661 0.000000 9 N 8.187516 6.619224 6.151244 0.000000 10 N 15.684107 14.236182 13.681743 7.618476 0.000000 11 C 1.354463 1.321160 2.090588 7.814071 15.413127 12 C 1.322245 2.200064 1.340813 7.199967 14.607720 13 C 3.609630 2.433446 1.452931 4.911052 12.369029 14 C 4.484247 2.868977 2.438904 3.779896 11.382785 15 C 4.931433 3.730526 3.285967 3.586677 10.941731 16 C 5.562445 4.220418 4.210321 3.986680 11.053873 17 C 6.173387 5.188916 5.158171 4.747099 11.215815 18 C 6.452824 5.863964 5.532302 4.989899 11.030857 19 C 5.699716 5.364989 4.762679 4.962846 11.275878 20 C 4.776827 4.263273 3.539800 4.479157 11.388220 21 C 5.784124 4.330780 3.761857 2.408142 9.953462 22 C 7.089558 5.392612 5.047953 1.301404 8.877449 23 C 9.198579 7.255201 7.184639 2.306754 7.768824 24 C 9.305709 7.565927 7.258236 1.376861 6.866119 25 C 10.632370 8.979004 8.587090 2.459036 5.390411 26 C 11.810987 10.039038 9.745514 3.736887 4.831700 27 C 13.044331 11.340848 10.982333 4.876270 3.509082 28 C 13.218003 11.689598 11.193839 5.074449 2.595220 29 C 12.184262 10.801745 10.208683 4.228562 3.510899 30 C 10.858140 9.428450 8.868879 2.845032 4.833609 31 C 14.576331 13.095703 12.564430 6.476480 1.159730 32 H 2.150319 2.100434 3.131321 8.564683 16.163041 33 H 2.149851 3.228293 2.129463 7.349834 14.532581 34 H 5.861257 4.196213 4.461430 4.102823 11.176521 35 H 7.494015 6.946495 6.614521 5.405035 10.719717 36 H 6.033692 4.878432 4.037552 2.569904 9.725208 37 H 10.059380 8.034006 8.078026 3.349602 7.731615 38 H 11.854595 9.953055 9.788630 4.090930 5.633117 39 H 13.954705 12.178699 11.881483 5.839013 3.490301 40 H 12.499907 11.276096 10.587674 4.861639 3.493599 41 H 10.080949 8.802901 8.149030 2.477746 5.650353 42 H 3.931941 3.306993 2.067899 4.961427 12.158739 43 H 4.152700 2.799093 2.085546 5.130831 12.479736 11 12 13 14 15 11 C 0.000000 12 C 2.092026 0.000000 13 C 3.481448 2.537080 0.000000 14 C 4.057549 3.619029 1.517742 0.000000 15 C 4.659681 4.131457 2.688860 1.568949 0.000000 16 C 5.053602 5.056818 3.895727 2.591276 1.480510 17 C 5.795530 5.769230 4.995511 3.828850 2.451775 18 C 6.372866 5.914963 5.312090 4.372132 2.812803 19 C 5.845591 4.998450 4.516179 3.891984 2.432154 20 C 4.887570 3.923482 3.184267 2.686089 1.470075 21 C 5.479628 4.798893 2.597941 1.469859 1.584830 22 C 6.613059 6.182404 3.885538 2.621407 2.680645 23 C 8.509356 8.412910 6.088788 4.794967 4.887696 24 C 8.799155 8.386306 6.046008 4.836554 4.719527 25 C 10.197840 9.657356 7.328468 6.190843 5.947701 26 C 11.286438 10.874338 8.494012 7.334954 7.187328 27 C 12.577103 12.067090 9.702707 8.585694 8.354601 28 C 12.883822 12.177135 9.895740 8.853113 8.476417 29 C 11.950694 11.110802 8.921919 7.938865 7.462240 30 C 10.586980 9.807697 7.594559 6.569689 6.132157 31 C 14.279781 13.513774 11.256835 10.248155 9.831586 32 H 1.080243 3.136097 4.463853 4.873378 5.426578 33 H 3.150091 1.079651 2.876330 4.069653 4.443126 34 H 5.117762 5.465812 4.161475 2.760464 2.220425 35 H 7.435231 6.966396 6.347838 5.370231 3.804689 36 H 5.953013 4.896748 2.756476 2.179350 2.213210 37 H 9.283508 9.336943 7.032231 5.736373 5.864934 38 H 11.220102 10.986265 8.580942 7.389386 7.383561 39 H 13.430537 13.002944 10.609040 9.478078 9.303959 40 H 12.374384 11.391637 9.315192 8.418951 7.843278 41 H 9.909020 9.002179 6.897773 5.947178 5.403387 42 H 4.144534 2.665408 1.086569 2.176014 2.901865 43 H 3.906625 3.170848 1.093125 2.121305 3.559132 16 17 18 19 20 16 C 0.000000 17 C 1.346284 0.000000 18 C 2.413376 1.449607 0.000000 19 C 2.772164 2.380537 1.349674 0.000000 20 C 2.440543 2.730278 2.350853 1.335672 0.000000 21 C 2.639181 3.727730 4.046890 3.631436 2.644926 22 C 3.097731 4.124889 4.627219 4.567723 3.859854 23 C 4.744820 5.577903 6.293325 6.603586 6.124973 24 C 4.814508 5.520777 5.926455 6.117492 5.727547 25 C 6.050635 6.569243 6.779454 6.996574 6.770444 26 C 7.165445 7.684374 8.004685 8.318053 8.097695 27 C 8.353890 8.760091 8.944273 9.260925 9.143420 28 C 8.586440 8.873949 8.829487 9.068105 9.058294 29 C 7.690344 7.937478 7.743788 7.879970 7.900780 30 C 6.382338 6.735070 6.642346 6.754376 6.669879 31 C 9.943043 10.153875 10.023558 10.266572 10.331130 32 H 5.579947 6.248681 6.953856 6.580861 5.727949 33 H 5.540290 6.163592 6.063945 4.972299 3.948201 34 H 1.082047 2.112071 3.398884 3.854037 3.429173 35 H 3.307758 2.186519 1.088489 2.159853 3.327603 36 H 3.478607 4.380016 4.360688 3.687002 2.712349 37 H 5.573572 6.351698 7.154775 7.570747 7.135265 38 H 7.264482 7.874972 8.377226 8.742651 8.440954 39 H 9.238415 9.654631 9.910178 10.277185 10.151456 40 H 8.151051 8.295139 7.914337 7.975340 8.091307 41 H 5.791628 6.105901 5.858182 5.844868 5.780045 42 H 4.303828 5.246213 5.266209 4.262361 2.959214 43 H 4.682917 5.883329 6.294830 5.548846 4.218534 21 22 23 24 25 21 C 0.000000 22 C 1.477021 0.000000 23 C 3.889156 2.423879 0.000000 24 C 3.611951 2.217243 1.367367 0.000000 25 C 4.863340 3.588501 2.539991 1.475861 0.000000 26 C 6.093271 4.721560 3.029899 2.508595 1.400374 27 C 7.278331 5.973874 4.411126 3.779717 2.421830 28 C 7.449742 6.309380 5.210808 4.270917 2.795192 29 C 6.489248 5.520391 4.950552 3.764908 2.421688 30 C 5.129749 4.135537 3.768368 2.485842 1.399893 31 C 8.827924 7.727519 6.622247 5.706393 4.230682 32 H 6.304577 7.326089 9.052251 9.462127 10.889524 33 H 5.017886 6.469008 8.803586 8.616038 9.792106 34 H 2.964966 3.081516 4.317171 4.690841 6.019726 35 H 4.874997 5.259916 6.674678 6.218374 6.878137 36 H 1.085161 2.128216 4.478438 3.909293 4.945708 37 H 4.932066 3.483061 1.080152 2.210886 2.943569 38 H 6.288588 4.841150 2.738692 2.738027 2.162251 39 H 8.220030 6.866049 5.073094 4.653886 3.404736 40 H 6.949964 6.156173 5.890067 4.632605 3.404650 41 H 4.479248 3.740963 4.033751 2.677494 2.146940 42 H 2.756729 4.153195 6.487856 6.216303 7.366447 43 H 3.075701 4.111546 6.091373 6.145047 7.430371 26 27 28 29 30 26 C 0.000000 27 C 1.385425 0.000000 28 C 2.408270 1.399647 0.000000 29 C 2.787325 2.424724 1.398975 0.000000 30 C 2.412639 2.787692 2.408435 1.386018 0.000000 31 C 3.720427 2.454247 1.435491 2.454843 3.721406 32 H 11.920495 13.237365 13.612352 12.728977 11.355528 33 H 11.062595 12.186871 12.182185 11.047031 9.799310 34 H 6.990250 8.251842 8.658214 7.905995 6.579256 35 H 8.056499 8.873841 8.665991 7.590227 6.622399 36 H 6.249686 7.318051 7.318152 6.246192 4.958970 37 H 2.923982 4.254206 5.284182 5.303763 4.304206 38 H 1.084462 2.131490 3.385061 3.871626 3.401454 39 H 2.147165 1.084051 2.156677 3.406550 3.871726 40 H 3.871482 3.406682 2.156024 1.084164 2.147740 41 H 3.391858 3.871032 3.393122 2.145367 1.083380 42 H 8.609828 9.729620 9.773249 8.702943 7.436370 43 H 8.500329 9.724606 10.003879 9.118452 7.803400 31 32 33 34 35 31 C 0.000000 32 H 15.021201 0.000000 33 H 13.470887 4.165457 0.000000 34 H 10.046230 5.510712 6.092322 0.000000 35 H 9.769839 7.983508 7.061553 4.191710 0.000000 36 H 8.635878 6.875631 4.882467 3.974326 5.120948 37 H 6.624244 9.747961 9.781587 5.019329 7.476282 38 H 4.583728 11.785116 11.268155 6.929088 8.500585 39 H 2.674878 14.053759 13.159146 9.055898 9.827155 40 H 2.675934 13.194183 11.233890 8.489600 7.683657 41 H 4.597470 10.722099 8.927405 6.142405 5.870051 42 H 11.080862 5.193736 2.572656 4.780907 6.247627 43 H 11.366644 4.814975 3.522910 4.761147 7.313480 36 37 38 39 40 36 H 0.000000 37 H 5.550980 0.000000 38 H 6.588647 2.280798 0.000000 39 H 8.308431 4.708576 2.455030 0.000000 40 H 6.576487 6.321576 4.955753 4.301418 0.000000 41 H 4.178681 4.774996 4.295127 4.955069 2.476974 42 H 2.492302 7.495012 8.824694 10.686026 8.980043 43 H 3.216381 6.970829 8.506861 10.577624 9.573513 41 42 43 41 H 0.000000 42 H 6.640262 0.000000 43 H 7.201911 1.777264 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3252239 0.0642939 0.0619160 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.2897231803 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.2555920646 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ 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-94797.chk" B after Tr= 0.003334 -0.000168 -0.000011 Rot= 1.000000 -0.000004 0.000046 -0.000054 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= 36331200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 763. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2856 1716. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 763. Iteration 1 A^-1*A deviation from orthogonality is 2.78D-15 for 1990 750. Error on total polarization charges = 0.00838 SCF Done: E(RwB97XD) = -1754.31092258 A.U. after 11 cycles NFock= 11 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 -0.000062867 -0.000083248 0.000042287 2 9 -0.000059369 -0.000066408 -0.000021660 3 9 -0.000048160 -0.000013735 0.000073901 4 8 -0.000043831 -0.000122314 -0.000369555 5 1 -0.000015690 0.000014028 0.000309542 6 7 0.000070723 0.000071355 -0.000258278 7 7 0.000091477 0.000010462 -0.000003466 8 7 0.000063799 0.000063173 -0.000154821 9 7 0.000013816 0.000102645 0.000056247 10 7 -0.000038208 0.000083233 0.000116464 11 6 -0.000126584 -0.000145856 0.000080420 12 6 -0.000086382 0.000051233 0.000240046 13 6 0.000025699 0.000024541 0.000024316 14 6 0.000201101 0.000134351 0.000033575 15 6 -0.000139667 -0.000085552 0.000246051 16 6 0.000054710 0.000145797 0.000016263 17 6 0.000053476 -0.000035299 -0.000072108 18 6 -0.000122095 0.000111196 0.000100719 19 6 0.000104450 -0.000091124 -0.000159330 20 6 0.000010112 0.000059306 -0.000024919 21 6 -0.000030139 0.000014355 -0.000154909 22 6 0.000041707 0.000006268 -0.000027297 23 6 -0.000011069 -0.000025406 -0.000008656 24 6 0.000003629 -0.000055557 0.000003786 25 6 -0.000005372 0.000049131 -0.000019778 26 6 0.000006785 -0.000129289 -0.000041071 27 6 -0.000074710 -0.000021406 0.000174364 28 6 0.000012323 -0.000027107 -0.000064811 29 6 0.000010610 0.000192285 0.000054746 30 6 0.000011639 -0.000036370 -0.000025628 31 6 0.000048773 -0.000135683 -0.000149742 32 1 0.000005096 0.000011122 0.000032783 33 1 0.000006807 -0.000064570 0.000037240 34 1 0.000006450 0.000014425 0.000011518 35 1 0.000043633 -0.000032748 0.000022657 36 1 -0.000008818 -0.000023473 -0.000049158 37 1 0.000035475 0.000026029 -0.000041882 38 1 -0.000003556 0.000069851 0.000027130 39 1 0.000023467 0.000006735 -0.000057266 40 1 0.000001938 -0.000051481 -0.000032141 41 1 -0.000023455 0.000003553 0.000035502 42 1 0.000023041 -0.000062591 0.000014555 43 1 -0.000070766 0.000044145 -0.000017636 ------------------------------------------------------------------- Cartesian Forces: Max 0.000369555 RMS 0.000089637 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000302731 RMS 0.000045280 Search for a local minimum. Step number 9 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 DE= -3.50D-06 DEPred=-3.31D-06 R= 1.06D+00 TightC=F SS= 1.41D+00 RLast= 2.76D-02 DXNew= 3.0294D-01 8.2874D-02 Trust test= 1.06D+00 RLast= 2.76D-02 DXMaxT set to 1.80D-01 ITU= 1 1 1 1 1 1 -1 1 0 Eigenvalues --- 0.00258 0.00806 0.01043 0.01090 0.01128 Eigenvalues --- 0.01448 0.01551 0.01602 0.01619 0.01666 Eigenvalues --- 0.01788 0.01831 0.01855 0.01998 0.02090 Eigenvalues --- 0.02101 0.02106 0.02153 0.02158 0.02168 Eigenvalues --- 0.02187 0.02188 0.02213 0.02214 0.02217 Eigenvalues --- 0.02262 0.02380 0.02423 0.02459 0.02478 Eigenvalues --- 0.02525 0.02586 0.02661 0.02788 0.02882 Eigenvalues --- 0.04206 0.04607 0.05056 0.05646 0.06313 Eigenvalues --- 0.06579 0.09167 0.09242 0.11086 0.12449 Eigenvalues --- 0.12939 0.15785 0.15875 0.15992 0.15999 Eigenvalues --- 0.16000 0.16001 0.16005 0.16019 0.16208 Eigenvalues --- 0.16693 0.17689 0.17879 0.20482 0.20893 Eigenvalues --- 0.22039 0.22875 0.22997 0.23143 0.23365 Eigenvalues --- 0.23891 0.24194 0.24280 0.24620 0.24656 Eigenvalues --- 0.24869 0.24999 0.25048 0.25594 0.25634 Eigenvalues --- 0.28155 0.30158 0.30410 0.30782 0.31383 Eigenvalues --- 0.32512 0.33423 0.33852 0.34483 0.34955 Eigenvalues --- 0.35021 0.35135 0.35203 0.35309 0.35387 Eigenvalues --- 0.35403 0.35428 0.35550 0.35648 0.35747 Eigenvalues --- 0.35911 0.35954 0.36728 0.36942 0.40218 Eigenvalues --- 0.41936 0.42542 0.43244 0.45836 0.46273 Eigenvalues --- 0.46746 0.47905 0.48288 0.48603 0.49215 Eigenvalues --- 0.50027 0.51073 0.52042 0.52993 0.54245 Eigenvalues --- 0.55175 0.56702 0.57629 0.59740 0.61793 Eigenvalues --- 0.62735 0.67745 1.29227 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 9 8 7 6 5 4 3 2 1 RFO step: Lambda=-2.89445116D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.21912 0.24655 -0.32517 -0.15486 -0.10939 RFO-DIIS coefs: 0.05807 0.00638 0.06407 -0.00477 Iteration 1 RMS(Cart)= 0.00196528 RMS(Int)= 0.00000235 Iteration 2 RMS(Cart)= 0.00000255 RMS(Int)= 0.00000174 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000174 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29271 0.00008 0.00008 0.00014 0.00022 3.29293 R2 3.24042 -0.00006 0.00019 -0.00022 -0.00004 3.24039 R3 2.53656 0.00008 -0.00073 0.00045 -0.00028 2.53628 R4 2.55189 -0.00007 0.00088 -0.00048 0.00040 2.55229 R5 1.84863 -0.00030 0.00044 -0.00058 -0.00014 1.84849 R6 2.60087 0.00013 -0.00001 0.00016 0.00016 2.60102 R7 2.55956 0.00016 -0.00017 0.00028 0.00012 2.55968 R8 2.49868 0.00021 -0.00054 0.00049 -0.00005 2.49863 R9 2.55994 -0.00004 0.00055 -0.00038 0.00017 2.56011 R10 2.49663 -0.00006 -0.00004 -0.00004 -0.00008 2.49655 R11 2.53377 -0.00013 0.00046 -0.00038 0.00008 2.53385 R12 2.74564 0.00003 -0.00026 0.00016 -0.00011 2.74553 R13 2.45930 0.00010 -0.00029 0.00025 -0.00004 2.45926 R14 2.60189 0.00006 0.00019 -0.00005 0.00014 2.60203 R15 2.19157 0.00015 -0.00007 0.00011 0.00004 2.19161 R16 2.04136 -0.00003 0.00005 -0.00008 -0.00003 2.04133 R17 2.04025 -0.00004 0.00005 -0.00010 -0.00005 2.04020 R18 2.86812 -0.00000 0.00033 -0.00017 0.00016 2.86828 R19 2.05332 -0.00005 -0.00000 -0.00010 -0.00010 2.05322 R20 2.06571 -0.00008 0.00002 -0.00014 -0.00012 2.06559 R21 2.96488 0.00006 -0.00021 0.00059 0.00037 2.96526 R22 2.77763 -0.00004 -0.00010 -0.00007 -0.00017 2.77746 R23 2.79776 -0.00009 -0.00020 -0.00018 -0.00038 2.79738 R24 2.77804 -0.00000 0.00016 -0.00014 0.00002 2.77806 R25 2.99489 -0.00009 0.00005 -0.00026 -0.00022 2.99467 R26 2.54411 -0.00002 0.00032 -0.00017 0.00015 2.54426 R27 2.04477 -0.00002 0.00004 -0.00005 -0.00001 2.04476 R28 2.73936 0.00005 -0.00018 0.00005 -0.00013 2.73923 R29 2.55051 0.00007 -0.00006 0.00022 0.00016 2.55067 R30 2.05695 -0.00005 0.00016 -0.00016 0.00001 2.05696 R31 2.52405 -0.00005 -0.00038 0.00022 -0.00016 2.52389 R32 2.79116 0.00004 0.00004 0.00006 0.00010 2.79127 R33 2.05066 -0.00004 0.00004 -0.00009 -0.00005 2.05061 R34 2.58395 0.00001 -0.00006 0.00005 -0.00001 2.58394 R35 2.04119 -0.00006 0.00009 -0.00015 -0.00006 2.04113 R36 2.78897 0.00003 -0.00013 0.00013 -0.00000 2.78897 R37 2.64632 0.00006 -0.00005 0.00010 0.00005 2.64637 R38 2.64541 0.00002 0.00029 -0.00014 0.00015 2.64556 R39 2.61807 0.00004 -0.00025 0.00021 -0.00004 2.61804 R40 2.04934 -0.00007 0.00011 -0.00019 -0.00008 2.04926 R41 2.64495 0.00001 0.00017 -0.00009 0.00007 2.64502 R42 2.04856 -0.00005 0.00011 -0.00015 -0.00005 2.04851 R43 2.64368 0.00004 0.00007 0.00001 0.00008 2.64376 R44 2.71268 -0.00005 -0.00013 -0.00001 -0.00014 2.71255 R45 2.61919 0.00002 -0.00030 0.00020 -0.00010 2.61909 R46 2.04877 -0.00005 0.00015 -0.00018 -0.00003 2.04875 R47 2.04729 -0.00003 -0.00002 -0.00004 -0.00006 2.04723 A1 1.55385 0.00000 0.00021 -0.00019 0.00003 1.55388 A2 1.86457 0.00007 -0.00031 0.00056 0.00025 1.86482 A3 1.79423 -0.00010 0.00085 -0.00066 0.00020 1.79443 A4 1.79333 0.00004 0.00036 -0.00017 0.00018 1.79351 A5 1.90961 0.00005 -0.00032 0.00021 -0.00011 1.90950 A6 2.09654 -0.00008 -0.00026 -0.00004 -0.00031 2.09624 A7 2.27684 0.00003 0.00060 -0.00018 0.00043 2.27727 A8 1.95004 -0.00005 0.00018 -0.00021 -0.00003 1.95002 A9 2.00085 -0.00001 -0.00060 0.00038 -0.00022 2.00063 A10 2.15845 0.00002 0.00031 -0.00014 0.00017 2.15863 A11 2.12388 -0.00001 0.00028 -0.00024 0.00005 2.12393 A12 1.92673 0.00001 -0.00030 0.00024 -0.00005 1.92667 A13 2.21202 0.00004 0.00017 0.00007 0.00024 2.21226 A14 2.14442 -0.00005 0.00013 -0.00031 -0.00018 2.14424 A15 1.92597 -0.00005 -0.00022 -0.00007 -0.00029 1.92568 A16 1.88791 0.00003 0.00021 0.00013 0.00034 1.88825 A17 1.90554 0.00001 0.00003 -0.00002 0.00001 1.90556 A18 1.95978 0.00002 0.00032 -0.00001 0.00031 1.96009 A19 1.87739 -0.00001 -0.00056 0.00013 -0.00043 1.87696 A20 1.90674 -0.00002 0.00022 -0.00016 0.00005 1.90679 A21 1.97547 -0.00003 -0.00065 0.00024 -0.00040 1.97507 A22 2.00879 -0.00002 -0.00023 0.00002 -0.00021 2.00858 A23 2.00678 -0.00001 0.00018 -0.00002 0.00015 2.00694 A24 2.11478 0.00005 0.00061 -0.00020 0.00041 2.11519 A25 2.10853 0.00004 0.00041 -0.00003 0.00037 2.10891 A26 2.03050 0.00005 -0.00062 0.00020 -0.00042 2.03008 A27 2.16757 -0.00003 -0.00036 -0.00022 -0.00058 2.16699 A28 1.94799 -0.00004 0.00045 -0.00022 0.00023 1.94822 A29 2.07368 0.00003 -0.00002 0.00031 0.00028 2.07397 A30 2.09266 0.00002 0.00030 0.00014 0.00044 2.09310 A31 2.09835 0.00008 0.00018 0.00014 0.00032 2.09867 A32 2.08203 -0.00005 0.00003 -0.00011 -0.00009 2.08194 A33 2.10266 -0.00004 -0.00021 -0.00002 -0.00023 2.10242 A34 2.10972 -0.00004 0.00044 -0.00037 0.00007 2.10979 A35 2.07523 0.00007 0.00006 0.00016 0.00022 2.07545 A36 2.08230 -0.00004 -0.00051 0.00012 -0.00038 2.08192 A37 2.03274 -0.00007 0.00039 -0.00020 0.00019 2.03293 A38 2.06422 0.00004 -0.00032 0.00020 -0.00012 2.06409 A39 2.17059 0.00003 0.00001 -0.00005 -0.00004 2.17055 A40 2.13267 0.00003 0.00003 -0.00022 -0.00018 2.13248 A41 2.06334 -0.00003 -0.00033 -0.00004 -0.00037 2.06297 A42 2.11759 0.00001 0.00016 -0.00021 -0.00005 2.11754 A43 2.09637 0.00001 0.00017 0.00028 0.00045 2.09682 A44 2.19273 0.00001 -0.00018 0.00009 -0.00009 2.19264 A45 2.02915 -0.00005 0.00007 -0.00022 -0.00015 2.02900 A46 2.13225 -0.00004 -0.00015 0.00009 -0.00006 2.13218 A47 1.92998 -0.00001 0.00031 -0.00034 -0.00003 1.92995 A48 1.94446 0.00003 0.00003 0.00009 0.00013 1.94458 A49 1.99222 -0.00000 -0.00021 0.00017 -0.00004 1.99219 A50 2.19595 -0.00003 -0.00011 -0.00004 -0.00015 2.19580 A51 2.09491 0.00003 0.00032 -0.00013 0.00019 2.09510 A52 1.93190 0.00003 -0.00027 0.00026 -0.00002 1.93188 A53 2.10296 -0.00004 0.00067 -0.00050 0.00018 2.10314 A54 2.24827 0.00001 -0.00040 0.00024 -0.00017 2.24810 A55 1.99671 0.00002 0.00009 -0.00003 0.00005 1.99677 A56 2.07768 0.00002 0.00001 0.00003 0.00004 2.07772 A57 2.20875 -0.00003 -0.00009 -0.00000 -0.00009 2.20866 A58 2.11890 -0.00003 -0.00007 -0.00001 -0.00008 2.11882 A59 2.08756 0.00002 -0.00002 0.00005 0.00003 2.08759 A60 2.07673 0.00001 0.00009 -0.00004 0.00005 2.07677 A61 2.10775 -0.00001 -0.00003 0.00001 -0.00002 2.10773 A62 2.10185 0.00002 -0.00010 0.00013 0.00003 2.10188 A63 2.07352 -0.00002 0.00012 -0.00013 -0.00001 2.07351 A64 2.08912 -0.00004 0.00008 -0.00014 -0.00006 2.08906 A65 2.09974 -0.00001 0.00008 -0.00010 -0.00002 2.09972 A66 2.09431 0.00005 -0.00016 0.00024 0.00007 2.09439 A67 2.09589 0.00008 -0.00016 0.00027 0.00010 2.09600 A68 2.09282 -0.00005 0.00002 -0.00010 -0.00008 2.09274 A69 2.09447 -0.00003 0.00014 -0.00017 -0.00003 2.09445 A70 2.08945 -0.00006 0.00020 -0.00027 -0.00006 2.08939 A71 2.09408 0.00006 -0.00025 0.00029 0.00005 2.09413 A72 2.09965 0.00000 0.00004 -0.00003 0.00002 2.09967 A73 2.10740 0.00002 -0.00018 0.00017 -0.00001 2.10739 A74 2.07898 0.00002 -0.00007 0.00009 0.00001 2.07899 A75 2.09680 -0.00004 0.00026 -0.00026 -0.00000 2.09680 A76 3.14054 0.00006 0.00000 0.00032 0.00032 3.14085 A77 3.14175 -0.00001 -0.00003 -0.00040 -0.00043 3.14131 D1 0.00757 -0.00000 -0.00008 -0.00000 -0.00008 0.00749 D2 3.13363 0.00000 -0.00041 0.00028 -0.00012 3.13351 D3 -0.00852 0.00000 0.00006 -0.00003 0.00003 -0.00849 D4 3.12217 0.00000 -0.00010 -0.00001 -0.00011 3.12206 D5 -0.85748 0.00004 0.00007 0.00118 0.00125 -0.85623 D6 1.67876 0.00006 -0.00008 0.00119 0.00112 1.67988 D7 2.90348 0.00000 0.00000 0.00093 0.00093 2.90441 D8 -0.00766 -0.00002 -0.00011 -0.00033 -0.00043 -0.00810 D9 3.13423 0.00000 0.00015 -0.00009 0.00006 3.13429 D10 0.00675 0.00001 -0.00005 0.00015 0.00009 0.00684 D11 -3.12984 -0.00002 0.00074 -0.00070 0.00004 -3.12980 D12 -0.00074 -0.00001 -0.00024 -0.00024 -0.00048 -0.00122 D13 3.12216 -0.00001 0.00069 -0.00077 -0.00008 3.12208 D14 0.00532 0.00002 0.00021 0.00036 0.00057 0.00589 D15 -3.13657 0.00000 -0.00004 0.00013 0.00009 -3.13648 D16 -0.00402 0.00000 0.00019 0.00006 0.00025 -0.00377 D17 3.13280 0.00003 -0.00056 0.00086 0.00030 3.13310 D18 -3.12437 0.00001 -0.00085 0.00065 -0.00019 -3.12456 D19 0.01246 0.00003 -0.00160 0.00146 -0.00015 0.01231 D20 -0.83203 -0.00000 -0.00277 0.00032 -0.00245 -0.83449 D21 -2.98214 -0.00002 -0.00317 0.00029 -0.00287 -2.98502 D22 1.22787 -0.00003 -0.00356 0.00042 -0.00314 1.22473 D23 2.28639 -0.00000 -0.00164 -0.00033 -0.00196 2.28443 D24 0.13628 -0.00002 -0.00203 -0.00035 -0.00239 0.13390 D25 -1.93689 -0.00003 -0.00243 -0.00022 -0.00265 -1.93954 D26 -0.00436 0.00000 0.00007 0.00004 0.00011 -0.00425 D27 -3.13140 0.00000 0.00038 -0.00023 0.00015 -3.13125 D28 -0.00250 -0.00000 -0.00002 -0.00006 -0.00008 -0.00258 D29 -3.13492 0.00000 -0.00039 0.00028 -0.00011 -3.13502 D30 1.17241 -0.00002 0.00096 -0.00026 0.00069 1.17310 D31 -1.32284 -0.00002 0.00148 -0.00038 0.00110 -1.32174 D32 -2.62863 -0.00001 0.00091 0.00001 0.00092 -2.62772 D33 -3.00310 0.00000 0.00129 -0.00015 0.00113 -3.00197 D34 0.78483 0.00001 0.00181 -0.00027 0.00154 0.78637 D35 -0.52096 0.00002 0.00124 0.00012 0.00136 -0.51960 D36 -0.90471 -0.00001 0.00138 -0.00028 0.00110 -0.90360 D37 2.88323 -0.00000 0.00190 -0.00039 0.00151 2.88474 D38 1.57744 0.00001 0.00133 -0.00000 0.00133 1.57876 D39 -0.03051 -0.00002 0.00001 -0.00036 -0.00034 -0.03085 D40 -2.58619 0.00002 0.00091 0.00015 0.00105 -2.58514 D41 2.45334 -0.00002 -0.00065 -0.00017 -0.00082 2.45252 D42 -0.10235 0.00002 0.00024 0.00034 0.00058 -0.10177 D43 0.07537 0.00002 0.00013 0.00030 0.00043 0.07580 D44 2.67075 0.00001 -0.00000 0.00023 0.00022 2.67097 D45 -2.39580 0.00001 0.00047 -0.00008 0.00039 -2.39541 D46 0.19958 -0.00000 0.00033 -0.00015 0.00019 0.19977 D47 -2.90820 0.00003 0.00264 0.00056 0.00320 -2.90499 D48 0.25203 0.00003 0.00317 -0.00006 0.00311 0.25514 D49 -0.28095 -0.00000 0.00165 0.00009 0.00174 -0.27921 D50 2.87928 -0.00001 0.00218 -0.00053 0.00165 2.88093 D51 2.26871 0.00002 0.00288 0.00050 0.00338 2.27209 D52 -0.85425 0.00001 0.00341 -0.00013 0.00329 -0.85096 D53 0.07510 -0.00003 -0.00367 -0.00058 -0.00425 0.07085 D54 3.10185 -0.00002 -0.00360 -0.00030 -0.00390 3.09795 D55 -2.50433 -0.00001 -0.00252 -0.00021 -0.00273 -2.50706 D56 0.52243 -0.00001 -0.00245 0.00007 -0.00239 0.52004 D57 1.23644 -0.00004 -0.00365 -0.00069 -0.00433 1.23210 D58 -2.01999 -0.00003 -0.00358 -0.00041 -0.00399 -2.02398 D59 -0.21975 0.00000 -0.00056 -0.00017 -0.00074 -0.22049 D60 -2.56145 0.00000 -0.00085 0.00001 -0.00084 -2.56229 D61 2.28034 0.00001 0.00081 0.00015 0.00097 2.28131 D62 -0.06135 0.00001 0.00053 0.00034 0.00087 -0.06049 D63 3.13356 -0.00001 -0.00070 0.00025 -0.00044 3.13312 D64 -0.20104 -0.00001 -0.00073 -0.00023 -0.00096 -0.20199 D65 -0.02689 0.00000 -0.00123 0.00088 -0.00035 -0.02724 D66 2.92170 -0.00000 -0.00127 0.00040 -0.00086 2.92084 D67 -2.83693 0.00000 0.00054 -0.00031 0.00024 -2.83670 D68 0.48539 0.00000 0.00007 -0.00001 0.00007 0.48546 D69 0.49383 0.00002 0.00052 0.00022 0.00075 0.49458 D70 -2.46704 0.00002 0.00006 0.00052 0.00058 -2.46645 D71 -0.25741 -0.00005 -0.00147 -0.00008 -0.00155 -0.25896 D72 2.69120 -0.00005 -0.00101 -0.00037 -0.00138 2.68983 D73 2.76230 0.00004 0.00249 0.00025 0.00274 2.76503 D74 -0.26082 0.00004 0.00245 -0.00005 0.00240 -0.25842 D75 -0.06627 -0.00003 0.00097 -0.00044 0.00053 -0.06574 D76 3.05895 -0.00003 0.00062 -0.00013 0.00048 3.05944 D77 1.26340 0.00002 0.00069 0.00006 0.00075 1.26415 D78 -1.89456 0.00002 0.00034 0.00037 0.00071 -1.89385 D79 -2.68384 0.00000 0.00108 -0.00029 0.00080 -2.68305 D80 0.44138 0.00000 0.00073 0.00002 0.00075 0.44213 D81 0.00815 -0.00000 -0.00004 0.00006 0.00002 0.00817 D82 3.13976 -0.00000 0.00036 -0.00031 0.00005 3.13981 D83 -3.12139 0.00000 0.00013 0.00004 0.00017 -3.12121 D84 0.01022 -0.00000 0.00053 -0.00033 0.00020 0.01042 D85 -2.95419 0.00000 0.00048 0.00001 0.00049 -2.95370 D86 0.18801 -0.00000 0.00060 -0.00017 0.00043 0.18844 D87 0.19780 0.00001 0.00006 0.00040 0.00046 0.19826 D88 -2.94318 0.00000 0.00018 0.00022 0.00040 -2.94278 D89 -3.13211 -0.00000 0.00020 -0.00022 -0.00003 -3.13213 D90 0.02206 -0.00001 0.00031 -0.00031 -0.00000 0.02206 D91 0.00888 -0.00000 0.00008 -0.00004 0.00004 0.00891 D92 -3.12014 -0.00000 0.00019 -0.00013 0.00006 -3.12008 D93 3.13404 0.00000 -0.00018 0.00023 0.00005 3.13409 D94 -0.00663 0.00001 -0.00033 0.00037 0.00004 -0.00659 D95 -0.00696 0.00000 -0.00007 0.00005 -0.00001 -0.00697 D96 3.13556 0.00000 -0.00021 0.00019 -0.00002 3.13553 D97 -0.00471 -0.00000 0.00001 -0.00005 -0.00004 -0.00475 D98 -3.14010 0.00000 -0.00001 0.00002 0.00001 -3.14009 D99 3.12451 0.00000 -0.00010 0.00004 -0.00006 3.12445 D100 -0.01088 0.00000 -0.00012 0.00011 -0.00002 -0.01090 D101 -0.00148 0.00000 -0.00011 0.00013 0.00002 -0.00146 D102 -3.13972 0.00000 -0.00017 0.00019 0.00002 -3.13970 D103 3.13393 0.00000 -0.00009 0.00006 -0.00003 3.13390 D104 -0.00431 0.00000 -0.00015 0.00013 -0.00002 -0.00433 D105 0.00337 -0.00000 0.00012 -0.00012 0.00000 0.00337 D106 -3.13997 -0.00000 0.00006 -0.00005 0.00001 -3.13996 D107 -3.14158 -0.00000 0.00018 -0.00018 -0.00000 -3.14158 D108 -0.00174 -0.00000 0.00012 -0.00012 0.00001 -0.00173 D109 0.00091 0.00000 -0.00003 0.00003 -0.00000 0.00090 D110 3.14157 -0.00000 0.00012 -0.00011 0.00000 3.14157 D111 -3.13893 -0.00000 0.00003 -0.00004 -0.00001 -3.13894 D112 0.00173 -0.00000 0.00018 -0.00018 -0.00000 0.00173 Item Value Threshold Converged? Maximum Force 0.000303 0.000002 NO RMS Force 0.000045 0.000001 NO Maximum Displacement 0.013502 0.000006 NO RMS Displacement 0.001965 0.000004 NO Predicted change in Energy=-1.316888D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.702784 5.253660 7.297337 2 9 0 -1.103273 8.023157 3.908200 3 9 0 3.911040 9.705006 3.991714 4 8 0 3.117026 5.637154 4.847532 5 1 0 3.290762 5.420124 3.909693 6 7 0 5.254103 7.456897 0.931147 7 7 0 4.372674 6.039541 2.443002 8 7 0 4.970451 7.083002 3.066867 9 7 0 2.058009 7.509429 8.468024 10 7 0 -0.514069 9.401152 15.385125 11 6 0 4.566850 6.313386 1.165247 12 6 0 5.485332 7.914754 2.149817 13 6 0 4.955926 7.170454 4.517034 14 6 0 3.554252 6.927076 5.046067 15 6 0 2.442935 8.029826 4.940517 16 6 0 1.080759 7.558570 4.603305 17 6 0 0.133122 8.437426 4.226093 18 6 0 0.375231 9.856719 4.393858 19 6 0 1.663546 10.256848 4.349309 20 6 0 2.679679 9.396291 4.452793 21 6 0 3.103242 7.549673 6.298739 22 6 0 2.322426 6.881128 7.359459 23 6 0 1.047142 5.474464 8.866320 24 6 0 1.334865 6.725036 9.338509 25 6 0 0.939186 7.283236 10.646182 26 6 0 0.402958 6.471821 11.653746 27 6 0 0.025574 7.011646 12.872564 28 6 0 0.186669 8.382753 13.103300 29 6 0 0.728045 9.202798 12.107464 30 6 0 1.099960 8.652199 10.891152 31 6 0 -0.200649 8.946447 14.365305 32 1 0 4.199782 5.664389 0.383611 33 1 0 6.005202 8.824403 2.410324 34 1 0 0.851394 6.503912 4.680128 35 1 0 -0.453095 10.486726 4.712899 36 1 0 3.743135 8.325247 6.706838 37 1 0 0.485135 4.684094 9.341845 38 1 0 0.286768 5.405201 11.496295 39 1 0 -0.387435 6.376405 13.647809 40 1 0 0.853458 10.264327 12.288595 41 1 0 1.519862 9.280838 10.115176 42 1 0 5.340606 8.145860 4.801856 43 1 0 5.603627 6.392920 4.930199 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.199069 0.000000 3 F 5.968083 5.289512 0.000000 4 O 2.854591 4.938247 4.232056 0.000000 5 H 3.745065 5.107185 4.330322 0.978176 0.000000 6 N 7.615411 7.042707 4.028012 4.818364 4.107906 7 N 5.595578 6.005626 4.005902 2.742323 1.924940 8 N 5.649869 6.203375 2.975332 2.948971 2.509358 9 N 2.566161 5.572218 5.318989 4.211282 5.163648 10 N 9.355664 11.574361 12.226354 11.764072 12.728349 11 C 6.850432 6.526669 4.463416 4.014786 3.155678 12 C 6.919975 6.820072 3.012637 4.251353 3.759851 13 C 4.689042 6.149120 2.791362 2.416979 2.491042 14 C 3.361023 4.918199 2.992633 1.376401 1.905696 15 C 3.716116 3.693416 2.421113 2.487553 2.931203 16 C 3.599629 2.338591 3.604403 2.810315 3.152486 17 C 4.693905 1.342144 3.991786 4.139009 4.378917 18 C 5.601851 2.404951 3.561838 5.052523 5.330865 19 C 5.807262 3.583189 2.341716 4.868511 5.122011 20 C 5.119291 4.061133 1.350611 3.805023 4.059346 21 C 2.868825 4.861443 3.258890 2.400816 3.205883 22 C 1.742546 4.995080 4.673295 2.913526 3.869508 23 C 1.714738 5.975205 7.061245 4.523444 5.441041 24 C 2.542970 6.092445 6.641169 4.952621 5.916111 25 C 3.989615 7.079515 7.679768 6.409127 7.374373 26 C 4.706565 8.041694 9.025899 7.374780 8.331616 27 C 6.081669 9.091604 10.060841 8.709043 9.670959 28 C 6.767498 9.292100 9.931782 9.180577 10.145687 29 C 6.299454 8.483702 8.732071 8.433721 9.385072 30 C 4.982867 7.349254 7.524149 7.048715 7.999167 31 C 8.198530 10.536519 11.184489 10.608788 11.573449 32 H 7.362289 6.790354 5.424791 4.593440 3.649553 33 H 7.425894 7.308629 2.767991 4.943693 4.604933 34 H 3.022876 2.593203 4.481333 2.431539 2.778252 35 H 6.221906 2.671974 4.491867 6.023474 6.350754 36 H 3.734483 5.604579 3.050218 3.327893 4.058128 37 H 2.446853 6.572433 8.097548 5.294716 6.158048 38 H 4.433882 8.146477 9.377761 7.229814 8.159701 39 H 6.779238 9.903747 11.081365 9.501190 10.453445 40 H 7.123257 8.892843 8.860016 9.050077 9.980619 41 H 4.918520 6.854863 6.587445 6.601169 7.519922 42 H 5.275035 6.506709 2.265155 3.352611 3.525260 43 H 4.702960 6.977440 3.836081 2.600231 2.708710 6 7 8 9 10 6 N 0.000000 7 N 2.252003 0.000000 8 N 2.186677 1.354753 0.000000 9 N 8.186714 6.619603 6.151151 0.000000 10 N 15.683412 14.236546 13.681859 7.618430 0.000000 11 C 1.354524 1.321118 2.090780 7.813793 15.412818 12 C 1.322216 2.200089 1.340856 7.199345 14.607380 13 C 3.609646 2.433261 1.452874 4.911532 12.369812 14 C 4.483610 2.869404 2.438681 3.779904 11.382812 15 C 4.930107 3.731315 3.285632 3.586403 10.941400 16 C 5.559845 4.220316 4.209099 3.986663 11.053787 17 C 6.167864 5.186817 5.155388 4.749773 11.219252 18 C 6.446154 5.861420 5.529057 4.994031 11.036591 19 C 5.693474 5.362747 4.759577 4.966662 11.281111 20 C 4.773981 4.263011 3.538324 4.479822 11.389290 21 C 5.783239 4.331127 3.761548 2.408305 9.953659 22 C 7.088683 5.392897 5.047686 1.301382 8.877361 23 C 9.197582 7.255170 7.184247 2.306854 7.768596 24 C 9.304826 7.566122 7.258038 1.376936 6.865983 25 C 10.631584 8.979298 8.587037 2.459126 5.390278 26 C 11.810084 10.039089 9.745256 3.736930 4.831678 27 C 13.043511 11.340989 10.982194 4.876325 3.509119 28 C 13.217314 11.689963 11.193923 5.074484 2.595168 29 C 12.183736 10.802376 10.209012 4.228690 3.510734 30 C 10.857593 9.429097 8.869188 2.845228 4.833407 31 C 14.575653 13.096056 12.564529 6.476455 1.159751 32 H 2.150459 2.100410 3.131494 8.564409 16.162586 33 H 2.149927 3.228261 2.129374 7.348825 14.531999 34 H 5.860621 4.197593 4.461456 4.100627 11.173874 35 H 7.486897 6.943914 6.611325 5.410259 10.727469 36 H 6.032882 4.878634 4.037186 2.570406 9.725946 37 H 10.058396 8.033943 8.077634 3.349628 7.731124 38 H 11.853531 9.952845 9.788113 4.090903 5.633114 39 H 13.953777 12.178663 11.881185 5.839016 3.490472 40 H 12.499558 11.276941 10.588235 4.861807 3.493379 41 H 10.080560 8.803795 8.149583 2.478024 5.650107 42 H 3.932498 3.307214 2.068059 4.961984 12.159711 43 H 4.152906 2.797548 2.085457 5.131687 12.481231 11 12 13 14 15 11 C 0.000000 12 C 2.092215 0.000000 13 C 3.481439 2.537316 0.000000 14 C 4.057429 3.618403 1.517826 0.000000 15 C 4.659382 4.130063 2.689420 1.569147 0.000000 16 C 5.052085 5.054378 3.895510 2.590944 1.480310 17 C 5.791223 5.764569 4.994927 3.828530 2.451892 18 C 6.367795 5.909321 5.311681 4.371998 2.812788 19 C 5.841088 4.992916 4.515941 3.891995 2.432407 20 C 4.886069 3.920502 3.184302 2.685866 1.470085 21 C 5.479351 4.798040 2.598214 1.469770 1.584713 22 C 6.612717 6.181644 3.885667 2.621314 2.680542 23 C 8.508740 8.412131 6.088617 4.794791 4.887744 24 C 8.798716 8.385648 6.046247 4.836483 4.719389 25 C 10.197484 9.656836 7.328941 6.190858 5.947543 26 C 11.285907 10.873695 8.494131 7.334803 7.187233 27 C 12.576645 12.066559 9.703013 8.585614 8.354501 28 C 12.883531 12.176766 9.896435 8.853170 8.476221 29 C 11.950616 11.110606 8.923005 7.939124 7.462026 30 C 10.586906 9.807458 7.595618 6.569978 6.131964 31 C 14.279481 13.513434 11.257569 10.248187 9.831345 32 H 1.080227 3.136282 4.463762 4.873354 5.426527 33 H 3.150282 1.079625 2.876587 4.068678 4.441056 34 H 5.118134 5.465009 4.161497 2.760149 2.220184 35 H 7.429836 6.960556 6.347719 5.370376 3.804624 36 H 5.952757 4.895937 2.756746 2.179156 2.213071 37 H 9.282874 9.336188 7.031981 5.736215 5.865031 38 H 11.219378 10.985425 8.580631 7.389046 7.383490 39 H 13.429939 13.002297 10.609103 9.477875 9.303856 40 H 12.374493 11.391645 9.316622 8.419368 7.843066 41 H 9.909144 9.002115 6.899235 5.947673 5.403165 42 H 4.145067 2.666021 1.086517 2.176266 2.903306 43 H 3.905905 3.171829 1.093061 2.121011 3.559430 16 17 18 19 20 16 C 0.000000 17 C 1.346362 0.000000 18 C 2.413116 1.449536 0.000000 19 C 2.772157 2.380688 1.349757 0.000000 20 C 2.440577 2.730524 2.350733 1.335587 0.000000 21 C 2.639131 3.729018 4.048836 3.633428 2.645169 22 C 3.097910 4.127117 4.630388 4.570625 3.860360 23 C 4.745305 5.580886 6.297503 6.607159 6.125775 24 C 4.814717 5.523881 5.931097 6.121589 5.728381 25 C 6.050803 6.572628 6.784719 7.001263 6.771439 26 C 7.165832 7.688071 8.010260 8.322879 8.098747 27 C 8.354231 8.763895 8.950148 9.266076 9.144580 28 C 8.586535 8.877537 8.835299 9.073355 9.059450 29 C 7.690272 7.940764 7.749309 7.885122 7.901917 30 C 6.382272 6.738242 6.647625 6.759307 6.670955 31 C 9.943080 10.157466 10.029456 10.271930 10.332306 32 H 5.578714 6.244367 6.948734 6.576467 5.726783 33 H 5.537296 6.158579 6.057777 4.966039 3.944343 34 H 1.082041 2.111998 3.398528 3.854031 3.429309 35 H 3.307388 2.186381 1.088494 2.159910 3.327308 36 H 3.478633 4.381652 4.363263 3.689677 2.712710 37 H 5.574149 6.354709 7.158960 7.574276 7.136081 38 H 7.265034 7.878694 8.382627 8.747194 8.441904 39 H 9.238840 9.658546 9.916141 10.282338 10.152597 40 H 8.150857 8.298216 7.919704 7.980512 8.092488 41 H 5.791350 6.108656 5.863045 5.849655 5.781097 42 H 4.304722 5.247323 5.267680 4.264017 2.960736 43 H 4.682087 5.882363 6.294577 5.549019 4.218724 21 22 23 24 25 21 C 0.000000 22 C 1.477076 0.000000 23 C 3.889282 2.423981 0.000000 24 C 3.612117 2.217269 1.367362 0.000000 25 C 4.863578 3.588537 2.539926 1.475859 0.000000 26 C 6.093390 4.721524 3.029758 2.508563 1.400400 27 C 7.278508 5.973850 4.410954 3.779673 2.421822 28 C 7.449998 6.309362 5.210620 4.270835 2.795111 29 C 6.489658 5.520485 4.950486 3.764923 2.421702 30 C 5.130200 4.135694 3.768386 2.485927 1.399970 31 C 8.828146 7.727440 6.621970 5.706237 4.230528 32 H 6.304398 7.325801 9.051605 9.461655 10.889101 33 H 5.016580 6.467851 8.802519 8.615053 9.791275 34 H 2.963838 3.079779 4.315355 4.688620 6.017380 35 H 4.877366 5.263851 6.680149 6.224418 6.885103 36 H 1.085137 2.128334 4.478694 3.909748 4.946347 37 H 4.932192 3.483167 1.080120 2.210768 2.943297 38 H 6.288551 4.841041 2.738564 2.737976 2.162258 39 H 8.220110 6.865963 5.072884 4.653808 3.404707 40 H 6.950486 6.156321 5.890015 4.632639 3.404669 41 H 4.479868 3.741216 4.033806 2.677604 2.146990 42 H 2.757154 4.153347 6.487685 6.216585 7.367006 43 H 3.076184 4.111682 6.090826 6.145391 7.431160 26 27 28 29 30 26 C 0.000000 27 C 1.385405 0.000000 28 C 2.408246 1.399687 0.000000 29 C 2.787433 2.424869 1.399019 0.000000 30 C 2.412760 2.787779 2.408382 1.385964 0.000000 31 C 3.720305 2.454161 1.435417 2.454799 3.721278 32 H 11.919889 13.236806 13.611945 12.728787 11.355364 33 H 11.061674 12.186078 12.181548 11.046542 9.798749 34 H 6.988095 8.249593 8.655734 7.903450 6.576758 35 H 8.063972 8.881747 8.673801 7.597575 6.629349 36 H 6.250109 7.318604 7.318912 6.247209 4.960015 37 H 2.923628 4.253783 5.283720 5.303427 4.303976 38 H 1.084421 2.131433 3.385011 3.871692 3.401540 39 H 2.147118 1.084027 2.156737 3.406679 3.871788 40 H 3.871575 3.406808 2.156079 1.084150 2.147690 41 H 3.391939 3.871087 3.393059 2.145291 1.083348 42 H 8.609946 9.729970 9.774107 8.704294 7.437673 43 H 8.500545 9.725155 10.005121 9.120298 7.805146 31 32 33 34 35 31 C 0.000000 32 H 15.020767 0.000000 33 H 13.470303 4.165668 0.000000 34 H 10.043676 5.511493 6.090847 0.000000 35 H 9.777787 7.977903 7.055124 4.191130 0.000000 36 H 8.636633 6.875456 4.881203 3.973283 5.124074 37 H 6.623677 9.747283 9.780556 5.017718 7.481842 38 H 4.583582 11.784336 11.267045 6.927200 8.507864 39 H 2.674846 14.053059 13.158251 9.053744 9.835226 40 H 2.675944 13.194164 11.233614 8.487020 7.690755 41 H 4.597344 10.722128 8.927001 6.139863 5.876335 42 H 11.081787 5.194234 2.573234 4.781614 6.249364 43 H 11.367996 4.813834 3.524647 4.760102 7.313710 36 37 38 39 40 36 H 0.000000 37 H 5.551199 0.000000 38 H 6.588781 2.280569 0.000000 39 H 8.308831 4.708144 2.454955 0.000000 40 H 6.577710 6.321234 4.955804 4.301536 0.000000 41 H 4.180055 4.774804 4.295181 4.955099 2.476913 42 H 2.492599 7.494726 8.824285 10.686080 8.981852 43 H 3.217416 6.970055 8.506362 10.577798 9.575901 41 42 43 41 H 0.000000 42 H 6.642111 0.000000 43 H 7.204248 1.777203 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3252649 0.0642890 0.0619106 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.2895269175 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.2553960701 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ 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-94797.chk" B after Tr= 0.000392 0.000572 -0.000532 Rot= 1.000000 -0.000015 0.000020 0.000013 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36372972. Iteration 1 A*A^-1 deviation from unit magnitude is 5.55D-15 for 29. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3329 1230. Iteration 1 A^-1*A deviation from unit magnitude is 5.55D-15 for 29. Iteration 1 A^-1*A deviation from orthogonality is 1.83D-15 for 2482 2412. Error on total polarization charges = 0.00838 SCF Done: E(RwB97XD) = -1754.31092415 A.U. after 9 cycles NFock= 9 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 -0.000045004 -0.000066057 0.000031758 2 9 -0.000144964 -0.000099022 -0.000031922 3 9 -0.000137123 -0.000025837 0.000089823 4 8 -0.000031557 -0.000065455 -0.000243495 5 1 -0.000010696 0.000025609 0.000238278 6 7 0.000039359 0.000096535 -0.000332528 7 7 0.000010818 0.000035321 0.000073479 8 7 0.000113269 -0.000049763 -0.000264602 9 7 0.000000144 0.000074294 0.000089802 10 7 -0.000015157 0.000051132 0.000086082 11 6 0.000001118 -0.000069301 0.000160084 12 6 -0.000120806 -0.000008880 0.000284352 13 6 -0.000074370 0.000038208 0.000027995 14 6 0.000213950 0.000017021 -0.000010657 15 6 -0.000108284 -0.000012634 0.000222484 16 6 -0.000014797 0.000112215 -0.000010711 17 6 0.000205647 0.000023515 -0.000001160 18 6 -0.000132205 0.000061817 0.000037222 19 6 0.000048021 -0.000012247 -0.000086722 20 6 0.000146030 0.000023314 -0.000056127 21 6 -0.000072201 -0.000014769 -0.000116280 22 6 0.000025172 -0.000036885 -0.000033946 23 6 0.000004898 0.000021613 -0.000015043 24 6 0.000020727 -0.000020386 -0.000014116 25 6 -0.000000483 0.000083546 -0.000005528 26 6 0.000021367 -0.000085579 -0.000067445 27 6 -0.000055190 0.000037091 0.000159647 28 6 0.000027444 -0.000067791 -0.000087953 29 6 -0.000012894 0.000156882 0.000100737 30 6 0.000005991 -0.000122703 -0.000056056 31 6 0.000003132 -0.000065176 -0.000083445 32 1 0.000006236 0.000014648 0.000020414 33 1 0.000015281 -0.000046083 0.000013396 34 1 0.000005592 0.000005350 -0.000006262 35 1 0.000045282 -0.000017277 0.000013510 36 1 -0.000001305 -0.000003887 -0.000041792 37 1 0.000028926 0.000000413 -0.000044354 38 1 -0.000004725 0.000042773 0.000018805 39 1 0.000016735 0.000004902 -0.000040790 40 1 0.000000666 -0.000043082 -0.000024992 41 1 -0.000013786 0.000012063 0.000015917 42 1 0.000015343 -0.000032679 0.000005993 43 1 -0.000025600 0.000027229 -0.000013853 ------------------------------------------------------------------- Cartesian Forces: Max 0.000332528 RMS 0.000085913 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000236030 RMS 0.000041504 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= -1.57D-06 DEPred=-1.32D-06 R= 1.19D+00 TightC=F SS= 1.41D+00 RLast= 1.49D-02 DXNew= 3.0294D-01 4.4730D-02 Trust test= 1.19D+00 RLast= 1.49D-02 DXMaxT set to 1.80D-01 ITU= 1 1 1 1 1 1 1 -1 1 0 Eigenvalues --- 0.00218 0.00648 0.01055 0.01090 0.01140 Eigenvalues --- 0.01449 0.01526 0.01626 0.01663 0.01690 Eigenvalues --- 0.01788 0.01830 0.01856 0.01956 0.02093 Eigenvalues --- 0.02099 0.02105 0.02153 0.02158 0.02167 Eigenvalues --- 0.02187 0.02188 0.02213 0.02214 0.02217 Eigenvalues --- 0.02320 0.02386 0.02418 0.02479 0.02490 Eigenvalues --- 0.02527 0.02576 0.02631 0.02914 0.03054 Eigenvalues --- 0.04250 0.04612 0.05065 0.05640 0.06487 Eigenvalues --- 0.06633 0.09163 0.09302 0.10980 0.12811 Eigenvalues --- 0.12857 0.15814 0.15953 0.15998 0.15999 Eigenvalues --- 0.16001 0.16002 0.16006 0.16036 0.16110 Eigenvalues --- 0.16715 0.17532 0.17892 0.20406 0.20888 Eigenvalues --- 0.22025 0.22823 0.23005 0.23132 0.23463 Eigenvalues --- 0.23969 0.24195 0.24277 0.24343 0.24647 Eigenvalues --- 0.24975 0.25000 0.25036 0.25567 0.25668 Eigenvalues --- 0.28200 0.30011 0.30480 0.30734 0.32447 Eigenvalues --- 0.32941 0.33474 0.33880 0.34444 0.34985 Eigenvalues --- 0.35011 0.35152 0.35209 0.35309 0.35380 Eigenvalues --- 0.35424 0.35430 0.35570 0.35615 0.35730 Eigenvalues --- 0.35922 0.35948 0.36358 0.37093 0.40315 Eigenvalues --- 0.41941 0.42544 0.43552 0.45824 0.46296 Eigenvalues --- 0.46787 0.47920 0.48119 0.49247 0.49617 Eigenvalues --- 0.50103 0.51188 0.52045 0.53236 0.54281 Eigenvalues --- 0.55185 0.56814 0.57673 0.59496 0.61956 Eigenvalues --- 0.63365 0.70824 1.28627 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 10 9 8 7 6 5 4 3 2 1 RFO step: Lambda=-2.40637622D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.44910 -0.03387 -0.30493 -0.13800 -0.07015 RFO-DIIS coefs: -0.00383 0.16336 -0.05243 0.00691 -0.01615 Iteration 1 RMS(Cart)= 0.00211855 RMS(Int)= 0.00000207 Iteration 2 RMS(Cart)= 0.00000285 RMS(Int)= 0.00000082 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000082 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29293 0.00004 0.00025 -0.00001 0.00024 3.29317 R2 3.24039 -0.00005 0.00001 -0.00011 -0.00010 3.24029 R3 2.53628 0.00017 -0.00052 0.00042 -0.00010 2.53618 R4 2.55229 -0.00016 0.00063 -0.00040 0.00023 2.55252 R5 1.84849 -0.00024 -0.00009 -0.00021 -0.00030 1.84819 R6 2.60102 0.00005 0.00020 -0.00006 0.00014 2.60116 R7 2.55968 0.00011 0.00010 0.00010 0.00020 2.55988 R8 2.49863 0.00018 -0.00025 0.00036 0.00011 2.49873 R9 2.56011 -0.00013 0.00035 -0.00028 0.00007 2.56018 R10 2.49655 -0.00004 -0.00011 0.00001 -0.00010 2.49645 R11 2.53385 -0.00014 0.00024 -0.00029 -0.00005 2.53380 R12 2.74553 0.00005 -0.00015 0.00014 -0.00001 2.74553 R13 2.45926 0.00010 -0.00012 0.00015 0.00002 2.45928 R14 2.60203 0.00000 0.00030 -0.00016 0.00014 2.60217 R15 2.19161 0.00010 0.00003 0.00003 0.00006 2.19167 R16 2.04133 -0.00002 -0.00005 0.00001 -0.00004 2.04129 R17 2.04020 -0.00003 -0.00007 0.00000 -0.00007 2.04013 R18 2.86828 -0.00002 0.00031 -0.00017 0.00014 2.86842 R19 2.05322 -0.00002 -0.00011 -0.00001 -0.00012 2.05310 R20 2.06559 -0.00004 -0.00021 0.00007 -0.00014 2.06545 R21 2.96526 0.00009 0.00004 0.00055 0.00059 2.96585 R22 2.77746 -0.00002 -0.00019 0.00002 -0.00017 2.77729 R23 2.79738 -0.00005 -0.00033 -0.00007 -0.00040 2.79698 R24 2.77806 0.00001 0.00009 -0.00003 0.00006 2.77812 R25 2.99467 -0.00007 -0.00027 -0.00018 -0.00045 2.99422 R26 2.54426 -0.00005 0.00025 -0.00017 0.00009 2.54434 R27 2.04476 -0.00001 -0.00003 0.00002 -0.00001 2.04475 R28 2.73923 0.00003 -0.00007 -0.00004 -0.00011 2.73912 R29 2.55067 0.00006 0.00005 0.00012 0.00018 2.55085 R30 2.05696 -0.00004 0.00004 -0.00008 -0.00004 2.05692 R31 2.52389 0.00002 -0.00033 0.00021 -0.00013 2.52377 R32 2.79127 0.00002 0.00010 0.00001 0.00011 2.79138 R33 2.05061 -0.00002 -0.00008 0.00003 -0.00005 2.05056 R34 2.58394 0.00001 -0.00003 0.00002 -0.00002 2.58392 R35 2.04113 -0.00003 -0.00006 -0.00002 -0.00008 2.04106 R36 2.78897 0.00003 -0.00005 0.00006 0.00001 2.78898 R37 2.64637 0.00003 0.00008 -0.00002 0.00006 2.64643 R38 2.64556 -0.00005 0.00035 -0.00027 0.00008 2.64564 R39 2.61804 0.00007 -0.00020 0.00022 0.00003 2.61806 R40 2.04926 -0.00005 -0.00009 -0.00002 -0.00011 2.04915 R41 2.64502 -0.00003 0.00021 -0.00018 0.00003 2.64506 R42 2.04851 -0.00004 -0.00003 -0.00005 -0.00008 2.04843 R43 2.64376 0.00001 0.00015 -0.00008 0.00007 2.64383 R44 2.71255 0.00000 -0.00026 0.00015 -0.00011 2.71244 R45 2.61909 0.00007 -0.00028 0.00025 -0.00003 2.61906 R46 2.04875 -0.00005 0.00001 -0.00008 -0.00007 2.04867 R47 2.04723 -0.00001 -0.00011 0.00005 -0.00006 2.04718 A1 1.55388 -0.00002 0.00022 -0.00021 0.00002 1.55389 A2 1.86482 0.00003 -0.00000 0.00024 0.00023 1.86505 A3 1.79443 -0.00017 0.00045 -0.00044 0.00001 1.79444 A4 1.79351 -0.00003 0.00019 -0.00007 0.00012 1.79363 A5 1.90950 0.00008 -0.00011 0.00008 -0.00003 1.90947 A6 2.09624 -0.00007 -0.00048 0.00017 -0.00030 2.09593 A7 2.27727 -0.00001 0.00060 -0.00027 0.00033 2.27760 A8 1.95002 -0.00004 0.00003 -0.00008 -0.00006 1.94996 A9 2.00063 0.00008 -0.00033 0.00022 -0.00011 2.00052 A10 2.15863 -0.00003 0.00028 -0.00017 0.00011 2.15873 A11 2.12393 -0.00004 0.00005 -0.00005 -0.00000 2.12393 A12 1.92667 0.00004 -0.00020 0.00020 0.00000 1.92668 A13 2.21226 0.00000 0.00033 -0.00010 0.00023 2.21249 A14 2.14424 -0.00004 -0.00013 -0.00010 -0.00023 2.14401 A15 1.92568 0.00003 -0.00037 0.00031 -0.00006 1.92562 A16 1.88825 0.00001 0.00049 -0.00016 0.00033 1.88858 A17 1.90556 -0.00003 0.00005 -0.00014 -0.00010 1.90546 A18 1.96009 -0.00001 0.00056 -0.00031 0.00025 1.96034 A19 1.87696 -0.00000 -0.00077 0.00038 -0.00039 1.87657 A20 1.90679 -0.00000 0.00004 -0.00008 -0.00004 1.90676 A21 1.97507 -0.00001 -0.00055 0.00029 -0.00027 1.97480 A22 2.00858 -0.00000 -0.00032 0.00009 -0.00023 2.00836 A23 2.00694 -0.00002 0.00009 -0.00011 -0.00002 2.00692 A24 2.11519 0.00002 0.00066 -0.00022 0.00044 2.11563 A25 2.10891 0.00004 0.00050 -0.00009 0.00041 2.10931 A26 2.03008 0.00004 -0.00050 0.00003 -0.00047 2.02962 A27 2.16699 -0.00002 -0.00051 -0.00012 -0.00062 2.16637 A28 1.94822 -0.00003 0.00025 -0.00009 0.00016 1.94837 A29 2.07397 0.00003 0.00020 0.00029 0.00049 2.07446 A30 2.09310 0.00002 0.00047 0.00000 0.00047 2.09358 A31 2.09867 0.00006 0.00044 -0.00004 0.00040 2.09907 A32 2.08194 -0.00003 -0.00018 0.00005 -0.00013 2.08181 A33 2.10242 -0.00003 -0.00027 0.00001 -0.00026 2.10216 A34 2.10979 -0.00006 0.00030 -0.00035 -0.00005 2.10973 A35 2.07545 0.00005 0.00022 0.00008 0.00030 2.07574 A36 2.08192 0.00001 -0.00057 0.00023 -0.00033 2.08159 A37 2.03293 -0.00006 0.00006 -0.00000 0.00006 2.03299 A38 2.06409 0.00005 -0.00017 0.00017 0.00000 2.06409 A39 2.17055 0.00001 0.00013 -0.00019 -0.00006 2.17049 A40 2.13248 0.00001 0.00017 -0.00026 -0.00009 2.13240 A41 2.06297 -0.00001 -0.00038 0.00005 -0.00033 2.06264 A42 2.11754 -0.00000 0.00014 -0.00020 -0.00006 2.11748 A43 2.09682 0.00001 0.00026 0.00018 0.00045 2.09726 A44 2.19264 0.00000 -0.00024 0.00016 -0.00007 2.19257 A45 2.02900 -0.00004 -0.00018 -0.00010 -0.00027 2.02873 A46 2.13218 -0.00001 -0.00011 0.00013 0.00002 2.13220 A47 1.92995 -0.00003 0.00028 -0.00039 -0.00011 1.92984 A48 1.94458 0.00003 0.00017 -0.00003 0.00014 1.94473 A49 1.99219 0.00001 -0.00019 0.00016 -0.00003 1.99215 A50 2.19580 -0.00001 -0.00023 0.00008 -0.00015 2.19565 A51 2.09510 -0.00000 0.00041 -0.00023 0.00018 2.09528 A52 1.93188 0.00005 -0.00023 0.00025 0.00002 1.93190 A53 2.10314 -0.00006 0.00047 -0.00044 0.00004 2.10317 A54 2.24810 0.00002 -0.00025 0.00018 -0.00006 2.24804 A55 1.99677 0.00000 0.00017 -0.00012 0.00005 1.99682 A56 2.07772 0.00000 0.00006 -0.00001 0.00005 2.07777 A57 2.20866 -0.00001 -0.00023 0.00013 -0.00010 2.20856 A58 2.11882 -0.00001 -0.00019 0.00011 -0.00008 2.11874 A59 2.08759 0.00001 0.00005 -0.00000 0.00004 2.08764 A60 2.07677 -0.00000 0.00014 -0.00010 0.00004 2.07681 A61 2.10773 -0.00000 -0.00007 0.00004 -0.00002 2.10770 A62 2.10188 0.00002 0.00005 0.00001 0.00006 2.10194 A63 2.07351 -0.00001 0.00001 -0.00005 -0.00004 2.07347 A64 2.08906 -0.00003 -0.00008 -0.00001 -0.00009 2.08897 A65 2.09972 -0.00001 -0.00004 -0.00002 -0.00005 2.09967 A66 2.09439 0.00003 0.00012 0.00002 0.00014 2.09453 A67 2.09600 0.00005 0.00017 0.00001 0.00017 2.09617 A68 2.09274 -0.00003 -0.00012 0.00002 -0.00010 2.09264 A69 2.09445 -0.00002 -0.00005 -0.00003 -0.00008 2.09437 A70 2.08939 -0.00004 -0.00007 -0.00007 -0.00014 2.08925 A71 2.09413 0.00004 0.00006 0.00007 0.00013 2.09426 A72 2.09967 0.00000 0.00001 -0.00000 0.00001 2.09967 A73 2.10739 0.00003 -0.00009 0.00013 0.00004 2.10744 A74 2.07899 0.00001 0.00007 -0.00003 0.00004 2.07903 A75 2.09680 -0.00004 0.00001 -0.00010 -0.00009 2.09671 A76 3.14085 0.00004 0.00034 -0.00000 0.00033 3.14118 A77 3.14131 0.00002 -0.00013 0.00068 0.00055 3.14187 D1 0.00749 0.00000 0.00006 -0.00014 -0.00008 0.00740 D2 3.13351 0.00000 -0.00034 0.00029 -0.00005 3.13346 D3 -0.00849 -0.00000 -0.00008 0.00014 0.00006 -0.00843 D4 3.12206 0.00000 -0.00011 0.00007 -0.00004 3.12202 D5 -0.85623 0.00003 0.00117 0.00051 0.00167 -0.85456 D6 1.67988 0.00005 0.00110 0.00066 0.00176 1.68164 D7 2.90441 -0.00001 0.00093 0.00042 0.00135 2.90577 D8 -0.00810 0.00001 -0.00004 0.00013 0.00009 -0.00800 D9 3.13429 -0.00000 0.00001 -0.00005 -0.00003 3.13426 D10 0.00684 -0.00001 -0.00011 0.00005 -0.00007 0.00678 D11 -3.12980 -0.00002 -0.00011 -0.00031 -0.00042 -3.13022 D12 -0.00122 0.00001 -0.00023 0.00026 0.00003 -0.00119 D13 3.12208 0.00000 0.00051 -0.00048 0.00003 3.12211 D14 0.00589 -0.00001 0.00017 -0.00025 -0.00008 0.00581 D15 -3.13648 0.00000 0.00012 -0.00007 0.00005 -3.13643 D16 -0.00377 -0.00000 0.00023 -0.00021 0.00002 -0.00374 D17 3.13310 0.00001 0.00023 0.00014 0.00037 3.13347 D18 -3.12456 0.00001 -0.00060 0.00064 0.00004 -3.12452 D19 0.01231 0.00003 -0.00060 0.00098 0.00038 0.01269 D20 -0.83449 -0.00000 -0.00289 -0.00003 -0.00292 -0.83740 D21 -2.98502 -0.00002 -0.00367 0.00027 -0.00340 -2.98842 D22 1.22473 -0.00001 -0.00402 0.00053 -0.00349 1.22124 D23 2.28443 -0.00001 -0.00198 -0.00095 -0.00293 2.28150 D24 0.13390 -0.00003 -0.00276 -0.00066 -0.00341 0.13048 D25 -1.93954 -0.00002 -0.00311 -0.00039 -0.00350 -1.94304 D26 -0.00425 -0.00000 -0.00001 0.00009 0.00008 -0.00417 D27 -3.13125 -0.00000 0.00036 -0.00031 0.00005 -3.13120 D28 -0.00258 0.00000 -0.00005 0.00002 -0.00003 -0.00261 D29 -3.13502 0.00000 -0.00024 0.00020 -0.00004 -3.13507 D30 1.17310 -0.00003 0.00020 -0.00002 0.00018 1.17328 D31 -1.32174 -0.00004 0.00069 -0.00032 0.00037 -1.32138 D32 -2.62772 -0.00001 0.00026 0.00008 0.00033 -2.62738 D33 -3.00197 0.00000 0.00094 -0.00021 0.00072 -3.00125 D34 0.78637 -0.00001 0.00143 -0.00052 0.00091 0.78728 D35 -0.51960 0.00002 0.00100 -0.00012 0.00088 -0.51872 D36 -0.90360 -0.00001 0.00081 -0.00025 0.00057 -0.90304 D37 2.88474 -0.00002 0.00130 -0.00055 0.00075 2.88549 D38 1.57876 0.00000 0.00088 -0.00015 0.00072 1.57948 D39 -0.03085 -0.00004 -0.00031 -0.00057 -0.00087 -0.03173 D40 -2.58514 -0.00001 0.00108 -0.00020 0.00088 -2.58426 D41 2.45252 -0.00003 -0.00088 -0.00020 -0.00107 2.45145 D42 -0.10177 0.00000 0.00051 0.00017 0.00068 -0.10109 D43 0.07580 0.00002 0.00043 0.00018 0.00061 0.07640 D44 2.67097 0.00000 -0.00002 0.00023 0.00021 2.67118 D45 -2.39541 0.00001 0.00059 -0.00006 0.00053 -2.39487 D46 0.19977 -0.00001 0.00014 -0.00001 0.00013 0.19990 D47 -2.90499 0.00002 0.00321 0.00034 0.00356 -2.90143 D48 0.25514 0.00001 0.00334 -0.00015 0.00319 0.25834 D49 -0.27921 -0.00000 0.00178 0.00001 0.00179 -0.27742 D50 2.88093 -0.00001 0.00191 -0.00048 0.00142 2.88235 D51 2.27209 0.00001 0.00338 0.00032 0.00370 2.27579 D52 -0.85096 0.00000 0.00350 -0.00017 0.00333 -0.84763 D53 0.07085 -0.00002 -0.00445 -0.00033 -0.00478 0.06607 D54 3.09795 -0.00002 -0.00424 -0.00008 -0.00431 3.09364 D55 -2.50706 -0.00001 -0.00292 -0.00001 -0.00293 -2.50999 D56 0.52004 -0.00001 -0.00270 0.00023 -0.00247 0.51758 D57 1.23210 -0.00003 -0.00443 -0.00044 -0.00486 1.22724 D58 -2.02398 -0.00003 -0.00421 -0.00019 -0.00440 -2.02838 D59 -0.22049 -0.00000 -0.00056 -0.00042 -0.00098 -0.22147 D60 -2.56229 0.00001 -0.00107 -0.00004 -0.00110 -2.56339 D61 2.28131 -0.00000 0.00109 -0.00011 0.00098 2.28229 D62 -0.06049 0.00001 0.00058 0.00028 0.00086 -0.05963 D63 3.13312 -0.00000 -0.00075 0.00024 -0.00051 3.13260 D64 -0.20199 -0.00001 -0.00101 -0.00000 -0.00101 -0.20300 D65 -0.02724 0.00001 -0.00088 0.00073 -0.00014 -0.02738 D66 2.92084 0.00000 -0.00114 0.00050 -0.00064 2.92020 D67 -2.83670 -0.00001 0.00073 -0.00048 0.00025 -2.83645 D68 0.48546 0.00000 0.00055 -0.00029 0.00026 0.48572 D69 0.49458 0.00001 0.00097 -0.00019 0.00078 0.49536 D70 -2.46645 0.00002 0.00079 -0.00001 0.00079 -2.46567 D71 -0.25896 -0.00002 -0.00205 0.00047 -0.00159 -0.26055 D72 2.68983 -0.00003 -0.00190 0.00031 -0.00159 2.68824 D73 2.76503 0.00002 0.00311 -0.00018 0.00293 2.76796 D74 -0.25842 0.00002 0.00293 -0.00046 0.00247 -0.25596 D75 -0.06574 -0.00004 0.00049 -0.00039 0.00010 -0.06564 D76 3.05944 -0.00004 0.00007 0.00006 0.00013 3.05957 D77 1.26415 0.00003 0.00046 0.00010 0.00057 1.26472 D78 -1.89385 0.00003 0.00004 0.00056 0.00060 -1.89325 D79 -2.68305 -0.00000 0.00101 -0.00042 0.00059 -2.68246 D80 0.44213 0.00000 0.00059 0.00003 0.00062 0.44275 D81 0.00817 -0.00000 0.00009 -0.00012 -0.00003 0.00814 D82 3.13981 -0.00000 0.00030 -0.00032 -0.00002 3.13979 D83 -3.12121 -0.00000 0.00012 -0.00004 0.00008 -3.12113 D84 0.01042 -0.00000 0.00032 -0.00023 0.00009 0.01052 D85 -2.95370 0.00000 0.00051 0.00002 0.00054 -2.95316 D86 0.18844 -0.00000 0.00050 -0.00004 0.00046 0.18891 D87 0.19826 0.00000 0.00030 0.00022 0.00053 0.19879 D88 -2.94278 0.00000 0.00029 0.00016 0.00045 -2.94233 D89 -3.13213 -0.00000 0.00004 -0.00011 -0.00007 -3.13220 D90 0.02206 -0.00000 0.00007 -0.00015 -0.00008 0.02197 D91 0.00891 -0.00000 0.00005 -0.00004 0.00000 0.00892 D92 -3.12008 -0.00000 0.00008 -0.00009 -0.00001 -3.12009 D93 3.13409 0.00000 -0.00001 0.00010 0.00009 3.13418 D94 -0.00659 0.00001 -0.00006 0.00019 0.00012 -0.00647 D95 -0.00697 0.00000 -0.00002 0.00004 0.00002 -0.00695 D96 3.13553 0.00000 -0.00007 0.00013 0.00005 3.13559 D97 -0.00475 -0.00000 -0.00002 -0.00001 -0.00003 -0.00478 D98 -3.14009 -0.00000 -0.00001 0.00001 -0.00000 -3.14010 D99 3.12445 0.00000 -0.00005 0.00004 -0.00001 3.12443 D100 -0.01090 0.00000 -0.00004 0.00005 0.00001 -0.01089 D101 -0.00146 0.00000 -0.00003 0.00006 0.00003 -0.00143 D102 -3.13970 0.00000 -0.00008 0.00011 0.00003 -3.13967 D103 3.13390 0.00000 -0.00004 0.00005 0.00000 3.13391 D104 -0.00433 0.00000 -0.00009 0.00009 -0.00000 -0.00433 D105 0.00337 -0.00000 0.00006 -0.00007 -0.00001 0.00336 D106 -3.13996 -0.00000 0.00002 -0.00003 -0.00001 -3.13997 D107 -3.14158 -0.00000 0.00010 -0.00011 -0.00000 -3.14158 D108 -0.00173 -0.00000 0.00007 -0.00007 -0.00000 -0.00173 D109 0.00090 -0.00000 -0.00003 0.00001 -0.00002 0.00089 D110 3.14157 -0.00000 0.00002 -0.00007 -0.00005 3.14152 D111 -3.13894 -0.00000 0.00001 -0.00003 -0.00002 -3.13896 D112 0.00173 -0.00000 0.00006 -0.00011 -0.00005 0.00168 Item Value Threshold Converged? Maximum Force 0.000236 0.000002 NO RMS Force 0.000042 0.000001 NO Maximum Displacement 0.014854 0.000006 NO RMS Displacement 0.002118 0.000004 NO Predicted change in Energy=-1.058162D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.702947 5.254136 7.297837 2 9 0 -1.101610 8.022998 3.903315 3 9 0 3.913710 9.705453 3.996072 4 8 0 3.115986 5.637920 4.847847 5 1 0 3.290716 5.420280 3.910500 6 7 0 5.251104 7.457221 0.931024 7 7 0 4.373648 6.038153 2.443535 8 7 0 4.969750 7.082865 3.066992 9 7 0 2.058029 7.509937 8.468705 10 7 0 -0.513452 9.399779 15.386490 11 6 0 4.566341 6.312203 1.165655 12 6 0 5.482292 7.915603 2.149566 13 6 0 4.955810 7.169938 4.517183 14 6 0 3.554013 6.927619 5.046588 15 6 0 2.442820 8.030983 4.941531 16 6 0 1.081060 7.559802 4.603468 17 6 0 0.134177 8.437918 4.222493 18 6 0 0.376302 9.857390 4.388200 19 6 0 1.664817 10.257317 4.344766 20 6 0 2.680565 9.396981 4.452887 21 6 0 3.103270 7.550290 6.299214 22 6 0 2.322516 6.881760 7.360073 23 6 0 1.047420 5.474707 8.866844 24 6 0 1.334992 6.725263 9.339143 25 6 0 0.939235 7.283151 10.646935 26 6 0 0.403747 6.471231 11.654530 27 6 0 0.026327 7.010675 12.873521 28 6 0 0.186714 8.381876 13.104294 29 6 0 0.727339 9.202497 12.108471 30 6 0 1.099242 8.652222 10.892028 31 6 0 -0.200600 8.945134 14.366432 32 1 0 4.199985 5.662394 0.384390 33 1 0 6.000734 8.826069 2.409913 34 1 0 0.851139 6.505420 4.682335 35 1 0 -0.452332 10.488070 4.705039 36 1 0 3.743660 8.325505 6.707141 37 1 0 0.485495 4.684306 9.342322 38 1 0 0.288153 5.404613 11.497015 39 1 0 -0.386080 6.375060 13.648722 40 1 0 0.852175 10.264046 12.289657 41 1 0 1.518504 9.281236 10.116052 42 1 0 5.341839 8.144603 4.802476 43 1 0 5.602499 6.391374 4.929800 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.201435 0.000000 3 F 5.966855 5.290813 0.000000 4 O 2.854194 4.936483 4.231632 0.000000 5 H 3.744686 5.105558 4.331068 0.978018 0.000000 6 N 7.614415 7.036448 4.029601 4.817685 4.107253 7 N 5.595675 6.004083 4.008865 2.742739 1.925226 8 N 5.649452 6.200379 2.975966 2.948856 2.508954 9 N 2.566253 5.575782 5.316793 4.211215 5.163663 10 N 9.355484 11.580362 12.224354 11.763817 12.728176 11 C 6.849978 6.522827 4.466692 4.014565 3.155459 12 C 6.918927 6.814318 3.012241 4.250643 3.759060 13 C 4.688652 6.147918 2.790406 2.416892 2.490363 14 C 3.360821 4.917495 2.991542 1.376477 1.905806 15 C 3.716244 3.693365 2.421005 2.487705 2.932187 16 C 3.600342 2.338550 3.605087 2.809675 3.152830 17 C 4.696302 1.342090 3.992841 4.137903 4.378037 18 C 5.604991 2.405064 3.562317 5.051838 5.330098 19 C 5.809811 3.583320 2.341722 4.868040 5.121431 20 C 5.119829 4.061369 1.350733 3.804750 4.059633 21 C 2.868881 4.862592 3.256686 2.400788 3.205937 22 C 1.742671 4.997624 4.671364 2.913419 3.869482 23 C 1.714686 5.979025 7.059692 4.523045 5.440651 24 C 2.542938 6.096669 6.639256 4.952372 5.915911 25 C 3.989563 7.084408 7.677827 6.408935 7.374233 26 C 4.706380 8.047075 9.023968 7.374386 8.331212 27 C 6.081508 9.097343 10.058961 8.708725 9.670644 28 C 6.767323 9.297666 9.929858 9.180351 10.145528 29 C 6.299489 8.488868 8.730232 8.433772 9.385244 30 C 4.982937 7.354032 7.522283 7.048787 7.999359 31 C 8.198291 10.542247 11.182575 10.608527 11.573262 32 H 7.361904 6.786914 5.428860 4.593268 3.649499 33 H 7.424384 7.301949 2.764938 4.942629 4.603841 34 H 3.021943 2.592903 4.482244 2.430943 2.779351 35 H 6.225905 2.672247 4.491932 6.023059 6.350133 36 H 3.734534 5.606211 3.046813 3.327771 4.057917 37 H 2.446796 6.576364 8.096108 5.294258 6.157566 38 H 4.433664 8.151789 9.375822 7.229281 8.159096 39 H 6.778956 9.909624 11.079412 9.500697 10.452914 40 H 7.123291 8.897771 8.858250 9.050216 9.980923 41 H 4.918728 6.859028 6.585676 6.601490 7.520412 42 H 5.274767 6.507021 2.264088 3.352601 3.524864 43 H 4.701853 6.975740 3.834967 2.599452 2.706721 6 7 8 9 10 6 N 0.000000 7 N 2.251971 0.000000 8 N 2.186701 1.354791 0.000000 9 N 8.186278 6.620491 6.151342 0.000000 10 N 15.683244 14.237427 13.682237 7.618383 0.000000 11 C 1.354629 1.321065 2.090872 7.814137 15.413292 12 C 1.322272 2.200074 1.340829 7.198726 14.607118 13 C 3.609746 2.433077 1.452869 4.911951 12.370402 14 C 4.483131 2.870337 2.438691 3.779940 11.382856 15 C 4.929486 3.733557 3.286062 3.586155 10.941221 16 C 5.557574 4.221594 4.208341 3.987106 11.054481 17 C 6.162668 5.186200 5.153068 4.753175 11.224056 18 C 6.440231 5.860636 5.526603 4.998926 11.043707 19 C 5.688201 5.362255 4.757356 4.970874 11.287157 20 C 4.772197 4.264475 3.537825 4.480544 11.390585 21 C 5.782674 4.332052 3.761581 2.408495 9.953888 22 C 7.088050 5.393622 5.047656 1.301393 8.877303 23 C 9.196660 7.255354 7.183949 2.306947 7.768416 24 C 9.304201 7.566700 7.258045 1.377011 6.865871 25 C 10.631154 8.980032 8.587240 2.459231 5.390157 26 C 11.809429 10.039426 9.745167 3.736983 4.831684 27 C 13.043042 11.341499 10.982289 4.876422 3.509158 28 C 13.217093 11.690818 11.194297 5.074523 2.595145 29 C 12.183832 10.803686 10.209762 4.228876 3.510540 30 C 10.857605 9.430383 8.869888 2.845450 4.833199 31 C 14.575498 13.096936 12.564947 6.476448 1.159783 32 H 2.150597 2.100342 3.131555 8.564902 16.163154 33 H 2.150070 3.228159 2.129187 7.347522 14.531184 34 H 5.859859 4.199837 4.461584 4.099053 11.172214 35 H 7.480536 6.943071 6.608903 5.416306 10.736922 36 H 6.032398 4.879261 4.037095 2.570916 9.726673 37 H 10.057337 8.033921 8.077215 3.349666 7.730818 38 H 11.852605 9.952795 9.787705 4.090906 5.633110 39 H 13.953092 12.178864 11.881032 5.839024 3.490700 40 H 12.499896 11.278522 10.589235 4.861983 3.493174 41 H 10.080876 8.805506 8.150655 2.478374 5.649816 42 H 3.933048 3.307434 2.068246 4.962604 12.160644 43 H 4.153277 2.795773 2.085325 5.132085 12.481896 11 12 13 14 15 11 C 0.000000 12 C 2.092352 0.000000 13 C 3.481399 2.537481 0.000000 14 C 4.057732 3.617611 1.517901 0.000000 15 C 4.660557 4.128774 2.690091 1.569458 0.000000 16 C 5.051955 5.051640 3.895270 2.590657 1.480097 17 C 5.788523 5.759528 4.994273 3.828239 2.452028 18 C 6.364713 5.903656 5.311396 4.372056 2.812905 19 C 5.838623 4.987549 4.515781 3.892108 2.432690 20 C 4.886503 3.917837 3.184430 2.685729 1.470119 21 C 5.479677 4.797163 2.598501 1.469679 1.584475 22 C 6.612863 6.180809 3.885783 2.621240 2.680397 23 C 8.508379 8.411176 6.088421 4.794613 4.887716 24 C 8.798758 8.384928 6.046433 4.836427 4.719234 25 C 10.197711 9.656327 7.329362 6.190908 5.947407 26 C 11.285786 10.873002 8.494185 7.334668 7.187140 27 C 12.576714 12.066055 9.703276 8.585590 8.354456 28 C 12.883935 12.176479 9.897048 8.853259 8.476075 29 C 11.951442 11.110602 8.924064 7.939480 7.461927 30 C 10.587672 9.807364 7.596640 6.570337 6.131848 31 C 14.279936 13.513216 11.258223 10.248266 9.831179 32 H 1.080205 3.136416 4.463624 4.873825 5.428202 33 H 3.150426 1.079589 2.876668 4.067260 4.438469 34 H 5.119287 5.463617 4.161392 2.759793 2.219903 35 H 7.426452 6.954696 6.347700 5.370685 3.804617 36 H 5.953004 4.895136 2.756911 2.178872 2.212760 37 H 9.282308 9.335149 7.031646 5.735990 5.865008 38 H 11.218895 10.984487 8.580294 7.388734 7.383412 39 H 13.429721 13.001603 10.609083 9.477677 9.303759 40 H 12.375602 11.391867 9.317976 8.419841 7.842938 41 H 9.910301 9.002303 6.900723 5.948299 5.403069 42 H 4.145546 2.666477 1.086454 2.176456 2.904576 43 H 3.904955 3.172920 1.092987 2.120729 3.559779 16 17 18 19 20 16 C 0.000000 17 C 1.346409 0.000000 18 C 2.412869 1.449477 0.000000 19 C 2.772054 2.380761 1.349851 0.000000 20 C 2.440557 2.730747 2.350700 1.335520 0.000000 21 C 2.639124 3.730437 4.051054 3.635521 2.645349 22 C 3.098358 4.129754 4.634021 4.573733 3.860863 23 C 4.746065 5.584320 6.302108 6.610879 6.126533 24 C 4.815346 5.527680 5.936425 6.126009 5.729235 25 C 6.051458 6.576858 6.790830 7.006388 6.772499 26 C 7.166674 7.692574 8.016631 8.328108 8.099850 27 C 8.355106 8.768635 8.956950 9.271732 9.145847 28 C 8.587183 8.882134 8.842137 9.079174 9.060716 29 C 7.690815 7.945129 7.755946 7.890921 7.903220 30 C 6.382766 6.742402 6.653935 6.764825 6.672165 31 C 9.943704 10.162128 10.036440 10.277908 10.333617 32 H 5.579289 6.242224 6.946153 6.574570 5.727866 33 H 5.533380 6.152446 6.050741 4.959062 3.939949 34 H 1.082038 2.111880 3.398189 3.853927 3.429369 35 H 3.307017 2.186314 1.088476 2.159945 3.327026 36 H 3.478675 4.383433 4.366149 3.692466 2.712912 37 H 5.574936 6.358119 7.163522 7.577916 7.136821 38 H 7.265985 7.883103 8.388697 8.752063 8.442889 39 H 9.239737 9.663325 9.922960 10.287940 10.153803 40 H 8.151247 8.302374 7.926213 7.986347 8.093811 41 H 5.791655 6.112412 5.868975 5.855073 5.782319 42 H 4.305326 5.248062 5.268949 4.265390 2.961932 43 H 4.681359 5.881425 6.294420 5.549155 4.218864 21 22 23 24 25 21 C 0.000000 22 C 1.477136 0.000000 23 C 3.889381 2.424052 0.000000 24 C 3.612291 2.217299 1.367353 0.000000 25 C 4.863856 3.588599 2.539861 1.475866 0.000000 26 C 6.093538 4.721501 3.029615 2.508538 1.400431 27 C 7.278756 5.973878 4.410815 3.779669 2.421845 28 C 7.450299 6.309364 5.210415 4.270746 2.795014 29 C 6.490170 5.520661 4.950456 3.764985 2.421752 30 C 5.130724 4.135897 3.768376 2.486001 1.400011 31 C 8.828429 7.727399 6.621698 5.706093 4.230375 32 H 6.304925 7.326111 9.051294 9.461791 10.889407 33 H 5.014934 6.466351 8.801073 8.613754 9.790194 34 H 2.962793 3.078452 4.314048 4.687036 6.015736 35 H 4.879984 5.268250 6.686081 6.231224 6.893046 36 H 1.085110 2.128466 4.478959 3.910229 4.947048 37 H 4.932253 3.483212 1.080080 2.210693 2.943108 38 H 6.288557 4.840959 2.738467 2.737955 2.162278 39 H 8.220220 6.865883 5.072664 4.653731 3.404676 40 H 6.951066 6.156506 5.889952 4.632670 3.404681 41 H 4.480615 3.741569 4.033869 2.677734 2.147030 42 H 2.757648 4.153599 6.487639 6.216968 7.367681 43 H 3.076447 4.111568 6.090101 6.145356 7.431482 26 27 28 29 30 26 C 0.000000 27 C 1.385419 0.000000 28 C 2.408212 1.399704 0.000000 29 C 2.787578 2.425037 1.399056 0.000000 30 C 2.412849 2.787856 2.408301 1.385947 0.000000 31 C 3.720194 2.454060 1.435361 2.454729 3.721138 32 H 11.919803 13.236907 13.612417 12.729717 11.356238 33 H 11.060490 12.185085 12.180719 11.045923 9.798016 34 H 6.986618 8.248099 8.654014 7.901712 6.574999 35 H 8.072377 8.890753 8.682852 7.606256 6.637511 36 H 6.250600 7.319262 7.319741 6.248334 4.961147 37 H 2.923369 4.253492 5.283344 5.303218 4.303793 38 H 1.084365 2.131374 3.384927 3.871781 3.401593 39 H 2.147063 1.083985 2.156805 3.406829 3.871823 40 H 3.871681 3.406955 2.156162 1.084111 2.147646 41 H 3.392009 3.871135 3.392950 2.145199 1.083319 42 H 8.610201 9.730480 9.775060 8.705763 7.439083 43 H 8.500317 9.725222 10.005758 9.121563 7.806339 31 32 33 34 35 31 C 0.000000 32 H 15.021286 0.000000 33 H 13.469560 4.165847 0.000000 34 H 10.041917 5.513419 6.088319 0.000000 35 H 9.787059 7.974912 7.047830 4.190591 0.000000 36 H 8.637469 6.875869 4.879663 3.972308 5.127519 37 H 6.623221 9.746725 9.779077 5.016536 7.487829 38 H 4.583418 11.783859 11.265671 6.925937 8.515913 39 H 2.674844 14.052844 13.157115 9.052282 9.844324 40 H 2.675977 13.195394 11.233200 8.485201 7.699244 41 H 4.597175 10.723414 8.926484 6.138063 5.883851 42 H 11.082812 5.194678 2.573498 4.782023 6.250900 43 H 11.368714 4.812402 3.526494 4.759166 7.313987 36 37 38 39 40 36 H 0.000000 37 H 5.551409 0.000000 38 H 6.589008 2.280458 0.000000 39 H 8.309305 4.707799 2.454832 0.000000 40 H 6.578991 6.320975 4.955853 4.301691 0.000000 41 H 4.181556 4.774676 4.295233 4.955105 2.476787 42 H 2.492920 7.494527 8.824066 10.686273 8.983708 43 H 3.217932 6.969086 8.505544 10.577474 9.577613 41 42 43 41 H 0.000000 42 H 6.644089 0.000000 43 H 7.206075 1.777067 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3252445 0.0642800 0.0619010 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.2077589431 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.1736309807 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ 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-94797.chk" B after Tr= -0.000604 0.001210 -0.000920 Rot= 1.000000 -0.000029 0.000017 0.000044 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= 36414768. Iteration 1 A*A^-1 deviation from unit magnitude is 5.11D-15 for 2153. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2459 1723. Iteration 1 A^-1*A deviation from unit magnitude is 5.00D-15 for 2153. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 1780 1319. Error on total polarization charges = 0.00838 SCF Done: E(RwB97XD) = -1754.31092534 A.U. after 9 cycles NFock= 9 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 -0.000013740 -0.000034067 0.000012459 2 9 -0.000174016 -0.000099349 -0.000029612 3 9 -0.000165478 -0.000031192 0.000076294 4 8 -0.000013214 0.000020968 -0.000095729 5 1 0.000004517 0.000000162 0.000103770 6 7 0.000039866 0.000065725 -0.000288512 7 7 -0.000017173 0.000003085 0.000138148 8 7 0.000097516 -0.000122785 -0.000262980 9 7 -0.000012860 0.000026293 0.000090323 10 7 -0.000017425 0.000013736 0.000017628 11 6 0.000046616 0.000063661 0.000178808 12 6 -0.000122731 -0.000042368 0.000230093 13 6 -0.000148072 0.000040729 0.000021224 14 6 0.000194650 -0.000088988 -0.000046449 15 6 -0.000074270 0.000065984 0.000161347 16 6 -0.000062226 0.000041966 -0.000029939 17 6 0.000273076 0.000079284 0.000051722 18 6 -0.000105386 -0.000013640 -0.000027174 19 6 -0.000012995 0.000061553 -0.000005746 20 6 0.000217444 -0.000013854 -0.000066898 21 6 -0.000091253 -0.000027343 -0.000063002 22 6 0.000004521 -0.000068774 -0.000020625 23 6 0.000014202 0.000057753 -0.000018727 24 6 0.000035882 0.000017352 -0.000025135 25 6 0.000003052 0.000087909 0.000008264 26 6 0.000029007 -0.000020526 -0.000065276 27 6 -0.000023190 0.000075327 0.000092719 28 6 0.000008460 -0.000073168 -0.000091173 29 6 -0.000032739 0.000073836 0.000106798 30 6 0.000001717 -0.000157220 -0.000063996 31 6 0.000014468 0.000001221 0.000027584 32 1 0.000007734 0.000012778 0.000002308 33 1 0.000018197 -0.000014682 -0.000013663 34 1 0.000000574 -0.000002894 -0.000017788 35 1 0.000032681 0.000002814 0.000003389 36 1 0.000003899 0.000019037 -0.000022204 37 1 0.000014717 -0.000021996 -0.000033736 38 1 -0.000003280 0.000005329 0.000006200 39 1 0.000004731 0.000001056 -0.000013122 40 1 -0.000002028 -0.000021243 -0.000011176 41 1 -0.000000800 0.000015329 -0.000005777 42 1 0.000007934 0.000001594 -0.000002553 43 1 0.000017416 -0.000000389 -0.000008089 ------------------------------------------------------------------- Cartesian Forces: Max 0.000288512 RMS 0.000078941 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000197037 RMS 0.000037221 Search for a local minimum. Step number 11 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 DE= -1.19D-06 DEPred=-1.06D-06 R= 1.12D+00 TightC=F SS= 1.41D+00 RLast= 1.63D-02 DXNew= 3.0294D-01 4.9011D-02 Trust test= 1.12D+00 RLast= 1.63D-02 DXMaxT set to 1.80D-01 ITU= 1 1 1 1 1 1 1 1 -1 1 0 Eigenvalues --- 0.00201 0.00590 0.01056 0.01090 0.01135 Eigenvalues --- 0.01449 0.01510 0.01654 0.01681 0.01736 Eigenvalues --- 0.01788 0.01823 0.01862 0.01930 0.02097 Eigenvalues --- 0.02103 0.02115 0.02153 0.02158 0.02181 Eigenvalues --- 0.02187 0.02188 0.02212 0.02214 0.02217 Eigenvalues --- 0.02319 0.02384 0.02414 0.02476 0.02495 Eigenvalues --- 0.02530 0.02548 0.02710 0.02927 0.02995 Eigenvalues --- 0.04275 0.04610 0.05072 0.05631 0.06606 Eigenvalues --- 0.06700 0.09141 0.09254 0.10956 0.12836 Eigenvalues --- 0.12890 0.15771 0.15867 0.15977 0.15999 Eigenvalues --- 0.16000 0.16001 0.16005 0.16027 0.16247 Eigenvalues --- 0.16671 0.17546 0.17851 0.20365 0.20848 Eigenvalues --- 0.21999 0.22820 0.22946 0.23221 0.23482 Eigenvalues --- 0.23978 0.24060 0.24244 0.24446 0.24662 Eigenvalues --- 0.24948 0.25000 0.25090 0.25670 0.25778 Eigenvalues --- 0.28054 0.30011 0.30598 0.30841 0.32322 Eigenvalues --- 0.33230 0.33270 0.34083 0.34522 0.34988 Eigenvalues --- 0.34992 0.35130 0.35267 0.35326 0.35367 Eigenvalues --- 0.35420 0.35439 0.35564 0.35702 0.35811 Eigenvalues --- 0.35921 0.35963 0.36188 0.37074 0.40481 Eigenvalues --- 0.41947 0.42544 0.43234 0.45806 0.46356 Eigenvalues --- 0.46824 0.47708 0.47998 0.49228 0.49789 Eigenvalues --- 0.50268 0.51092 0.51920 0.52998 0.54259 Eigenvalues --- 0.54754 0.56595 0.57634 0.58209 0.61524 Eigenvalues --- 0.63957 0.66929 1.28500 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 11 10 9 8 7 6 5 4 3 2 RFO step: Lambda=-1.38079541D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.36907 0.11585 -0.35913 -0.30854 0.06780 RFO-DIIS coefs: 0.04977 0.06473 0.10640 -0.05591 -0.05004 Iteration 1 RMS(Cart)= 0.00161144 RMS(Int)= 0.00000142 Iteration 2 RMS(Cart)= 0.00000169 RMS(Int)= 0.00000088 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000088 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29317 -0.00001 0.00024 -0.00015 0.00009 3.29326 R2 3.24029 -0.00003 -0.00014 0.00002 -0.00012 3.24016 R3 2.53618 0.00020 -0.00001 0.00026 0.00025 2.53643 R4 2.55252 -0.00018 0.00005 -0.00020 -0.00015 2.55237 R5 1.84819 -0.00010 -0.00043 0.00013 -0.00031 1.84788 R6 2.60116 -0.00002 0.00022 -0.00021 0.00001 2.60118 R7 2.55988 0.00004 0.00025 -0.00006 0.00019 2.56007 R8 2.49873 0.00010 0.00015 0.00010 0.00025 2.49899 R9 2.56018 -0.00016 -0.00007 -0.00008 -0.00016 2.56003 R10 2.49645 0.00000 -0.00009 0.00003 -0.00006 2.49639 R11 2.53380 -0.00009 -0.00010 -0.00010 -0.00020 2.53360 R12 2.74553 0.00002 0.00003 0.00004 0.00007 2.74560 R13 2.45928 0.00006 0.00008 0.00000 0.00009 2.45937 R14 2.60217 -0.00006 0.00014 -0.00012 0.00002 2.60219 R15 2.19167 0.00003 0.00009 -0.00004 0.00005 2.19172 R16 2.04129 -0.00001 -0.00009 0.00006 -0.00003 2.04126 R17 2.04013 -0.00001 -0.00011 0.00007 -0.00005 2.04008 R18 2.86842 -0.00005 0.00009 -0.00014 -0.00006 2.86836 R19 2.05310 0.00000 -0.00012 0.00004 -0.00008 2.05302 R20 2.06545 0.00001 -0.00021 0.00016 -0.00005 2.06539 R21 2.96585 0.00009 0.00038 0.00040 0.00078 2.96663 R22 2.77729 0.00001 -0.00013 0.00003 -0.00010 2.77719 R23 2.79698 -0.00000 -0.00029 0.00004 -0.00025 2.79673 R24 2.77812 0.00001 -0.00001 0.00008 0.00007 2.77820 R25 2.99422 -0.00004 -0.00044 -0.00011 -0.00054 2.99368 R26 2.54434 -0.00006 0.00003 -0.00008 -0.00004 2.54430 R27 2.04475 0.00000 -0.00004 0.00005 0.00001 2.04476 R28 2.73912 -0.00000 0.00003 -0.00013 -0.00010 2.73901 R29 2.55085 0.00004 0.00014 0.00002 0.00016 2.55101 R30 2.05692 -0.00002 -0.00008 0.00002 -0.00007 2.05685 R31 2.52377 0.00007 -0.00009 0.00014 0.00005 2.52382 R32 2.79138 0.00000 0.00010 -0.00004 0.00006 2.79144 R33 2.05056 0.00001 -0.00010 0.00009 -0.00001 2.05055 R34 2.58392 0.00001 0.00001 -0.00002 -0.00001 2.58391 R35 2.04106 -0.00001 -0.00013 0.00009 -0.00004 2.04101 R36 2.78898 0.00002 0.00005 -0.00002 0.00003 2.78902 R37 2.64643 -0.00000 0.00011 -0.00008 0.00002 2.64646 R38 2.64564 -0.00009 0.00010 -0.00020 -0.00010 2.64554 R39 2.61806 0.00007 0.00003 0.00008 0.00012 2.61818 R40 2.04915 -0.00001 -0.00017 0.00010 -0.00007 2.04909 R41 2.64506 -0.00006 0.00005 -0.00012 -0.00007 2.64499 R42 2.04843 -0.00001 -0.00012 0.00005 -0.00007 2.04837 R43 2.64383 -0.00003 0.00009 -0.00009 -0.00001 2.64383 R44 2.71244 0.00005 -0.00014 0.00018 0.00004 2.71248 R45 2.61906 0.00008 -0.00003 0.00014 0.00011 2.61917 R46 2.04867 -0.00002 -0.00011 0.00003 -0.00008 2.04859 R47 2.04718 0.00001 -0.00009 0.00008 -0.00000 2.04717 A1 1.55389 -0.00004 -0.00001 -0.00003 -0.00004 1.55385 A2 1.86505 0.00003 0.00028 -0.00002 0.00026 1.86532 A3 1.79444 -0.00018 -0.00026 -0.00007 -0.00033 1.79411 A4 1.79363 -0.00009 -0.00008 -0.00007 -0.00015 1.79348 A5 1.90947 0.00010 0.00009 0.00008 0.00018 1.90965 A6 2.09593 -0.00007 -0.00035 0.00014 -0.00021 2.09572 A7 2.27760 -0.00003 0.00025 -0.00024 0.00002 2.27762 A8 1.94996 -0.00002 -0.00012 0.00005 -0.00007 1.94990 A9 2.00052 0.00013 0.00016 0.00007 0.00024 2.00076 A10 2.15873 -0.00007 0.00001 -0.00014 -0.00013 2.15860 A11 2.12393 -0.00006 -0.00017 0.00007 -0.00011 2.12382 A12 1.92668 0.00004 0.00009 -0.00001 0.00007 1.92675 A13 2.21249 -0.00003 0.00021 -0.00017 0.00003 2.21253 A14 2.14401 -0.00001 -0.00029 0.00018 -0.00011 2.14390 A15 1.92562 0.00003 -0.00011 0.00025 0.00014 1.92576 A16 1.88858 0.00000 0.00036 -0.00022 0.00014 1.88872 A17 1.90546 -0.00004 -0.00005 -0.00016 -0.00021 1.90525 A18 1.96034 -0.00001 0.00029 -0.00021 0.00008 1.96042 A19 1.87657 0.00001 -0.00040 0.00032 -0.00007 1.87650 A20 1.90676 -0.00000 -0.00010 0.00001 -0.00010 1.90666 A21 1.97480 -0.00001 -0.00014 0.00017 0.00003 1.97482 A22 2.00836 0.00002 -0.00011 -0.00003 -0.00014 2.00822 A23 2.00692 -0.00001 -0.00007 -0.00011 -0.00018 2.00674 A24 2.11563 -0.00000 0.00022 0.00002 0.00024 2.11587 A25 2.10931 0.00003 0.00034 -0.00006 0.00028 2.10959 A26 2.02962 0.00002 -0.00017 -0.00021 -0.00039 2.02923 A27 2.16637 -0.00001 -0.00053 0.00014 -0.00038 2.16598 A28 1.94837 -0.00002 0.00000 0.00003 0.00002 1.94840 A29 2.07446 0.00002 0.00042 0.00017 0.00059 2.07505 A30 2.09358 0.00000 0.00036 -0.00011 0.00025 2.09383 A31 2.09907 0.00001 0.00039 -0.00012 0.00026 2.09934 A32 2.08181 -0.00000 -0.00019 0.00011 -0.00008 2.08173 A33 2.10216 -0.00001 -0.00019 0.00001 -0.00018 2.10198 A34 2.10973 -0.00007 -0.00008 -0.00018 -0.00025 2.10948 A35 2.07574 0.00003 0.00026 -0.00003 0.00023 2.07597 A36 2.08159 0.00004 -0.00026 0.00024 -0.00003 2.08156 A37 2.03299 -0.00003 -0.00016 0.00011 -0.00005 2.03295 A38 2.06409 0.00004 0.00006 0.00009 0.00015 2.06425 A39 2.17049 -0.00001 0.00005 -0.00020 -0.00016 2.17033 A40 2.13240 -0.00002 0.00008 -0.00012 -0.00004 2.13235 A41 2.06264 0.00000 -0.00028 0.00015 -0.00014 2.06250 A42 2.11748 -0.00001 0.00003 -0.00014 -0.00011 2.11737 A43 2.09726 0.00001 0.00028 0.00002 0.00030 2.09756 A44 2.19257 0.00000 -0.00008 0.00012 0.00003 2.19260 A45 2.02873 -0.00003 -0.00027 -0.00004 -0.00031 2.02842 A46 2.13220 0.00001 0.00007 0.00009 0.00016 2.13236 A47 1.92984 -0.00004 -0.00007 -0.00019 -0.00026 1.92958 A48 1.94473 0.00001 0.00015 -0.00008 0.00006 1.94479 A49 1.99215 0.00002 0.00001 0.00001 0.00002 1.99217 A50 2.19565 0.00001 -0.00017 0.00014 -0.00003 2.19561 A51 2.09528 -0.00004 0.00016 -0.00014 0.00002 2.09530 A52 1.93190 0.00005 0.00005 0.00004 0.00009 1.93199 A53 2.10317 -0.00006 -0.00006 -0.00016 -0.00022 2.10295 A54 2.24804 0.00002 0.00001 0.00013 0.00014 2.24818 A55 1.99682 -0.00001 0.00007 -0.00007 -0.00000 1.99682 A56 2.07777 -0.00001 0.00005 -0.00003 0.00002 2.07779 A57 2.20856 0.00002 -0.00012 0.00010 -0.00002 2.20854 A58 2.11874 0.00002 -0.00011 0.00008 -0.00002 2.11872 A59 2.08764 -0.00000 0.00006 -0.00003 0.00003 2.08766 A60 2.07681 -0.00001 0.00005 -0.00006 -0.00001 2.07681 A61 2.10770 0.00000 -0.00003 0.00002 -0.00001 2.10769 A62 2.10194 0.00000 0.00011 -0.00004 0.00007 2.10202 A63 2.07347 -0.00001 -0.00008 0.00002 -0.00006 2.07341 A64 2.08897 -0.00000 -0.00014 0.00007 -0.00006 2.08891 A65 2.09967 -0.00000 -0.00009 0.00001 -0.00007 2.09960 A66 2.09453 0.00001 0.00022 -0.00009 0.00013 2.09466 A67 2.09617 0.00001 0.00026 -0.00013 0.00014 2.09631 A68 2.09264 0.00000 -0.00013 0.00009 -0.00005 2.09259 A69 2.09437 -0.00001 -0.00013 0.00004 -0.00009 2.09428 A70 2.08925 -0.00002 -0.00021 0.00007 -0.00015 2.08910 A71 2.09426 0.00002 0.00022 -0.00006 0.00016 2.09442 A72 2.09967 0.00000 -0.00001 -0.00000 -0.00001 2.09966 A73 2.10744 0.00002 0.00007 0.00002 0.00009 2.10753 A74 2.07903 -0.00000 0.00009 -0.00003 0.00006 2.07909 A75 2.09671 -0.00002 -0.00016 0.00001 -0.00015 2.09657 A76 3.14118 0.00001 0.00051 -0.00029 0.00022 3.14141 A77 3.14187 -0.00002 0.00005 -0.00081 -0.00076 3.14111 D1 0.00740 0.00001 0.00014 -0.00004 0.00010 0.00751 D2 3.13346 0.00001 0.00002 0.00017 0.00020 3.13366 D3 -0.00843 -0.00000 -0.00015 0.00007 -0.00008 -0.00851 D4 3.12202 -0.00000 -0.00011 0.00012 0.00001 3.12203 D5 -0.85456 0.00002 0.00154 0.00020 0.00174 -0.85282 D6 1.68164 0.00003 0.00157 0.00044 0.00201 1.68365 D7 2.90577 -0.00001 0.00123 0.00023 0.00147 2.90723 D8 -0.00800 0.00000 -0.00004 0.00016 0.00012 -0.00788 D9 3.13426 -0.00000 -0.00010 -0.00001 -0.00011 3.13414 D10 0.00678 0.00000 0.00001 0.00011 0.00012 0.00690 D11 -3.13022 -0.00001 -0.00063 0.00012 -0.00052 -3.13074 D12 -0.00119 0.00001 -0.00004 0.00040 0.00037 -0.00083 D13 3.12211 -0.00001 -0.00003 -0.00042 -0.00045 3.12166 D14 0.00581 -0.00001 0.00005 -0.00036 -0.00030 0.00551 D15 -3.13643 -0.00000 0.00011 -0.00019 -0.00008 -3.13651 D16 -0.00374 -0.00001 0.00002 -0.00034 -0.00032 -0.00406 D17 3.13347 0.00001 0.00063 -0.00034 0.00029 3.13376 D18 -3.12452 0.00001 0.00002 0.00060 0.00062 -3.12391 D19 0.01269 0.00002 0.00064 0.00059 0.00123 0.01392 D20 -0.83740 0.00000 -0.00190 0.00001 -0.00189 -0.83929 D21 -2.98842 -0.00001 -0.00242 0.00025 -0.00217 -2.99059 D22 1.22124 0.00001 -0.00248 0.00046 -0.00202 1.21922 D23 2.28150 -0.00002 -0.00190 -0.00101 -0.00290 2.27860 D24 0.13048 -0.00003 -0.00243 -0.00076 -0.00319 0.12729 D25 -1.94304 -0.00001 -0.00248 -0.00056 -0.00304 -1.94608 D26 -0.00417 -0.00001 -0.00008 -0.00001 -0.00009 -0.00426 D27 -3.13120 -0.00001 0.00003 -0.00021 -0.00018 -3.13139 D28 -0.00261 0.00000 -0.00004 0.00007 0.00003 -0.00258 D29 -3.13507 0.00001 0.00009 0.00005 0.00014 -3.13493 D30 1.17328 -0.00002 -0.00058 0.00008 -0.00050 1.17278 D31 -1.32138 -0.00005 -0.00048 -0.00016 -0.00064 -1.32202 D32 -2.62738 -0.00001 -0.00044 0.00004 -0.00040 -2.62778 D33 -3.00125 -0.00000 -0.00001 -0.00016 -0.00017 -3.00141 D34 0.78728 -0.00003 0.00010 -0.00040 -0.00030 0.78698 D35 -0.51872 0.00001 0.00014 -0.00020 -0.00006 -0.51878 D36 -0.90304 -0.00000 -0.00022 -0.00006 -0.00028 -0.90332 D37 2.88549 -0.00003 -0.00011 -0.00031 -0.00042 2.88507 D38 1.57948 0.00001 -0.00007 -0.00011 -0.00018 1.57931 D39 -0.03173 -0.00004 -0.00073 -0.00049 -0.00123 -0.03296 D40 -2.58426 -0.00002 0.00062 -0.00041 0.00021 -2.58405 D41 2.45145 -0.00003 -0.00085 -0.00018 -0.00103 2.45042 D42 -0.10109 -0.00001 0.00050 -0.00009 0.00041 -0.10068 D43 0.07640 0.00002 0.00044 0.00021 0.00066 0.07706 D44 2.67118 0.00000 0.00003 0.00017 0.00020 2.67138 D45 -2.39487 0.00001 0.00032 0.00016 0.00047 -2.39440 D46 0.19990 -0.00001 -0.00010 0.00011 0.00002 0.19992 D47 -2.90143 0.00001 0.00246 0.00005 0.00251 -2.89893 D48 0.25834 0.00000 0.00205 -0.00014 0.00191 0.26025 D49 -0.27742 -0.00001 0.00110 0.00003 0.00113 -0.27629 D50 2.88235 -0.00001 0.00070 -0.00016 0.00054 2.88289 D51 2.27579 0.00000 0.00245 0.00012 0.00257 2.27836 D52 -0.84763 -0.00000 0.00205 -0.00007 0.00198 -0.84565 D53 0.06607 -0.00001 -0.00321 -0.00020 -0.00341 0.06266 D54 3.09364 -0.00001 -0.00296 0.00002 -0.00294 3.09070 D55 -2.50999 -0.00000 -0.00187 -0.00005 -0.00192 -2.51191 D56 0.51758 -0.00000 -0.00162 0.00017 -0.00145 0.51613 D57 1.22724 -0.00002 -0.00325 -0.00026 -0.00351 1.22373 D58 -2.02838 -0.00002 -0.00300 -0.00004 -0.00304 -2.03142 D59 -0.22147 -0.00001 -0.00048 -0.00058 -0.00106 -0.22253 D60 -2.56339 0.00001 -0.00070 -0.00031 -0.00101 -2.56440 D61 2.28229 -0.00001 0.00086 -0.00042 0.00044 2.28273 D62 -0.05963 0.00001 0.00064 -0.00015 0.00049 -0.05914 D63 3.13260 0.00000 -0.00029 -0.00001 -0.00030 3.13230 D64 -0.20300 -0.00000 -0.00073 0.00016 -0.00058 -0.20358 D65 -0.02738 0.00001 0.00012 0.00019 0.00030 -0.02708 D66 2.92020 0.00001 -0.00033 0.00035 0.00003 2.92022 D67 -2.83645 -0.00002 0.00027 -0.00038 -0.00012 -2.83657 D68 0.48572 0.00000 0.00055 -0.00038 0.00016 0.48588 D69 0.49536 -0.00001 0.00074 -0.00053 0.00021 0.49556 D70 -2.46567 0.00001 0.00102 -0.00053 0.00049 -2.46518 D71 -0.26055 0.00001 -0.00135 0.00080 -0.00055 -0.26110 D72 2.68824 -0.00000 -0.00165 0.00084 -0.00082 2.68742 D73 2.76796 0.00000 0.00204 -0.00035 0.00170 2.76966 D74 -0.25596 -0.00000 0.00180 -0.00059 0.00121 -0.25475 D75 -0.06564 -0.00003 -0.00012 -0.00036 -0.00048 -0.06612 D76 3.05957 -0.00003 -0.00025 -0.00013 -0.00038 3.05919 D77 1.26472 0.00003 0.00024 -0.00001 0.00023 1.26495 D78 -1.89325 0.00003 0.00012 0.00022 0.00034 -1.89292 D79 -2.68246 -0.00000 0.00038 -0.00032 0.00005 -2.68240 D80 0.44275 -0.00000 0.00026 -0.00010 0.00016 0.44291 D81 0.00814 0.00000 0.00014 -0.00010 0.00005 0.00819 D82 3.13979 -0.00000 0.00001 -0.00008 -0.00007 3.13971 D83 -3.12113 -0.00000 0.00009 -0.00015 -0.00005 -3.12118 D84 0.01052 -0.00001 -0.00005 -0.00013 -0.00017 0.01034 D85 -2.95316 -0.00000 0.00032 -0.00002 0.00030 -2.95286 D86 0.18891 -0.00000 0.00019 0.00007 0.00026 0.18917 D87 0.19879 0.00000 0.00046 -0.00004 0.00042 0.19921 D88 -2.94233 0.00000 0.00034 0.00005 0.00039 -2.94194 D89 -3.13220 -0.00000 -0.00012 0.00006 -0.00007 -3.13227 D90 0.02197 -0.00000 -0.00016 0.00004 -0.00012 0.02185 D91 0.00892 -0.00000 -0.00000 -0.00003 -0.00003 0.00889 D92 -3.12009 -0.00000 -0.00004 -0.00005 -0.00009 -3.12018 D93 3.13418 0.00000 0.00014 -0.00007 0.00007 3.13425 D94 -0.00647 0.00000 0.00021 -0.00006 0.00015 -0.00633 D95 -0.00695 0.00000 0.00002 0.00002 0.00004 -0.00691 D96 3.13559 0.00000 0.00009 0.00002 0.00011 3.13570 D97 -0.00478 -0.00000 -0.00004 0.00001 -0.00003 -0.00480 D98 -3.14010 0.00000 0.00000 -0.00000 -0.00000 -3.14010 D99 3.12443 0.00000 0.00000 0.00003 0.00003 3.12446 D100 -0.01089 0.00000 0.00004 0.00001 0.00005 -0.01083 D101 -0.00143 0.00000 0.00006 0.00002 0.00008 -0.00135 D102 -3.13967 0.00000 0.00007 0.00006 0.00012 -3.13955 D103 3.13391 0.00000 0.00002 0.00004 0.00005 3.13396 D104 -0.00433 0.00000 0.00003 0.00007 0.00010 -0.00424 D105 0.00336 -0.00000 -0.00004 -0.00003 -0.00007 0.00329 D106 -3.13997 -0.00000 -0.00002 -0.00002 -0.00004 -3.14001 D107 -3.14158 -0.00000 -0.00005 -0.00007 -0.00012 3.14149 D108 -0.00173 -0.00000 -0.00003 -0.00005 -0.00009 -0.00182 D109 0.00089 0.00000 -0.00000 0.00001 0.00001 0.00090 D110 3.14152 -0.00000 -0.00007 0.00001 -0.00006 3.14146 D111 -3.13896 -0.00000 -0.00002 -0.00000 -0.00002 -3.13898 D112 0.00168 -0.00000 -0.00008 -0.00001 -0.00009 0.00159 Item Value Threshold Converged? Maximum Force 0.000197 0.000002 NO RMS Force 0.000037 0.000001 NO Maximum Displacement 0.010440 0.000006 NO RMS Displacement 0.001612 0.000004 NO Predicted change in Energy=-6.675950D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.702510 5.254440 7.297938 2 9 0 -1.100510 8.022856 3.899049 3 9 0 3.915069 9.706515 4.000008 4 8 0 3.115136 5.638549 4.847972 5 1 0 3.291030 5.420187 3.911180 6 7 0 5.249156 7.457088 0.930900 7 7 0 4.375245 6.036413 2.444295 8 7 0 4.969616 7.082377 3.067124 9 7 0 2.058149 7.510049 8.469212 10 7 0 -0.512949 9.399070 15.387377 11 6 0 4.566941 6.310594 1.166324 12 6 0 5.479812 7.916107 2.149447 13 6 0 4.955515 7.169905 4.517323 14 6 0 3.553703 6.928056 5.046820 15 6 0 2.442436 8.031984 4.942310 16 6 0 1.081098 7.560863 4.603051 17 6 0 0.134821 8.438512 4.219582 18 6 0 0.376593 9.858106 4.384284 19 6 0 1.665245 10.258046 4.342394 20 6 0 2.680829 9.397852 4.453497 21 6 0 3.102918 7.550641 6.299411 22 6 0 2.322344 6.882007 7.360379 23 6 0 1.047198 5.474915 8.866976 24 6 0 1.335047 6.725299 9.339543 25 6 0 0.939388 7.282979 10.647472 26 6 0 0.404171 6.470828 11.655042 27 6 0 0.026897 7.010070 12.874237 28 6 0 0.187234 8.381225 13.105111 29 6 0 0.727519 9.202148 12.109356 30 6 0 1.099237 8.651983 10.892741 31 6 0 -0.199769 8.944254 14.367468 32 1 0 4.201548 5.659860 0.385401 33 1 0 5.996743 8.827464 2.409581 34 1 0 0.850939 6.506574 4.682508 35 1 0 -0.452365 10.489107 4.699515 36 1 0 3.743603 8.325649 6.707257 37 1 0 0.485245 4.684419 9.342212 38 1 0 0.288598 5.404257 11.497432 39 1 0 -0.385280 6.374253 13.649346 40 1 0 0.852289 10.263651 12.290580 41 1 0 1.518185 9.281244 10.116795 42 1 0 5.341939 8.144398 4.802510 43 1 0 5.601926 6.391205 4.930042 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.203220 0.000000 3 F 5.965964 5.291591 0.000000 4 O 2.854011 4.935286 4.231700 0.000000 5 H 3.744462 5.104866 4.332427 0.977855 0.000000 6 N 7.613772 7.031946 4.032261 4.817113 4.106737 7 N 5.595788 6.003846 4.012687 2.742961 1.925359 8 N 5.649347 6.198632 2.977993 2.948756 2.508578 9 N 2.566347 5.579111 5.314734 4.211070 5.163640 10 N 9.355493 11.585373 12.221867 11.763654 12.728113 11 C 6.849606 6.520708 4.470680 4.014214 3.155155 12 C 6.918051 6.809783 3.013064 4.249824 3.758203 13 C 4.688589 6.146970 2.790077 2.416894 2.489867 14 C 3.360869 4.917080 2.991025 1.376485 1.905871 15 C 3.716346 3.693365 2.420874 2.487962 2.933398 16 C 3.601132 2.338477 3.605395 2.809374 3.153566 17 C 4.698110 1.342221 3.993283 4.137263 4.378019 18 C 5.607244 2.405292 3.562507 5.051662 5.330375 19 C 5.811428 3.583577 2.341607 4.868012 5.121914 20 C 5.120138 4.061595 1.350656 3.804812 4.060575 21 C 2.868927 4.863490 3.254940 2.400609 3.205913 22 C 1.742718 4.999827 4.669765 2.913227 3.869399 23 C 1.714621 5.982053 7.058222 4.522779 5.440376 24 C 2.542952 6.100374 6.637378 4.952166 5.915768 25 C 3.989575 7.088711 7.675740 6.408762 7.374134 26 C 4.706341 8.051601 9.021951 7.374158 8.330978 27 C 6.081532 9.102241 10.056870 8.708572 9.670507 28 C 6.767282 9.302596 9.927539 9.180153 10.145426 29 C 6.299583 8.493618 8.727908 8.433720 9.385356 30 C 4.982957 7.358425 7.520021 7.048679 7.999417 31 C 8.198272 10.547422 11.180213 10.608350 11.573189 32 H 7.361570 6.785374 5.433495 4.592960 3.649329 33 H 7.423137 7.296363 2.763251 4.941517 4.602741 34 H 3.022166 2.592504 4.482669 2.430521 2.780148 35 H 6.228726 2.672682 4.491797 6.023040 6.350467 36 H 3.734607 5.607420 3.043910 3.327525 4.057658 37 H 2.446573 6.579347 8.094707 5.293853 6.157101 38 H 4.433661 8.156109 9.374010 7.229075 8.158803 39 H 6.778881 9.914521 11.077304 9.500439 10.452625 40 H 7.123311 8.902381 8.855767 9.050108 9.981030 41 H 4.918850 6.863051 6.583387 6.601513 7.520665 42 H 5.274890 6.506625 2.262781 3.352611 3.524490 43 H 4.701554 6.974804 3.834283 2.599491 2.705772 6 7 8 9 10 6 N 0.000000 7 N 2.252199 0.000000 8 N 2.186779 1.354709 0.000000 9 N 8.186054 6.621190 6.151593 0.000000 10 N 15.683203 14.238163 13.682625 7.618396 0.000000 11 C 1.354729 1.321034 2.090654 7.814403 15.413705 12 C 1.322406 2.200058 1.340722 7.198061 14.606682 13 C 3.609866 2.432893 1.452907 4.912011 12.370584 14 C 4.482770 2.871079 2.438815 3.779969 11.382912 15 C 4.929461 3.736058 3.287053 3.585963 10.940871 16 C 5.555913 4.223219 4.208158 3.988033 11.055391 17 C 6.159142 5.186802 5.151942 4.756110 11.227730 18 C 6.436817 5.861580 5.525889 5.002763 11.048532 19 C 5.685778 5.363680 4.757106 4.973579 11.290440 20 C 4.771954 4.266990 3.538643 4.480792 11.390784 21 C 5.782387 4.332854 3.761850 2.408573 9.954009 22 C 7.087675 5.394193 5.047795 1.301440 8.877341 23 C 9.196019 7.255481 7.183842 2.306948 7.768441 24 C 9.303818 7.567153 7.258156 1.377020 6.865890 25 C 10.630907 8.980599 8.587471 2.459269 5.390159 26 C 11.809056 10.039721 9.745236 3.736995 4.831773 27 C 13.042819 11.341950 10.982494 4.876496 3.509220 28 C 13.216977 11.691474 11.194613 5.074527 2.595189 29 C 12.183936 10.804683 10.210327 4.228998 3.510408 30 C 10.857619 9.431314 8.870388 2.845527 4.833118 31 C 14.575452 13.097647 12.565306 6.476463 1.159807 32 H 2.150600 2.100239 3.131313 8.565357 16.163769 33 H 2.150190 3.228069 2.129009 7.346239 14.530176 34 H 5.858528 4.201354 4.461448 4.099201 11.172330 35 H 7.476826 6.943941 6.608206 5.421077 10.743475 36 H 6.032196 4.879797 4.037252 2.571078 9.727021 37 H 10.056476 8.033757 8.076913 3.349678 7.730999 38 H 11.852124 9.952869 9.787651 4.090940 5.633176 39 H 13.952715 12.179076 11.881068 5.839021 3.490926 40 H 12.500063 11.279632 10.589855 4.862024 3.493068 41 H 10.081089 8.806758 8.151396 2.478553 5.649639 42 H 3.933238 3.307458 2.068351 4.962901 12.161140 43 H 4.153756 2.794560 2.085185 5.131851 12.481779 11 12 13 14 15 11 C 0.000000 12 C 2.092256 0.000000 13 C 3.481178 2.537428 0.000000 14 C 4.057851 3.616754 1.517872 0.000000 15 C 4.662056 4.127852 2.690606 1.569871 0.000000 16 C 5.052264 5.049263 3.895036 2.590589 1.479963 17 C 5.787409 5.755631 4.993706 3.828127 2.452078 18 C 6.363892 5.899890 5.311370 4.372434 2.813152 19 C 5.838633 4.984437 4.515871 3.892470 2.432956 20 C 4.888157 3.916442 3.184653 2.685858 1.470158 21 C 5.479933 4.796394 2.598637 1.469628 1.584188 22 C 6.612945 6.180030 3.885800 2.621245 2.680285 23 C 8.508054 8.410272 6.088301 4.794557 4.887565 24 C 8.798785 8.384186 6.046426 4.836426 4.719046 25 C 10.197884 9.655710 7.329447 6.190955 5.947188 26 C 11.285722 10.872318 8.494143 7.334658 7.186968 27 C 12.576824 12.065501 9.703342 8.585660 8.354317 28 C 12.884253 12.175971 9.897166 8.853297 8.475802 29 C 11.952078 11.110264 8.924400 7.939662 7.461687 30 C 10.588214 9.806944 7.596933 6.570474 6.131576 31 C 14.280332 13.512763 11.258358 10.248322 9.830926 32 H 1.080189 3.136314 4.463349 4.874099 5.430181 33 H 3.150342 1.079564 2.876497 4.065861 4.436282 34 H 5.119631 5.461652 4.161110 2.759584 2.219738 35 H 7.425418 6.950820 6.347871 5.371247 3.804770 36 H 5.953173 4.894464 2.756861 2.178619 2.212310 37 H 9.281694 9.334098 7.031395 5.735830 5.864805 38 H 11.218621 10.983757 8.580183 7.388726 7.383332 39 H 13.429608 13.000934 10.609005 9.477644 9.303576 40 H 12.376363 11.391554 9.318329 8.419971 7.842575 41 H 9.911135 9.002040 6.901237 5.948570 5.402795 42 H 4.145516 2.666433 1.086412 2.176456 2.905047 43 H 3.904262 3.173633 1.092958 2.120628 3.560153 16 17 18 19 20 16 C 0.000000 17 C 1.346387 0.000000 18 C 2.412782 1.449423 0.000000 19 C 2.771996 2.380752 1.349937 0.000000 20 C 2.440499 2.730788 2.350772 1.335548 0.000000 21 C 2.639223 3.731435 4.052772 3.636875 2.645325 22 C 3.099095 4.131897 4.636837 4.575768 3.861082 23 C 4.746934 5.586915 6.305284 6.613030 6.126743 24 C 4.816327 5.530790 5.940346 6.128689 5.729495 25 C 6.052464 6.580301 6.795260 7.009416 6.772787 26 C 7.167773 7.696129 8.021118 8.331155 8.100179 27 C 8.356269 8.772409 8.961747 9.275014 9.146242 28 C 8.588190 8.885868 8.847026 9.082521 9.061014 29 C 7.691777 7.948771 7.760810 7.894298 7.903537 30 C 6.383657 6.745867 6.658601 6.768076 6.672453 31 C 9.944759 10.165989 10.041479 10.281364 10.333946 32 H 5.580286 6.241804 6.945978 6.575252 5.730145 33 H 5.529842 6.147317 6.045474 4.954211 3.936777 34 H 1.082041 2.111756 3.398046 3.853870 3.429349 35 H 3.306876 2.186335 1.088441 2.159906 3.326901 36 H 3.478723 4.384584 4.368225 3.694092 2.712664 37 H 5.575717 6.360610 7.166583 7.579967 7.136987 38 H 7.267151 7.886536 8.392937 8.754941 8.443257 39 H 9.240874 9.667064 9.927691 10.291154 10.154153 40 H 8.152025 8.305836 7.930969 7.989656 8.094013 41 H 5.792420 6.115637 5.873473 5.858283 5.782585 42 H 4.305236 5.247893 5.269381 4.265829 2.962172 43 H 4.681123 5.880940 6.294551 5.549347 4.218984 21 22 23 24 25 21 C 0.000000 22 C 1.477166 0.000000 23 C 3.889346 2.423992 0.000000 24 C 3.612334 2.217296 1.367347 0.000000 25 C 4.863963 3.588639 2.539860 1.475884 0.000000 26 C 6.093604 4.721502 3.029627 2.508550 1.400444 27 C 7.278905 5.973953 4.410880 3.779738 2.421900 28 C 7.450411 6.309381 5.210371 4.270722 2.794972 29 C 6.490412 5.520806 4.950504 3.765068 2.421818 30 C 5.130923 4.135988 3.768315 2.485990 1.399958 31 C 8.828558 7.727433 6.621681 5.706090 4.230353 32 H 6.305359 7.326347 9.051035 9.461957 10.889734 33 H 5.013510 6.465014 8.799746 8.612483 9.789031 34 H 2.962409 3.078470 4.314234 4.687235 6.015932 35 H 4.882037 5.271658 6.690183 6.236261 6.898872 36 H 1.085105 2.128532 4.479025 3.910395 4.947330 37 H 4.932148 3.483101 1.080058 2.210738 2.943207 38 H 6.288623 4.840979 2.738570 2.738009 2.162303 39 H 8.220276 6.865868 5.072658 4.653725 3.404669 40 H 6.951249 6.156579 5.889911 4.632668 3.404673 41 H 4.480935 3.741770 4.033859 2.677782 2.147018 42 H 2.757984 4.153827 6.487744 6.217209 7.368045 43 H 3.076444 4.111336 6.089712 6.145045 7.431254 26 27 28 29 30 26 C 0.000000 27 C 1.385480 0.000000 28 C 2.408190 1.399670 0.000000 29 C 2.787662 2.425102 1.399053 0.000000 30 C 2.412811 2.787852 2.408244 1.386003 0.000000 31 C 3.720193 2.454014 1.435381 2.454678 3.721097 32 H 11.919838 13.237137 13.612918 12.730585 11.356995 33 H 11.059346 12.184047 12.179650 11.044942 9.796957 34 H 6.986924 8.248454 8.654193 7.901862 6.575062 35 H 8.078340 8.897161 8.689436 7.612761 6.643685 36 H 6.250819 7.319583 7.320067 6.248814 4.961597 37 H 2.923527 4.253697 5.283426 5.303363 4.303801 38 H 1.084330 2.131365 3.384855 3.871831 3.401546 39 H 2.147046 1.083949 2.156826 3.406886 3.871784 40 H 3.871722 3.407010 2.156221 1.084067 2.147652 41 H 3.392000 3.871131 3.392859 2.145159 1.083318 42 H 8.610435 9.730835 9.775493 8.706418 7.439697 43 H 8.499919 9.724926 10.005540 9.121611 7.806351 31 32 33 34 35 31 C 0.000000 32 H 15.021885 0.000000 33 H 13.468536 4.165783 0.000000 34 H 10.042148 5.514402 6.085394 0.000000 35 H 9.793860 7.974466 7.042432 4.190401 0.000000 36 H 8.637806 6.876191 4.878368 3.971921 5.130081 37 H 6.623341 9.746120 9.777669 5.016655 7.491873 38 H 4.583360 11.783621 11.264559 6.926364 8.521526 39 H 2.674886 14.052813 13.156016 9.052620 9.850685 40 H 2.676023 13.196428 11.232194 8.485187 7.705662 41 H 4.597081 10.724499 8.925500 6.138037 5.889731 42 H 11.083264 5.194638 2.573219 4.781835 6.251578 43 H 11.368498 4.811412 3.527600 4.758830 7.314396 36 37 38 39 40 36 H 0.000000 37 H 5.551436 0.000000 38 H 6.589185 2.280748 0.000000 39 H 8.309525 4.707946 2.454738 0.000000 40 H 6.579441 6.321031 4.955860 4.301771 0.000000 41 H 4.182176 4.774699 4.295238 4.955066 2.476668 42 H 2.493109 7.494520 8.824206 10.686485 8.984397 43 H 3.217753 6.968558 8.505065 10.577012 9.577704 41 42 43 41 H 0.000000 42 H 6.644934 0.000000 43 H 7.206364 1.776948 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3251605 0.0642739 0.0618944 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.0992650386 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.0651408237 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ 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-94797.chk" B after Tr= -0.000966 0.001149 -0.000809 Rot= 1.000000 -0.000027 0.000012 0.000048 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= 36456588. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 2498. Iteration 1 A*A^-1 deviation from orthogonality is 2.05D-15 for 1225 241. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 2498. Iteration 1 A^-1*A deviation from orthogonality is 2.08D-15 for 2430 2007. Error on total polarization charges = 0.00838 SCF Done: E(RwB97XD) = -1754.31092628 A.U. after 8 cycles NFock= 8 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 0.000006160 0.000010719 -0.000011171 2 9 -0.000096379 -0.000047161 -0.000012399 3 9 -0.000082609 -0.000021877 0.000031187 4 8 -0.000008214 0.000083582 0.000024404 5 1 0.000019358 -0.000029716 -0.000031184 6 7 0.000005451 -0.000009662 -0.000087370 7 7 0.000009253 -0.000017575 0.000087534 8 7 0.000041909 -0.000079363 -0.000080824 9 7 -0.000016282 -0.000013454 0.000037806 10 7 0.000022246 -0.000021655 -0.000021275 11 6 0.000019692 0.000095627 0.000047160 12 6 -0.000055049 -0.000020631 0.000083236 13 6 -0.000120391 0.000030853 0.000003147 14 6 0.000119806 -0.000119165 -0.000035432 15 6 -0.000047636 0.000093771 0.000071766 16 6 -0.000042322 -0.000034610 -0.000023688 17 6 0.000163544 0.000082420 0.000046047 18 6 -0.000038731 -0.000062773 -0.000042340 19 6 -0.000039114 0.000067759 0.000037006 20 6 0.000136732 -0.000029823 -0.000045260 21 6 -0.000062695 -0.000012250 -0.000021154 22 6 0.000002148 -0.000058832 0.000007657 23 6 0.000011521 0.000039669 -0.000002931 24 6 0.000027675 0.000029424 -0.000020043 25 6 0.000002198 0.000038168 0.000011112 26 6 0.000011088 0.000025893 -0.000020872 27 6 0.000012076 0.000045846 -0.000001851 28 6 0.000019722 -0.000035118 -0.000029175 29 6 -0.000021226 -0.000018230 0.000047338 30 6 -0.000004356 -0.000076493 -0.000031807 31 6 -0.000049202 0.000046390 0.000051060 32 1 0.000005444 0.000003873 -0.000012155 33 1 0.000012190 0.000009707 -0.000021531 34 1 -0.000003978 -0.000003549 -0.000012216 35 1 0.000005913 0.000014290 -0.000005608 36 1 0.000003291 0.000024341 -0.000000105 37 1 0.000001182 -0.000022312 -0.000009402 38 1 0.000000132 -0.000018152 -0.000004129 39 1 -0.000003541 -0.000003446 0.000010348 40 1 -0.000002360 0.000003889 0.000002574 41 1 0.000005207 0.000007815 -0.000012632 42 1 0.000004394 0.000018467 -0.000003004 43 1 0.000025751 -0.000016659 0.000000176 ------------------------------------------------------------------- Cartesian Forces: Max 0.000163544 RMS 0.000045239 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000105296 RMS 0.000020564 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= -9.46D-07 DEPred=-6.68D-07 R= 1.42D+00 Trust test= 1.42D+00 RLast= 1.19D-02 DXMaxT set to 1.80D-01 ITU= 0 1 1 1 1 1 1 1 1 -1 1 0 Eigenvalues --- 0.00172 0.00531 0.01052 0.01089 0.01113 Eigenvalues --- 0.01448 0.01502 0.01641 0.01654 0.01788 Eigenvalues --- 0.01818 0.01856 0.01897 0.01987 0.02094 Eigenvalues --- 0.02106 0.02121 0.02155 0.02158 0.02181 Eigenvalues --- 0.02188 0.02188 0.02212 0.02215 0.02217 Eigenvalues --- 0.02316 0.02375 0.02404 0.02487 0.02502 Eigenvalues --- 0.02513 0.02566 0.02736 0.02880 0.03102 Eigenvalues --- 0.04267 0.04606 0.05070 0.05648 0.06537 Eigenvalues --- 0.06896 0.08959 0.09187 0.11018 0.12515 Eigenvalues --- 0.12921 0.15630 0.15851 0.15978 0.15998 Eigenvalues --- 0.16000 0.16001 0.16005 0.16035 0.16374 Eigenvalues --- 0.16600 0.17549 0.17850 0.20447 0.20846 Eigenvalues --- 0.21994 0.22681 0.22956 0.23267 0.23473 Eigenvalues --- 0.24038 0.24084 0.24289 0.24422 0.24675 Eigenvalues --- 0.24904 0.25000 0.25097 0.25727 0.26095 Eigenvalues --- 0.27941 0.30139 0.30657 0.31162 0.31761 Eigenvalues --- 0.32403 0.33351 0.33946 0.34543 0.34976 Eigenvalues --- 0.35012 0.35094 0.35226 0.35308 0.35348 Eigenvalues --- 0.35399 0.35429 0.35566 0.35691 0.35797 Eigenvalues --- 0.35926 0.35968 0.36885 0.37105 0.40419 Eigenvalues --- 0.41950 0.42538 0.43383 0.45761 0.46316 Eigenvalues --- 0.46597 0.46929 0.48013 0.48850 0.49347 Eigenvalues --- 0.50445 0.50729 0.51771 0.52511 0.54282 Eigenvalues --- 0.54639 0.56311 0.57839 0.58258 0.61496 Eigenvalues --- 0.62842 0.64697 1.29214 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 12 11 10 9 8 7 6 5 4 3 RFO step: Lambda=-8.75971900D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.22937 0.58578 -0.78503 -0.34913 0.21747 RFO-DIIS coefs: 0.12799 0.04772 -0.00591 -0.09143 0.02319 Iteration 1 RMS(Cart)= 0.00137496 RMS(Int)= 0.00000111 Iteration 2 RMS(Cart)= 0.00000135 RMS(Int)= 0.00000074 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000074 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29326 -0.00003 0.00011 -0.00016 -0.00006 3.29320 R2 3.24016 0.00000 -0.00016 0.00012 -0.00004 3.24012 R3 2.53643 0.00011 0.00034 -0.00008 0.00026 2.53669 R4 2.55237 -0.00009 -0.00025 0.00010 -0.00015 2.55222 R5 1.84788 0.00004 -0.00040 0.00033 -0.00007 1.84781 R6 2.60118 -0.00005 0.00002 -0.00014 -0.00012 2.60106 R7 2.56007 -0.00003 0.00022 -0.00017 0.00005 2.56012 R8 2.49899 0.00002 0.00040 -0.00026 0.00014 2.49913 R9 2.56003 -0.00007 -0.00019 0.00005 -0.00014 2.55989 R10 2.49639 0.00003 -0.00006 0.00007 0.00001 2.49640 R11 2.53360 -0.00002 -0.00030 0.00018 -0.00012 2.53348 R12 2.74560 -0.00001 0.00011 -0.00011 -0.00000 2.74559 R13 2.45937 0.00001 0.00015 -0.00011 0.00004 2.45940 R14 2.60219 -0.00006 -0.00002 -0.00003 -0.00005 2.60214 R15 2.19172 -0.00003 0.00007 -0.00007 -0.00000 2.19172 R16 2.04126 0.00001 -0.00002 0.00002 -0.00000 2.04126 R17 2.04008 0.00001 -0.00005 0.00004 -0.00001 2.04007 R18 2.86836 -0.00006 -0.00009 -0.00007 -0.00017 2.86819 R19 2.05302 0.00002 -0.00009 0.00006 -0.00003 2.05299 R20 2.06539 0.00003 -0.00005 0.00008 0.00002 2.06542 R21 2.96663 0.00005 0.00082 0.00003 0.00085 2.96748 R22 2.77719 0.00002 -0.00011 0.00002 -0.00009 2.77710 R23 2.79673 0.00002 -0.00031 0.00010 -0.00020 2.79652 R24 2.77820 -0.00000 -0.00003 -0.00000 -0.00004 2.77816 R25 2.99368 -0.00001 -0.00035 0.00003 -0.00032 2.99336 R26 2.54430 -0.00002 -0.00009 0.00008 -0.00001 2.54429 R27 2.04476 0.00000 0.00000 0.00000 0.00001 2.04477 R28 2.73901 -0.00003 -0.00012 -0.00011 -0.00023 2.73878 R29 2.55101 0.00001 0.00025 -0.00004 0.00020 2.55121 R30 2.05685 0.00000 -0.00009 0.00008 -0.00001 2.05685 R31 2.52382 0.00006 0.00016 0.00003 0.00019 2.52401 R32 2.79144 -0.00001 0.00007 -0.00006 0.00001 2.79145 R33 2.05055 0.00002 -0.00002 0.00006 0.00003 2.05058 R34 2.58391 0.00001 0.00000 -0.00001 -0.00000 2.58391 R35 2.04101 0.00001 -0.00007 0.00008 0.00001 2.04103 R36 2.78902 0.00000 0.00006 -0.00005 0.00002 2.78903 R37 2.64646 -0.00002 0.00003 -0.00004 -0.00001 2.64644 R38 2.64554 -0.00005 -0.00015 0.00005 -0.00010 2.64543 R39 2.61818 0.00002 0.00018 -0.00012 0.00006 2.61824 R40 2.04909 0.00002 -0.00009 0.00010 0.00001 2.04910 R41 2.64499 -0.00003 -0.00010 0.00004 -0.00006 2.64493 R42 2.04837 0.00001 -0.00009 0.00009 -0.00001 2.04836 R43 2.64383 -0.00003 -0.00001 -0.00003 -0.00004 2.64379 R44 2.71248 0.00004 0.00005 0.00004 0.00009 2.71257 R45 2.61917 0.00004 0.00017 -0.00008 0.00009 2.61925 R46 2.04859 0.00000 -0.00012 0.00010 -0.00002 2.04857 R47 2.04717 0.00002 -0.00000 0.00003 0.00003 2.04720 A1 1.55385 -0.00002 -0.00011 0.00008 -0.00003 1.55383 A2 1.86532 0.00003 0.00033 -0.00003 0.00031 1.86562 A3 1.79411 -0.00006 -0.00031 0.00007 -0.00024 1.79386 A4 1.79348 -0.00005 0.00001 -0.00023 -0.00021 1.79327 A5 1.90965 0.00003 0.00011 0.00008 0.00019 1.90984 A6 2.09572 -0.00002 -0.00006 -0.00009 -0.00015 2.09557 A7 2.27762 -0.00002 -0.00006 -0.00000 -0.00006 2.27756 A8 1.94990 0.00000 -0.00010 0.00008 -0.00002 1.94988 A9 2.00076 0.00006 0.00009 0.00016 0.00025 2.00101 A10 2.15860 -0.00004 -0.00005 -0.00013 -0.00018 2.15842 A11 2.12382 -0.00002 -0.00004 -0.00002 -0.00007 2.12376 A12 1.92675 0.00002 0.00010 -0.00008 0.00002 1.92677 A13 2.21253 -0.00003 0.00009 -0.00018 -0.00010 2.21243 A14 2.14390 0.00002 -0.00019 0.00026 0.00008 2.14398 A15 1.92576 -0.00001 0.00008 -0.00012 -0.00004 1.92572 A16 1.88872 0.00001 0.00014 -0.00009 0.00005 1.88878 A17 1.90525 -0.00001 -0.00017 0.00004 -0.00013 1.90512 A18 1.96042 -0.00000 -0.00003 0.00011 0.00008 1.96050 A19 1.87650 0.00002 0.00006 -0.00001 0.00005 1.87655 A20 1.90666 -0.00000 -0.00010 0.00008 -0.00002 1.90663 A21 1.97482 0.00000 0.00010 -0.00003 0.00007 1.97489 A22 2.00822 0.00002 -0.00016 0.00002 -0.00014 2.00808 A23 2.00674 0.00001 -0.00002 -0.00003 -0.00005 2.00668 A24 2.11587 -0.00002 0.00007 -0.00002 0.00004 2.11591 A25 2.10959 0.00000 0.00016 0.00007 0.00024 2.10983 A26 2.02923 0.00000 -0.00024 -0.00019 -0.00043 2.02880 A27 2.16598 -0.00001 -0.00035 0.00009 -0.00026 2.16572 A28 1.94840 0.00000 0.00000 0.00013 0.00013 1.94853 A29 2.07505 0.00001 0.00047 0.00001 0.00048 2.07553 A30 2.09383 -0.00001 0.00025 -0.00013 0.00012 2.09395 A31 2.09934 -0.00002 0.00018 -0.00014 0.00004 2.09938 A32 2.08173 0.00002 -0.00005 0.00011 0.00006 2.08179 A33 2.10198 0.00000 -0.00012 0.00002 -0.00010 2.10188 A34 2.10948 -0.00004 -0.00032 0.00007 -0.00025 2.10923 A35 2.07597 -0.00000 0.00021 -0.00014 0.00008 2.07605 A36 2.08156 0.00004 0.00004 0.00011 0.00015 2.08170 A37 2.03295 0.00000 0.00006 0.00014 0.00019 2.03314 A38 2.06425 0.00002 0.00013 -0.00007 0.00006 2.06431 A39 2.17033 -0.00002 -0.00018 -0.00007 -0.00026 2.17007 A40 2.13235 -0.00002 -0.00034 0.00003 -0.00031 2.13205 A41 2.06250 -0.00000 -0.00012 -0.00001 -0.00014 2.06237 A42 2.11737 0.00000 -0.00025 0.00010 -0.00016 2.11721 A43 2.09756 0.00000 0.00044 -0.00009 0.00035 2.09791 A44 2.19260 0.00001 0.00010 -0.00002 0.00008 2.19268 A45 2.02842 -0.00001 -0.00027 0.00005 -0.00022 2.02820 A46 2.13236 0.00002 0.00006 0.00007 0.00013 2.13249 A47 1.92958 -0.00002 -0.00035 0.00006 -0.00029 1.92929 A48 1.94479 -0.00000 0.00009 -0.00008 0.00000 1.94479 A49 1.99217 0.00002 0.00007 -0.00005 0.00003 1.99220 A50 2.19561 0.00002 -0.00001 0.00005 0.00004 2.19565 A51 2.09530 -0.00004 -0.00006 -0.00001 -0.00006 2.09524 A52 1.93199 0.00002 0.00017 -0.00014 0.00004 1.93203 A53 2.10295 -0.00003 -0.00033 0.00015 -0.00018 2.10277 A54 2.24818 0.00001 0.00016 -0.00002 0.00014 2.24832 A55 1.99682 -0.00001 -0.00003 0.00002 -0.00002 1.99680 A56 2.07779 -0.00001 0.00003 -0.00004 -0.00001 2.07778 A57 2.20854 0.00002 0.00000 0.00003 0.00003 2.20856 A58 2.11872 0.00002 0.00000 0.00001 0.00001 2.11872 A59 2.08766 -0.00001 0.00004 -0.00004 -0.00000 2.08766 A60 2.07681 -0.00001 -0.00004 0.00003 -0.00001 2.07680 A61 2.10769 0.00000 0.00001 -0.00001 -0.00001 2.10768 A62 2.10202 -0.00000 0.00007 -0.00004 0.00003 2.10205 A63 2.07341 -0.00000 -0.00008 0.00005 -0.00002 2.07339 A64 2.08891 0.00001 -0.00008 0.00007 -0.00001 2.08890 A65 2.09960 0.00000 -0.00007 0.00003 -0.00004 2.09956 A66 2.09466 -0.00001 0.00014 -0.00010 0.00004 2.09471 A67 2.09631 -0.00002 0.00015 -0.00012 0.00003 2.09634 A68 2.09259 0.00002 -0.00005 0.00006 0.00001 2.09260 A69 2.09428 0.00000 -0.00010 0.00006 -0.00004 2.09424 A70 2.08910 0.00001 -0.00017 0.00012 -0.00005 2.08905 A71 2.09442 -0.00001 0.00018 -0.00011 0.00007 2.09449 A72 2.09966 -0.00000 -0.00001 -0.00001 -0.00002 2.09964 A73 2.10753 0.00000 0.00013 -0.00009 0.00004 2.10757 A74 2.07909 -0.00000 0.00004 -0.00000 0.00004 2.07914 A75 2.09657 -0.00000 -0.00017 0.00009 -0.00008 2.09648 A76 3.14141 -0.00001 0.00021 -0.00021 0.00000 3.14141 A77 3.14111 0.00003 0.00021 0.00032 0.00054 3.14165 D1 0.00751 0.00000 -0.00009 0.00015 0.00006 0.00757 D2 3.13366 0.00000 0.00022 -0.00010 0.00012 3.13378 D3 -0.00851 -0.00000 0.00008 -0.00013 -0.00005 -0.00856 D4 3.12203 0.00000 0.00005 0.00000 0.00005 3.12208 D5 -0.85282 0.00002 0.00135 0.00016 0.00152 -0.85130 D6 1.68365 0.00001 0.00138 0.00011 0.00149 1.68514 D7 2.90723 0.00000 0.00096 0.00011 0.00107 2.90830 D8 -0.00788 -0.00001 -0.00001 -0.00033 -0.00034 -0.00822 D9 3.13414 0.00000 -0.00003 0.00003 -0.00001 3.13414 D10 0.00690 0.00000 0.00007 0.00021 0.00029 0.00719 D11 -3.13074 0.00000 -0.00052 0.00052 -0.00000 -3.13074 D12 -0.00083 -0.00001 0.00010 -0.00014 -0.00005 -0.00087 D13 3.12166 -0.00002 -0.00053 -0.00053 -0.00106 3.12059 D14 0.00551 0.00001 -0.00005 0.00030 0.00024 0.00575 D15 -3.13651 -0.00000 -0.00003 -0.00005 -0.00008 -3.13659 D16 -0.00406 0.00000 -0.00011 -0.00005 -0.00016 -0.00422 D17 3.13376 0.00000 0.00046 -0.00034 0.00011 3.13387 D18 -3.12391 0.00001 0.00060 0.00039 0.00100 -3.12291 D19 0.01392 0.00002 0.00117 0.00010 0.00127 0.01519 D20 -0.83929 -0.00000 -0.00121 0.00012 -0.00109 -0.84038 D21 -2.99059 0.00000 -0.00132 0.00012 -0.00120 -2.99179 D22 1.21922 0.00001 -0.00119 0.00006 -0.00113 1.21809 D23 2.27860 -0.00002 -0.00199 -0.00036 -0.00235 2.27625 D24 0.12729 -0.00001 -0.00210 -0.00036 -0.00246 0.12484 D25 -1.94608 -0.00001 -0.00197 -0.00042 -0.00238 -1.94846 D26 -0.00426 -0.00000 0.00008 -0.00013 -0.00005 -0.00431 D27 -3.13139 -0.00000 -0.00021 0.00010 -0.00011 -3.13149 D28 -0.00258 0.00000 -0.00002 0.00003 0.00001 -0.00257 D29 -3.13493 0.00000 0.00014 -0.00003 0.00010 -3.13482 D30 1.17278 -0.00001 -0.00035 0.00005 -0.00031 1.17247 D31 -1.32202 -0.00002 -0.00029 0.00008 -0.00021 -1.32223 D32 -2.62778 0.00001 -0.00001 0.00006 0.00005 -2.62773 D33 -3.00141 -0.00001 -0.00013 -0.00008 -0.00021 -3.00162 D34 0.78698 -0.00002 -0.00007 -0.00005 -0.00012 0.78686 D35 -0.51878 0.00001 0.00021 -0.00007 0.00014 -0.51864 D36 -0.90332 -0.00000 -0.00023 0.00007 -0.00016 -0.90348 D37 2.88507 -0.00001 -0.00017 0.00011 -0.00006 2.88500 D38 1.57931 0.00002 0.00011 0.00009 0.00020 1.57950 D39 -0.03296 -0.00002 -0.00075 -0.00016 -0.00091 -0.03387 D40 -2.58405 -0.00001 0.00038 -0.00026 0.00013 -2.58393 D41 2.45042 -0.00001 -0.00072 -0.00021 -0.00094 2.44948 D42 -0.10068 -0.00001 0.00041 -0.00031 0.00010 -0.10058 D43 0.07706 0.00002 0.00057 0.00006 0.00064 0.07770 D44 2.67138 0.00000 0.00041 -0.00008 0.00032 2.67171 D45 -2.39440 0.00000 0.00018 0.00005 0.00023 -2.39417 D46 0.19992 -0.00001 0.00002 -0.00010 -0.00008 0.19984 D47 -2.89893 0.00001 0.00210 -0.00009 0.00201 -2.89691 D48 0.26025 0.00000 0.00150 0.00010 0.00159 0.26184 D49 -0.27629 -0.00000 0.00099 0.00001 0.00100 -0.27529 D50 2.88289 -0.00001 0.00039 0.00019 0.00058 2.88347 D51 2.27836 0.00000 0.00220 -0.00002 0.00219 2.28055 D52 -0.84565 -0.00000 0.00160 0.00017 0.00177 -0.84388 D53 0.06266 -0.00000 -0.00286 0.00008 -0.00279 0.05987 D54 3.09070 -0.00000 -0.00226 0.00003 -0.00223 3.08847 D55 -2.51191 0.00000 -0.00171 0.00007 -0.00163 -2.51355 D56 0.51613 0.00000 -0.00110 0.00003 -0.00107 0.51506 D57 1.22373 -0.00001 -0.00301 0.00004 -0.00297 1.22076 D58 -2.03142 -0.00001 -0.00241 0.00000 -0.00241 -2.03383 D59 -0.22253 -0.00001 -0.00092 -0.00020 -0.00112 -0.22365 D60 -2.56440 0.00000 -0.00069 -0.00022 -0.00091 -2.56531 D61 2.28273 -0.00000 0.00032 -0.00013 0.00019 2.28292 D62 -0.05914 0.00001 0.00055 -0.00015 0.00040 -0.05874 D63 3.13230 0.00000 -0.00014 -0.00003 -0.00018 3.13213 D64 -0.20358 0.00000 -0.00054 0.00023 -0.00031 -0.20389 D65 -0.02708 0.00001 0.00047 -0.00022 0.00025 -0.02683 D66 2.92022 0.00001 0.00007 0.00005 0.00011 2.92034 D67 -2.83657 -0.00001 -0.00025 -0.00025 -0.00051 -2.83708 D68 0.48588 -0.00000 -0.00025 -0.00019 -0.00044 0.48543 D69 0.49556 -0.00001 0.00020 -0.00053 -0.00034 0.49522 D70 -2.46518 0.00000 0.00020 -0.00047 -0.00027 -2.46545 D71 -0.26110 0.00002 -0.00036 0.00062 0.00027 -0.26083 D72 2.68742 0.00001 -0.00031 0.00055 0.00024 2.68766 D73 2.76966 -0.00001 0.00149 -0.00042 0.00107 2.77073 D74 -0.25475 -0.00001 0.00085 -0.00036 0.00049 -0.25426 D75 -0.06612 -0.00002 -0.00021 -0.00011 -0.00031 -0.06643 D76 3.05919 -0.00002 0.00012 -0.00037 -0.00025 3.05894 D77 1.26495 0.00002 0.00045 -0.00007 0.00038 1.26533 D78 -1.89292 0.00002 0.00078 -0.00034 0.00044 -1.89248 D79 -2.68240 -0.00001 0.00005 0.00000 0.00005 -2.68235 D80 0.44291 -0.00000 0.00038 -0.00027 0.00011 0.44302 D81 0.00819 0.00000 -0.00005 0.00008 0.00003 0.00822 D82 3.13971 -0.00000 -0.00022 0.00015 -0.00007 3.13965 D83 -3.12118 -0.00000 -0.00001 -0.00006 -0.00007 -3.12126 D84 0.01034 -0.00000 -0.00018 0.00001 -0.00017 0.01017 D85 -2.95286 -0.00000 0.00028 -0.00008 0.00021 -2.95265 D86 0.18917 -0.00000 0.00020 0.00002 0.00021 0.18939 D87 0.19921 0.00000 0.00046 -0.00015 0.00031 0.19953 D88 -2.94194 0.00000 0.00038 -0.00006 0.00032 -2.94162 D89 -3.13227 -0.00000 -0.00012 0.00011 -0.00002 -3.13228 D90 0.02185 0.00000 -0.00019 0.00015 -0.00003 0.02182 D91 0.00889 -0.00000 -0.00004 0.00002 -0.00002 0.00886 D92 -3.12018 -0.00000 -0.00010 0.00006 -0.00004 -3.12022 D93 3.13425 -0.00000 0.00013 -0.00012 0.00001 3.13426 D94 -0.00633 -0.00000 0.00023 -0.00019 0.00003 -0.00629 D95 -0.00691 0.00000 0.00005 -0.00003 0.00002 -0.00690 D96 3.13570 -0.00000 0.00014 -0.00010 0.00004 3.13574 D97 -0.00480 0.00000 -0.00003 0.00004 0.00001 -0.00480 D98 -3.14010 -0.00000 0.00000 -0.00001 -0.00000 -3.14010 D99 3.12446 0.00000 0.00003 -0.00001 0.00003 3.12449 D100 -0.01083 -0.00000 0.00007 -0.00005 0.00001 -0.01082 D101 -0.00135 -0.00000 0.00009 -0.00008 0.00001 -0.00134 D102 -3.13955 -0.00000 0.00012 -0.00011 0.00002 -3.13953 D103 3.13396 -0.00000 0.00005 -0.00003 0.00002 3.13398 D104 -0.00424 -0.00000 0.00009 -0.00006 0.00003 -0.00420 D105 0.00329 0.00000 -0.00007 0.00006 -0.00001 0.00328 D106 -3.14001 0.00000 -0.00004 0.00002 -0.00002 -3.14003 D107 3.14149 0.00000 -0.00011 0.00009 -0.00002 3.14147 D108 -0.00182 0.00000 -0.00007 0.00005 -0.00003 -0.00184 D109 0.00090 -0.00000 0.00001 -0.00001 -0.00000 0.00090 D110 3.14146 -0.00000 -0.00009 0.00006 -0.00003 3.14144 D111 -3.13898 0.00000 -0.00003 0.00004 0.00000 -3.13898 D112 0.00159 0.00000 -0.00012 0.00011 -0.00002 0.00157 Item Value Threshold Converged? Maximum Force 0.000105 0.000002 NO RMS Force 0.000021 0.000001 NO Maximum Displacement 0.010267 0.000006 NO RMS Displacement 0.001375 0.000004 NO Predicted change in Energy=-3.674960D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.702318 5.254247 7.298217 2 9 0 -1.099173 8.022434 3.895259 3 9 0 3.916531 9.707150 4.003938 4 8 0 3.114750 5.638691 4.848003 5 1 0 3.291616 5.419802 3.911554 6 7 0 5.246633 7.458142 0.931127 7 7 0 4.375914 6.035581 2.444894 8 7 0 4.969442 7.082096 3.067447 9 7 0 2.058284 7.509758 8.469605 10 7 0 -0.512093 9.398995 15.387966 11 6 0 4.566013 6.310739 1.166890 12 6 0 5.477607 7.916962 2.149769 13 6 0 4.955490 7.169565 4.517649 14 6 0 3.553750 6.927932 5.047182 15 6 0 2.442373 8.032427 4.943042 16 6 0 1.081471 7.561242 4.602598 17 6 0 0.135801 8.438626 4.217054 18 6 0 0.377200 9.858262 4.380855 19 6 0 1.665933 10.258496 4.340921 20 6 0 2.681329 9.398233 4.454388 21 6 0 3.102821 7.550406 6.299719 22 6 0 2.322315 6.881718 7.360708 23 6 0 1.047088 5.474767 8.867257 24 6 0 1.335126 6.725075 9.339906 25 6 0 0.939512 7.282788 10.647844 26 6 0 0.404452 6.470649 11.655499 27 6 0 0.027234 7.009948 12.874722 28 6 0 0.187472 8.381101 13.105480 29 6 0 0.727575 9.202027 12.109658 30 6 0 1.099235 8.651768 10.893017 31 6 0 -0.199450 8.944211 14.367879 32 1 0 4.200834 5.659841 0.386005 33 1 0 5.993613 8.828865 2.409812 34 1 0 0.851069 6.507032 4.682447 35 1 0 -0.452287 10.489558 4.694082 36 1 0 3.743671 8.325292 6.707584 37 1 0 0.485118 4.684193 9.342361 38 1 0 0.288925 5.404056 11.497978 39 1 0 -0.384823 6.374116 13.649877 40 1 0 0.852271 10.263550 12.290752 41 1 0 1.518028 9.281081 10.117010 42 1 0 5.342193 8.143912 4.802896 43 1 0 5.601818 6.390662 4.930150 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.204933 0.000000 3 F 5.965179 5.292199 0.000000 4 O 2.854174 4.934278 4.231745 0.000000 5 H 3.744698 5.104212 4.333637 0.977819 0.000000 6 N 7.613091 7.026646 4.033532 4.816352 4.106077 7 N 5.595832 6.002309 4.015230 2.742806 1.925091 8 N 5.649296 6.196579 2.979353 2.948504 2.508155 9 N 2.566358 5.581846 5.312607 4.211059 5.163802 10 N 9.355564 11.589732 12.218992 11.763703 12.728323 11 C 6.849094 6.516765 4.472838 4.013527 3.154526 12 C 6.917324 6.805284 3.013249 4.249009 3.757426 13 C 4.688616 6.146030 2.789745 2.416822 2.489477 14 C 3.360979 4.916762 2.990656 1.376422 1.905997 15 C 3.716560 3.693304 2.420693 2.488191 2.934449 16 C 3.601949 2.338425 3.605674 2.809031 3.154053 17 C 4.699767 1.342359 3.993557 4.136650 4.377876 18 C 5.609268 2.405357 3.562551 5.051454 5.330478 19 C 5.812868 3.583908 2.341523 4.868142 5.122515 20 C 5.120395 4.061729 1.350578 3.804858 4.061408 21 C 2.868929 4.864256 3.253349 2.400474 3.206002 22 C 1.742689 5.001715 4.668244 2.913204 3.869549 23 C 1.714597 5.984798 7.056816 4.522887 5.440581 24 C 2.542963 6.103534 6.635434 4.952221 5.915962 25 C 3.989594 7.092300 7.673439 6.408813 7.374329 26 C 4.706378 8.055448 9.019758 7.374271 8.331187 27 C 6.081596 9.106299 10.054470 8.708693 9.670737 28 C 6.767295 9.306571 9.924836 9.180180 10.145604 29 C 6.299608 8.497340 8.725096 8.433719 9.385545 30 C 4.982916 7.361907 7.517340 7.048627 7.999561 31 C 8.198334 10.551538 11.177417 10.608414 11.573407 32 H 7.361098 6.781355 5.436081 4.592325 3.648807 33 H 7.422238 7.291398 2.761682 4.940631 4.601927 34 H 3.022639 2.592209 4.483101 2.430161 2.780758 35 H 6.231558 2.672691 4.491662 6.023152 6.350715 36 H 3.734606 5.608389 3.041236 3.327373 4.057587 37 H 2.446438 6.582154 8.093420 5.293891 6.157208 38 H 4.433748 8.159906 9.372128 7.229282 8.159059 39 H 6.778927 9.918661 11.074968 9.500572 10.452840 40 H 7.123279 8.905899 8.852715 9.050009 9.981145 41 H 4.918836 6.866157 6.580577 6.601436 7.520823 42 H 5.274986 6.506132 2.261539 3.352562 3.524221 43 H 4.701626 6.974020 3.833687 2.599561 2.705022 6 7 8 9 10 6 N 0.000000 7 N 2.252404 0.000000 8 N 2.186804 1.354637 0.000000 9 N 8.185163 6.621310 6.151507 0.000000 10 N 15.682156 14.238267 13.682486 7.618384 0.000000 11 C 1.354755 1.321039 2.090422 7.813833 15.413094 12 C 1.322481 2.200096 1.340659 7.197076 14.605573 13 C 3.609873 2.432723 1.452904 4.911974 12.370473 14 C 4.482062 2.871262 2.438708 3.779936 11.382840 15 C 4.928401 3.737206 3.287409 3.585715 10.940421 16 C 5.553279 4.223350 4.207444 3.988804 11.056262 17 C 6.154615 5.185917 5.150326 4.758458 11.230821 18 C 6.432152 5.860934 5.524565 5.005935 11.052523 19 C 5.682437 5.363947 4.756513 4.975493 11.292464 20 C 4.770546 4.268151 3.538863 4.480679 11.390393 21 C 5.781542 4.333028 3.761804 2.408550 9.953950 22 C 7.086848 5.394297 5.047724 1.301460 8.877354 23 C 9.195223 7.255505 7.183743 2.306910 7.768542 24 C 9.302948 7.567231 7.258062 1.376993 6.865937 25 C 10.629988 8.980689 8.587376 2.459247 5.390198 26 C 11.808218 10.039773 9.745134 3.736954 4.831829 27 C 13.041951 11.342034 10.982408 4.876478 3.509246 28 C 13.215969 11.691561 11.194496 5.074497 2.595234 29 C 12.182881 10.804833 10.210246 4.229013 3.510395 30 C 10.856561 9.431428 8.870282 2.845503 4.833145 31 C 14.574448 13.097773 12.565217 6.476470 1.159806 32 H 2.150521 2.100205 3.131086 8.564888 16.163285 33 H 2.150202 3.228098 2.128993 7.344927 14.528652 34 H 5.856450 4.201600 4.460933 4.099438 11.172725 35 H 7.471747 6.943218 6.606956 5.425564 10.749515 36 H 6.031443 4.879860 4.037158 2.571058 9.726941 37 H 10.055629 8.033653 8.076734 3.349682 7.731308 38 H 11.851434 9.952921 9.787590 4.090924 5.633220 39 H 13.951883 12.179116 11.880960 5.838979 3.490994 40 H 12.498873 11.279747 10.589716 4.861996 3.493090 41 H 10.079982 8.806937 8.151326 2.478589 5.649626 42 H 3.933193 3.307405 2.068376 4.962959 12.161069 43 H 4.154257 2.793818 2.085100 5.131935 12.481822 11 12 13 14 15 11 C 0.000000 12 C 2.092130 0.000000 13 C 3.480928 2.537334 0.000000 14 C 4.057372 3.615855 1.517783 0.000000 15 C 4.661907 4.126541 2.690956 1.570322 0.000000 16 C 5.050730 5.046674 3.894695 2.590540 1.479856 17 C 5.784305 5.751582 4.993023 3.828013 2.452006 18 C 6.360868 5.895807 5.311172 4.372790 2.813302 19 C 5.836927 4.981243 4.515962 3.892982 2.433268 20 C 4.887975 3.914665 3.184772 2.686058 1.470139 21 C 5.479383 4.795420 2.598691 1.469578 1.584016 22 C 6.612381 6.179116 3.885801 2.621254 2.680234 23 C 8.507487 8.409427 6.088270 4.794583 4.887527 24 C 8.798210 8.383246 6.046385 4.836417 4.718854 25 C 10.197298 9.654728 7.329406 6.190928 5.946875 26 C 11.285170 10.871413 8.494076 7.334647 7.186749 27 C 12.576277 12.064571 9.703291 8.585653 8.354037 28 C 12.883631 12.174915 9.897103 8.853231 8.475350 29 C 11.951457 11.109166 8.924392 7.939606 7.461159 30 C 10.587564 9.805838 7.596903 6.570391 6.131053 31 C 14.279738 13.511714 11.258322 10.248283 9.830470 32 H 1.080188 3.136178 4.463099 4.873740 5.430279 33 H 3.150215 1.079560 2.876449 4.064751 4.434283 34 H 5.118445 5.459598 4.160814 2.759469 2.219682 35 H 7.422057 6.946611 6.348033 5.371981 3.805066 36 H 5.952643 4.893562 2.756814 2.178445 2.211958 37 H 9.281038 9.333226 7.031296 5.735802 5.864770 38 H 11.218152 10.982993 8.580142 7.388779 7.383283 39 H 13.429064 13.000036 10.608924 9.477629 9.303334 40 H 12.375657 11.390335 9.318276 8.419836 7.841887 41 H 9.910488 9.000889 6.901266 5.948498 5.402175 42 H 4.145301 2.666256 1.086397 2.176422 2.905344 43 H 3.904024 3.174198 1.092971 2.120599 3.560569 16 17 18 19 20 16 C 0.000000 17 C 1.346380 0.000000 18 C 2.412772 1.449299 0.000000 19 C 2.772229 2.380877 1.350043 0.000000 20 C 2.440501 2.730730 2.350754 1.335648 0.000000 21 C 2.639355 3.732243 4.054288 3.638034 2.645253 22 C 3.099777 4.133687 4.639268 4.577399 3.861144 23 C 4.747829 5.589212 6.308057 6.614738 6.126805 24 C 4.817220 5.533376 5.943624 6.130608 5.729426 25 C 6.053321 6.583082 6.798854 7.011406 6.772587 26 C 7.168763 7.699062 8.024781 8.333197 8.100056 27 C 8.357236 8.775427 8.965554 9.277078 9.146046 28 C 8.588970 8.888762 8.850824 9.084490 9.060644 29 C 7.692423 7.951488 7.764522 7.896197 7.903088 30 C 6.384272 6.748489 6.662223 6.769984 6.672044 31 C 9.945556 10.168936 10.045331 10.283331 10.333553 32 H 5.579015 6.238837 6.943035 6.573789 5.730289 33 H 5.526691 6.142668 6.040593 4.949933 3.933916 34 H 1.082044 2.111694 3.397977 3.854105 3.429417 35 H 3.306934 2.186257 1.088436 2.159854 3.326859 36 H 3.478800 4.385466 4.369988 3.695317 2.712317 37 H 5.576594 6.362904 7.169321 7.581661 7.137071 38 H 7.268277 7.889481 8.396499 8.757010 8.443294 39 H 9.241891 9.670129 9.931502 10.293235 10.153994 40 H 8.152467 8.308325 7.934509 7.991363 8.093381 41 H 5.792855 6.117986 5.876913 5.860070 5.782065 42 H 4.305041 5.247532 5.269561 4.266119 2.962258 43 H 4.680928 5.880477 6.294649 5.549642 4.219134 21 22 23 24 25 21 C 0.000000 22 C 1.477170 0.000000 23 C 3.889289 2.423924 0.000000 24 C 3.612292 2.217274 1.367345 0.000000 25 C 4.863921 3.588630 2.539883 1.475892 0.000000 26 C 6.093558 4.721483 3.029695 2.508556 1.400438 27 C 7.278874 5.973960 4.410970 3.779770 2.421916 28 C 7.450349 6.309367 5.210398 4.270723 2.794965 29 C 6.490381 5.520829 4.950527 3.765094 2.421837 30 C 5.130862 4.135965 3.768257 2.485949 1.399903 31 C 8.828528 7.727459 6.621763 5.706137 4.230393 32 H 6.304909 7.325865 9.050525 9.461467 10.889239 33 H 5.012236 6.463836 8.798675 8.611251 9.787720 34 H 2.962192 3.078642 4.314699 4.687620 6.016277 35 H 4.884207 5.275018 6.694150 6.240982 6.904185 36 H 1.085123 2.128551 4.478978 3.910358 4.947299 37 H 4.932060 3.483009 1.080064 2.210818 2.943375 38 H 6.288619 4.840988 2.738705 2.738047 2.162320 39 H 8.220228 6.865851 5.072736 4.653735 3.404666 40 H 6.951159 6.156553 5.889882 4.632650 3.404658 41 H 4.480905 3.741793 4.033818 2.677780 2.147007 42 H 2.758172 4.153938 6.487781 6.217246 7.368077 43 H 3.076640 4.111434 6.089766 6.145116 7.431354 26 27 28 29 30 26 C 0.000000 27 C 1.385512 0.000000 28 C 2.408184 1.399638 0.000000 29 C 2.787668 2.425080 1.399033 0.000000 30 C 2.412754 2.787816 2.408229 1.386049 0.000000 31 C 3.720244 2.454033 1.435428 2.454671 3.721125 32 H 11.919372 13.236684 13.612398 12.730069 11.356445 33 H 11.058148 12.182795 12.178222 11.043433 9.795461 34 H 6.987434 8.248939 8.654477 7.902006 6.575154 35 H 8.083746 8.902837 8.695200 7.618437 6.649172 36 H 6.250755 7.319538 7.320023 6.248832 4.961600 37 H 2.923789 4.253983 5.283634 5.303540 4.303873 38 H 1.084334 2.131384 3.384842 3.871841 3.401502 39 H 2.147049 1.083946 2.156821 3.406873 3.871745 40 H 3.871716 3.406998 2.156236 1.084055 2.147672 41 H 3.391980 3.871110 3.392830 2.145160 1.083332 42 H 8.610416 9.730830 9.775495 8.706496 7.439770 43 H 8.499961 9.725006 10.005649 9.121807 7.806513 31 32 33 34 35 31 C 0.000000 32 H 15.021398 0.000000 33 H 13.467097 4.165641 0.000000 34 H 10.042461 5.513445 6.082889 0.000000 35 H 9.799714 7.971024 7.037429 4.190391 0.000000 36 H 8.637788 6.875754 4.877158 3.971699 5.132670 37 H 6.623611 9.745498 9.776607 5.017116 7.495831 38 H 4.583399 11.783226 11.263550 6.927050 8.526707 39 H 2.674936 14.052358 13.154821 9.053171 9.856353 40 H 2.676047 13.195833 11.230525 8.485147 7.711184 41 H 4.597076 10.723958 8.923915 6.137968 5.894973 42 H 11.083284 5.194443 2.573006 4.781640 6.252190 43 H 11.368644 4.811040 3.528518 4.758626 7.314975 36 37 38 39 40 36 H 0.000000 37 H 5.551379 0.000000 38 H 6.589140 2.281092 0.000000 39 H 8.309452 4.708220 2.454715 0.000000 40 H 6.579422 6.321157 4.955858 4.301781 0.000000 41 H 4.182248 4.774762 4.295240 4.955042 2.476618 42 H 2.493193 7.494502 8.824197 10.686439 8.984445 43 H 3.217884 6.968519 8.505092 10.577041 9.577887 41 42 43 41 H 0.000000 42 H 6.645088 0.000000 43 H 7.206620 1.776931 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3251123 0.0642733 0.0618947 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.0776102245 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.0434870267 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ 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-94797.chk" B after Tr= -0.000483 0.000742 -0.000502 Rot= 1.000000 -0.000019 0.000011 0.000032 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence 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 1749. Iteration 1 A*A^-1 deviation from orthogonality is 2.21D-15 for 2426 2271. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1749. Iteration 1 A^-1*A deviation from orthogonality is 3.88D-15 for 1955 1832. Error on total polarization charges = 0.00838 SCF Done: E(RwB97XD) = -1754.31092668 A.U. after 9 cycles NFock= 9 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 0.000009236 0.000022409 -0.000023606 2 9 -0.000019417 -0.000003716 0.000001436 3 9 -0.000013586 -0.000004705 0.000001265 4 8 -0.000008429 0.000075933 0.000076199 5 1 0.000017919 -0.000016629 -0.000069234 6 7 -0.000052594 -0.000037337 0.000040958 7 7 0.000002096 0.000027744 -0.000001690 8 7 0.000042454 -0.000023834 0.000059993 9 7 -0.000010876 -0.000017638 0.000008758 10 7 0.000004456 -0.000017905 -0.000028383 11 6 0.000036585 0.000018901 -0.000070351 12 6 -0.000009715 0.000000680 -0.000007792 13 6 -0.000053147 0.000022792 -0.000007734 14 6 0.000038305 -0.000100102 -0.000007632 15 6 -0.000020955 0.000073571 0.000005485 16 6 -0.000017301 -0.000053979 -0.000009392 17 6 0.000048867 0.000042409 0.000020496 18 6 0.000004734 -0.000046717 -0.000025668 19 6 -0.000029506 0.000033312 0.000040902 20 6 0.000035181 -0.000027025 -0.000019886 21 6 -0.000031024 0.000003397 -0.000004409 22 6 0.000004944 -0.000038451 0.000019262 23 6 0.000005693 0.000009488 0.000006719 24 6 0.000013238 0.000024537 -0.000011109 25 6 0.000000408 -0.000000018 0.000003817 26 6 0.000000044 0.000027998 0.000008353 27 6 0.000015649 0.000009098 -0.000035876 28 6 -0.000004601 0.000004356 0.000008888 29 6 -0.000009570 -0.000044943 0.000000409 30 6 -0.000001005 -0.000005261 -0.000004500 31 6 -0.000009163 0.000025994 0.000041401 32 1 0.000001137 -0.000002394 -0.000013034 33 1 0.000006965 0.000009727 -0.000012084 34 1 -0.000002062 -0.000000807 -0.000005220 35 1 -0.000008122 0.000009982 -0.000009922 36 1 -0.000001437 0.000014671 0.000008729 37 1 -0.000001405 -0.000009233 0.000002457 38 1 0.000003109 -0.000015368 -0.000006294 39 1 -0.000004539 -0.000001806 0.000013826 40 1 -0.000003309 0.000009915 0.000006822 41 1 0.000003726 -0.000001738 -0.000008575 42 1 0.000001483 0.000015254 0.000001893 43 1 0.000015533 -0.000012561 0.000004324 ------------------------------------------------------------------- Cartesian Forces: Max 0.000100102 RMS 0.000026583 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000073276 RMS 0.000013201 Search for a local minimum. Step number 13 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 DE= -4.02D-07 DEPred=-3.67D-07 R= 1.09D+00 Trust test= 1.09D+00 RLast= 9.45D-03 DXMaxT set to 1.80D-01 ITU= 0 0 1 1 1 1 1 1 1 1 -1 1 0 Eigenvalues --- 0.00154 0.00488 0.01054 0.01090 0.01102 Eigenvalues --- 0.01446 0.01494 0.01574 0.01664 0.01788 Eigenvalues --- 0.01833 0.01855 0.01888 0.02058 0.02089 Eigenvalues --- 0.02101 0.02135 0.02158 0.02162 0.02181 Eigenvalues --- 0.02187 0.02196 0.02212 0.02215 0.02217 Eigenvalues --- 0.02356 0.02375 0.02404 0.02467 0.02497 Eigenvalues --- 0.02523 0.02565 0.02678 0.02884 0.03246 Eigenvalues --- 0.04276 0.04583 0.05080 0.05665 0.06505 Eigenvalues --- 0.07036 0.08753 0.09184 0.11029 0.12228 Eigenvalues --- 0.12900 0.15689 0.15855 0.15983 0.15999 Eigenvalues --- 0.16000 0.16001 0.16006 0.16040 0.16241 Eigenvalues --- 0.16763 0.17535 0.17879 0.20467 0.20890 Eigenvalues --- 0.22033 0.22736 0.22957 0.23162 0.23465 Eigenvalues --- 0.23995 0.24161 0.24296 0.24658 0.24721 Eigenvalues --- 0.24951 0.25000 0.25167 0.25744 0.25967 Eigenvalues --- 0.27900 0.30205 0.30431 0.30865 0.32231 Eigenvalues --- 0.32870 0.33505 0.33990 0.34522 0.34973 Eigenvalues --- 0.35027 0.35082 0.35205 0.35300 0.35337 Eigenvalues --- 0.35395 0.35428 0.35578 0.35675 0.35760 Eigenvalues --- 0.35935 0.35963 0.36781 0.37531 0.40230 Eigenvalues --- 0.41947 0.42546 0.44072 0.45833 0.46450 Eigenvalues --- 0.46552 0.47290 0.48043 0.48481 0.49421 Eigenvalues --- 0.50360 0.51000 0.51959 0.52473 0.54313 Eigenvalues --- 0.55001 0.56379 0.57766 0.59970 0.60159 Eigenvalues --- 0.63273 0.66798 1.29242 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 13 12 11 10 9 8 7 6 5 4 RFO step: Lambda=-2.73755484D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.13974 0.13752 -0.10254 -0.36491 0.10092 RFO-DIIS coefs: 0.10343 -0.01672 0.01175 0.00680 -0.01598 Iteration 1 RMS(Cart)= 0.00068827 RMS(Int)= 0.00000028 Iteration 2 RMS(Cart)= 0.00000033 RMS(Int)= 0.00000019 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29320 -0.00003 -0.00001 -0.00006 -0.00007 3.29314 R2 3.24012 0.00002 -0.00006 0.00007 0.00001 3.24013 R3 2.53669 0.00002 0.00021 -0.00010 0.00011 2.53680 R4 2.55222 -0.00001 -0.00018 0.00010 -0.00008 2.55214 R5 1.84781 0.00007 -0.00013 0.00017 0.00004 1.84785 R6 2.60106 -0.00006 -0.00004 -0.00005 -0.00010 2.60096 R7 2.56012 -0.00006 0.00007 -0.00012 -0.00005 2.56007 R8 2.49913 0.00000 0.00016 -0.00010 0.00006 2.49919 R9 2.55989 0.00002 -0.00013 0.00010 -0.00003 2.55987 R10 2.49640 0.00004 -0.00001 0.00005 0.00004 2.49644 R11 2.53348 0.00001 -0.00014 0.00010 -0.00003 2.53344 R12 2.74559 0.00001 0.00006 -0.00004 0.00002 2.74561 R13 2.45940 -0.00001 0.00006 -0.00004 0.00002 2.45942 R14 2.60214 -0.00003 -0.00004 -0.00003 -0.00006 2.60208 R15 2.19172 -0.00003 0.00001 -0.00002 -0.00001 2.19171 R16 2.04126 0.00001 -0.00001 0.00002 0.00001 2.04127 R17 2.04007 0.00001 -0.00001 0.00001 -0.00000 2.04007 R18 2.86819 -0.00001 -0.00008 0.00001 -0.00007 2.86812 R19 2.05299 0.00001 -0.00002 0.00003 0.00001 2.05300 R20 2.06542 0.00002 0.00001 0.00002 0.00003 2.06545 R21 2.96748 0.00002 0.00039 -0.00001 0.00038 2.96786 R22 2.77710 0.00002 -0.00002 0.00001 -0.00001 2.77709 R23 2.79652 0.00002 -0.00007 0.00003 -0.00005 2.79648 R24 2.77816 -0.00001 0.00000 -0.00006 -0.00006 2.77810 R25 2.99336 0.00001 -0.00020 0.00009 -0.00011 2.99325 R26 2.54429 0.00000 -0.00006 0.00005 -0.00001 2.54428 R27 2.04477 -0.00000 0.00001 -0.00001 -0.00001 2.04476 R28 2.73878 -0.00003 -0.00006 -0.00005 -0.00010 2.73867 R29 2.55121 -0.00001 0.00008 -0.00002 0.00007 2.55128 R30 2.05685 0.00001 -0.00004 0.00004 0.00001 2.05685 R31 2.52401 0.00002 0.00010 -0.00001 0.00009 2.52410 R32 2.79145 -0.00000 0.00001 -0.00001 -0.00000 2.79145 R33 2.05058 0.00001 0.00001 0.00001 0.00002 2.05061 R34 2.58391 0.00001 -0.00000 0.00002 0.00001 2.58392 R35 2.04103 0.00001 -0.00001 0.00001 0.00000 2.04103 R36 2.78903 0.00000 0.00002 -0.00001 0.00002 2.78905 R37 2.64644 -0.00001 -0.00000 -0.00001 -0.00001 2.64644 R38 2.64543 -0.00001 -0.00010 0.00005 -0.00005 2.64538 R39 2.61824 -0.00000 0.00008 -0.00006 0.00002 2.61826 R40 2.04910 0.00001 -0.00002 0.00003 0.00001 2.04911 R41 2.64493 -0.00001 -0.00006 0.00003 -0.00003 2.64490 R42 2.04836 0.00001 -0.00003 0.00003 0.00001 2.04837 R43 2.64379 -0.00001 -0.00003 0.00000 -0.00003 2.64376 R44 2.71257 0.00002 0.00006 -0.00002 0.00004 2.71261 R45 2.61925 0.00001 0.00009 -0.00005 0.00004 2.61930 R46 2.04857 0.00001 -0.00004 0.00004 0.00000 2.04857 R47 2.04720 0.00001 0.00002 -0.00000 0.00001 2.04721 A1 1.55383 -0.00001 -0.00004 -0.00001 -0.00005 1.55378 A2 1.86562 -0.00000 0.00010 0.00003 0.00013 1.86575 A3 1.79386 0.00004 -0.00022 0.00019 -0.00002 1.79384 A4 1.79327 0.00003 -0.00010 0.00014 0.00004 1.79331 A5 1.90984 -0.00004 0.00011 -0.00015 -0.00004 1.90980 A6 2.09557 0.00003 -0.00002 0.00005 0.00003 2.09560 A7 2.27756 0.00001 -0.00010 0.00010 -0.00000 2.27756 A8 1.94988 0.00001 -0.00003 0.00002 -0.00001 1.94986 A9 2.00101 -0.00003 0.00016 -0.00017 -0.00001 2.00099 A10 2.15842 0.00001 -0.00010 0.00007 -0.00003 2.15839 A11 2.12376 0.00002 -0.00005 0.00010 0.00004 2.12380 A12 1.92677 0.00000 0.00006 -0.00001 0.00004 1.92681 A13 2.21243 -0.00002 -0.00004 -0.00005 -0.00009 2.21234 A14 2.14398 0.00001 -0.00001 0.00006 0.00005 2.14403 A15 1.92572 0.00002 0.00012 -0.00008 0.00004 1.92576 A16 1.88878 -0.00000 0.00001 0.00001 0.00002 1.88880 A17 1.90512 -0.00001 -0.00012 0.00005 -0.00007 1.90505 A18 1.96050 -0.00001 -0.00004 0.00000 -0.00004 1.96046 A19 1.87655 0.00000 0.00008 -0.00002 0.00006 1.87661 A20 1.90663 0.00000 -0.00006 0.00004 -0.00002 1.90662 A21 1.97489 0.00001 0.00011 -0.00003 0.00009 1.97498 A22 2.00808 0.00001 -0.00003 -0.00001 -0.00004 2.00804 A23 2.00668 0.00000 -0.00010 0.00010 -0.00000 2.00668 A24 2.11591 -0.00001 -0.00001 -0.00008 -0.00010 2.11581 A25 2.10983 -0.00001 0.00007 0.00001 0.00008 2.10991 A26 2.02880 -0.00001 -0.00012 -0.00003 -0.00015 2.02865 A27 2.16572 -0.00001 -0.00008 -0.00003 -0.00011 2.16561 A28 1.94853 0.00001 -0.00002 0.00008 0.00006 1.94859 A29 2.07553 0.00000 0.00025 -0.00005 0.00020 2.07573 A30 2.09395 -0.00001 0.00003 -0.00003 0.00000 2.09396 A31 2.09938 -0.00003 0.00004 -0.00012 -0.00008 2.09930 A32 2.08179 0.00002 -0.00000 0.00008 0.00008 2.08187 A33 2.10188 0.00001 -0.00003 0.00004 0.00000 2.10189 A34 2.10923 -0.00001 -0.00017 0.00006 -0.00011 2.10912 A35 2.07605 -0.00002 0.00006 -0.00009 -0.00003 2.07602 A36 2.08170 0.00002 0.00010 0.00003 0.00013 2.08183 A37 2.03314 0.00001 -0.00001 0.00010 0.00010 2.03324 A38 2.06431 -0.00000 0.00009 -0.00007 0.00002 2.06433 A39 2.17007 -0.00001 -0.00010 -0.00000 -0.00011 2.16996 A40 2.13205 -0.00001 -0.00008 -0.00008 -0.00016 2.13188 A41 2.06237 -0.00000 -0.00001 -0.00004 -0.00004 2.06232 A42 2.11721 0.00000 -0.00008 0.00004 -0.00004 2.11717 A43 2.09791 0.00000 0.00012 -0.00000 0.00012 2.09803 A44 2.19268 0.00000 0.00006 -0.00002 0.00004 2.19271 A45 2.02820 0.00000 -0.00013 0.00008 -0.00005 2.02814 A46 2.13249 0.00001 0.00008 0.00004 0.00012 2.13261 A47 1.92929 -0.00001 -0.00017 0.00002 -0.00014 1.92914 A48 1.94479 -0.00001 0.00001 -0.00006 -0.00005 1.94474 A49 1.99220 0.00001 0.00003 0.00002 0.00005 1.99225 A50 2.19565 0.00001 0.00002 0.00000 0.00003 2.19568 A51 2.09524 -0.00002 -0.00005 -0.00003 -0.00008 2.09516 A52 1.93203 0.00000 0.00006 -0.00003 0.00004 1.93207 A53 2.10277 -0.00000 -0.00018 0.00009 -0.00009 2.10268 A54 2.24832 0.00000 0.00011 -0.00006 0.00005 2.24838 A55 1.99680 -0.00001 -0.00002 -0.00001 -0.00003 1.99677 A56 2.07778 -0.00000 0.00000 -0.00001 -0.00001 2.07777 A57 2.20856 0.00001 0.00002 0.00002 0.00004 2.20861 A58 2.11872 0.00001 0.00001 0.00001 0.00002 2.11875 A59 2.08766 -0.00000 0.00001 -0.00001 -0.00001 2.08766 A60 2.07680 -0.00001 -0.00002 -0.00000 -0.00002 2.07678 A61 2.10768 0.00000 0.00000 0.00001 0.00001 2.10770 A62 2.10205 -0.00001 0.00003 -0.00004 -0.00001 2.10203 A63 2.07339 0.00000 -0.00003 0.00003 -0.00000 2.07339 A64 2.08890 0.00001 -0.00002 0.00003 0.00001 2.08891 A65 2.09956 0.00000 -0.00003 0.00004 0.00001 2.09957 A66 2.09471 -0.00001 0.00005 -0.00007 -0.00002 2.09469 A67 2.09634 -0.00002 0.00004 -0.00007 -0.00003 2.09631 A68 2.09260 0.00001 -0.00000 0.00003 0.00002 2.09262 A69 2.09424 0.00001 -0.00004 0.00004 0.00001 2.09424 A70 2.08905 0.00002 -0.00006 0.00008 0.00002 2.08907 A71 2.09449 -0.00001 0.00007 -0.00008 -0.00001 2.09448 A72 2.09964 -0.00000 -0.00001 0.00000 -0.00001 2.09963 A73 2.10757 -0.00000 0.00005 -0.00005 0.00000 2.10757 A74 2.07914 -0.00000 0.00002 -0.00003 -0.00000 2.07913 A75 2.09648 0.00001 -0.00008 0.00008 -0.00000 2.09648 A76 3.14141 -0.00001 0.00011 -0.00011 -0.00000 3.14140 A77 3.14165 -0.00000 0.00002 -0.00006 -0.00004 3.14160 D1 0.00757 -0.00000 -0.00005 -0.00009 -0.00014 0.00742 D2 3.13378 -0.00000 0.00008 -0.00007 0.00001 3.13379 D3 -0.00856 0.00000 0.00007 0.00005 0.00012 -0.00844 D4 3.12208 0.00000 0.00007 0.00000 0.00008 3.12216 D5 -0.85130 0.00001 0.00061 0.00001 0.00062 -0.85068 D6 1.68514 0.00000 0.00071 -0.00019 0.00052 1.68566 D7 2.90830 -0.00000 0.00047 -0.00012 0.00035 2.90865 D8 -0.00822 0.00001 0.00001 0.00022 0.00023 -0.00798 D9 3.13414 0.00000 -0.00003 0.00006 0.00002 3.13416 D10 0.00719 -0.00001 0.00009 -0.00023 -0.00014 0.00704 D11 -3.13074 -0.00000 -0.00022 0.00012 -0.00010 -3.13084 D12 -0.00087 0.00000 0.00015 -0.00004 0.00012 -0.00076 D13 3.12059 -0.00000 -0.00036 -0.00010 -0.00046 3.12013 D14 0.00575 -0.00001 -0.00010 -0.00012 -0.00022 0.00553 D15 -3.13659 -0.00000 -0.00006 0.00004 -0.00002 -3.13660 D16 -0.00422 0.00000 -0.00016 0.00018 0.00002 -0.00420 D17 3.13387 -0.00000 0.00013 -0.00015 -0.00002 3.13385 D18 -3.12291 0.00001 0.00043 0.00026 0.00068 -3.12223 D19 0.01519 0.00000 0.00071 -0.00007 0.00064 0.01583 D20 -0.84038 -0.00001 -0.00038 -0.00014 -0.00052 -0.84090 D21 -2.99179 -0.00000 -0.00041 -0.00010 -0.00051 -2.99231 D22 1.21809 0.00000 -0.00028 -0.00019 -0.00047 1.21762 D23 2.27625 -0.00002 -0.00101 -0.00023 -0.00124 2.27501 D24 0.12484 -0.00001 -0.00104 -0.00019 -0.00124 0.12360 D25 -1.94846 -0.00001 -0.00091 -0.00028 -0.00119 -1.94965 D26 -0.00431 0.00000 0.00002 0.00011 0.00013 -0.00419 D27 -3.13149 0.00000 -0.00010 0.00009 -0.00002 -3.13151 D28 -0.00257 -0.00000 0.00003 -0.00007 -0.00003 -0.00260 D29 -3.13482 -0.00000 0.00008 -0.00009 -0.00001 -3.13483 D30 1.17247 -0.00001 -0.00047 -0.00001 -0.00048 1.17199 D31 -1.32223 -0.00001 -0.00057 0.00017 -0.00040 -1.32263 D32 -2.62773 0.00001 -0.00038 0.00016 -0.00023 -2.62796 D33 -3.00162 -0.00000 -0.00040 -0.00005 -0.00045 -3.00208 D34 0.78686 -0.00001 -0.00050 0.00013 -0.00037 0.78649 D35 -0.51864 0.00001 -0.00032 0.00012 -0.00020 -0.51884 D36 -0.90348 -0.00001 -0.00045 -0.00001 -0.00046 -0.90394 D37 2.88500 -0.00001 -0.00054 0.00017 -0.00038 2.88463 D38 1.57950 0.00001 -0.00036 0.00015 -0.00021 1.57930 D39 -0.03387 -0.00001 -0.00053 0.00018 -0.00035 -0.03422 D40 -2.58393 -0.00001 -0.00010 0.00010 0.00000 -2.58393 D41 2.44948 -0.00000 -0.00038 -0.00001 -0.00039 2.44909 D42 -0.10058 -0.00000 0.00005 -0.00009 -0.00004 -0.10062 D43 0.07770 0.00001 0.00026 0.00008 0.00033 0.07803 D44 2.67171 0.00000 0.00011 0.00005 0.00017 2.67187 D45 -2.39417 0.00000 0.00009 -0.00005 0.00004 -2.39413 D46 0.19984 -0.00001 -0.00005 -0.00007 -0.00012 0.19971 D47 -2.89691 0.00000 0.00066 -0.00004 0.00062 -2.89630 D48 0.26184 -0.00000 0.00036 0.00008 0.00045 0.26229 D49 -0.27529 -0.00000 0.00027 -0.00001 0.00026 -0.27503 D50 2.88347 -0.00000 -0.00003 0.00012 0.00009 2.88355 D51 2.28055 0.00000 0.00069 -0.00001 0.00068 2.28122 D52 -0.84388 0.00000 0.00039 0.00011 0.00050 -0.84338 D53 0.05987 0.00000 -0.00095 0.00011 -0.00084 0.05904 D54 3.08847 0.00000 -0.00069 0.00016 -0.00053 3.08794 D55 -2.51355 0.00000 -0.00051 0.00007 -0.00044 -2.51398 D56 0.51506 0.00001 -0.00025 0.00012 -0.00014 0.51492 D57 1.22076 -0.00000 -0.00101 0.00008 -0.00093 1.21982 D58 -2.03383 -0.00000 -0.00076 0.00012 -0.00063 -2.03446 D59 -0.22365 -0.00001 -0.00045 0.00004 -0.00042 -0.22406 D60 -2.56531 -0.00000 -0.00035 0.00006 -0.00028 -2.56559 D61 2.28292 0.00000 -0.00001 0.00007 0.00006 2.28298 D62 -0.05874 0.00001 0.00010 0.00010 0.00019 -0.05855 D63 3.13213 0.00000 -0.00004 0.00006 0.00002 3.13215 D64 -0.20389 0.00000 -0.00010 0.00003 -0.00007 -0.20396 D65 -0.02683 0.00000 0.00027 -0.00007 0.00020 -0.02663 D66 2.92034 0.00000 0.00021 -0.00010 0.00011 2.92044 D67 -2.83708 -0.00000 -0.00021 -0.00013 -0.00034 -2.83741 D68 0.48543 -0.00000 -0.00009 -0.00027 -0.00036 0.48508 D69 0.49522 -0.00000 -0.00012 -0.00011 -0.00024 0.49499 D70 -2.46545 -0.00000 -0.00000 -0.00026 -0.00026 -2.46571 D71 -0.26083 0.00001 0.00015 0.00022 0.00038 -0.26046 D72 2.68766 0.00002 0.00005 0.00037 0.00042 2.68807 D73 2.77073 -0.00001 0.00032 -0.00018 0.00014 2.77087 D74 -0.25426 -0.00001 0.00005 -0.00022 -0.00017 -0.25443 D75 -0.06643 -0.00001 -0.00032 -0.00019 -0.00051 -0.06694 D76 3.05894 -0.00001 -0.00018 -0.00017 -0.00035 3.05859 D77 1.26533 0.00000 0.00003 -0.00021 -0.00018 1.26515 D78 -1.89248 0.00000 0.00017 -0.00019 -0.00002 -1.89250 D79 -2.68235 -0.00001 -0.00015 -0.00020 -0.00035 -2.68270 D80 0.44302 -0.00000 -0.00001 -0.00018 -0.00019 0.44284 D81 0.00822 -0.00000 -0.00007 -0.00000 -0.00007 0.00814 D82 3.13965 -0.00000 -0.00012 0.00002 -0.00010 3.13955 D83 -3.12126 -0.00000 -0.00007 0.00005 -0.00003 -3.12129 D84 0.01017 -0.00000 -0.00012 0.00007 -0.00006 0.01011 D85 -2.95265 -0.00000 0.00008 -0.00005 0.00003 -2.95262 D86 0.18939 -0.00000 0.00007 -0.00006 0.00001 0.18940 D87 0.19953 -0.00000 0.00013 -0.00007 0.00006 0.19959 D88 -2.94162 -0.00000 0.00012 -0.00008 0.00004 -2.94158 D89 -3.13228 0.00000 -0.00004 0.00002 -0.00002 -3.13231 D90 0.02182 0.00000 -0.00007 0.00006 -0.00001 0.02181 D91 0.00886 0.00000 -0.00002 0.00003 0.00000 0.00887 D92 -3.12022 0.00000 -0.00006 0.00007 0.00002 -3.12020 D93 3.13426 -0.00000 0.00004 -0.00002 0.00002 3.13428 D94 -0.00629 -0.00000 0.00008 -0.00006 0.00001 -0.00628 D95 -0.00690 -0.00000 0.00002 -0.00003 -0.00001 -0.00690 D96 3.13574 -0.00000 0.00006 -0.00007 -0.00001 3.13572 D97 -0.00480 0.00000 -0.00000 0.00000 -0.00000 -0.00480 D98 -3.14010 0.00000 -0.00000 0.00001 0.00001 -3.14009 D99 3.12449 -0.00000 0.00003 -0.00004 -0.00002 3.12447 D100 -0.01082 -0.00000 0.00003 -0.00003 -0.00000 -0.01082 D101 -0.00134 -0.00000 0.00003 -0.00003 0.00000 -0.00134 D102 -3.13953 0.00000 0.00005 -0.00003 0.00002 -3.13951 D103 3.13398 -0.00000 0.00003 -0.00004 -0.00001 3.13397 D104 -0.00420 -0.00000 0.00005 -0.00004 0.00001 -0.00420 D105 0.00328 0.00000 -0.00003 0.00003 -0.00001 0.00328 D106 -3.14003 0.00000 -0.00002 0.00002 0.00000 -3.14003 D107 3.14147 -0.00000 -0.00005 0.00003 -0.00002 3.14144 D108 -0.00184 -0.00000 -0.00004 0.00002 -0.00002 -0.00186 D109 0.00090 0.00000 0.00000 0.00000 0.00001 0.00090 D110 3.14144 0.00000 -0.00004 0.00005 0.00001 3.14145 D111 -3.13898 0.00000 -0.00001 0.00001 -0.00000 -3.13898 D112 0.00157 0.00000 -0.00005 0.00005 0.00001 0.00157 Item Value Threshold Converged? Maximum Force 0.000073 0.000002 NO RMS Force 0.000013 0.000001 NO Maximum Displacement 0.004278 0.000006 NO RMS Displacement 0.000688 0.000004 NO Predicted change in Energy=-1.198788D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.701674 5.254336 7.298045 2 9 0 -1.098708 8.022465 3.893465 3 9 0 3.916945 9.707462 4.005402 4 8 0 3.114626 5.638837 4.847965 5 1 0 3.291961 5.419762 3.911626 6 7 0 5.245644 7.458250 0.931257 7 7 0 4.376874 6.034843 2.445330 8 7 0 4.969566 7.081913 3.067715 9 7 0 2.058123 7.509648 8.469714 10 7 0 -0.511344 9.398838 15.388433 11 6 0 4.566396 6.310110 1.167240 12 6 0 5.476588 7.917261 2.149870 13 6 0 4.955392 7.169736 4.517904 14 6 0 3.553680 6.927976 5.047339 15 6 0 2.442204 8.032658 4.943201 16 6 0 1.081513 7.561409 4.602108 17 6 0 0.136135 8.438784 4.215839 18 6 0 0.377344 9.858414 4.379478 19 6 0 1.666097 10.258808 4.340559 20 6 0 2.681399 9.398449 4.454717 21 6 0 3.102492 7.550398 6.299802 22 6 0 2.321995 6.881638 7.360752 23 6 0 1.046720 5.474780 8.867219 24 6 0 1.334954 6.725006 9.339989 25 6 0 0.939512 7.282686 10.648004 26 6 0 0.404465 6.470572 11.655680 27 6 0 0.027437 7.009854 12.874981 28 6 0 0.187852 8.380960 13.105808 29 6 0 0.727936 9.201852 12.109967 30 6 0 1.099414 8.651609 10.893238 31 6 0 -0.198849 8.944065 14.368302 32 1 0 4.201653 5.658848 0.386445 33 1 0 5.991777 8.829691 2.409679 34 1 0 0.851029 6.507215 4.681893 35 1 0 -0.452421 10.489787 4.691818 36 1 0 3.743272 8.325308 6.707764 37 1 0 0.484717 4.684179 9.342242 38 1 0 0.288811 5.403991 11.498120 39 1 0 -0.384603 6.374032 13.650159 40 1 0 0.852779 10.263353 12.291100 41 1 0 1.518209 9.280920 10.117221 42 1 0 5.341857 8.144232 4.802986 43 1 0 5.601883 6.391063 4.930625 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.205367 0.000000 3 F 5.964835 5.292308 0.000000 4 O 2.854324 4.934059 4.231706 0.000000 5 H 3.744891 5.104152 4.334025 0.977841 0.000000 6 N 7.612683 7.024515 4.034199 4.815818 4.105473 7 N 5.595957 6.002477 4.016651 2.742763 1.924938 8 N 5.649322 6.196003 2.980063 2.948315 2.507846 9 N 2.566378 5.583066 5.311844 4.211081 5.163928 10 N 9.355679 11.591967 12.217953 11.763789 12.728522 11 C 6.848946 6.515970 4.474254 4.013226 3.154134 12 C 6.916997 6.803360 3.013354 4.248505 3.756845 13 C 4.688776 6.145665 2.789459 2.416818 2.489375 14 C 3.361052 4.916711 2.990508 1.376371 1.906057 15 C 3.716550 3.693252 2.420599 2.488293 2.934870 16 C 3.602119 2.338399 3.605729 2.808964 3.154283 17 C 4.700172 1.342417 3.993539 4.136508 4.377931 18 C 5.609760 2.405338 3.562512 5.051437 5.330620 19 C 5.813151 3.584030 2.341502 4.868247 5.122869 20 C 5.120356 4.061717 1.350536 3.804867 4.061734 21 C 2.868916 4.864503 3.252773 2.400425 3.206071 22 C 1.742654 5.002477 4.667710 2.913231 3.869675 23 C 1.714604 5.985966 7.056277 4.523003 5.440775 24 C 2.543008 6.104977 6.634723 4.952300 5.916136 25 C 3.989652 7.094040 7.672601 6.408885 7.374503 26 C 4.706481 8.057288 9.018964 7.374397 8.331398 27 C 6.081704 9.108305 10.053596 8.708812 9.670948 28 C 6.767388 9.308653 9.923867 9.180262 10.145796 29 C 6.299654 8.499323 8.724070 8.433744 9.385693 30 C 4.982930 7.363721 7.516355 7.048631 7.999687 31 C 8.198453 10.553735 11.176414 10.608510 11.573614 32 H 7.360960 6.780833 5.437755 4.592078 3.648506 33 H 7.421878 7.288911 2.760750 4.940120 4.601356 34 H 3.022839 2.592118 4.483197 2.430130 2.781009 35 H 6.232374 2.672590 4.491610 6.023282 6.350925 36 H 3.734625 5.608633 3.040275 3.327337 4.057618 37 H 2.446386 6.583355 8.092924 5.293989 6.157377 38 H 4.433871 8.161642 9.371448 7.229450 8.159292 39 H 6.779058 9.920704 11.074133 9.500723 10.453076 40 H 7.123305 8.907871 8.851606 9.049992 9.981261 41 H 4.918820 6.867831 6.579529 6.601392 7.520914 42 H 5.275202 6.505608 2.260575 3.352549 3.524108 43 H 4.701963 6.973887 3.833218 2.599831 2.705093 6 7 8 9 10 6 N 0.000000 7 N 2.252390 0.000000 8 N 2.186847 1.354623 0.000000 9 N 8.184819 6.621546 6.151508 0.000000 10 N 15.681796 14.238506 13.682419 7.618390 0.000000 11 C 1.354729 1.321062 2.090463 7.813863 15.413177 12 C 1.322514 2.200037 1.340641 7.196699 14.605134 13 C 3.609920 2.432741 1.452915 4.911874 12.370226 14 C 4.481748 2.871548 2.438717 3.779905 11.382785 15 C 4.927973 3.738125 3.287693 3.585715 10.940419 16 C 5.552096 4.223920 4.207284 3.989339 11.057041 17 C 6.152805 5.186280 5.149888 4.759495 11.232444 18 C 6.430502 5.861472 5.524326 5.007169 11.054323 19 C 5.681515 5.364893 4.756648 4.976091 11.293198 20 C 4.770167 4.269206 3.539184 4.480652 11.390336 21 C 5.781251 4.333349 3.761891 2.408503 9.953882 22 C 7.086508 5.394531 5.047762 1.301470 8.877374 23 C 9.194814 7.255637 7.183720 2.306867 7.768657 24 C 9.302576 7.567426 7.258044 1.376959 6.865994 25 C 10.629617 8.980893 8.587341 2.459217 5.390246 26 C 11.807868 10.039942 9.745102 3.736929 4.831863 27 C 13.041598 11.342217 10.982363 4.876459 3.509270 28 C 13.215609 11.691791 11.194446 5.074491 2.595251 29 C 12.182503 10.805087 10.210185 4.228994 3.510407 30 C 10.856168 9.431668 8.870221 2.845463 4.833185 31 C 14.574098 13.098019 12.565166 6.476482 1.159801 32 H 2.150485 2.100257 3.131136 8.565011 16.163524 33 H 2.150185 3.228058 2.129004 7.344398 14.527993 34 H 5.855286 4.202015 4.460739 4.099944 11.173520 35 H 7.469938 6.943726 6.606759 5.427390 10.752266 36 H 6.031329 4.880166 4.037298 2.570894 9.726677 37 H 10.055176 8.033715 8.076675 3.349655 7.731531 38 H 11.851108 9.953052 9.787574 4.090905 5.633258 39 H 13.951548 12.179283 11.880924 5.838968 3.491005 40 H 12.498476 11.280015 10.589633 4.861968 3.493091 41 H 10.079574 8.807207 8.151259 2.478545 5.649661 42 H 3.933206 3.307455 2.068402 4.962913 12.160826 43 H 4.154604 2.793605 2.085073 5.131727 12.481347 11 12 13 14 15 11 C 0.000000 12 C 2.092115 0.000000 13 C 3.480981 2.537326 0.000000 14 C 4.057404 3.615465 1.517743 0.000000 15 C 4.662322 4.125955 2.691027 1.570524 0.000000 16 C 5.050592 5.045472 3.894539 2.590575 1.479831 17 C 5.783807 5.749839 4.992691 3.827996 2.451928 18 C 6.360588 5.894193 5.310995 4.372941 2.813328 19 C 5.837285 4.980141 4.515891 3.893193 2.433365 20 C 4.888615 3.913990 3.184681 2.686133 1.470108 21 C 5.479464 4.795086 2.598711 1.469572 1.583957 22 C 6.612380 6.178775 3.885815 2.621273 2.680270 23 C 8.507384 8.409056 6.088278 4.794592 4.887538 24 C 8.798193 8.382864 6.046310 4.836402 4.718866 25 C 10.197307 9.654326 7.329268 6.190891 5.946874 26 C 11.285158 10.871051 8.493974 7.334639 7.186783 27 C 12.576287 12.064188 9.703146 8.585632 8.354062 28 C 12.883690 12.174494 9.896898 8.853185 8.475350 29 C 11.951537 11.108708 8.924141 7.939525 7.461116 30 C 10.587616 9.805376 7.596669 6.570301 6.130996 31 C 14.279823 13.511291 11.258099 10.248241 9.830481 32 H 1.080194 3.136169 4.463167 4.873857 5.430899 33 H 3.150184 1.079560 2.876484 4.064246 4.433224 34 H 5.118162 5.458494 4.160723 2.759513 2.219705 35 H 7.421649 6.944965 6.348025 5.372313 3.805198 36 H 5.952811 4.893391 2.756821 2.178415 2.211810 37 H 9.280863 9.332835 7.031299 5.735795 5.864778 38 H 11.218105 10.982683 8.580108 7.388807 7.383356 39 H 13.429064 12.999683 10.608807 9.477629 9.303386 40 H 12.375756 11.389833 9.317965 8.419720 7.841804 41 H 9.910566 9.000389 6.900990 5.948377 5.402074 42 H 4.145358 2.666213 1.086402 2.176365 2.905184 43 H 3.904082 3.174520 1.092988 2.120621 3.560697 16 17 18 19 20 16 C 0.000000 17 C 1.346377 0.000000 18 C 2.412809 1.449244 0.000000 19 C 2.772383 2.380929 1.350079 0.000000 20 C 2.440507 2.730639 2.350722 1.335698 0.000000 21 C 2.639440 3.732480 4.054752 3.638317 2.645175 22 C 3.100162 4.134389 4.640135 4.577886 3.861158 23 C 4.748305 5.590154 6.309051 6.615225 6.126787 24 C 4.817813 5.534539 5.944908 6.131209 5.729406 25 C 6.053983 6.584430 6.800354 7.012067 6.772549 26 C 7.169463 7.700461 8.026289 8.333873 8.100046 27 C 8.357974 8.776925 8.967179 9.277784 9.146023 28 C 8.589715 8.890308 8.852548 9.085214 9.060598 29 C 7.693115 7.952972 7.766238 7.896899 7.903007 30 C 6.384917 6.749878 6.663845 6.770659 6.671956 31 C 9.946337 10.170548 10.047121 10.284076 10.333512 32 H 5.579142 6.238648 6.943054 6.574472 5.731197 33 H 5.525033 6.140324 6.038231 4.947947 3.932464 34 H 1.082041 2.111691 3.397994 3.854256 3.429445 35 H 3.307023 2.186222 1.088439 2.159827 3.326870 36 H 3.478835 4.385659 4.370446 3.695503 2.712089 37 H 5.577050 6.363849 7.170304 7.582149 7.137062 38 H 7.268962 7.890811 8.397903 8.757674 8.443323 39 H 9.242651 9.671648 9.933127 10.293956 10.153996 40 H 8.153123 8.309782 7.936232 7.992035 8.093257 41 H 5.793435 6.119284 5.878500 5.860713 5.781935 42 H 4.304715 5.247003 5.269171 4.265733 2.961821 43 H 4.680960 5.880348 6.294608 5.549598 4.219015 21 22 23 24 25 21 C 0.000000 22 C 1.477169 0.000000 23 C 3.889218 2.423844 0.000000 24 C 3.612230 2.217243 1.367353 0.000000 25 C 4.863848 3.588611 2.539924 1.475901 0.000000 26 C 6.093505 4.721473 3.029786 2.508579 1.400434 27 C 7.278814 5.973957 4.411071 3.779802 2.421930 28 C 7.450280 6.309374 5.210486 4.270763 2.794995 29 C 6.490288 5.520821 4.950566 3.765105 2.421838 30 C 5.130754 4.135935 3.768258 2.485932 1.399877 31 C 8.828469 7.727485 6.621880 5.706199 4.230445 32 H 6.305069 7.325932 9.050470 9.461533 10.889352 33 H 5.011748 6.463384 8.798230 8.610744 9.787165 34 H 2.962253 3.078996 4.315226 4.688228 6.016948 35 H 4.884980 5.276299 6.695647 6.242899 6.906455 36 H 1.085135 2.128522 4.478856 3.910189 4.947083 37 H 4.931977 3.482919 1.080067 2.210855 2.943483 38 H 6.288591 4.840981 2.738809 2.738069 2.162315 39 H 8.220184 6.865857 5.072855 4.653775 3.404684 40 H 6.951042 6.156535 5.889907 4.632650 3.404653 41 H 4.480775 3.741757 4.033795 2.677754 2.146988 42 H 2.758233 4.154019 6.487848 6.217224 7.367981 43 H 3.076631 4.111429 6.089816 6.144973 7.431092 26 27 28 29 30 26 C 0.000000 27 C 1.385522 0.000000 28 C 2.408189 1.399623 0.000000 29 C 2.787634 2.425036 1.399019 0.000000 30 C 2.412715 2.787795 2.408249 1.386071 0.000000 31 C 3.720280 2.454055 1.435450 2.454682 3.721168 32 H 11.919445 13.236798 13.612592 12.730300 11.356636 33 H 11.057668 12.182270 12.177606 11.042740 9.794779 34 H 6.988166 8.249706 8.655234 7.902690 6.575783 35 H 8.086020 8.905300 8.697835 7.621087 6.651669 36 H 6.250564 7.319318 7.319773 6.248550 4.961316 37 H 2.923976 4.254188 5.283819 5.303662 4.303944 38 H 1.084341 2.131399 3.384848 3.871814 3.401468 39 H 2.147067 1.083950 2.156799 3.406832 3.871729 40 H 3.871684 3.406958 2.156219 1.084057 2.147689 41 H 3.391952 3.871096 3.392850 2.145185 1.083339 42 H 8.610365 9.730723 9.775309 8.706250 7.439551 43 H 8.499755 9.724718 10.005251 9.121340 7.806091 31 32 33 34 35 31 C 0.000000 32 H 15.021631 0.000000 33 H 13.466462 4.165606 0.000000 34 H 10.043257 5.513372 6.081459 0.000000 35 H 9.802444 7.970860 7.035039 4.190461 0.000000 36 H 8.637536 6.875986 4.876854 3.971735 5.133503 37 H 6.623834 9.745352 9.776166 5.017619 7.497317 38 H 4.583436 11.783234 11.263171 6.927781 8.528804 39 H 2.674941 14.052450 13.154349 9.053968 9.858800 40 H 2.676044 13.196106 11.229745 8.485789 7.713878 41 H 4.597114 10.724190 8.923151 6.138514 5.897435 42 H 11.083070 5.194519 2.572969 4.781424 6.252011 43 H 11.368205 4.811065 3.529036 4.758778 7.315133 36 37 38 39 40 36 H 0.000000 37 H 5.551259 0.000000 38 H 6.588999 2.281297 0.000000 39 H 8.309254 4.708447 2.454738 0.000000 40 H 6.579105 6.321267 4.955833 4.301741 0.000000 41 H 4.181925 4.774801 4.295216 4.955033 2.476636 42 H 2.493279 7.494573 8.824229 10.686367 8.984117 43 H 3.217757 6.968587 8.505001 10.576795 9.577328 41 42 43 41 H 0.000000 42 H 6.644805 0.000000 43 H 7.206139 1.776938 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3250740 0.0642716 0.0618939 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.0503584958 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.0162364718 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ 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-94797.chk" B after Tr= -0.000846 0.000633 -0.000423 Rot= 1.000000 -0.000015 0.000004 0.000034 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36519363. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 2288. Iteration 1 A*A^-1 deviation from orthogonality is 2.05D-15 for 3457 2683. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 2288. Iteration 1 A^-1*A deviation from orthogonality is 2.60D-15 for 2499 1753. Error on total polarization charges = 0.00838 SCF Done: E(RwB97XD) = -1754.31092680 A.U. after 7 cycles NFock= 7 Conv=0.10D-07 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000017842 0.000025922 -0.000005446 2 9 0.000010467 0.000011240 0.000001653 3 9 0.000011973 0.000014687 -0.000013604 4 8 -0.000010622 0.000059225 0.000068491 5 1 0.000019683 -0.000010653 -0.000055349 6 7 -0.000008489 -0.000038264 0.000076900 7 7 -0.000001746 -0.000010345 -0.000014083 8 7 0.000026255 -0.000005956 0.000052122 9 7 0.000006764 -0.000018448 -0.000007466 10 7 0.000003411 -0.000014102 -0.000019234 11 6 -0.000000027 0.000026548 -0.000050408 12 6 -0.000009260 0.000036062 -0.000048867 13 6 -0.000006539 0.000005574 -0.000002945 14 6 -0.000001342 -0.000064915 -0.000003162 15 6 -0.000011628 0.000036325 -0.000022256 16 6 0.000003360 -0.000038596 -0.000001965 17 6 -0.000010710 0.000015743 0.000011968 18 6 0.000015705 -0.000029375 -0.000012599 19 6 -0.000016125 0.000016141 0.000024509 20 6 -0.000011925 -0.000021305 0.000004007 21 6 -0.000008494 0.000009771 -0.000006032 22 6 0.000001101 -0.000008917 0.000004371 23 6 -0.000010557 -0.000003417 0.000009746 24 6 0.000000379 0.000006512 -0.000002674 25 6 0.000001375 -0.000017132 0.000002831 26 6 -0.000004794 0.000019046 0.000016030 27 6 0.000013502 -0.000010019 -0.000037391 28 6 -0.000005128 0.000014237 0.000019671 29 6 -0.000000906 -0.000037871 -0.000018019 30 6 -0.000001566 0.000022458 0.000008155 31 6 -0.000006133 0.000015592 0.000018195 32 1 0.000001175 -0.000004395 -0.000004387 33 1 0.000004380 0.000008279 -0.000007045 34 1 -0.000001000 -0.000001340 0.000000203 35 1 -0.000011466 0.000003895 -0.000009158 36 1 -0.000001897 0.000006051 0.000009429 37 1 -0.000003297 -0.000003997 0.000008073 38 1 0.000002466 -0.000011239 -0.000005350 39 1 -0.000003195 -0.000002446 0.000009567 40 1 -0.000002672 0.000009016 0.000005161 41 1 0.000001370 -0.000002741 -0.000003882 42 1 0.000002795 0.000001130 -0.000001696 43 1 0.000005515 -0.000007980 0.000001933 ------------------------------------------------------------------- Cartesian Forces: Max 0.000076900 RMS 0.000020097 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000058960 RMS 0.000010169 Search for a local minimum. Step number 14 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 DE= -1.19D-07 DEPred=-1.20D-07 R= 9.96D-01 Trust test= 9.96D-01 RLast= 3.88D-03 DXMaxT set to 1.80D-01 ITU= 0 0 0 1 1 1 1 1 1 1 1 -1 1 0 Eigenvalues --- 0.00163 0.00435 0.01058 0.01089 0.01133 Eigenvalues --- 0.01328 0.01453 0.01531 0.01647 0.01788 Eigenvalues --- 0.01823 0.01849 0.01878 0.02043 0.02080 Eigenvalues --- 0.02099 0.02135 0.02158 0.02161 0.02183 Eigenvalues --- 0.02187 0.02197 0.02214 0.02215 0.02217 Eigenvalues --- 0.02360 0.02383 0.02424 0.02477 0.02491 Eigenvalues --- 0.02525 0.02641 0.02793 0.02916 0.03556 Eigenvalues --- 0.04319 0.04586 0.05114 0.05700 0.06606 Eigenvalues --- 0.07174 0.08716 0.09187 0.10925 0.12141 Eigenvalues --- 0.12947 0.15785 0.15862 0.15984 0.16000 Eigenvalues --- 0.16001 0.16001 0.16007 0.16035 0.16086 Eigenvalues --- 0.16882 0.17673 0.17899 0.20404 0.20869 Eigenvalues --- 0.22024 0.22684 0.22978 0.23036 0.23470 Eigenvalues --- 0.23973 0.24123 0.24329 0.24606 0.24792 Eigenvalues --- 0.24964 0.25002 0.25334 0.25764 0.26475 Eigenvalues --- 0.27937 0.30038 0.30411 0.31238 0.32289 Eigenvalues --- 0.33061 0.33500 0.34059 0.34513 0.34981 Eigenvalues --- 0.35022 0.35089 0.35192 0.35304 0.35344 Eigenvalues --- 0.35396 0.35430 0.35577 0.35674 0.35744 Eigenvalues --- 0.35947 0.35967 0.36679 0.37473 0.40370 Eigenvalues --- 0.41948 0.42547 0.44685 0.45848 0.46382 Eigenvalues --- 0.46726 0.47817 0.48035 0.48559 0.49451 Eigenvalues --- 0.50269 0.51179 0.52015 0.52794 0.54288 Eigenvalues --- 0.55340 0.56475 0.57443 0.59039 0.61304 Eigenvalues --- 0.63540 0.66569 1.28644 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 14 13 12 11 10 9 8 7 6 5 RFO step: Lambda=-1.33742971D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.02600 0.27613 -0.17172 -0.25452 0.00891 RFO-DIIS coefs: 0.12715 -0.00103 -0.02274 -0.00067 0.01249 Iteration 1 RMS(Cart)= 0.00047819 RMS(Int)= 0.00000014 Iteration 2 RMS(Cart)= 0.00000011 RMS(Int)= 0.00000013 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29314 -0.00002 -0.00005 -0.00001 -0.00007 3.29307 R2 3.24013 0.00001 -0.00001 0.00004 0.00003 3.24016 R3 2.53680 -0.00001 0.00014 -0.00010 0.00004 2.53684 R4 2.55214 0.00002 -0.00013 0.00010 -0.00003 2.55212 R5 1.84785 0.00006 -0.00001 0.00009 0.00008 1.84793 R6 2.60096 -0.00005 -0.00006 -0.00003 -0.00009 2.60087 R7 2.56007 -0.00004 0.00000 -0.00007 -0.00006 2.56000 R8 2.49919 -0.00003 0.00006 -0.00007 -0.00001 2.49918 R9 2.55987 0.00004 -0.00008 0.00009 0.00001 2.55988 R10 2.49644 0.00001 0.00001 0.00002 0.00003 2.49648 R11 2.53344 0.00003 -0.00006 0.00008 0.00002 2.53346 R12 2.74561 -0.00000 0.00002 -0.00002 0.00000 2.74561 R13 2.45942 -0.00001 0.00002 -0.00002 -0.00000 2.45942 R14 2.60208 -0.00000 -0.00004 0.00000 -0.00004 2.60204 R15 2.19171 -0.00002 -0.00001 -0.00001 -0.00001 2.19169 R16 2.04127 0.00001 0.00000 0.00001 0.00001 2.04128 R17 2.04007 0.00001 0.00000 0.00000 0.00001 2.04008 R18 2.86812 0.00001 -0.00008 0.00006 -0.00002 2.86810 R19 2.05300 -0.00000 0.00001 0.00000 0.00001 2.05301 R20 2.06545 0.00001 0.00003 0.00001 0.00003 2.06548 R21 2.96786 0.00002 0.00023 -0.00002 0.00021 2.96807 R22 2.77709 0.00000 0.00000 -0.00001 -0.00000 2.77709 R23 2.79648 0.00001 0.00001 0.00000 0.00001 2.79649 R24 2.77810 0.00000 0.00001 -0.00003 -0.00003 2.77807 R25 2.99325 0.00001 -0.00012 0.00009 -0.00003 2.99322 R26 2.54428 0.00001 -0.00003 0.00004 0.00000 2.54429 R27 2.04476 0.00000 0.00000 -0.00001 -0.00000 2.04476 R28 2.73867 -0.00002 -0.00004 -0.00002 -0.00006 2.73861 R29 2.55128 -0.00001 0.00003 -0.00001 0.00001 2.55129 R30 2.05685 0.00001 -0.00001 0.00002 0.00001 2.05686 R31 2.52410 0.00001 0.00008 -0.00003 0.00005 2.52415 R32 2.79145 -0.00000 -0.00002 0.00001 -0.00000 2.79144 R33 2.05061 0.00001 0.00002 0.00000 0.00002 2.05063 R34 2.58392 -0.00000 0.00000 0.00001 0.00001 2.58393 R35 2.04103 0.00001 0.00001 0.00000 0.00001 2.04104 R36 2.78905 -0.00001 0.00001 -0.00001 0.00000 2.78905 R37 2.64644 -0.00001 -0.00001 -0.00000 -0.00001 2.64643 R38 2.64538 0.00001 -0.00006 0.00004 -0.00002 2.64537 R39 2.61826 -0.00002 0.00003 -0.00003 -0.00001 2.61825 R40 2.04911 0.00001 0.00001 0.00001 0.00002 2.04913 R41 2.64490 0.00001 -0.00003 0.00003 -0.00001 2.64490 R42 2.04837 0.00001 0.00000 0.00001 0.00002 2.04839 R43 2.64376 -0.00000 -0.00003 0.00001 -0.00002 2.64375 R44 2.71261 0.00000 0.00005 -0.00003 0.00002 2.71263 R45 2.61930 -0.00001 0.00005 -0.00004 0.00001 2.61931 R46 2.04857 0.00001 -0.00001 0.00002 0.00002 2.04859 R47 2.04721 0.00000 0.00002 -0.00001 0.00001 2.04722 A1 1.55378 0.00001 -0.00001 0.00000 -0.00001 1.55377 A2 1.86575 -0.00001 0.00007 -0.00005 0.00002 1.86577 A3 1.79384 0.00005 -0.00014 0.00017 0.00004 1.79387 A4 1.79331 0.00001 -0.00012 0.00014 0.00002 1.79332 A5 1.90980 -0.00002 0.00009 -0.00012 -0.00003 1.90977 A6 2.09560 0.00002 -0.00001 0.00003 0.00002 2.09563 A7 2.27756 0.00000 -0.00009 0.00009 -0.00000 2.27755 A8 1.94986 0.00001 -0.00001 0.00001 0.00001 1.94987 A9 2.00099 -0.00002 0.00014 -0.00016 -0.00002 2.00097 A10 2.15839 0.00001 -0.00010 0.00010 -0.00000 2.15839 A11 2.12380 0.00001 -0.00004 0.00006 0.00003 2.12383 A12 1.92681 -0.00001 0.00002 -0.00003 -0.00000 1.92681 A13 2.21234 -0.00000 -0.00008 0.00001 -0.00006 2.21227 A14 2.14403 0.00002 0.00005 0.00001 0.00007 2.14410 A15 1.92576 0.00001 0.00006 -0.00002 0.00004 1.92580 A16 1.88880 -0.00001 -0.00004 0.00003 -0.00002 1.88878 A17 1.90505 -0.00000 -0.00006 0.00002 -0.00004 1.90501 A18 1.96046 -0.00000 -0.00002 0.00000 -0.00002 1.96044 A19 1.87661 0.00000 0.00008 -0.00004 0.00004 1.87665 A20 1.90662 0.00000 -0.00003 0.00002 -0.00001 1.90661 A21 1.97498 0.00000 0.00010 -0.00005 0.00005 1.97503 A22 2.00804 -0.00001 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0.01583 0.00000 0.00052 -0.00008 0.00044 0.01626 D20 -0.84090 -0.00000 -0.00005 -0.00018 -0.00023 -0.84114 D21 -2.99231 -0.00000 -0.00003 -0.00019 -0.00022 -2.99253 D22 1.21762 0.00000 0.00006 -0.00024 -0.00018 1.21744 D23 2.27501 -0.00001 -0.00060 -0.00014 -0.00073 2.27427 D24 0.12360 -0.00001 -0.00058 -0.00014 -0.00072 0.12288 D25 -1.94965 -0.00000 -0.00049 -0.00019 -0.00068 -1.95033 D26 -0.00419 -0.00000 0.00000 -0.00006 -0.00005 -0.00424 D27 -3.13151 -0.00000 -0.00005 -0.00003 -0.00008 -3.13159 D28 -0.00260 -0.00000 0.00003 -0.00004 -0.00001 -0.00261 D29 -3.13483 -0.00000 0.00005 -0.00004 0.00001 -3.13482 D30 1.17199 0.00000 -0.00022 0.00006 -0.00016 1.17183 D31 -1.32263 0.00000 -0.00032 0.00016 -0.00016 -1.32279 D32 -2.62796 0.00000 -0.00018 0.00010 -0.00009 -2.62805 D33 -3.00208 0.00000 -0.00024 0.00008 -0.00016 -3.00224 D34 0.78649 0.00000 -0.00034 0.00018 -0.00017 0.78632 D35 -0.51884 0.00000 -0.00021 0.00011 -0.00010 -0.51894 D36 -0.90394 0.00000 -0.00023 0.00008 -0.00016 -0.90410 D37 2.88463 0.00000 -0.00033 0.00017 -0.00016 2.88447 D38 1.57930 0.00000 -0.00020 0.00011 -0.00009 1.57921 D39 -0.03422 0.00000 -0.00033 0.00017 -0.00017 -0.03439 D40 -2.58393 -0.00001 -0.00017 0.00002 -0.00016 -2.58408 D41 2.44909 0.00000 -0.00020 0.00006 -0.00014 2.44896 D42 -0.10062 -0.00000 -0.00004 -0.00009 -0.00013 -0.10074 D43 0.07803 0.00001 0.00016 0.00005 0.00021 0.07824 D44 2.67187 0.00000 0.00004 0.00002 0.00006 2.67194 D45 -2.39413 0.00001 0.00007 0.00005 0.00012 -2.39401 D46 0.19971 0.00000 -0.00005 0.00002 -0.00003 0.19968 D47 -2.89630 -0.00001 0.00016 -0.00009 0.00007 -2.89623 D48 0.26229 -0.00001 0.00001 -0.00001 0.00000 0.26229 D49 -0.27503 0.00000 0.00003 0.00004 0.00007 -0.27496 D50 2.88355 0.00000 -0.00012 0.00013 0.00001 2.88356 D51 2.28122 0.00000 0.00017 -0.00005 0.00012 2.28135 D52 -0.84338 0.00000 0.00002 0.00004 0.00006 -0.84332 D53 0.05904 0.00000 -0.00024 0.00011 -0.00013 0.05890 D54 3.08794 0.00000 -0.00013 0.00014 0.00001 3.08795 D55 -2.51398 0.00000 -0.00007 -0.00002 -0.00009 -2.51407 D56 0.51492 0.00000 0.00004 0.00001 0.00006 0.51497 D57 1.21982 0.00000 -0.00027 0.00009 -0.00019 1.21963 D58 -2.03446 0.00000 -0.00017 0.00012 -0.00005 -2.03451 D59 -0.22406 -0.00001 -0.00026 0.00006 -0.00020 -0.22427 D60 -2.56559 -0.00000 -0.00019 0.00005 -0.00014 -2.56574 D61 2.28298 -0.00001 -0.00009 -0.00002 -0.00011 2.28287 D62 -0.05855 -0.00000 -0.00003 -0.00002 -0.00005 -0.05860 D63 3.13215 -0.00000 0.00001 -0.00002 -0.00001 3.13214 D64 -0.20396 0.00000 0.00005 -0.00003 0.00002 -0.20394 D65 -0.02663 -0.00000 0.00016 -0.00011 0.00006 -0.02657 D66 2.92044 -0.00000 0.00020 -0.00012 0.00009 2.92053 D67 -2.83741 0.00000 -0.00019 -0.00001 -0.00020 -2.83761 D68 0.48508 -0.00000 -0.00008 -0.00017 -0.00025 0.48483 D69 0.49499 -0.00000 -0.00022 -0.00001 -0.00023 0.49476 D70 -2.46571 -0.00001 -0.00011 -0.00017 -0.00028 -2.46599 D71 -0.26046 0.00001 0.00032 0.00006 0.00037 -0.26008 D72 2.68807 0.00001 0.00021 0.00022 0.00044 2.68851 D73 2.77087 -0.00001 -0.00011 -0.00002 -0.00013 2.77075 D74 -0.25443 -0.00001 -0.00022 -0.00006 -0.00028 -0.25470 D75 -0.06694 -0.00000 -0.00032 -0.00015 -0.00047 -0.06742 D76 3.05859 -0.00000 -0.00026 -0.00018 -0.00045 3.05814 D77 1.26515 -0.00000 -0.00010 -0.00020 -0.00030 1.26485 D78 -1.89250 -0.00001 -0.00005 -0.00023 -0.00027 -1.89277 D79 -2.68270 -0.00000 -0.00020 -0.00016 -0.00035 -2.68305 D80 0.44284 -0.00000 -0.00014 -0.00019 -0.00033 0.44251 D81 0.00814 0.00000 -0.00004 0.00011 0.00007 0.00822 D82 3.13955 0.00000 -0.00006 0.00011 0.00005 3.13960 D83 -3.12129 -0.00000 -0.00007 0.00006 -0.00001 -3.12130 D84 0.01011 0.00000 -0.00009 0.00006 -0.00004 0.01008 D85 -2.95262 -0.00000 -0.00000 -0.00006 -0.00006 -2.95268 D86 0.18940 -0.00000 0.00001 -0.00006 -0.00005 0.18934 D87 0.19959 -0.00000 0.00002 -0.00006 -0.00004 0.19955 D88 -2.94158 -0.00000 0.00003 -0.00006 -0.00003 -2.94161 D89 -3.13231 0.00000 -0.00000 0.00001 0.00001 -3.13230 D90 0.02181 0.00000 -0.00002 0.00003 0.00002 0.02183 D91 0.00887 -0.00000 -0.00001 0.00001 -0.00000 0.00887 D92 -3.12020 0.00000 -0.00003 0.00004 0.00001 -3.12019 D93 3.13428 -0.00000 -0.00000 -0.00001 -0.00001 3.13427 D94 -0.00628 -0.00000 0.00001 -0.00003 -0.00002 -0.00630 D95 -0.00690 -0.00000 0.00001 -0.00001 -0.00000 -0.00690 D96 3.13572 -0.00000 0.00002 -0.00004 -0.00001 3.13571 D97 -0.00480 0.00000 0.00001 0.00000 0.00001 -0.00479 D98 -3.14009 0.00000 -0.00000 0.00001 0.00000 -3.14009 D99 3.12447 0.00000 0.00002 -0.00002 -0.00000 3.12447 D100 -0.01082 -0.00000 0.00001 -0.00002 -0.00001 -0.01083 D101 -0.00134 -0.00000 0.00001 -0.00001 -0.00001 -0.00135 D102 -3.13951 -0.00000 0.00001 -0.00002 -0.00001 -3.13952 D103 3.13397 -0.00000 0.00001 -0.00002 -0.00001 3.13397 D104 -0.00420 -0.00000 0.00002 -0.00003 -0.00001 -0.00420 D105 0.00328 0.00000 -0.00001 0.00001 0.00000 0.00328 D106 -3.14003 0.00000 -0.00001 0.00001 0.00000 -3.14002 D107 3.14144 0.00000 -0.00002 0.00002 0.00000 3.14145 D108 -0.00186 0.00000 -0.00002 0.00002 0.00000 -0.00186 D109 0.00090 -0.00000 0.00000 0.00000 0.00000 0.00091 D110 3.14145 0.00000 -0.00001 0.00002 0.00001 3.14147 D111 -3.13898 0.00000 0.00000 0.00000 0.00000 -3.13897 D112 0.00157 0.00000 -0.00001 0.00002 0.00001 0.00159 Item Value Threshold Converged? Maximum Force 0.000059 0.000002 NO RMS Force 0.000010 0.000001 NO Maximum Displacement 0.002134 0.000006 NO RMS Displacement 0.000478 0.000004 NO Predicted change in Energy=-5.635965D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.701047 5.254507 7.297830 2 9 0 -1.098604 8.022239 3.892408 3 9 0 3.916796 9.707835 4.005942 4 8 0 3.114571 5.638910 4.847991 5 1 0 3.292272 5.419699 3.911709 6 7 0 5.245603 7.458281 0.931501 7 7 0 4.377588 6.034480 2.445590 8 7 0 4.969809 7.081825 3.067975 9 7 0 2.058009 7.509595 8.469736 10 7 0 -0.510485 9.398696 15.388850 11 6 0 4.566915 6.309848 1.167475 12 6 0 5.476275 7.917479 2.150089 13 6 0 4.955339 7.169837 4.518152 14 6 0 3.553579 6.928007 5.047393 15 6 0 2.441999 8.032728 4.943102 16 6 0 1.081452 7.561316 4.601636 17 6 0 0.136133 8.438659 4.215145 18 6 0 0.377106 9.858291 4.378830 19 6 0 1.665816 10.258904 4.340530 20 6 0 2.681168 9.398580 4.454819 21 6 0 3.102144 7.550455 6.299752 22 6 0 2.321652 6.881658 7.360679 23 6 0 1.046164 5.474936 8.867053 24 6 0 1.334734 6.725035 9.339965 25 6 0 0.939521 7.282673 10.648068 26 6 0 0.404293 6.470616 11.655685 27 6 0 0.027481 7.009872 12.875062 28 6 0 0.188282 8.380901 13.106051 29 6 0 0.728553 9.201716 12.110260 30 6 0 1.099825 8.651513 10.893443 31 6 0 -0.198205 8.943992 14.368631 32 1 0 4.202530 5.658381 0.386674 33 1 0 5.991017 8.830197 2.409794 34 1 0 0.851038 6.507097 4.681261 35 1 0 -0.452902 10.489596 4.690688 36 1 0 3.742817 8.325426 6.707793 37 1 0 0.484022 4.684382 9.342007 38 1 0 0.288337 5.404074 11.498004 39 1 0 -0.384704 6.374093 13.650211 40 1 0 0.853701 10.263169 12.291514 41 1 0 1.518779 9.280780 10.117468 42 1 0 5.341637 8.144423 4.803165 43 1 0 5.601891 6.391293 4.931067 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.205313 0.000000 3 F 5.964747 5.292293 0.000000 4 O 2.854388 4.933989 4.231875 0.000000 5 H 3.745010 5.104251 4.334400 0.977882 0.000000 6 N 7.612532 7.023815 4.034651 4.815631 4.105235 7 N 5.596111 6.002761 4.017532 2.742848 1.924934 8 N 5.649386 6.195942 2.980696 2.948282 2.507724 9 N 2.566362 5.583811 5.311573 4.211037 5.163980 10 N 9.355736 11.593476 12.217487 11.763790 12.728635 11 C 6.848956 6.515800 4.475027 4.013185 3.154029 12 C 6.916864 6.802624 3.013559 4.248317 3.756605 13 C 4.688872 6.145598 2.789689 2.416807 2.489286 14 C 3.361092 4.916721 2.990651 1.376321 1.906057 15 C 3.716486 3.693229 2.420595 2.488325 2.935073 16 C 3.602045 2.338397 3.605769 2.808898 3.154401 17 C 4.700077 1.342438 3.993493 4.136446 4.378060 18 C 5.609653 2.405288 3.562456 5.051437 5.330806 19 C 5.812990 3.584061 2.341482 4.868342 5.123197 20 C 5.120224 4.061686 1.350521 3.804937 4.062008 21 C 2.868904 4.864583 3.252616 2.400369 3.206091 22 C 1.742619 5.002797 4.667550 2.913202 3.869731 23 C 1.714620 5.986308 7.056087 4.523059 5.440909 24 C 2.543021 6.105714 6.634452 4.952305 5.916234 25 C 3.989671 7.095058 7.672250 6.408876 7.374594 26 C 4.706527 8.058207 9.018639 7.374419 8.331508 27 C 6.081747 9.109392 10.053212 8.708820 9.671050 28 C 6.767440 9.309991 9.923435 9.180264 10.145906 29 C 6.299658 8.500750 8.723590 8.433696 9.385763 30 C 4.982926 7.365022 7.515904 7.048579 7.999753 31 C 8.198518 10.555169 11.175957 10.608518 11.573733 32 H 7.361019 6.780857 5.438641 4.592100 3.648481 33 H 7.421745 7.287912 2.760495 4.939945 4.601137 34 H 3.022901 2.592113 4.483264 2.430047 2.781055 35 H 6.232402 2.672458 4.491580 6.023352 6.351141 36 H 3.734637 5.608714 3.039954 3.327300 4.057625 37 H 2.446395 6.583625 8.092750 5.294062 6.157523 38 H 4.433913 8.162320 9.371183 7.229483 8.159396 39 H 6.779128 9.921731 11.073783 9.500764 10.453203 40 H 7.123312 8.909446 8.851082 9.049936 9.981330 41 H 4.918786 6.869205 6.579028 6.601300 7.520948 42 H 5.275307 6.505467 2.260529 3.352525 3.524019 43 H 4.702173 6.973911 3.833387 2.599950 2.705074 6 7 8 9 10 6 N 0.000000 7 N 2.252360 0.000000 8 N 2.186848 1.354629 0.000000 9 N 8.184643 6.621688 6.151471 0.000000 10 N 15.681604 14.238652 13.682305 7.618399 0.000000 11 C 1.354696 1.321079 2.090496 7.813900 15.413257 12 C 1.322509 2.200027 1.340650 7.196447 14.604797 13 C 3.609919 2.432765 1.452917 4.911719 12.369929 14 C 4.481596 2.871717 2.438742 3.779869 11.382735 15 C 4.927791 3.738591 3.287877 3.585842 10.940598 16 C 5.551636 4.224248 4.207297 3.989804 11.057767 17 C 6.152247 5.186650 5.149895 4.760075 11.233498 18 C 6.430116 5.861980 5.524494 5.007726 11.055297 19 C 5.681535 5.365655 4.757058 4.976230 11.293433 20 C 4.770205 4.269896 3.539572 4.480642 11.390333 21 C 5.781092 4.333532 3.761937 2.408468 9.953833 22 C 7.086347 5.394690 5.047782 1.301469 8.877388 23 C 9.194669 7.255802 7.183758 2.306844 7.768712 24 C 9.302409 7.567578 7.258025 1.376939 6.866026 25 C 10.629433 8.981032 8.587279 2.459194 5.390277 26 C 11.807705 10.040077 9.745064 3.736914 4.831872 27 C 13.041415 11.342341 10.982292 4.876439 3.509276 28 C 13.215423 11.691938 11.194354 5.074492 2.595256 29 C 12.182280 10.805216 10.210049 4.228964 3.510437 30 C 10.855945 9.431798 8.870098 2.845425 4.833226 31 C 14.573909 13.098170 12.565065 6.476492 1.159794 32 H 2.150460 2.100293 3.131179 8.565154 16.163779 33 H 2.150149 3.228074 2.129054 7.344075 14.527513 34 H 5.854712 4.202159 4.460636 4.100528 11.174415 35 H 7.469492 6.944217 6.606958 5.428285 10.753792 36 H 6.031239 4.880342 4.037366 2.570720 9.726420 37 H 10.055037 8.033877 8.076725 3.349644 7.731631 38 H 11.850959 9.953169 9.787564 4.090887 5.633277 39 H 13.951395 12.179421 11.880884 5.838967 3.490975 40 H 12.498243 11.280151 10.589474 4.861945 3.493109 41 H 10.079320 8.807324 8.151096 2.478484 5.649716 42 H 3.933166 3.307478 2.068394 4.962758 12.160480 43 H 4.154748 2.793534 2.085060 5.131460 12.480819 11 12 13 14 15 11 C 0.000000 12 C 2.092115 0.000000 13 C 3.481019 2.537334 0.000000 14 C 4.057430 3.615271 1.517732 0.000000 15 C 4.662504 4.125656 2.691104 1.570635 0.000000 16 C 5.050553 5.044939 3.894512 2.590597 1.479836 17 C 5.783767 5.749192 4.992642 3.828008 2.451881 18 C 6.360720 5.893689 5.311066 4.373046 2.813338 19 C 5.837782 4.979950 4.516066 3.893351 2.433396 20 C 4.889064 3.913830 3.184834 2.686258 1.470094 21 C 5.479501 4.794884 2.598712 1.469571 1.583943 22 C 6.612409 6.178577 3.885784 2.621275 2.680322 23 C 8.507425 8.408895 6.088291 4.794616 4.887540 24 C 8.798237 8.382638 6.046199 4.836388 4.718952 25 C 10.197354 9.654054 7.329079 6.190852 5.946987 26 C 11.285204 10.870822 8.493840 7.334626 7.186878 27 C 12.576331 12.063919 9.702954 8.585596 8.354168 28 C 12.883761 12.174183 9.896642 8.853140 8.475506 29 C 11.951589 11.108336 8.923809 7.939434 7.461272 30 C 10.587661 9.805017 7.596360 6.570211 6.131140 31 C 14.279902 13.510967 11.257823 10.248198 9.830650 32 H 1.080201 3.136173 4.463219 4.873950 5.431208 33 H 3.150172 1.079564 2.876560 4.064033 4.432734 34 H 5.117943 5.457914 4.160663 2.759519 2.219745 35 H 7.421718 6.944463 6.348200 5.372527 3.805308 36 H 5.952883 4.893257 2.756832 2.178421 2.211771 37 H 9.280901 9.332694 7.031340 5.735829 5.864764 38 H 11.218132 10.982505 8.580044 7.388813 7.383415 39 H 13.429124 12.999459 10.608666 9.477625 9.303498 40 H 12.375821 11.389422 9.317580 8.419616 7.841984 41 H 9.910598 8.999972 6.900606 5.948244 5.402225 42 H 4.145371 2.666166 1.086405 2.176342 2.905160 43 H 3.904156 3.174722 1.093005 2.120654 3.560810 16 17 18 19 20 16 C 0.000000 17 C 1.346379 0.000000 18 C 2.412850 1.449212 0.000000 19 C 2.772479 2.380954 1.350086 0.000000 20 C 2.440529 2.730584 2.350704 1.335724 0.000000 21 C 2.639490 3.732521 4.054859 3.638308 2.645102 22 C 3.100379 4.134626 4.640370 4.577905 3.861110 23 C 4.748475 5.590355 6.309168 6.615114 6.126666 24 C 4.818224 5.535064 5.945352 6.131248 5.729344 25 C 6.054512 6.585152 6.800990 7.012167 6.772498 26 C 7.169922 7.701087 8.026812 8.333911 8.099976 27 C 8.358500 8.777665 8.967814 9.277855 9.145954 28 C 8.590375 8.891247 8.853402 9.085393 9.060573 29 C 7.693821 7.953996 7.767214 7.897140 7.902989 30 C 6.385585 6.750827 6.664744 6.770873 6.671928 31 C 9.947035 10.171550 10.048037 10.284278 10.333495 32 H 5.579264 6.238807 6.943373 6.575158 5.731791 33 H 5.524315 6.139402 6.037390 4.947354 3.931958 34 H 1.082039 2.111702 3.398026 3.854350 3.429479 35 H 3.307113 2.186194 1.088445 2.159814 3.326912 36 H 3.478882 4.385691 4.370556 3.695431 2.711946 37 H 5.577166 6.363987 7.170348 7.581998 7.136926 38 H 7.269292 7.891255 8.398247 8.757640 8.443232 39 H 9.243150 9.672341 9.933705 10.294006 10.153932 40 H 8.153900 8.310925 7.937357 7.992352 8.093265 41 H 5.794153 6.120318 5.879532 5.861003 5.781922 42 H 4.304625 5.246867 5.269153 4.265761 2.961816 43 H 4.681009 5.880371 6.294714 5.549760 4.219149 21 22 23 24 25 21 C 0.000000 22 C 1.477167 0.000000 23 C 3.889199 2.423819 0.000000 24 C 3.612195 2.217231 1.367357 0.000000 25 C 4.863794 3.588597 2.539941 1.475902 0.000000 26 C 6.093478 4.721473 3.029826 2.508587 1.400428 27 C 7.278769 5.973950 4.411109 3.779808 2.421929 28 C 7.450231 6.309382 5.210538 4.270790 2.795022 29 C 6.490193 5.520793 4.950572 3.765095 2.421826 30 C 5.130653 4.135900 3.768259 2.485919 1.399867 31 C 8.828423 7.727503 6.621946 5.706238 4.230484 32 H 6.305179 7.326039 9.050587 9.461682 10.889525 33 H 5.011497 6.463150 8.798042 8.610456 9.786807 34 H 2.962361 3.079331 4.315587 4.688815 6.017651 35 H 4.885282 5.276762 6.695972 6.243664 6.907500 36 H 1.085145 2.128482 4.478799 3.910045 4.946875 37 H 4.931962 3.482896 1.080074 2.210877 2.943534 38 H 6.288583 4.840979 2.738836 2.738067 2.162306 39 H 8.220170 6.865872 5.072915 4.653799 3.404696 40 H 6.950937 6.156511 5.889919 4.632648 3.404649 41 H 4.480628 3.741695 4.033777 2.677726 2.146976 42 H 2.758242 4.154005 6.487868 6.217113 7.367776 43 H 3.076636 4.111379 6.089856 6.144786 7.430771 26 27 28 29 30 26 C 0.000000 27 C 1.385519 0.000000 28 C 2.408197 1.399619 0.000000 29 C 2.787596 2.424995 1.399010 0.000000 30 C 2.412694 2.787781 2.408273 1.386078 0.000000 31 C 3.720305 2.454079 1.435462 2.454698 3.721204 32 H 11.919604 13.236971 13.612820 12.730523 11.356839 33 H 11.057379 12.181920 12.177172 11.042219 9.794283 34 H 6.988813 8.250418 8.656066 7.903544 6.576596 35 H 8.086913 8.906358 8.699198 7.622632 6.653095 36 H 6.250417 7.319127 7.319529 6.248226 4.960988 37 H 2.924055 4.254270 5.283914 5.303709 4.303986 38 H 1.084353 2.131413 3.384867 3.871786 3.401451 39 H 2.147083 1.083959 2.156780 3.406793 3.871724 40 H 3.871654 3.406920 2.156197 1.084065 2.147700 41 H 3.391934 3.871087 3.392880 2.145211 1.083345 42 H 8.610229 9.730518 9.775015 8.705863 7.439193 43 H 8.499518 9.724389 10.004802 9.120785 7.805582 31 32 33 34 35 31 C 0.000000 32 H 15.021878 0.000000 33 H 13.466002 4.165587 0.000000 34 H 10.044128 5.513283 6.080768 0.000000 35 H 9.803894 7.971086 7.034215 4.190542 0.000000 36 H 8.637287 6.876118 4.876678 3.971843 5.133849 37 H 6.623946 9.745458 9.776009 5.017922 7.497539 38 H 4.583475 11.783345 11.262967 6.928295 8.529449 39 H 2.674937 14.052629 13.154058 9.054657 9.859770 40 H 2.676033 13.196360 11.229150 8.486697 7.715635 41 H 4.597157 10.724395 8.922566 6.139344 5.899042 42 H 11.082748 5.194551 2.572976 4.781336 6.252133 43 H 11.367717 4.811121 3.529375 4.758825 7.315353 36 37 38 39 40 36 H 0.000000 37 H 5.551218 0.000000 38 H 6.588919 2.281353 0.000000 39 H 8.309110 4.708549 2.454775 0.000000 40 H 6.578737 6.321322 4.955814 4.301699 0.000000 41 H 4.181499 4.774823 4.295197 4.955033 2.476669 42 H 2.493310 7.494624 8.824184 10.686219 8.983653 43 H 3.217729 6.968681 8.504888 10.576535 9.576685 41 42 43 41 H 0.000000 42 H 6.644348 0.000000 43 H 7.205532 1.776951 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3250386 0.0642700 0.0618941 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.0265857841 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2862.9924644792 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ 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-94797.chk" B after Tr= -0.000416 0.000249 -0.000157 Rot= 1.000000 -0.000006 -0.000001 0.000012 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36519363. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 29. Iteration 1 A*A^-1 deviation from orthogonality is 2.09D-15 for 3314 2666. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 29. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2637 621. Error on total polarization charges = 0.00838 SCF Done: E(RwB97XD) = -1754.31092686 A.U. after 7 cycles NFock= 7 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 0.000004713 0.000020865 0.000001101 2 9 0.000019476 0.000012570 0.000001628 3 9 0.000022587 0.000009284 -0.000014470 4 8 -0.000007851 0.000030335 0.000024363 5 1 0.000012369 -0.000005926 -0.000023004 6 7 -0.000011688 -0.000009462 0.000061891 7 7 -0.000006356 -0.000018200 -0.000012583 8 7 0.000004780 0.000011738 0.000034575 9 7 0.000008747 -0.000007551 -0.000012048 10 7 -0.000002298 -0.000006215 -0.000006748 11 6 0.000002350 0.000003322 -0.000026998 12 6 0.000012248 0.000030337 -0.000046517 13 6 0.000011531 0.000001774 -0.000004302 14 6 -0.000009780 -0.000023839 0.000009187 15 6 -0.000005204 0.000011215 -0.000029985 16 6 0.000012814 -0.000018799 0.000001930 17 6 -0.000033644 -0.000002136 0.000002193 18 6 0.000011258 -0.000013679 -0.000000518 19 6 -0.000002293 0.000010491 0.000007813 20 6 -0.000028679 -0.000020971 0.000014135 21 6 0.000005121 0.000009879 -0.000002592 22 6 0.000008223 0.000003251 -0.000001149 23 6 -0.000007242 -0.000013143 0.000010967 24 6 -0.000007261 -0.000003645 0.000000267 25 6 0.000000258 -0.000018750 0.000000466 26 6 -0.000005543 0.000004599 0.000014812 27 6 0.000006082 -0.000018139 -0.000022809 28 6 -0.000006220 0.000013823 0.000016599 29 6 0.000003798 -0.000017512 -0.000020678 30 6 -0.000000851 0.000029161 0.000012058 31 6 0.000003625 0.000001925 -0.000001517 32 1 -0.000000164 -0.000002425 0.000001765 33 1 0.000001652 0.000004014 -0.000000590 34 1 0.000000879 -0.000000691 0.000002341 35 1 -0.000009777 -0.000001621 -0.000006013 36 1 -0.000003525 0.000000698 0.000005354 37 1 -0.000000513 0.000000079 0.000007291 38 1 0.000001746 -0.000003946 -0.000002213 39 1 -0.000000850 -0.000002371 0.000002916 40 1 -0.000002107 0.000004413 0.000001746 41 1 -0.000001367 -0.000002306 0.000000830 42 1 0.000002576 -0.000001903 -0.000001780 43 1 -0.000003617 -0.000000540 0.000000287 ------------------------------------------------------------------- Cartesian Forces: Max 0.000061891 RMS 0.000013844 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000036074 RMS 0.000007196 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= -5.93D-08 DEPred=-5.64D-08 R= 1.05D+00 Trust test= 1.05D+00 RLast= 2.14D-03 DXMaxT set to 1.80D-01 ITU= 0 0 0 0 1 1 1 1 1 1 1 1 -1 1 0 Eigenvalues --- 0.00172 0.00391 0.00998 0.01088 0.01145 Eigenvalues --- 0.01244 0.01452 0.01526 0.01664 0.01788 Eigenvalues --- 0.01823 0.01857 0.01892 0.02033 0.02088 Eigenvalues --- 0.02098 0.02132 0.02158 0.02159 0.02187 Eigenvalues --- 0.02188 0.02211 0.02216 0.02217 0.02240 Eigenvalues --- 0.02340 0.02383 0.02402 0.02476 0.02496 Eigenvalues --- 0.02526 0.02638 0.02915 0.02958 0.03989 Eigenvalues --- 0.04463 0.04630 0.05160 0.05699 0.06589 Eigenvalues --- 0.07260 0.08771 0.09196 0.10741 0.12037 Eigenvalues --- 0.12990 0.15673 0.15852 0.15947 0.15994 Eigenvalues --- 0.16000 0.16001 0.16006 0.16039 0.16248 Eigenvalues --- 0.16891 0.17617 0.17867 0.20370 0.20898 Eigenvalues --- 0.21984 0.22716 0.22857 0.23178 0.23561 Eigenvalues --- 0.23863 0.24095 0.24337 0.24619 0.24837 Eigenvalues --- 0.24964 0.25002 0.25398 0.25804 0.26589 Eigenvalues --- 0.28695 0.30273 0.30418 0.31380 0.32780 Eigenvalues --- 0.33104 0.33195 0.34139 0.34625 0.34979 Eigenvalues --- 0.35026 0.35144 0.35220 0.35327 0.35343 Eigenvalues --- 0.35404 0.35433 0.35573 0.35658 0.35747 Eigenvalues --- 0.35947 0.35962 0.36395 0.38068 0.40564 Eigenvalues --- 0.41952 0.42542 0.43501 0.45801 0.46426 Eigenvalues --- 0.46825 0.47539 0.47923 0.49038 0.49442 Eigenvalues --- 0.50263 0.51081 0.51714 0.52946 0.54076 Eigenvalues --- 0.54554 0.56703 0.57159 0.58552 0.61209 Eigenvalues --- 0.63715 0.64998 1.28551 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 15 14 13 12 11 10 9 8 7 6 RFO step: Lambda=-7.28422174D-08. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. RFO-DIIS uses 3 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.90182 -0.78280 -0.11902 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00063803 RMS(Int)= 0.00000009 Iteration 2 RMS(Cart)= 0.00000016 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29307 -0.00001 -0.00007 0.00001 -0.00006 3.29302 R2 3.24016 0.00001 0.00003 0.00001 0.00003 3.24020 R3 2.53684 -0.00002 0.00005 -0.00006 -0.00001 2.53683 R4 2.55212 0.00003 -0.00003 0.00006 0.00003 2.55214 R5 1.84793 0.00003 0.00008 0.00001 0.00009 1.84802 R6 2.60087 -0.00002 -0.00010 0.00000 -0.00010 2.60078 R7 2.56000 -0.00001 -0.00006 0.00001 -0.00005 2.55995 R8 2.49918 -0.00003 -0.00000 -0.00006 -0.00006 2.49912 R9 2.55988 0.00003 0.00001 0.00003 0.00004 2.55992 R10 2.49648 -0.00000 0.00003 -0.00002 0.00002 2.49650 R11 2.53346 0.00002 0.00001 0.00004 0.00005 2.53351 R12 2.74561 -0.00001 0.00001 -0.00004 -0.00004 2.74558 R13 2.45942 -0.00001 0.00000 -0.00001 -0.00001 2.45941 R14 2.60204 0.00001 -0.00004 0.00003 -0.00001 2.60203 R15 2.19169 -0.00001 -0.00001 0.00000 -0.00001 2.19168 R16 2.04128 0.00000 0.00001 -0.00001 0.00001 2.04129 R17 2.04008 0.00000 0.00001 0.00000 0.00001 2.04009 R18 2.86810 0.00001 -0.00003 0.00002 -0.00001 2.86809 R19 2.05301 -0.00000 0.00001 -0.00001 0.00000 2.05301 R20 2.06548 -0.00000 0.00003 -0.00001 0.00002 2.06550 R21 2.96807 -0.00000 0.00023 -0.00008 0.00015 2.96822 R22 2.77709 -0.00000 -0.00000 -0.00001 -0.00002 2.77707 R23 2.79649 0.00000 0.00000 -0.00001 -0.00000 2.79648 R24 2.77807 -0.00001 -0.00003 -0.00002 -0.00005 2.77802 R25 2.99322 0.00001 -0.00004 0.00006 0.00002 2.99324 R26 2.54429 0.00001 0.00000 0.00002 0.00002 2.54431 R27 2.04476 -0.00000 -0.00000 0.00000 -0.00000 2.04475 R28 2.73861 -0.00001 -0.00007 0.00001 -0.00005 2.73856 R29 2.55129 -0.00000 0.00002 -0.00000 0.00002 2.55131 R30 2.05686 0.00000 0.00001 0.00001 0.00002 2.05688 R31 2.52415 0.00000 0.00006 -0.00002 0.00004 2.52419 R32 2.79144 0.00000 -0.00000 0.00001 0.00000 2.79144 R33 2.05063 -0.00000 0.00002 -0.00001 0.00001 2.05064 R34 2.58393 -0.00000 0.00001 -0.00001 0.00000 2.58393 R35 2.04104 0.00000 0.00001 0.00000 0.00001 2.04106 R36 2.78905 -0.00001 0.00000 -0.00001 -0.00001 2.78904 R37 2.64643 -0.00000 -0.00001 0.00000 -0.00001 2.64642 R38 2.64537 0.00002 -0.00002 0.00003 0.00001 2.64538 R39 2.61825 -0.00002 -0.00000 -0.00002 -0.00003 2.61823 R40 2.04913 0.00000 0.00002 -0.00000 0.00002 2.04915 R41 2.64490 0.00001 -0.00001 0.00002 0.00001 2.64491 R42 2.04839 0.00000 0.00002 0.00000 0.00002 2.04840 R43 2.64375 0.00000 -0.00002 0.00001 -0.00001 2.64374 R44 2.71263 -0.00001 0.00002 -0.00003 -0.00000 2.71263 R45 2.61931 -0.00002 0.00002 -0.00003 -0.00002 2.61929 R46 2.04859 0.00001 0.00001 0.00001 0.00002 2.04861 R47 2.04722 -0.00000 0.00001 -0.00001 0.00000 2.04723 A1 1.55377 0.00002 -0.00001 0.00005 0.00003 1.55380 A2 1.86577 -0.00000 0.00003 -0.00001 0.00002 1.86579 A3 1.79387 0.00004 0.00003 0.00005 0.00008 1.79395 A4 1.79332 -0.00000 0.00002 -0.00005 -0.00003 1.79330 A5 1.90977 -0.00000 -0.00003 0.00005 0.00002 1.90978 A6 2.09563 -0.00000 0.00002 -0.00008 -0.00006 2.09557 A7 2.27755 0.00001 -0.00000 0.00004 0.00003 2.27759 A8 1.94987 0.00001 0.00000 0.00002 0.00002 1.94989 A9 2.00097 -0.00001 -0.00002 0.00001 -0.00001 2.00096 A10 2.15839 0.00001 -0.00000 0.00002 0.00002 2.15841 A11 2.12383 0.00000 0.00003 -0.00004 -0.00001 2.12382 A12 1.92681 -0.00002 0.00000 -0.00006 -0.00005 1.92675 A13 2.21227 0.00001 -0.00007 0.00004 -0.00003 2.21225 A14 2.14410 0.00001 0.00007 0.00001 0.00008 2.14418 A15 1.92580 -0.00001 0.00004 -0.00010 -0.00006 1.92574 A16 1.88878 -0.00000 -0.00001 0.00001 -0.00000 1.88877 A17 1.90501 0.00001 -0.00004 0.00004 -0.00001 1.90500 A18 1.96044 0.00001 -0.00002 0.00005 0.00003 1.96047 A19 1.87665 0.00000 0.00005 -0.00002 0.00002 1.87667 A20 1.90661 -0.00000 -0.00001 0.00003 0.00002 1.90664 A21 1.97503 0.00000 0.00006 -0.00004 0.00002 1.97505 A22 2.00801 -0.00001 -0.00003 -0.00004 -0.00007 2.00795 A23 2.00666 0.00000 -0.00002 0.00006 0.00004 2.00670 A24 2.11580 0.00000 -0.00002 -0.00000 -0.00002 2.11578 A25 2.10993 -0.00000 0.00002 0.00001 0.00004 2.10996 A26 2.02855 -0.00001 -0.00011 0.00002 -0.00008 2.02847 A27 2.16567 0.00000 0.00003 -0.00001 0.00002 2.16569 A28 1.94862 0.00000 0.00004 0.00002 0.00006 1.94868 A29 2.07581 -0.00000 0.00009 -0.00005 0.00004 2.07585 A30 2.09389 -0.00000 -0.00006 0.00000 -0.00005 2.09384 A31 2.09923 -0.00001 -0.00008 0.00000 -0.00007 2.09915 A32 2.08193 0.00000 0.00006 -0.00001 0.00005 2.08198 A33 2.10191 0.00000 0.00002 0.00001 0.00002 2.10193 A34 2.10909 0.00001 -0.00004 0.00005 0.00001 2.10910 A35 2.07597 -0.00001 -0.00005 -0.00000 -0.00006 2.07591 A36 2.08192 -0.00000 0.00010 -0.00004 0.00006 2.08199 A37 2.03330 0.00001 0.00007 0.00002 0.00009 2.03339 A38 2.06432 -0.00001 -0.00000 -0.00004 -0.00004 2.06427 A39 2.16992 0.00000 -0.00005 0.00004 -0.00002 2.16990 A40 2.13181 -0.00001 -0.00008 -0.00001 -0.00009 2.13172 A41 2.06235 0.00000 0.00002 -0.00002 -0.00000 2.06235 A42 2.11713 -0.00001 -0.00005 0.00001 -0.00004 2.11709 A43 2.09806 0.00000 0.00004 0.00000 0.00004 2.09810 A44 2.19272 -0.00000 0.00001 -0.00001 0.00000 2.19273 A45 2.02814 0.00001 -0.00001 0.00001 0.00001 2.02815 A46 2.13270 -0.00000 0.00009 -0.00001 0.00008 2.13278 A47 1.92910 0.00001 -0.00006 0.00005 -0.00001 1.92909 A48 1.94467 -0.00000 -0.00006 -0.00001 -0.00007 1.94460 A49 1.99227 -0.00001 0.00002 -0.00004 -0.00002 1.99225 A50 2.19571 0.00000 0.00003 0.00001 0.00004 2.19574 A51 2.09511 0.00001 -0.00005 0.00003 -0.00002 2.09510 A52 1.93206 -0.00002 0.00000 -0.00004 -0.00004 1.93202 A53 2.10266 0.00001 -0.00003 0.00007 0.00004 2.10270 A54 2.24840 0.00000 0.00003 -0.00002 0.00000 2.24840 A55 1.99676 0.00001 -0.00001 0.00002 0.00001 1.99677 A56 2.07776 0.00000 -0.00001 0.00001 -0.00000 2.07776 A57 2.20863 -0.00001 0.00002 -0.00003 -0.00001 2.20862 A58 2.11877 -0.00001 0.00002 -0.00002 0.00000 2.11877 A59 2.08765 0.00000 -0.00001 0.00000 -0.00000 2.08764 A60 2.07677 0.00000 -0.00001 0.00002 0.00000 2.07677 A61 2.10770 -0.00000 0.00001 -0.00001 0.00000 2.10771 A62 2.10201 -0.00000 -0.00002 -0.00000 -0.00002 2.10199 A63 2.07340 0.00000 0.00001 0.00001 0.00002 2.07342 A64 2.08893 0.00000 0.00002 -0.00000 0.00002 2.08895 A65 2.09959 0.00000 0.00002 0.00000 0.00002 2.09961 A66 2.09465 -0.00000 -0.00004 0.00000 -0.00003 2.09462 A67 2.09627 -0.00000 -0.00004 0.00001 -0.00004 2.09623 A68 2.09265 0.00000 0.00002 -0.00001 0.00002 2.09267 A69 2.09426 0.00000 0.00002 0.00000 0.00002 2.09428 A70 2.08910 0.00000 0.00004 0.00000 0.00004 2.08914 A71 2.09445 -0.00000 -0.00003 -0.00001 -0.00004 2.09441 A72 2.09963 -0.00000 -0.00000 0.00000 -0.00000 2.09963 A73 2.10756 -0.00001 -0.00001 -0.00001 -0.00002 2.10754 A74 2.07912 0.00000 -0.00001 0.00000 -0.00001 2.07911 A75 2.09650 0.00000 0.00002 0.00001 0.00003 2.09654 A76 3.14136 -0.00001 -0.00004 -0.00006 -0.00010 3.14127 A77 3.14166 -0.00000 0.00005 -0.00026 -0.00021 3.14145 D1 0.00750 -0.00000 0.00006 -0.00009 -0.00004 0.00747 D2 3.13389 0.00000 0.00010 -0.00007 0.00003 3.13392 D3 -0.00852 0.00000 -0.00006 0.00010 0.00004 -0.00848 D4 3.12215 0.00000 0.00001 0.00004 0.00005 3.12220 D5 -0.85038 0.00000 0.00034 0.00012 0.00046 -0.84992 D6 1.68597 0.00000 0.00034 0.00001 0.00035 1.68632 D7 2.90888 0.00000 0.00024 0.00007 0.00031 2.90919 D8 -0.00810 0.00000 -0.00008 0.00010 0.00003 -0.00808 D9 3.13416 0.00000 0.00000 0.00002 0.00002 3.13418 D10 0.00722 -0.00000 0.00014 -0.00015 -0.00001 0.00720 D11 -3.13084 0.00000 -0.00000 0.00001 0.00001 -3.13083 D12 -0.00066 -0.00000 0.00010 -0.00008 0.00002 -0.00064 D13 3.11982 -0.00000 -0.00033 -0.00003 -0.00036 3.11946 D14 0.00554 -0.00000 -0.00001 -0.00001 -0.00003 0.00551 D15 -3.13670 0.00000 -0.00009 0.00007 -0.00002 -3.13673 D16 -0.00439 0.00000 -0.00016 0.00016 -0.00000 -0.00439 D17 3.13383 0.00000 -0.00002 0.00000 -0.00002 3.13381 D18 -3.12195 0.00000 0.00033 0.00010 0.00043 -3.12152 D19 0.01626 0.00000 0.00047 -0.00006 0.00041 0.01668 D20 -0.84114 -0.00000 -0.00027 -0.00008 -0.00035 -0.84149 D21 -2.99253 0.00000 -0.00026 -0.00009 -0.00034 -2.99287 D22 1.21744 -0.00000 -0.00022 -0.00015 -0.00037 1.21708 D23 2.27427 -0.00000 -0.00081 -0.00002 -0.00083 2.27345 D24 0.12288 -0.00000 -0.00080 -0.00002 -0.00082 0.12206 D25 -1.95033 -0.00001 -0.00076 -0.00008 -0.00084 -1.95118 D26 -0.00424 0.00000 -0.00003 0.00005 0.00002 -0.00422 D27 -3.13159 -0.00000 -0.00007 0.00003 -0.00004 -3.13163 D28 -0.00261 0.00000 -0.00001 0.00003 0.00001 -0.00260 D29 -3.13482 -0.00000 0.00001 -0.00005 -0.00005 -3.13487 D30 1.17183 0.00000 -0.00020 0.00015 -0.00005 1.17179 D31 -1.32279 0.00001 -0.00019 0.00028 0.00009 -1.32270 D32 -2.62805 0.00000 -0.00011 0.00022 0.00011 -2.62794 D33 -3.00224 -0.00000 -0.00020 0.00013 -0.00008 -3.00232 D34 0.78632 0.00000 -0.00020 0.00025 0.00006 0.78638 D35 -0.51894 -0.00000 -0.00011 0.00019 0.00008 -0.51886 D36 -0.90410 0.00000 -0.00020 0.00018 -0.00001 -0.90411 D37 2.88447 0.00001 -0.00019 0.00031 0.00012 2.88458 D38 1.57921 0.00000 -0.00011 0.00025 0.00014 1.57935 D39 -0.03439 0.00001 -0.00019 0.00017 -0.00003 -0.03441 D40 -2.58408 0.00000 -0.00014 0.00011 -0.00003 -2.58412 D41 2.44896 0.00000 -0.00017 0.00004 -0.00013 2.44883 D42 -0.10074 0.00000 -0.00012 -0.00002 -0.00014 -0.10088 D43 0.07824 0.00000 0.00023 0.00001 0.00024 0.07848 D44 2.67194 0.00000 0.00008 0.00001 0.00009 2.67202 D45 -2.39401 0.00000 0.00011 -0.00002 0.00009 -2.39392 D46 0.19968 0.00000 -0.00004 -0.00002 -0.00006 0.19962 D47 -2.89623 -0.00000 0.00013 -0.00006 0.00007 -2.89616 D48 0.26229 -0.00000 0.00005 0.00000 0.00006 0.26235 D49 -0.27496 0.00000 0.00009 -0.00002 0.00007 -0.27488 D50 2.88356 0.00000 0.00002 0.00004 0.00006 2.88362 D51 2.28135 0.00000 0.00019 -0.00006 0.00013 2.28148 D52 -0.84332 0.00000 0.00011 0.00001 0.00012 -0.84321 D53 0.05890 0.00000 -0.00022 0.00016 -0.00006 0.05884 D54 3.08795 0.00000 -0.00006 0.00003 -0.00003 3.08792 D55 -2.51407 0.00000 -0.00013 0.00010 -0.00003 -2.51410 D56 0.51497 0.00000 0.00003 -0.00003 0.00000 0.51498 D57 1.21963 0.00000 -0.00028 0.00016 -0.00012 1.21951 D58 -2.03451 0.00000 -0.00012 0.00003 -0.00009 -2.03460 D59 -0.22427 -0.00000 -0.00023 0.00008 -0.00015 -0.22442 D60 -2.56574 -0.00000 -0.00016 0.00004 -0.00012 -2.56586 D61 2.28287 -0.00000 -0.00009 0.00005 -0.00005 2.28282 D62 -0.05860 -0.00000 -0.00002 0.00000 -0.00002 -0.05862 D63 3.13214 -0.00000 -0.00001 -0.00006 -0.00006 3.13208 D64 -0.20394 0.00000 0.00001 0.00003 0.00004 -0.20391 D65 -0.02657 -0.00000 0.00007 -0.00012 -0.00005 -0.02662 D66 2.92053 -0.00000 0.00009 -0.00004 0.00005 2.92058 D67 -2.83761 0.00000 -0.00022 0.00012 -0.00010 -2.83771 D68 0.48483 -0.00000 -0.00027 0.00002 -0.00025 0.48458 D69 0.49476 -0.00000 -0.00023 0.00003 -0.00021 0.49455 D70 -2.46599 -0.00001 -0.00028 -0.00007 -0.00035 -2.46634 D71 -0.26008 0.00000 0.00038 -0.00009 0.00029 -0.25979 D72 2.68851 0.00001 0.00044 0.00000 0.00045 2.68896 D73 2.77075 -0.00000 -0.00010 -0.00005 -0.00015 2.77060 D74 -0.25470 -0.00000 -0.00027 0.00009 -0.00018 -0.25489 D75 -0.06742 -0.00000 -0.00049 -0.00021 -0.00070 -0.06812 D76 3.05814 -0.00000 -0.00045 -0.00018 -0.00063 3.05752 D77 1.26485 -0.00001 -0.00029 -0.00028 -0.00057 1.26428 D78 -1.89277 -0.00001 -0.00025 -0.00025 -0.00050 -1.89327 D79 -2.68305 -0.00000 -0.00036 -0.00021 -0.00057 -2.68363 D80 0.44251 -0.00000 -0.00032 -0.00018 -0.00050 0.44201 D81 0.00822 -0.00000 0.00006 -0.00010 -0.00004 0.00817 D82 3.13960 0.00000 0.00003 -0.00001 0.00002 3.13962 D83 -3.12130 -0.00000 -0.00002 -0.00003 -0.00005 -3.12135 D84 0.01008 0.00000 -0.00004 0.00005 0.00001 0.01009 D85 -2.95268 -0.00000 -0.00005 -0.00002 -0.00008 -2.95276 D86 0.18934 0.00000 -0.00005 -0.00000 -0.00005 0.18929 D87 0.19955 -0.00000 -0.00003 -0.00011 -0.00014 0.19941 D88 -2.94161 -0.00000 -0.00003 -0.00009 -0.00012 -2.94173 D89 -3.13230 0.00000 0.00000 0.00002 0.00002 -3.13228 D90 0.02183 0.00000 0.00001 0.00001 0.00003 0.02185 D91 0.00887 -0.00000 -0.00000 -0.00000 -0.00000 0.00886 D92 -3.12019 -0.00000 0.00001 -0.00001 -0.00000 -3.12019 D93 3.13427 -0.00000 -0.00001 -0.00002 -0.00003 3.13424 D94 -0.00630 -0.00000 -0.00002 -0.00002 -0.00004 -0.00634 D95 -0.00690 0.00000 -0.00000 0.00000 0.00000 -0.00690 D96 3.13571 -0.00000 -0.00001 0.00000 -0.00001 3.13570 D97 -0.00479 0.00000 0.00001 -0.00000 0.00001 -0.00478 D98 -3.14009 -0.00000 0.00001 -0.00001 -0.00000 -3.14009 D99 3.12447 0.00000 -0.00000 0.00001 0.00000 3.12447 D100 -0.01083 -0.00000 -0.00001 0.00000 -0.00000 -0.01083 D101 -0.00135 -0.00000 -0.00001 0.00000 -0.00001 -0.00135 D102 -3.13952 -0.00000 -0.00001 -0.00000 -0.00001 -3.13953 D103 3.13397 0.00000 -0.00001 0.00001 0.00000 3.13397 D104 -0.00420 -0.00000 -0.00000 0.00000 -0.00000 -0.00420 D105 0.00328 0.00000 0.00000 0.00000 0.00000 0.00328 D106 -3.14002 -0.00000 0.00000 -0.00000 -0.00000 -3.14003 D107 3.14145 0.00000 -0.00000 0.00001 0.00001 3.14145 D108 -0.00186 0.00000 0.00000 0.00000 0.00000 -0.00185 D109 0.00091 -0.00000 0.00000 -0.00001 -0.00000 0.00091 D110 3.14147 0.00000 0.00001 -0.00000 0.00001 3.14148 D111 -3.13897 0.00000 0.00000 0.00000 0.00000 -3.13897 D112 0.00159 0.00000 0.00001 0.00000 0.00001 0.00160 Item Value Threshold Converged? Maximum Force 0.000036 0.000002 NO RMS Force 0.000007 0.000001 NO Maximum Displacement 0.003432 0.000006 NO RMS Displacement 0.000638 0.000004 NO Predicted change in Energy=-3.613020D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.700062 5.254892 7.297537 2 9 0 -1.098354 8.021794 3.890947 3 9 0 3.916783 9.707956 4.006197 4 8 0 3.114627 5.638975 4.848071 5 1 0 3.292882 5.419594 3.911887 6 7 0 5.245131 7.458615 0.931931 7 7 0 4.378275 6.034194 2.446066 8 7 0 4.970034 7.081859 3.068396 9 7 0 2.057825 7.509629 8.469776 10 7 0 -0.509579 9.398350 15.389419 11 6 0 4.567193 6.309775 1.167926 12 6 0 5.475824 7.917899 2.150447 13 6 0 4.955382 7.169938 4.518547 14 6 0 3.553545 6.928039 5.047541 15 6 0 2.441851 8.032723 4.942884 16 6 0 1.081485 7.561079 4.601026 17 6 0 0.136224 8.438326 4.214133 18 6 0 0.376967 9.857983 4.377687 19 6 0 1.665633 10.258827 4.339999 20 6 0 2.681020 9.398564 4.454655 21 6 0 3.101754 7.550586 6.299711 22 6 0 2.321190 6.881803 7.360596 23 6 0 1.045398 5.475215 8.866887 24 6 0 1.334385 6.725162 9.339945 25 6 0 0.939511 7.282706 10.648185 26 6 0 0.404041 6.470675 11.655688 27 6 0 0.027529 7.009846 12.875180 28 6 0 0.188865 8.380775 13.106432 29 6 0 0.729386 9.201541 12.110740 30 6 0 1.100366 8.651445 10.893794 31 6 0 -0.197323 8.943784 14.369138 32 1 0 4.203043 5.658143 0.387148 33 1 0 5.990085 8.830927 2.410029 34 1 0 0.851148 6.506846 4.680661 35 1 0 -0.453334 10.489250 4.688872 36 1 0 3.742272 8.325647 6.707841 37 1 0 0.483087 4.684745 9.341797 38 1 0 0.287669 5.404199 11.497796 39 1 0 -0.384855 6.374093 13.650258 40 1 0 0.854948 10.262921 12.292198 41 1 0 1.519520 9.280680 10.117899 42 1 0 5.341581 8.144565 4.803556 43 1 0 5.601925 6.391433 4.931575 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.204973 0.000000 3 F 5.964608 5.292261 0.000000 4 O 2.854540 4.933875 4.231880 0.000000 5 H 3.745241 5.104394 4.334535 0.977928 0.000000 6 N 7.612152 7.022304 4.034249 4.815214 4.104756 7 N 5.596151 6.002641 4.017899 2.742742 1.924693 8 N 5.649438 6.195595 2.980805 2.948167 2.507476 9 N 2.566316 5.584752 5.311487 4.211048 5.164103 10 N 9.355710 11.595534 12.217457 11.763834 12.728824 11 C 6.848748 6.514927 4.475092 4.012903 3.153666 12 C 6.916684 6.801467 3.013092 4.248049 3.756252 13 C 4.689061 6.145508 2.789754 2.416777 2.489105 14 C 3.361146 4.916724 2.990699 1.376271 1.906059 15 C 3.716314 3.693202 2.420581 2.488302 2.935243 16 C 3.601710 2.338411 3.605803 2.808769 3.154544 17 C 4.699705 1.342434 3.993473 4.136318 4.378195 18 C 5.609327 2.405219 3.562416 5.051343 5.330931 19 C 5.812710 3.584075 2.341486 4.868342 5.123417 20 C 5.119988 4.061642 1.350535 3.804904 4.062163 21 C 2.868904 4.864678 3.252495 2.400350 3.206144 22 C 1.742589 5.003132 4.667446 2.913236 3.869862 23 C 1.714639 5.986711 7.056008 4.523207 5.441167 24 C 2.543000 6.106641 6.634358 4.952373 5.916421 25 C 3.989650 7.096436 7.672156 6.408923 7.374771 26 C 4.706515 8.059427 9.018540 7.374460 8.331665 27 C 6.081721 9.110877 10.053106 8.708842 9.671197 28 C 6.767431 9.311872 9.923359 9.180309 10.146091 29 C 6.299617 8.502789 8.723506 8.433718 9.385937 30 C 4.982899 7.366865 7.515811 7.048616 7.999939 31 C 8.198508 10.557197 11.175883 10.608557 11.573917 32 H 7.360775 6.779990 5.438791 4.591825 3.648162 33 H 7.421594 7.286548 2.759623 4.939723 4.600834 34 H 3.022596 2.592157 4.483316 2.429930 2.781222 35 H 6.232235 2.672278 4.491590 6.023358 6.351318 36 H 3.734689 5.608822 3.039755 3.327295 4.057642 37 H 2.446445 6.583966 8.092684 5.294255 6.157830 38 H 4.433883 8.163149 9.371064 7.229499 8.159507 39 H 6.779126 9.923111 11.073691 9.500803 10.453358 40 H 7.123287 8.911737 8.851024 9.049975 9.981531 41 H 4.918741 6.871171 6.578931 6.601323 7.521129 42 H 5.275491 6.505435 2.260536 3.352504 3.523876 43 H 4.702556 6.973860 3.833452 2.599965 2.704794 6 7 8 9 10 6 N 0.000000 7 N 2.252336 0.000000 8 N 2.186804 1.354649 0.000000 9 N 8.184170 6.621667 6.151329 0.000000 10 N 15.681143 14.238646 13.682101 7.618418 0.000000 11 C 1.354668 1.321089 2.090498 7.813680 15.413104 12 C 1.322477 2.200079 1.340678 7.196062 14.604354 13 C 3.609862 2.432724 1.452897 4.911561 12.369619 14 C 4.481207 2.871726 2.438670 3.779831 11.382700 15 C 4.927040 3.738710 3.287789 3.586094 10.941023 16 C 5.550559 4.224222 4.207068 3.990378 11.058774 17 C 6.150904 5.186608 5.149605 4.760833 11.235022 18 C 6.428781 5.861994 5.524252 5.008517 11.056919 19 C 5.680574 5.365905 4.757012 4.976642 11.294320 20 C 4.769450 4.270139 3.539550 4.480809 11.390742 21 C 5.780622 4.333536 3.761857 2.408453 9.953831 22 C 7.085893 5.394687 5.047709 1.301463 8.877402 23 C 9.194300 7.255857 7.183770 2.306848 7.768679 24 C 9.301967 7.567580 7.257926 1.376935 6.866023 25 C 10.628965 8.981015 8.587121 2.459184 5.390280 26 C 11.807250 10.040030 9.744918 3.736906 4.831845 27 C 13.040934 11.342279 10.982101 4.876420 3.509250 28 C 13.214942 11.691920 11.194146 5.074494 2.595248 29 C 12.181770 10.805202 10.209805 4.228940 3.510485 30 C 10.855444 9.431798 8.869881 2.845407 4.833263 31 C 14.573420 13.098147 12.564836 6.476494 1.159788 32 H 2.150449 2.100301 3.131188 8.564977 16.163728 33 H 2.150110 3.228149 2.129129 7.343638 14.526946 34 H 5.853711 4.202075 4.460410 4.101101 11.175413 35 H 7.468056 6.944216 6.606751 5.429483 10.756158 36 H 6.030877 4.880367 4.037322 2.570537 9.726187 37 H 10.054714 8.033966 8.076782 3.349655 7.731571 38 H 11.850509 9.953078 9.787434 4.090867 5.633256 39 H 13.950942 12.179362 11.880722 5.838966 3.490898 40 H 12.497741 11.280172 10.589221 4.861938 3.493164 41 H 10.078796 8.807337 8.150850 2.478448 5.649780 42 H 3.933105 3.307474 2.068374 4.962596 12.160121 43 H 4.154917 2.793331 2.085044 5.131264 12.480326 11 12 13 14 15 11 C 0.000000 12 C 2.092133 0.000000 13 C 3.480982 2.537361 0.000000 14 C 4.057233 3.614987 1.517727 0.000000 15 C 4.662181 4.125031 2.691152 1.570715 0.000000 16 C 5.049960 5.044093 3.894467 2.590598 1.479835 17 C 5.783044 5.748128 4.992571 3.828005 2.451838 18 C 6.360058 5.892611 5.311055 4.373090 2.813319 19 C 5.837475 4.979120 4.516145 3.893454 2.433418 20 C 4.888849 3.913141 3.184898 2.686319 1.470065 21 C 5.479265 4.794530 2.598726 1.469562 1.583954 22 C 6.612179 6.178257 3.885773 2.621271 2.680394 23 C 8.507263 8.408682 6.088359 4.794675 4.887610 24 C 8.798039 8.382304 6.046100 4.836380 4.719147 25 C 10.197155 9.653660 7.328874 6.190814 5.947269 26 C 11.284985 10.870467 8.493672 7.334588 7.187100 27 C 12.576106 12.063514 9.702715 8.585535 8.354433 28 C 12.883583 12.173733 9.896341 8.853092 8.475884 29 C 11.951412 11.107828 8.923443 7.939362 7.461691 30 C 10.587484 9.804532 7.596038 6.570152 6.131536 31 C 14.279727 13.510494 11.257488 10.248142 9.831050 32 H 1.080206 3.136191 4.463182 4.873781 5.430945 33 H 3.150182 1.079568 2.876689 4.063764 4.431980 34 H 5.117337 5.457168 4.160614 2.759520 2.219774 35 H 7.420967 6.943368 6.348310 5.372703 3.805409 36 H 5.952722 4.892985 2.756866 2.178423 2.211781 37 H 9.280776 9.332535 7.031454 5.735915 5.864823 38 H 11.217870 10.982193 8.579936 7.388764 7.383530 39 H 13.428906 12.999097 10.608470 9.477584 9.303746 40 H 12.375684 11.388887 9.317175 8.419556 7.842478 41 H 9.910429 8.999434 6.900227 5.948169 5.402673 42 H 4.145351 2.666156 1.086406 2.176358 2.905229 43 H 3.904151 3.175007 1.093014 2.120673 3.560903 16 17 18 19 20 16 C 0.000000 17 C 1.346390 0.000000 18 C 2.412880 1.449183 0.000000 19 C 2.772582 2.381000 1.350095 0.000000 20 C 2.440551 2.730549 2.350670 1.335743 0.000000 21 C 2.639532 3.732571 4.054962 3.638336 2.645047 22 C 3.100567 4.134861 4.640624 4.577997 3.861096 23 C 4.748653 5.590594 6.309387 6.615161 6.126640 24 C 4.818722 5.535745 5.946026 6.131556 5.729448 25 C 6.055228 6.586179 6.802032 7.012686 6.772704 26 C 7.170508 7.701956 8.027695 8.334328 8.100127 27 C 8.359205 8.778730 8.968911 9.278393 9.146159 28 C 8.591310 8.892641 8.854858 9.086158 9.060904 29 C 7.694861 7.955547 7.768862 7.898027 7.903375 30 C 6.386563 6.752249 6.666235 6.771665 6.672269 31 C 9.948027 10.173046 10.049610 10.285114 10.333860 32 H 5.578715 6.238129 6.942760 6.574936 5.731659 33 H 5.523345 6.138129 6.036026 4.946167 3.930982 34 H 1.082037 2.111724 3.398052 3.854452 3.429511 35 H 3.307199 2.186148 1.088455 2.159821 3.326955 36 H 3.478941 4.385757 4.370692 3.695443 2.711873 37 H 5.577301 6.364167 7.170497 7.582005 7.136887 38 H 7.269644 7.891806 8.398816 8.757869 8.443277 39 H 9.243792 9.673315 9.934708 10.294493 10.154119 40 H 8.155084 8.312692 7.939265 7.993416 8.093747 41 H 5.795239 6.121889 5.881219 5.861933 5.782328 42 H 4.304636 5.246852 5.269208 4.265863 2.961896 43 H 4.680995 5.880339 6.294755 5.549874 4.219239 21 22 23 24 25 21 C 0.000000 22 C 1.477168 0.000000 23 C 3.889236 2.423850 0.000000 24 C 3.612193 2.217238 1.367358 0.000000 25 C 4.863772 3.588593 2.539933 1.475897 0.000000 26 C 6.093468 4.721473 3.029801 2.508579 1.400424 27 C 7.278739 5.973936 4.411073 3.779788 2.421915 28 C 7.450207 6.309387 5.210535 4.270795 2.795032 29 C 6.490133 5.520769 4.950551 3.765073 2.421806 30 C 5.130599 4.135884 3.768264 2.485916 1.399873 31 C 8.828395 7.727505 6.621941 5.706242 4.230492 32 H 6.304965 7.325824 9.050423 9.461517 10.889386 33 H 5.011123 6.462815 8.797826 8.610083 9.786342 34 H 2.962421 3.079556 4.315840 4.689361 6.018397 35 H 4.885611 5.277287 6.696458 6.244740 6.909077 36 H 1.085152 2.128438 4.478791 3.909916 4.946666 37 H 4.932012 3.482936 1.080081 2.210885 2.943531 38 H 6.288572 4.840965 2.738774 2.738043 2.162296 39 H 8.220165 6.865879 5.072893 4.653797 3.404698 40 H 6.950885 6.156503 5.889920 4.632644 3.404645 41 H 4.480541 3.741659 4.033781 2.677716 2.146978 42 H 2.758281 4.154007 6.487933 6.217004 7.367543 43 H 3.076733 4.111426 6.089998 6.144672 7.430484 26 27 28 29 30 26 C 0.000000 27 C 1.385505 0.000000 28 C 2.408202 1.399627 0.000000 29 C 2.787570 2.424974 1.399007 0.000000 30 C 2.412697 2.787780 2.408290 1.386069 0.000000 31 C 3.720311 2.454096 1.435461 2.454708 3.721219 32 H 11.919423 13.236803 13.612734 12.730458 11.356764 33 H 11.056984 12.181452 12.176609 11.041562 9.793663 34 H 6.989436 8.251151 8.657011 7.904572 6.577571 35 H 8.088297 8.908036 8.701344 7.625033 6.655266 36 H 6.250272 7.318928 7.319269 6.247878 4.960647 37 H 2.924019 4.254224 5.283908 5.303692 4.304003 38 H 1.084363 2.131422 3.384889 3.871772 3.401456 39 H 2.147089 1.083969 2.156774 3.406774 3.871731 40 H 3.871639 3.406903 2.156180 1.084076 2.147700 41 H 3.391934 3.871088 3.392904 2.145224 1.083347 42 H 8.610048 9.730254 9.774662 8.705427 7.438806 43 H 8.499293 9.724052 10.004348 9.120238 7.805111 31 32 33 34 35 31 C 0.000000 32 H 15.021808 0.000000 33 H 13.465401 4.165588 0.000000 34 H 10.045125 5.512690 6.079950 0.000000 35 H 9.806199 7.970337 7.032838 4.190618 0.000000 36 H 8.637012 6.875977 4.876388 3.971913 5.134250 37 H 6.623936 9.745323 9.775851 5.018138 7.497924 38 H 4.583501 11.783087 11.262660 6.928684 8.530431 39 H 2.674933 14.052455 13.153655 9.055329 9.861320 40 H 2.676018 13.196361 11.228424 8.487850 7.718380 41 H 4.597182 10.724346 8.921855 6.140393 5.901451 42 H 11.082354 5.194538 2.573057 4.781340 6.252338 43 H 11.367206 4.811071 3.529871 4.758798 7.315543 36 37 38 39 40 36 H 0.000000 37 H 5.551232 0.000000 38 H 6.588840 2.281257 0.000000 39 H 8.308964 4.708509 2.454807 0.000000 40 H 6.578352 6.321328 4.955810 4.301676 0.000000 41 H 4.181054 4.774845 4.295192 4.955043 2.476697 42 H 2.493367 7.494728 8.824085 10.686008 8.983155 43 H 3.217859 6.968884 8.504775 10.576259 9.576063 41 42 43 41 H 0.000000 42 H 6.643881 0.000000 43 H 7.204980 1.776975 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3250226 0.0642674 0.0618949 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.0310303012 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2862.9969088262 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ 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-94797.chk" B after Tr= -0.000487 0.000260 -0.000195 Rot= 1.000000 -0.000006 -0.000002 0.000014 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36519363. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 29. Iteration 1 A*A^-1 deviation from orthogonality is 2.67D-15 for 2248 2165. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 29. Iteration 1 A^-1*A deviation from orthogonality is 2.69D-15 for 2360 1843. Error on total polarization charges = 0.00838 SCF Done: E(RwB97XD) = -1754.31092690 A.U. after 7 cycles NFock= 7 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 0.000002254 -0.000000489 0.000005084 2 9 0.000014877 0.000005958 0.000002190 3 9 0.000014508 0.000009238 -0.000005263 4 8 -0.000003324 -0.000005051 -0.000002219 5 1 0.000001140 0.000002381 0.000008857 6 7 0.000004227 -0.000001456 0.000014374 7 7 0.000008357 0.000004665 -0.000020071 8 7 0.000007546 0.000017651 0.000021368 9 7 0.000007395 0.000004023 -0.000002394 10 7 0.000001920 0.000001884 0.000008302 11 6 -0.000010748 -0.000014266 -0.000014785 12 6 -0.000003604 0.000012444 -0.000016469 13 6 0.000020214 0.000002037 -0.000001282 14 6 -0.000014290 0.000009173 0.000014481 15 6 0.000002596 -0.000007491 -0.000026010 16 6 0.000010376 0.000004318 0.000003883 17 6 -0.000027838 -0.000013853 -0.000006155 18 6 0.000000313 0.000002650 0.000006462 19 6 0.000009154 0.000005718 -0.000004881 20 6 -0.000030830 -0.000016037 0.000013426 21 6 0.000008303 0.000002695 0.000003458 22 6 0.000003060 0.000008968 -0.000005818 23 6 -0.000006723 -0.000008852 -0.000000923 24 6 -0.000000368 -0.000007454 0.000003204 25 6 -0.000000210 -0.000008771 -0.000001701 26 6 -0.000003606 -0.000008032 0.000005239 27 6 -0.000001662 -0.000013667 0.000001082 28 6 0.000002762 0.000005427 0.000007719 29 6 0.000004325 0.000005237 -0.000010220 30 6 -0.000000484 0.000016476 0.000006955 31 6 -0.000007787 -0.000009429 -0.000019197 32 1 0.000001228 0.000000195 0.000003174 33 1 -0.000000827 -0.000002912 0.000004511 34 1 0.000002671 0.000000388 0.000001626 35 1 -0.000004574 -0.000005547 -0.000001492 36 1 -0.000004963 -0.000002198 0.000000342 37 1 0.000002752 0.000003116 0.000001025 38 1 0.000000878 0.000003323 0.000001569 39 1 0.000001788 -0.000001456 -0.000002970 40 1 -0.000001584 -0.000001815 -0.000001366 41 1 -0.000003249 -0.000001275 0.000003378 42 1 0.000001531 -0.000003987 0.000001488 43 1 -0.000007508 0.000006074 0.000000019 ------------------------------------------------------------------- Cartesian Forces: Max 0.000030830 RMS 0.000008797 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000018124 RMS 0.000004639 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= -3.71D-08 DEPred=-3.61D-08 R= 1.03D+00 Trust test= 1.03D+00 RLast= 2.57D-03 DXMaxT set to 1.80D-01 ITU= 0 0 0 0 0 1 1 1 1 1 1 1 1 -1 1 0 Eigenvalues --- 0.00163 0.00336 0.00927 0.01088 0.01118 Eigenvalues --- 0.01281 0.01451 0.01515 0.01689 0.01788 Eigenvalues --- 0.01824 0.01859 0.01928 0.02063 0.02091 Eigenvalues --- 0.02098 0.02144 0.02158 0.02167 0.02187 Eigenvalues --- 0.02188 0.02213 0.02215 0.02217 0.02293 Eigenvalues --- 0.02346 0.02383 0.02456 0.02485 0.02503 Eigenvalues --- 0.02596 0.02682 0.02910 0.03086 0.04256 Eigenvalues --- 0.04469 0.04645 0.05149 0.05759 0.06558 Eigenvalues --- 0.07393 0.08839 0.09196 0.10475 0.12150 Eigenvalues --- 0.12930 0.15520 0.15855 0.15973 0.15999 Eigenvalues --- 0.16001 0.16005 0.16006 0.16049 0.16331 Eigenvalues --- 0.16923 0.17394 0.17934 0.20360 0.20922 Eigenvalues --- 0.21989 0.22697 0.22861 0.23293 0.23562 Eigenvalues --- 0.23820 0.24099 0.24410 0.24605 0.24854 Eigenvalues --- 0.24973 0.25003 0.25681 0.25831 0.26695 Eigenvalues --- 0.28427 0.30251 0.30570 0.31352 0.32323 Eigenvalues --- 0.32862 0.33376 0.34479 0.34729 0.34986 Eigenvalues --- 0.35050 0.35134 0.35275 0.35326 0.35390 Eigenvalues --- 0.35405 0.35431 0.35577 0.35679 0.35774 Eigenvalues --- 0.35958 0.35966 0.37046 0.38729 0.40526 Eigenvalues --- 0.41957 0.42542 0.44216 0.45784 0.46469 Eigenvalues --- 0.46938 0.47523 0.48021 0.48827 0.49430 Eigenvalues --- 0.50578 0.50824 0.51359 0.52434 0.54321 Eigenvalues --- 0.54742 0.56376 0.57336 0.58271 0.60319 Eigenvalues --- 0.64215 0.65711 1.29070 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 16 15 14 13 12 11 10 9 8 7 RFO step: Lambda=-3.01956172D-08. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.56550 -0.56550 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00049384 RMS(Int)= 0.00000005 Iteration 2 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29302 0.00000 -0.00003 0.00003 -0.00001 3.29301 R2 3.24020 -0.00000 0.00002 -0.00001 0.00001 3.24020 R3 2.53683 -0.00002 -0.00000 -0.00003 -0.00003 2.53680 R4 2.55214 0.00002 0.00002 0.00003 0.00004 2.55218 R5 1.84802 -0.00001 0.00005 -0.00003 0.00002 1.84804 R6 2.60078 0.00000 -0.00005 0.00003 -0.00003 2.60075 R7 2.55995 0.00000 -0.00003 0.00001 -0.00002 2.55993 R8 2.49912 0.00000 -0.00003 0.00002 -0.00002 2.49910 R9 2.55992 0.00002 0.00002 0.00002 0.00004 2.55995 R10 2.49650 -0.00000 0.00001 -0.00001 0.00000 2.49650 R11 2.53351 0.00000 0.00003 -0.00000 0.00003 2.53354 R12 2.74558 0.00001 -0.00002 0.00003 0.00000 2.74558 R13 2.45941 0.00000 -0.00001 0.00000 -0.00000 2.45941 R14 2.60203 0.00001 -0.00000 0.00001 0.00001 2.60204 R15 2.19168 0.00001 -0.00001 0.00001 0.00000 2.19168 R16 2.04129 -0.00000 0.00000 -0.00000 0.00000 2.04129 R17 2.04009 -0.00000 0.00000 -0.00001 -0.00001 2.04008 R18 2.86809 0.00002 -0.00000 0.00005 0.00004 2.86813 R19 2.05301 -0.00000 0.00000 -0.00001 -0.00001 2.05300 R20 2.06550 -0.00001 0.00001 -0.00002 -0.00001 2.06549 R21 2.96822 -0.00000 0.00009 -0.00002 0.00006 2.96828 R22 2.77707 -0.00001 -0.00001 -0.00002 -0.00003 2.77704 R23 2.79648 -0.00001 -0.00000 -0.00002 -0.00002 2.79646 R24 2.77802 -0.00001 -0.00003 -0.00001 -0.00004 2.77798 R25 2.99324 0.00001 0.00001 0.00003 0.00004 2.99328 R26 2.54431 0.00001 0.00001 0.00000 0.00002 2.54433 R27 2.04475 -0.00000 -0.00000 -0.00000 -0.00000 2.04475 R28 2.73856 0.00000 -0.00003 0.00001 -0.00002 2.73854 R29 2.55131 0.00001 0.00001 0.00001 0.00002 2.55133 R30 2.05688 -0.00000 0.00001 -0.00000 0.00001 2.05689 R31 2.52419 -0.00000 0.00002 -0.00001 0.00001 2.52420 R32 2.79144 -0.00000 0.00000 -0.00000 -0.00000 2.79144 R33 2.05064 -0.00000 0.00001 -0.00001 -0.00000 2.05064 R34 2.58393 -0.00000 0.00000 0.00000 0.00000 2.58393 R35 2.04106 -0.00000 0.00001 -0.00001 -0.00000 2.04106 R36 2.78904 -0.00000 -0.00001 0.00000 -0.00000 2.78904 R37 2.64642 0.00000 -0.00000 0.00001 0.00000 2.64642 R38 2.64538 0.00001 0.00001 0.00002 0.00002 2.64540 R39 2.61823 -0.00001 -0.00001 -0.00000 -0.00002 2.61821 R40 2.04915 -0.00000 0.00001 -0.00001 -0.00000 2.04915 R41 2.64491 0.00001 0.00001 0.00001 0.00002 2.64493 R42 2.04840 -0.00000 0.00001 -0.00001 0.00000 2.04840 R43 2.64374 0.00001 -0.00000 0.00001 0.00001 2.64375 R44 2.71263 -0.00001 -0.00000 -0.00002 -0.00002 2.71261 R45 2.61929 -0.00001 -0.00001 -0.00001 -0.00002 2.61927 R46 2.04861 -0.00000 0.00001 -0.00001 0.00000 2.04861 R47 2.04723 -0.00000 0.00000 -0.00001 -0.00001 2.04722 A1 1.55380 0.00001 0.00002 -0.00000 0.00001 1.55382 A2 1.86579 -0.00000 0.00001 0.00001 0.00002 1.86581 A3 1.79395 0.00001 0.00004 0.00001 0.00006 1.79401 A4 1.79330 0.00002 -0.00001 0.00007 0.00006 1.79335 A5 1.90978 -0.00001 0.00001 -0.00006 -0.00005 1.90973 A6 2.09557 0.00000 -0.00003 0.00002 -0.00001 2.09555 A7 2.27759 0.00001 0.00002 0.00004 0.00006 2.27765 A8 1.94989 -0.00000 0.00001 -0.00001 -0.00000 1.94989 A9 2.00096 -0.00001 -0.00001 -0.00005 -0.00006 2.00090 A10 2.15841 0.00001 0.00001 0.00003 0.00004 2.15846 A11 2.12382 0.00000 -0.00000 0.00002 0.00001 2.12383 A12 1.92675 0.00000 -0.00003 0.00003 -0.00000 1.92675 A13 2.21225 0.00001 -0.00001 0.00003 0.00001 2.21226 A14 2.14418 -0.00001 0.00005 -0.00005 -0.00001 2.14417 A15 1.92574 0.00001 -0.00003 0.00005 0.00002 1.92576 A16 1.88877 -0.00000 -0.00000 0.00003 0.00002 1.88880 A17 1.90500 0.00000 -0.00000 -0.00001 -0.00001 1.90499 A18 1.96047 -0.00000 0.00002 0.00000 0.00002 1.96048 A19 1.87667 -0.00001 0.00001 -0.00006 -0.00005 1.87662 A20 1.90664 0.00000 0.00001 -0.00002 -0.00000 1.90663 A21 1.97505 0.00000 0.00001 -0.00000 0.00001 1.97506 A22 2.00795 -0.00001 -0.00004 0.00001 -0.00003 2.00792 A23 2.00670 -0.00000 0.00002 -0.00005 -0.00003 2.00667 A24 2.11578 0.00000 -0.00001 0.00002 0.00001 2.11579 A25 2.10996 -0.00000 0.00002 0.00001 0.00003 2.10999 A26 2.02847 -0.00000 -0.00005 0.00001 -0.00003 2.02844 A27 2.16569 0.00001 0.00001 0.00003 0.00005 2.16573 A28 1.94868 -0.00000 0.00003 -0.00001 0.00002 1.94870 A29 2.07585 -0.00000 0.00003 0.00000 0.00003 2.07588 A30 2.09384 0.00000 -0.00003 -0.00003 -0.00006 2.09378 A31 2.09915 0.00000 -0.00004 0.00003 -0.00001 2.09914 A32 2.08198 -0.00000 0.00003 -0.00002 0.00001 2.08199 A33 2.10193 -0.00000 0.00001 -0.00001 0.00001 2.10193 A34 2.10910 0.00001 0.00001 0.00001 0.00002 2.10912 A35 2.07591 -0.00000 -0.00003 0.00001 -0.00002 2.07589 A36 2.08199 -0.00001 0.00004 -0.00003 0.00000 2.08199 A37 2.03339 0.00000 0.00005 0.00000 0.00005 2.03343 A38 2.06427 -0.00000 -0.00002 -0.00002 -0.00004 2.06423 A39 2.16990 0.00000 -0.00001 0.00002 0.00001 2.16991 A40 2.13172 -0.00000 -0.00005 -0.00002 -0.00007 2.13165 A41 2.06235 0.00000 -0.00000 -0.00001 -0.00001 2.06234 A42 2.11709 -0.00001 -0.00002 -0.00001 -0.00003 2.11705 A43 2.09810 0.00001 0.00003 0.00003 0.00005 2.09816 A44 2.19273 -0.00000 0.00000 -0.00002 -0.00002 2.19271 A45 2.02815 0.00000 0.00000 0.00001 0.00002 2.02817 A46 2.13278 -0.00000 0.00005 -0.00000 0.00004 2.13283 A47 1.92909 0.00000 -0.00000 0.00001 0.00000 1.92910 A48 1.94460 -0.00000 -0.00004 0.00001 -0.00003 1.94457 A49 1.99225 -0.00000 -0.00001 0.00000 -0.00001 1.99224 A50 2.19574 -0.00000 0.00002 -0.00002 -0.00000 2.19574 A51 2.09510 0.00001 -0.00001 0.00002 0.00001 2.09510 A52 1.93202 -0.00000 -0.00002 0.00001 -0.00002 1.93200 A53 2.10270 0.00001 0.00002 0.00001 0.00003 2.10273 A54 2.24840 -0.00000 0.00000 -0.00001 -0.00001 2.24839 A55 1.99677 0.00000 0.00001 0.00001 0.00001 1.99678 A56 2.07776 0.00000 -0.00000 0.00000 0.00000 2.07776 A57 2.20862 -0.00001 -0.00000 -0.00001 -0.00001 2.20861 A58 2.11877 -0.00000 0.00000 -0.00001 -0.00001 2.11876 A59 2.08764 0.00000 -0.00000 0.00000 -0.00000 2.08764 A60 2.07677 0.00000 0.00000 0.00000 0.00001 2.07678 A61 2.10771 -0.00000 0.00000 -0.00000 -0.00000 2.10771 A62 2.10199 0.00000 -0.00001 0.00001 -0.00000 2.10199 A63 2.07342 -0.00000 0.00001 -0.00001 0.00000 2.07343 A64 2.08895 -0.00000 0.00001 -0.00001 -0.00000 2.08894 A65 2.09961 -0.00000 0.00001 -0.00001 0.00000 2.09961 A66 2.09462 0.00000 -0.00002 0.00002 -0.00000 2.09461 A67 2.09623 0.00001 -0.00002 0.00002 -0.00000 2.09623 A68 2.09267 -0.00000 0.00001 -0.00001 -0.00000 2.09266 A69 2.09428 -0.00000 0.00001 -0.00001 0.00000 2.09428 A70 2.08914 -0.00000 0.00002 -0.00002 0.00001 2.08915 A71 2.09441 0.00000 -0.00002 0.00001 -0.00001 2.09440 A72 2.09963 0.00000 -0.00000 0.00000 0.00000 2.09963 A73 2.10754 -0.00000 -0.00001 0.00000 -0.00001 2.10753 A74 2.07911 0.00000 -0.00000 0.00000 0.00000 2.07911 A75 2.09654 -0.00000 0.00002 -0.00001 0.00001 2.09655 A76 3.14127 0.00000 -0.00006 0.00006 0.00001 3.14127 A77 3.14145 0.00001 -0.00012 0.00063 0.00050 3.14195 D1 0.00747 0.00000 -0.00002 0.00012 0.00010 0.00757 D2 3.13392 0.00000 0.00002 0.00007 0.00009 3.13401 D3 -0.00848 -0.00000 0.00002 -0.00014 -0.00011 -0.00859 D4 3.12220 -0.00000 0.00003 -0.00006 -0.00003 3.12218 D5 -0.84992 -0.00000 0.00026 -0.00006 0.00019 -0.84973 D6 1.68632 0.00000 0.00020 -0.00001 0.00019 1.68650 D7 2.90919 0.00000 0.00018 -0.00000 0.00017 2.90936 D8 -0.00808 -0.00000 0.00001 -0.00004 -0.00002 -0.00810 D9 3.13418 -0.00000 0.00001 -0.00001 0.00000 3.13419 D10 0.00720 0.00000 -0.00001 0.00003 0.00002 0.00723 D11 -3.13083 -0.00000 0.00000 -0.00007 -0.00006 -3.13089 D12 -0.00064 0.00000 0.00001 -0.00000 0.00001 -0.00063 D13 3.11946 0.00000 -0.00021 0.00011 -0.00010 3.11936 D14 0.00551 0.00000 -0.00002 0.00002 0.00001 0.00552 D15 -3.13673 -0.00000 -0.00001 -0.00000 -0.00002 -3.13674 D16 -0.00439 -0.00000 -0.00000 -0.00002 -0.00002 -0.00441 D17 3.13381 0.00000 -0.00001 0.00007 0.00006 3.13387 D18 -3.12152 -0.00000 0.00024 -0.00014 0.00010 -3.12142 D19 0.01668 0.00000 0.00023 -0.00005 0.00018 0.01686 D20 -0.84149 0.00000 -0.00020 -0.00012 -0.00032 -0.84180 D21 -2.99287 -0.00000 -0.00019 -0.00017 -0.00036 -2.99323 D22 1.21708 -0.00000 -0.00021 -0.00016 -0.00037 1.21671 D23 2.27345 0.00000 -0.00047 0.00002 -0.00045 2.27300 D24 0.12206 -0.00000 -0.00046 -0.00003 -0.00050 0.12157 D25 -1.95118 -0.00000 -0.00048 -0.00002 -0.00050 -1.95167 D26 -0.00422 -0.00000 0.00001 -0.00007 -0.00006 -0.00428 D27 -3.13163 -0.00000 -0.00002 -0.00002 -0.00004 -3.13168 D28 -0.00260 -0.00000 0.00001 -0.00004 -0.00003 -0.00263 D29 -3.13487 -0.00000 -0.00003 0.00002 -0.00001 -3.13487 D30 1.17179 0.00000 -0.00003 0.00005 0.00002 1.17181 D31 -1.32270 0.00000 0.00005 -0.00000 0.00005 -1.32266 D32 -2.62794 -0.00000 0.00006 -0.00004 0.00002 -2.62792 D33 -3.00232 0.00000 -0.00004 0.00012 0.00008 -3.00224 D34 0.78638 0.00000 0.00003 0.00007 0.00010 0.78648 D35 -0.51886 -0.00000 0.00005 0.00003 0.00007 -0.51878 D36 -0.90411 0.00000 -0.00001 0.00006 0.00005 -0.90406 D37 2.88458 0.00000 0.00007 0.00001 0.00007 2.88466 D38 1.57935 -0.00000 0.00008 -0.00003 0.00005 1.57940 D39 -0.03441 -0.00000 -0.00001 -0.00005 -0.00007 -0.03448 D40 -2.58412 -0.00000 -0.00002 -0.00012 -0.00014 -2.58426 D41 2.44883 0.00000 -0.00007 -0.00000 -0.00008 2.44875 D42 -0.10088 -0.00000 -0.00008 -0.00007 -0.00015 -0.10103 D43 0.07848 0.00000 0.00013 -0.00005 0.00009 0.07857 D44 2.67202 0.00000 0.00005 -0.00004 0.00001 2.67203 D45 -2.39392 0.00000 0.00005 0.00003 0.00008 -2.39385 D46 0.19962 0.00000 -0.00004 0.00003 -0.00000 0.19962 D47 -2.89616 -0.00000 0.00004 -0.00001 0.00003 -2.89613 D48 0.26235 -0.00000 0.00003 -0.00000 0.00003 0.26237 D49 -0.27488 0.00000 0.00004 0.00006 0.00011 -0.27478 D50 2.88362 0.00000 0.00003 0.00007 0.00011 2.88372 D51 2.28148 0.00000 0.00008 -0.00001 0.00007 2.28155 D52 -0.84321 0.00000 0.00007 0.00000 0.00007 -0.84314 D53 0.05884 0.00000 -0.00003 -0.00011 -0.00015 0.05869 D54 3.08792 0.00000 -0.00002 0.00001 -0.00001 3.08791 D55 -2.51410 -0.00000 -0.00002 -0.00019 -0.00020 -2.51430 D56 0.51498 -0.00000 0.00000 -0.00007 -0.00006 0.51492 D57 1.21951 -0.00000 -0.00007 -0.00013 -0.00020 1.21931 D58 -2.03460 0.00000 -0.00005 -0.00001 -0.00006 -2.03466 D59 -0.22442 0.00000 -0.00009 0.00004 -0.00004 -0.22446 D60 -2.56586 -0.00000 -0.00007 0.00002 -0.00005 -2.56590 D61 2.28282 -0.00000 -0.00003 -0.00003 -0.00005 2.28277 D62 -0.05862 -0.00000 -0.00001 -0.00005 -0.00006 -0.05867 D63 3.13208 -0.00000 -0.00004 -0.00000 -0.00004 3.13204 D64 -0.20391 -0.00000 0.00002 -0.00006 -0.00004 -0.20394 D65 -0.02662 -0.00000 -0.00003 -0.00001 -0.00004 -0.02666 D66 2.92058 -0.00000 0.00003 -0.00007 -0.00004 2.92055 D67 -2.83771 0.00000 -0.00006 0.00001 -0.00005 -2.83776 D68 0.48458 -0.00000 -0.00014 0.00002 -0.00012 0.48446 D69 0.49455 0.00000 -0.00012 0.00006 -0.00005 0.49450 D70 -2.46634 -0.00000 -0.00020 0.00007 -0.00013 -2.46647 D71 -0.25979 -0.00000 0.00017 -0.00008 0.00009 -0.25970 D72 2.68896 -0.00000 0.00025 -0.00009 0.00016 2.68912 D73 2.77060 0.00000 -0.00008 0.00020 0.00012 2.77072 D74 -0.25489 0.00000 -0.00010 0.00008 -0.00003 -0.25491 D75 -0.06812 0.00000 -0.00039 -0.00005 -0.00044 -0.06856 D76 3.05752 -0.00000 -0.00035 -0.00011 -0.00046 3.05706 D77 1.26428 -0.00000 -0.00032 -0.00008 -0.00040 1.26388 D78 -1.89327 -0.00001 -0.00028 -0.00013 -0.00041 -1.89368 D79 -2.68363 -0.00000 -0.00032 -0.00006 -0.00038 -2.68401 D80 0.44201 -0.00000 -0.00028 -0.00011 -0.00040 0.44161 D81 0.00817 0.00000 -0.00002 0.00013 0.00011 0.00828 D82 3.13962 0.00000 0.00001 0.00007 0.00008 3.13970 D83 -3.12135 0.00000 -0.00003 0.00004 0.00001 -3.12134 D84 0.01009 -0.00000 0.00001 -0.00002 -0.00002 0.01008 D85 -2.95276 -0.00000 -0.00004 -0.00006 -0.00010 -2.95286 D86 0.18929 -0.00000 -0.00003 -0.00007 -0.00009 0.18920 D87 0.19941 -0.00000 -0.00008 0.00001 -0.00007 0.19933 D88 -2.94173 -0.00000 -0.00007 0.00000 -0.00007 -2.94180 D89 -3.13228 -0.00000 0.00001 -0.00001 0.00001 -3.13227 D90 0.02185 -0.00000 0.00001 -0.00001 0.00000 0.02186 D91 0.00886 -0.00000 -0.00000 -0.00000 -0.00000 0.00886 D92 -3.12019 -0.00000 -0.00000 -0.00001 -0.00001 -3.12020 D93 3.13424 0.00000 -0.00001 0.00001 -0.00001 3.13424 D94 -0.00634 0.00000 -0.00002 0.00001 -0.00001 -0.00635 D95 -0.00690 0.00000 0.00000 0.00000 0.00000 -0.00690 D96 3.13570 0.00000 -0.00001 0.00001 0.00000 3.13570 D97 -0.00478 0.00000 0.00000 0.00001 0.00001 -0.00478 D98 -3.14009 -0.00000 -0.00000 -0.00000 -0.00000 -3.14010 D99 3.12447 0.00000 0.00000 0.00001 0.00001 3.12449 D100 -0.01083 0.00000 -0.00000 0.00000 -0.00000 -0.01083 D101 -0.00135 -0.00000 -0.00000 -0.00001 -0.00001 -0.00137 D102 -3.13953 -0.00000 -0.00001 -0.00003 -0.00003 -3.13956 D103 3.13397 0.00000 0.00000 -0.00000 0.00000 3.13397 D104 -0.00420 -0.00000 -0.00000 -0.00002 -0.00002 -0.00422 D105 0.00328 0.00000 0.00000 0.00001 0.00001 0.00329 D106 -3.14003 0.00000 -0.00000 0.00000 0.00000 -3.14002 D107 3.14145 0.00000 0.00000 0.00003 0.00003 3.14148 D108 -0.00185 0.00000 0.00000 0.00002 0.00002 -0.00183 D109 0.00091 -0.00000 -0.00000 -0.00001 -0.00001 0.00090 D110 3.14148 -0.00000 0.00001 -0.00001 -0.00001 3.14147 D111 -3.13897 0.00000 0.00000 0.00000 0.00000 -3.13896 D112 0.00160 -0.00000 0.00001 -0.00000 0.00000 0.00161 Item Value Threshold Converged? Maximum Force 0.000018 0.000002 NO RMS Force 0.000005 0.000001 NO Maximum Displacement 0.002131 0.000006 NO RMS Displacement 0.000494 0.000004 NO Predicted change in Energy=-1.509791D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.699436 5.255250 7.297312 2 9 0 -1.098305 8.021440 3.890035 3 9 0 3.916655 9.708222 4.006451 4 8 0 3.114627 5.639085 4.848256 5 1 0 3.293162 5.419519 3.912158 6 7 0 5.245190 7.458537 0.932117 7 7 0 4.378897 6.033931 2.446327 8 7 0 4.970216 7.081892 3.068620 9 7 0 2.057701 7.509763 8.469810 10 7 0 -0.508451 9.397917 15.390050 11 6 0 4.567710 6.309448 1.168156 12 6 0 5.475669 7.918054 2.150576 13 6 0 4.955363 7.170101 4.518763 14 6 0 3.553454 6.928180 5.047624 15 6 0 2.441668 8.032793 4.942683 16 6 0 1.081428 7.560973 4.600624 17 6 0 0.136153 8.438096 4.213453 18 6 0 0.376709 9.857784 4.376940 19 6 0 1.665335 10.258820 4.339569 20 6 0 2.680766 9.398635 4.454491 21 6 0 3.101443 7.550818 6.299653 22 6 0 2.320853 6.882042 7.360521 23 6 0 1.044808 5.475520 8.866688 24 6 0 1.334144 6.725324 9.339915 25 6 0 0.939488 7.282756 10.648267 26 6 0 0.403792 6.470705 11.655637 27 6 0 0.027483 7.009766 12.875229 28 6 0 0.189243 8.380613 13.106724 29 6 0 0.729999 9.201393 12.111165 30 6 0 1.100773 8.651414 10.894116 31 6 0 -0.196770 8.943511 14.369521 32 1 0 4.203848 5.657582 0.387437 33 1 0 5.989599 8.831289 2.410074 34 1 0 0.851180 6.506729 4.680331 35 1 0 -0.453787 10.488970 4.687778 36 1 0 3.741836 8.325966 6.707809 37 1 0 0.482335 4.685127 9.341530 38 1 0 0.287082 5.404296 11.497548 39 1 0 -0.385082 6.374004 13.650204 40 1 0 0.855887 10.262703 12.292818 41 1 0 1.520099 9.280655 10.118323 42 1 0 5.341515 8.144745 4.803762 43 1 0 5.601848 6.391632 4.931939 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.204681 0.000000 3 F 5.964461 5.292316 0.000000 4 O 2.854465 4.933822 4.231993 0.000000 5 H 3.745159 5.104456 4.334814 0.977938 0.000000 6 N 7.612001 7.021828 4.034552 4.815169 4.104711 7 N 5.596241 6.002852 4.018466 2.742908 1.924833 8 N 5.649465 6.195516 2.981128 2.948221 2.507499 9 N 2.566307 5.585386 5.311357 4.210960 5.164076 10 N 9.355686 11.597110 12.217372 11.763713 12.728783 11 C 6.848714 6.514850 4.475651 4.012976 3.153727 12 C 6.916600 6.800996 3.013220 4.248023 3.756220 13 C 4.689142 6.145484 2.789881 2.416792 2.489060 14 C 3.361127 4.916716 2.990751 1.376257 1.906067 15 C 3.716172 3.693184 2.420575 2.488299 2.935341 16 C 3.601447 2.338418 3.605861 2.808714 3.154613 17 C 4.699420 1.342419 3.993528 4.136272 4.378275 18 C 5.609055 2.405182 3.562422 5.051312 5.331033 19 C 5.812497 3.584083 2.341488 4.868384 5.123606 20 C 5.119793 4.061607 1.350558 3.804931 4.062329 21 C 2.868899 4.864733 3.252344 2.400303 3.206139 22 C 1.742586 5.003313 4.667298 2.913159 3.869828 23 C 1.714642 5.986795 7.055861 4.523129 5.441103 24 C 2.542987 6.107203 6.634221 4.952276 5.916370 25 C 3.989636 7.097320 7.672036 6.408823 7.374727 26 C 4.706487 8.060127 9.018414 7.374324 8.331562 27 C 6.081686 9.111784 10.052988 8.708704 9.671101 28 C 6.767410 9.313116 9.923261 9.180204 10.146055 29 C 6.299605 8.504231 8.723419 8.433643 9.385952 30 C 4.982903 7.368172 7.515715 7.048557 7.999966 31 C 8.198476 10.558533 11.175790 10.608444 11.573876 32 H 7.360728 6.780032 5.439432 4.591911 3.648243 33 H 7.421500 7.285912 2.759443 4.939673 4.600783 34 H 3.022305 2.592183 4.483393 2.429855 2.781257 35 H 6.232003 2.672171 4.491608 6.023348 6.351421 36 H 3.734730 5.608882 3.039495 3.327260 4.057636 37 H 2.446467 6.583936 8.092535 5.294196 6.157773 38 H 4.433840 8.163516 9.370919 7.229331 8.159344 39 H 6.779090 9.923892 11.073569 9.500651 10.453232 40 H 7.123288 8.913410 8.850968 9.049931 9.981593 41 H 4.918755 6.872643 6.578851 6.601300 7.521210 42 H 5.275578 6.505489 2.260618 3.352513 3.523857 43 H 4.702677 6.973800 3.833558 2.599923 2.704623 6 7 8 9 10 6 N 0.000000 7 N 2.252287 0.000000 8 N 2.186806 1.354669 0.000000 9 N 8.184102 6.621811 6.151314 0.000000 10 N 15.681116 14.238769 13.682009 7.618397 0.000000 11 C 1.354659 1.321091 2.090562 7.813774 15.413252 12 C 1.322467 2.200067 1.340692 7.195966 14.604224 13 C 3.609879 2.432732 1.452899 4.911475 12.369369 14 C 4.481143 2.871895 2.438708 3.779798 11.382638 15 C 4.926880 3.738997 3.287838 3.586310 10.941400 16 C 5.550257 4.224471 4.207045 3.990782 11.059557 17 C 6.150525 5.186870 5.149572 4.761379 11.236240 18 C 6.428475 5.862305 5.524272 5.009044 11.058191 19 C 5.680464 5.366327 4.757144 4.976963 11.295115 20 C 4.769420 4.270551 3.539706 4.480941 11.391117 21 C 5.780538 4.333700 3.761885 2.408457 9.953814 22 C 7.085794 5.394826 5.047720 1.301463 8.877383 23 C 9.194182 7.255964 7.183790 2.306861 7.768659 24 C 9.301879 7.567702 7.257913 1.376939 6.866006 25 C 10.628901 8.981142 8.587092 2.459188 5.390263 26 C 11.807152 10.040101 9.744877 3.736917 4.831832 27 C 13.040851 11.342357 10.982048 4.876423 3.509247 28 C 13.214911 11.692056 11.194101 5.074493 2.595238 29 C 12.181773 10.805386 10.209766 4.228932 3.510480 30 C 10.855440 9.431991 8.869857 2.845406 4.833248 31 C 14.573397 13.098280 12.564781 6.476486 1.159788 32 H 2.150467 2.100311 3.131249 8.565119 16.163980 33 H 2.150104 3.228139 2.129135 7.343477 14.526717 34 H 5.853407 4.202274 4.460368 4.101454 11.176119 35 H 7.467721 6.944517 6.606789 5.430196 10.757882 36 H 6.030848 4.880522 4.037367 2.570437 9.726013 37 H 10.054592 8.034071 8.076816 3.349663 7.731536 38 H 11.850362 9.953090 9.787384 4.090877 5.633245 39 H 13.950839 12.179409 11.880666 5.838974 3.490893 40 H 12.497794 11.280403 10.589196 4.861936 3.493153 41 H 10.078829 8.807580 8.150838 2.478441 5.649767 42 H 3.933166 3.307517 2.068390 4.962514 12.159853 43 H 4.155005 2.793175 2.085036 5.131055 12.479807 11 12 13 14 15 11 C 0.000000 12 C 2.092165 0.000000 13 C 3.481030 2.537413 0.000000 14 C 4.057316 3.614920 1.517751 0.000000 15 C 4.662299 4.124826 2.691209 1.570749 0.000000 16 C 5.049982 5.043768 3.894465 2.590589 1.479822 17 C 5.783051 5.747724 4.992575 3.828007 2.451825 18 C 6.360147 5.892253 5.311104 4.373112 2.813310 19 C 5.837737 4.978907 4.516257 3.893520 2.433441 20 C 4.889134 3.913008 3.185009 2.686362 1.470042 21 C 5.479344 4.794440 2.598756 1.469548 1.583974 22 C 6.612233 6.178165 3.885770 2.621246 2.680441 23 C 8.507272 8.408607 6.088390 4.794661 4.887604 24 C 8.798100 8.382209 6.046037 4.836347 4.719294 25 C 10.197246 9.653564 7.328762 6.190779 5.947502 26 C 11.285011 10.870370 8.493581 7.334541 7.187267 27 C 12.576155 12.063412 9.702589 8.585484 8.354649 28 C 12.883715 12.173637 9.896176 8.853054 8.476199 29 C 11.951603 11.107730 8.923251 7.939333 7.462075 30 C 10.587670 9.804439 7.595872 6.570133 6.131904 31 C 14.279867 13.510394 11.257304 10.248098 9.831381 32 H 1.080206 3.136227 4.463221 4.873886 5.431129 33 H 3.150208 1.079565 2.876762 4.063656 4.431650 34 H 5.117313 5.456867 4.160587 2.759495 2.219764 35 H 7.421023 6.943015 6.348415 5.372774 3.805449 36 H 5.952829 4.892948 2.756917 2.178419 2.211800 37 H 9.280773 9.332472 7.031512 5.735912 5.864786 38 H 11.217817 10.982090 8.579881 7.388703 7.383596 39 H 13.428918 12.998998 10.608362 9.477529 9.303925 40 H 12.375943 11.388803 9.316964 8.419546 7.842938 41 H 9.910676 8.999345 6.900039 5.948164 5.403119 42 H 4.145446 2.666230 1.086402 2.176388 2.905331 43 H 3.904134 3.175195 1.093010 2.120656 3.560935 16 17 18 19 20 16 C 0.000000 17 C 1.346399 0.000000 18 C 2.412882 1.449174 0.000000 19 C 2.772629 2.381037 1.350105 0.000000 20 C 2.440541 2.730529 2.350641 1.335749 0.000000 21 C 2.639558 3.732618 4.055009 3.638353 2.644999 22 C 3.100670 4.135004 4.640743 4.578044 3.861060 23 C 4.748658 5.590626 6.309392 6.615120 6.126554 24 C 4.819031 5.536189 5.946437 6.131782 5.729516 25 C 6.055703 6.586880 6.802722 7.013093 6.772876 26 C 7.170850 7.702491 8.028230 8.334636 8.100240 27 C 8.359649 8.779425 8.969620 9.278815 9.146334 28 C 8.591946 8.893615 8.855863 9.086777 9.061191 29 C 7.695629 7.956703 7.770064 7.898779 7.903736 30 C 6.387290 6.753314 6.667322 6.772339 6.672592 31 C 9.948696 10.174085 10.050695 10.285787 10.334175 32 H 5.578830 6.238253 6.942968 6.575316 5.732031 33 H 5.522894 6.137557 6.035461 4.945710 3.930636 34 H 1.082035 2.111734 3.398049 3.854498 3.429506 35 H 3.307211 2.186114 1.088458 2.159838 3.326963 36 H 3.478968 4.385811 4.370755 3.695449 2.711813 37 H 5.577239 6.364102 7.170404 7.581897 7.136764 38 H 7.269787 7.892070 8.399086 8.758005 8.443288 39 H 9.244157 9.673905 9.935314 10.294850 10.154258 40 H 8.155983 8.314045 7.940699 7.994335 8.094205 41 H 5.796097 6.123128 5.882507 5.862755 5.782737 42 H 4.304695 5.246934 5.269343 4.266039 2.962063 43 H 4.680953 5.880311 6.294784 5.549970 4.219329 21 22 23 24 25 21 C 0.000000 22 C 1.477167 0.000000 23 C 3.889251 2.423867 0.000000 24 C 3.612198 2.217241 1.367359 0.000000 25 C 4.863779 3.588595 2.539925 1.475896 0.000000 26 C 6.093482 4.721477 3.029774 2.508576 1.400426 27 C 7.278748 5.973932 4.411039 3.779777 2.421908 28 C 7.450213 6.309383 5.210515 4.270787 2.795025 29 C 6.490132 5.520763 4.950542 3.765067 2.421801 30 C 5.130602 4.135888 3.768275 2.485925 1.399885 31 C 8.828396 7.727494 6.621907 5.706224 4.230476 32 H 6.305072 7.325904 9.050435 9.461614 10.889530 33 H 5.010976 6.462677 8.797728 8.609939 9.786184 34 H 2.962433 3.079645 4.315838 4.689644 6.018826 35 H 4.885749 5.277511 6.696548 6.245328 6.910025 36 H 1.085149 2.128414 4.478813 3.909862 4.946580 37 H 4.932031 3.482956 1.080080 2.210879 2.943506 38 H 6.288584 4.840966 2.738731 2.738035 2.162296 39 H 8.220179 6.865879 5.072858 4.653789 3.404694 40 H 6.950889 6.156504 5.889922 4.632646 3.404647 41 H 4.480538 3.741660 4.033800 2.677725 2.146986 42 H 2.758326 4.154015 6.487975 6.216950 7.367436 43 H 3.076748 4.111379 6.090002 6.144501 7.430216 26 27 28 29 30 26 C 0.000000 27 C 1.385496 0.000000 28 C 2.408201 1.399635 0.000000 29 C 2.787575 2.424985 1.399012 0.000000 30 C 2.412714 2.787789 2.408288 1.386058 0.000000 31 C 3.720298 2.454092 1.435451 2.454705 3.721207 32 H 11.919476 13.236894 13.612942 12.730750 11.357042 33 H 11.056855 12.181308 12.176434 11.041356 9.793465 34 H 6.989731 8.251538 8.657580 7.905263 6.578229 35 H 8.089064 8.909032 8.702719 7.626656 6.656719 36 H 6.250243 7.318871 7.319154 6.247703 4.960474 37 H 2.923961 4.254159 5.283863 5.303666 4.304001 38 H 1.084362 2.131415 3.384890 3.871775 3.401470 39 H 2.147084 1.083969 2.156780 3.406784 3.871741 40 H 3.871646 3.406913 2.156182 1.084078 2.147694 41 H 3.391946 3.871095 3.392903 2.145218 1.083344 42 H 8.609978 9.730144 9.774493 8.705212 7.438617 43 H 8.499068 9.723759 10.003971 9.119811 7.804732 31 32 33 34 35 31 C 0.000000 32 H 15.022032 0.000000 33 H 13.465220 4.165619 0.000000 34 H 10.045721 5.512746 6.079556 0.000000 35 H 9.807684 7.970496 7.032288 4.190614 0.000000 36 H 8.636887 6.876105 4.876302 3.971925 5.134430 37 H 6.623875 9.745312 9.775772 5.018073 7.497888 38 H 4.583490 11.783029 11.262556 6.928781 8.530872 39 H 2.674929 14.052491 13.153530 9.055638 9.862188 40 H 2.676014 13.196744 11.228204 8.488658 7.720303 41 H 4.597172 10.724705 8.921629 6.141162 5.903141 42 H 11.082165 5.194631 2.573150 4.781364 6.252550 43 H 11.366794 4.811001 3.530167 4.758718 7.315635 36 37 38 39 40 36 H 0.000000 37 H 5.551265 0.000000 38 H 6.588860 2.281172 0.000000 39 H 8.308938 4.708438 2.454804 0.000000 40 H 6.578144 6.321313 4.955816 4.301684 0.000000 41 H 4.180808 4.774855 4.295201 4.955050 2.476696 42 H 2.493433 7.494794 8.824065 10.685924 8.982904 43 H 3.217919 6.968936 8.504633 10.576000 9.575587 41 42 43 41 H 0.000000 42 H 6.643649 0.000000 43 H 7.204561 1.776966 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3250026 0.0642645 0.0618944 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.0115340229 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2862.9774130693 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ 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-94797.chk" B after Tr= -0.000316 0.000182 -0.000122 Rot= 1.000000 -0.000004 -0.000004 0.000007 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36561243. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 201. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2034 758. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 201. Iteration 1 A^-1*A deviation from orthogonality is 1.99D-15 for 3247 3197. Error on total polarization charges = 0.00838 SCF Done: E(RwB97XD) = -1754.31092691 A.U. after 7 cycles NFock= 7 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 -0.000007376 -0.000004142 0.000002876 2 9 0.000005332 -0.000001275 0.000000392 3 9 0.000004364 0.000000143 -0.000002115 4 8 0.000002429 -0.000012859 -0.000021282 5 1 -0.000001228 0.000004374 0.000017038 6 7 0.000011917 0.000013419 -0.000008017 7 7 -0.000003806 -0.000005696 0.000002917 8 7 -0.000002616 0.000005949 -0.000009605 9 7 0.000002800 0.000004422 0.000000954 10 7 -0.000015165 0.000004784 0.000001541 11 6 -0.000003345 -0.000003816 0.000017808 12 6 -0.000003273 0.000004554 -0.000003315 13 6 0.000010036 -0.000001517 -0.000001840 14 6 -0.000004638 0.000022102 0.000007048 15 6 0.000002969 -0.000015326 -0.000019099 16 6 0.000004114 0.000009662 0.000002328 17 6 -0.000013857 -0.000010207 -0.000003672 18 6 -0.000003523 0.000000929 0.000004679 19 6 0.000005942 0.000009343 -0.000008454 20 6 -0.000010766 -0.000008774 0.000012004 21 6 0.000007487 0.000000282 0.000009759 22 6 0.000006761 0.000004481 -0.000004198 23 6 0.000004825 -0.000004855 -0.000001563 24 6 -0.000003897 -0.000003179 0.000001144 25 6 -0.000000643 -0.000000583 -0.000001444 26 6 0.000001513 -0.000007694 -0.000001573 27 6 -0.000004711 -0.000003291 0.000007675 28 6 -0.000010743 -0.000000109 -0.000005573 29 6 -0.000000646 0.000009490 -0.000001118 30 6 0.000001006 0.000000752 0.000001837 31 6 0.000024262 -0.000012210 -0.000000566 32 1 0.000001833 0.000001914 0.000003367 33 1 -0.000001632 0.000000149 0.000003201 34 1 0.000002139 -0.000000726 -0.000000225 35 1 -0.000001630 -0.000004743 0.000000736 36 1 -0.000003866 0.000000249 -0.000001555 37 1 0.000003885 0.000000859 -0.000000448 38 1 0.000000983 0.000002604 0.000001840 39 1 0.000001353 -0.000001165 -0.000003255 40 1 -0.000002229 -0.000003023 -0.000001811 41 1 -0.000002525 -0.000000156 0.000001912 42 1 -0.000000451 -0.000000365 0.000000292 43 1 -0.000003384 0.000005252 -0.000000621 ------------------------------------------------------------------- Cartesian Forces: Max 0.000024262 RMS 0.000006943 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000022666 RMS 0.000003716 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= -9.12D-09 DEPred=-1.51D-08 R= 6.04D-01 Trust test= 6.04D-01 RLast= 1.74D-03 DXMaxT set to 1.80D-01 ITU= 0 0 0 0 0 0 1 1 1 1 1 1 1 1 -1 1 0 Eigenvalues --- 0.00132 0.00298 0.00863 0.01088 0.01111 Eigenvalues --- 0.01292 0.01452 0.01513 0.01690 0.01788 Eigenvalues --- 0.01827 0.01860 0.01922 0.02058 0.02098 Eigenvalues --- 0.02100 0.02149 0.02158 0.02172 0.02187 Eigenvalues --- 0.02188 0.02213 0.02216 0.02217 0.02339 Eigenvalues --- 0.02378 0.02397 0.02460 0.02489 0.02523 Eigenvalues --- 0.02647 0.02922 0.03037 0.03785 0.04363 Eigenvalues --- 0.04582 0.05110 0.05379 0.05805 0.06653 Eigenvalues --- 0.07487 0.08797 0.09168 0.10191 0.12052 Eigenvalues --- 0.12915 0.15477 0.15859 0.15978 0.15999 Eigenvalues --- 0.16001 0.16006 0.16012 0.16056 0.16214 Eigenvalues --- 0.16906 0.17219 0.17948 0.20372 0.20977 Eigenvalues --- 0.22014 0.22706 0.22839 0.23188 0.23525 Eigenvalues --- 0.23883 0.24148 0.24373 0.24675 0.24873 Eigenvalues --- 0.24991 0.25003 0.25514 0.25823 0.26806 Eigenvalues --- 0.28633 0.30140 0.30586 0.31081 0.32540 Eigenvalues --- 0.33129 0.33415 0.34435 0.34871 0.35000 Eigenvalues --- 0.35060 0.35141 0.35246 0.35328 0.35396 Eigenvalues --- 0.35420 0.35441 0.35584 0.35729 0.35785 Eigenvalues --- 0.35958 0.35971 0.37148 0.40077 0.40366 Eigenvalues --- 0.41956 0.42554 0.45247 0.45846 0.46528 Eigenvalues --- 0.46807 0.47355 0.47994 0.48796 0.49858 Eigenvalues --- 0.50660 0.51110 0.51279 0.52208 0.54345 Eigenvalues --- 0.55159 0.56312 0.57722 0.58353 0.60167 Eigenvalues --- 0.64287 0.70621 1.29105 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 17 16 15 14 13 12 11 10 9 8 RFO step: Lambda=-1.00044638D-08. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.15929 -0.15929 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00017231 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 3.29301 0.00001 -0.00000 0.00001 0.00001 3.29302 R2 3.24020 -0.00000 0.00000 -0.00001 -0.00000 3.24020 R3 2.53680 -0.00001 -0.00000 -0.00001 -0.00002 2.53679 R4 2.55218 0.00001 0.00001 0.00001 0.00002 2.55220 R5 1.84804 -0.00002 0.00000 -0.00001 -0.00001 1.84803 R6 2.60075 0.00001 -0.00000 0.00001 0.00001 2.60076 R7 2.55993 0.00001 -0.00000 0.00001 0.00001 2.55994 R8 2.49910 -0.00000 -0.00000 -0.00000 -0.00001 2.49909 R9 2.55995 -0.00000 0.00001 0.00000 0.00001 2.55996 R10 2.49650 -0.00001 0.00000 -0.00001 -0.00001 2.49649 R11 2.53354 -0.00000 0.00000 0.00000 0.00001 2.53355 R12 2.74558 -0.00001 0.00000 -0.00001 -0.00001 2.74557 R13 2.45941 0.00000 -0.00000 0.00000 0.00000 2.45941 R14 2.60204 0.00001 0.00000 0.00001 0.00001 2.60205 R15 2.19168 0.00001 0.00000 0.00000 0.00000 2.19168 R16 2.04129 -0.00000 0.00000 -0.00000 -0.00000 2.04129 R17 2.04008 -0.00000 -0.00000 -0.00000 -0.00000 2.04008 R18 2.86813 -0.00000 0.00001 0.00000 0.00001 2.86814 R19 2.05300 -0.00000 -0.00000 -0.00000 -0.00000 2.05300 R20 2.06549 -0.00000 -0.00000 -0.00001 -0.00001 2.06548 R21 2.96828 -0.00001 0.00001 -0.00005 -0.00004 2.96825 R22 2.77704 -0.00000 -0.00000 -0.00000 -0.00000 2.77704 R23 2.79646 -0.00000 -0.00000 -0.00000 -0.00000 2.79645 R24 2.77798 -0.00001 -0.00001 -0.00000 -0.00001 2.77797 R25 2.99328 0.00001 0.00001 0.00003 0.00003 2.99331 R26 2.54433 0.00000 0.00000 0.00000 0.00000 2.54433 R27 2.04475 -0.00000 -0.00000 -0.00000 -0.00000 2.04475 R28 2.73854 0.00001 -0.00000 0.00001 0.00001 2.73855 R29 2.55133 0.00001 0.00000 -0.00000 0.00000 2.55133 R30 2.05689 -0.00000 0.00000 -0.00000 -0.00000 2.05689 R31 2.52420 0.00000 0.00000 -0.00000 -0.00000 2.52420 R32 2.79144 -0.00000 -0.00000 -0.00000 -0.00001 2.79144 R33 2.05064 -0.00000 -0.00000 -0.00000 -0.00001 2.05063 R34 2.58393 0.00000 0.00000 -0.00000 -0.00000 2.58393 R35 2.04106 -0.00000 -0.00000 -0.00000 -0.00000 2.04105 R36 2.78904 0.00000 -0.00000 0.00000 -0.00000 2.78904 R37 2.64642 0.00000 0.00000 0.00000 0.00000 2.64643 R38 2.64540 0.00000 0.00000 0.00001 0.00001 2.64541 R39 2.61821 0.00000 -0.00000 -0.00000 -0.00000 2.61820 R40 2.04915 -0.00000 -0.00000 -0.00000 -0.00000 2.04914 R41 2.64493 0.00000 0.00000 0.00000 0.00001 2.64493 R42 2.04840 -0.00000 0.00000 -0.00000 -0.00000 2.04840 R43 2.64375 0.00000 0.00000 0.00000 0.00001 2.64375 R44 2.71261 -0.00000 -0.00000 -0.00001 -0.00001 2.71260 R45 2.61927 -0.00000 -0.00000 -0.00001 -0.00001 2.61926 R46 2.04861 -0.00000 0.00000 -0.00000 -0.00000 2.04861 R47 2.04722 -0.00000 -0.00000 -0.00000 -0.00000 2.04722 A1 1.55382 0.00000 0.00000 0.00000 0.00001 1.55382 A2 1.86581 0.00000 0.00000 0.00000 0.00000 1.86581 A3 1.79401 -0.00001 0.00001 -0.00000 0.00000 1.79401 A4 1.79335 -0.00001 0.00001 -0.00001 -0.00000 1.79335 A5 1.90973 0.00001 -0.00001 0.00001 0.00000 1.90973 A6 2.09555 -0.00001 -0.00000 -0.00002 -0.00002 2.09553 A7 2.27765 0.00000 0.00001 0.00001 0.00002 2.27767 A8 1.94989 -0.00000 -0.00000 0.00000 0.00000 1.94989 A9 2.00090 0.00001 -0.00001 0.00001 -0.00000 2.00090 A10 2.15846 -0.00000 0.00001 0.00000 0.00001 2.15846 A11 2.12383 -0.00001 0.00000 -0.00001 -0.00001 2.12383 A12 1.92675 -0.00000 -0.00000 -0.00000 -0.00000 1.92675 A13 2.21226 0.00000 0.00000 0.00001 0.00002 2.21228 A14 2.14417 -0.00000 -0.00000 -0.00001 -0.00001 2.14416 A15 1.92576 -0.00001 0.00000 -0.00003 -0.00002 1.92573 A16 1.88880 0.00000 0.00000 0.00001 0.00001 1.88881 A17 1.90499 0.00000 -0.00000 0.00001 0.00001 1.90501 A18 1.96048 0.00000 0.00000 0.00001 0.00001 1.96050 A19 1.87662 0.00000 -0.00001 -0.00001 -0.00002 1.87661 A20 1.90663 -0.00000 -0.00000 0.00000 0.00000 1.90664 A21 1.97506 -0.00000 0.00000 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2.13165 -0.00001 -0.00001 0.00000 -0.00001 2.13165 A41 2.06234 -0.00001 -0.00000 -0.00001 -0.00001 2.06234 A42 2.11705 0.00000 -0.00001 0.00000 -0.00000 2.11705 A43 2.09816 0.00001 0.00001 -0.00000 0.00001 2.09816 A44 2.19271 0.00000 -0.00000 0.00000 -0.00000 2.19271 A45 2.02817 -0.00000 0.00000 0.00001 0.00001 2.02818 A46 2.13283 0.00000 0.00001 0.00001 0.00001 2.13284 A47 1.92910 0.00000 0.00000 0.00001 0.00001 1.92910 A48 1.94457 -0.00000 -0.00000 -0.00000 -0.00001 1.94456 A49 1.99224 -0.00000 -0.00000 -0.00001 -0.00001 1.99224 A50 2.19574 0.00000 -0.00000 0.00000 0.00000 2.19574 A51 2.09510 0.00000 0.00000 0.00000 0.00000 2.09511 A52 1.93200 0.00000 -0.00000 -0.00000 -0.00000 1.93200 A53 2.10273 -0.00000 0.00000 0.00001 0.00001 2.10274 A54 2.24839 -0.00000 -0.00000 -0.00000 -0.00001 2.24838 A55 1.99678 0.00000 0.00000 0.00000 0.00000 1.99678 A56 2.07776 0.00000 0.00000 0.00000 0.00000 2.07776 A57 2.20861 -0.00000 -0.00000 -0.00000 -0.00001 2.20860 A58 2.11876 -0.00000 -0.00000 -0.00000 -0.00000 2.11876 A59 2.08764 0.00000 -0.00000 0.00000 0.00000 2.08764 A60 2.07678 0.00000 0.00000 0.00000 0.00000 2.07678 A61 2.10771 -0.00000 -0.00000 -0.00000 -0.00000 2.10770 A62 2.10199 0.00000 -0.00000 0.00001 0.00001 2.10199 A63 2.07343 -0.00000 0.00000 -0.00000 -0.00000 2.07342 A64 2.08894 -0.00000 -0.00000 -0.00000 -0.00000 2.08894 A65 2.09961 -0.00000 0.00000 -0.00000 -0.00000 2.09961 A66 2.09461 0.00000 -0.00000 0.00001 0.00001 2.09462 A67 2.09623 0.00000 -0.00000 0.00001 0.00001 2.09624 A68 2.09266 -0.00000 -0.00000 -0.00000 -0.00001 2.09266 A69 2.09428 -0.00000 0.00000 -0.00000 -0.00000 2.09428 A70 2.08915 -0.00000 0.00000 -0.00001 -0.00001 2.08914 A71 2.09440 0.00000 -0.00000 0.00001 0.00001 2.09441 A72 2.09963 0.00000 0.00000 0.00000 0.00000 2.09963 A73 2.10753 0.00000 -0.00000 0.00000 0.00000 2.10753 A74 2.07911 0.00000 0.00000 0.00000 0.00000 2.07912 A75 2.09655 -0.00000 0.00000 -0.00001 -0.00000 2.09654 A76 3.14127 0.00000 0.00000 0.00001 0.00001 3.14128 A77 3.14195 -0.00002 0.00008 -0.00053 -0.00045 3.14150 D1 0.00757 -0.00000 0.00002 -0.00002 -0.00001 0.00756 D2 3.13401 -0.00000 0.00001 -0.00002 -0.00000 3.13400 D3 -0.00859 0.00000 -0.00002 0.00003 0.00001 -0.00858 D4 3.12218 0.00000 -0.00000 0.00002 0.00001 3.12219 D5 -0.84973 0.00000 0.00003 0.00002 0.00005 -0.84967 D6 1.68650 -0.00000 0.00003 0.00000 0.00003 1.68653 D7 2.90936 0.00000 0.00003 0.00003 0.00005 2.90942 D8 -0.00810 -0.00000 -0.00000 -0.00006 -0.00006 -0.00816 D9 3.13419 -0.00000 0.00000 -0.00002 -0.00002 3.13417 D10 0.00723 0.00000 0.00000 0.00007 0.00007 0.00730 D11 -3.13089 -0.00000 -0.00001 0.00000 -0.00001 -3.13090 D12 -0.00063 0.00000 0.00000 0.00002 0.00002 -0.00061 D13 3.11936 0.00000 -0.00002 0.00003 0.00001 3.11937 D14 0.00552 0.00000 0.00000 0.00003 0.00003 0.00555 D15 -3.13674 -0.00000 -0.00000 -0.00002 -0.00002 -3.13676 D16 -0.00441 -0.00000 -0.00000 -0.00006 -0.00006 -0.00447 D17 3.13387 0.00000 0.00001 0.00001 0.00002 3.13388 D18 -3.12142 -0.00000 0.00002 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0.00004 0.00005 -0.90401 D37 2.88466 0.00000 0.00001 0.00007 0.00008 2.88474 D38 1.57940 -0.00000 0.00001 0.00004 0.00005 1.57945 D39 -0.03448 0.00000 -0.00001 0.00004 0.00003 -0.03445 D40 -2.58426 0.00000 -0.00002 -0.00001 -0.00003 -2.58429 D41 2.44875 -0.00000 -0.00001 0.00001 -0.00000 2.44875 D42 -0.10103 -0.00000 -0.00002 -0.00004 -0.00006 -0.10110 D43 0.07857 -0.00000 0.00001 -0.00000 0.00001 0.07858 D44 2.67203 -0.00000 0.00000 0.00001 0.00001 2.67205 D45 -2.39385 -0.00000 0.00001 0.00000 0.00001 -2.39383 D46 0.19962 0.00000 -0.00000 0.00002 0.00002 0.19964 D47 -2.89613 0.00000 0.00000 -0.00007 -0.00007 -2.89620 D48 0.26237 0.00000 0.00000 -0.00007 -0.00006 0.26231 D49 -0.27478 0.00000 0.00002 -0.00003 -0.00001 -0.27479 D50 2.88372 0.00000 0.00002 -0.00002 -0.00001 2.88372 D51 2.28155 -0.00000 0.00001 -0.00009 -0.00008 2.28147 D52 -0.84314 -0.00000 0.00001 -0.00008 -0.00007 -0.84321 D53 0.05869 0.00000 -0.00002 0.00010 0.00008 0.05877 D54 3.08791 0.00000 -0.00000 0.00007 0.00007 3.08798 D55 -2.51430 0.00000 -0.00003 0.00005 0.00002 -2.51428 D56 0.51492 -0.00000 -0.00001 0.00001 0.00000 0.51492 D57 1.21931 0.00000 -0.00003 0.00010 0.00007 1.21938 D58 -2.03466 -0.00000 -0.00001 0.00007 0.00006 -2.03460 D59 -0.22446 0.00000 -0.00001 0.00005 0.00004 -0.22442 D60 -2.56590 0.00000 -0.00001 0.00004 0.00003 -2.56587 D61 2.28277 0.00000 -0.00001 -0.00001 -0.00002 2.28275 D62 -0.05867 -0.00000 -0.00001 -0.00002 -0.00003 -0.05870 D63 3.13204 -0.00000 -0.00001 -0.00000 -0.00001 3.13203 D64 -0.20394 0.00000 -0.00001 0.00001 0.00000 -0.20394 D65 -0.02666 -0.00000 -0.00001 -0.00001 -0.00002 -0.02667 D66 2.92055 0.00000 -0.00001 0.00000 -0.00000 2.92054 D67 -2.83776 0.00000 -0.00001 0.00004 0.00004 -2.83772 D68 0.48446 0.00000 -0.00002 0.00004 0.00002 0.48448 D69 0.49450 0.00000 -0.00001 0.00003 0.00002 0.49452 D70 -2.46647 -0.00000 -0.00002 0.00003 0.00001 -2.46646 D71 -0.25970 -0.00000 0.00001 -0.00005 -0.00004 -0.25974 D72 2.68912 -0.00000 0.00003 -0.00005 -0.00002 2.68910 D73 2.77072 0.00000 0.00002 -0.00001 0.00001 2.77073 D74 -0.25491 0.00000 -0.00000 0.00003 0.00002 -0.25489 D75 -0.06856 -0.00000 -0.00007 -0.00012 -0.00019 -0.06875 D76 3.05706 0.00000 -0.00007 -0.00011 -0.00019 3.05687 D77 1.26388 -0.00000 -0.00006 -0.00015 -0.00022 1.26367 D78 -1.89368 -0.00000 -0.00007 -0.00014 -0.00021 -1.89389 D79 -2.68401 -0.00000 -0.00006 -0.00014 -0.00020 -2.68421 D80 0.44161 -0.00000 -0.00006 -0.00013 -0.00019 0.44142 D81 0.00828 -0.00000 0.00002 -0.00003 -0.00001 0.00827 D82 3.13970 -0.00000 0.00001 -0.00001 0.00000 3.13970 D83 -3.12134 -0.00000 0.00000 -0.00002 -0.00001 -3.12135 D84 0.01008 0.00000 -0.00000 0.00000 -0.00000 0.01008 D85 -2.95286 -0.00000 -0.00002 -0.00003 -0.00005 -2.95291 D86 0.18920 -0.00000 -0.00002 -0.00003 -0.00005 0.18915 D87 0.19933 -0.00000 -0.00001 -0.00005 -0.00006 0.19927 D88 -2.94180 -0.00000 -0.00001 -0.00005 -0.00006 -2.94186 D89 -3.13227 -0.00000 0.00000 -0.00000 0.00000 -3.13227 D90 0.02186 -0.00000 0.00000 -0.00001 -0.00001 0.02185 D91 0.00886 0.00000 -0.00000 0.00000 -0.00000 0.00886 D92 -3.12020 -0.00000 -0.00000 -0.00000 -0.00001 -3.12021 D93 3.13424 0.00000 -0.00000 0.00000 0.00000 3.13424 D94 -0.00635 0.00000 -0.00000 0.00000 0.00000 -0.00634 D95 -0.00690 -0.00000 0.00000 0.00000 0.00000 -0.00690 D96 3.13570 0.00000 0.00000 0.00000 0.00000 3.13571 D97 -0.00478 -0.00000 0.00000 -0.00001 -0.00001 -0.00478 D98 -3.14010 0.00000 -0.00000 0.00000 -0.00000 -3.14010 D99 3.12449 -0.00000 0.00000 -0.00000 0.00000 3.12449 D100 -0.01083 0.00000 -0.00000 0.00000 0.00000 -0.01083 D101 -0.00137 0.00000 -0.00000 0.00001 0.00001 -0.00136 D102 -3.13956 0.00000 -0.00000 0.00002 0.00002 -3.13954 D103 3.13397 0.00000 0.00000 0.00001 0.00001 3.13398 D104 -0.00422 0.00000 -0.00000 0.00002 0.00001 -0.00421 D105 0.00329 -0.00000 0.00000 -0.00001 -0.00001 0.00328 D106 -3.14002 -0.00000 0.00000 -0.00000 -0.00000 -3.14003 D107 3.14148 -0.00000 0.00000 -0.00002 -0.00002 3.14147 D108 -0.00183 -0.00000 0.00000 -0.00001 -0.00001 -0.00185 D109 0.00090 0.00000 -0.00000 0.00001 0.00000 0.00090 D110 3.14147 0.00000 -0.00000 0.00000 0.00000 3.14147 D111 -3.13896 -0.00000 0.00000 -0.00000 -0.00000 -3.13897 D112 0.00161 -0.00000 0.00000 -0.00001 -0.00001 0.00160 Item Value Threshold Converged? Maximum Force 0.000023 0.000002 NO RMS Force 0.000004 0.000001 NO Maximum Displacement 0.000828 0.000006 NO RMS Displacement 0.000172 0.000004 NO Predicted change in Energy=-8.719266D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.699142 5.255406 7.297203 2 9 0 -1.098312 8.021284 3.889778 3 9 0 3.916584 9.708230 4.006346 4 8 0 3.114663 5.639107 4.848308 5 1 0 3.293302 5.419489 3.912248 6 7 0 5.245276 7.458513 0.932203 7 7 0 4.379009 6.033925 2.446444 8 7 0 4.970256 7.081946 3.068711 9 7 0 2.057654 7.509820 8.469811 10 7 0 -0.508427 9.397839 15.390119 11 6 0 4.567827 6.309405 1.168269 12 6 0 5.475657 7.918119 2.150642 13 6 0 4.955369 7.170171 4.518849 14 6 0 3.553434 6.928231 5.047648 15 6 0 2.441621 8.032774 4.942563 16 6 0 1.081413 7.560900 4.600458 17 6 0 0.136110 8.437979 4.213250 18 6 0 0.376616 9.857679 4.376745 19 6 0 1.665230 10.258762 4.339389 20 6 0 2.680683 9.398612 4.454363 21 6 0 3.101331 7.550904 6.299624 22 6 0 2.320717 6.882140 7.360478 23 6 0 1.044591 5.475639 8.866613 24 6 0 1.334052 6.725393 9.339896 25 6 0 0.939491 7.282781 10.648296 26 6 0 0.403699 6.470720 11.655610 27 6 0 0.027482 7.009737 12.875248 28 6 0 0.189440 8.380548 13.106844 29 6 0 0.730288 9.201338 12.111340 30 6 0 1.100967 8.651403 10.894248 31 6 0 -0.196456 8.943393 14.369695 32 1 0 4.204030 5.657478 0.387573 33 1 0 5.989534 8.831385 2.410129 34 1 0 0.851212 6.506646 4.680168 35 1 0 -0.453917 10.488827 4.687563 36 1 0 3.741658 8.326100 6.707785 37 1 0 0.482073 4.685272 9.341441 38 1 0 0.286836 5.404343 11.497443 39 1 0 -0.385158 6.373970 13.650176 40 1 0 0.856325 10.262617 12.293073 41 1 0 1.520362 9.280649 10.118498 42 1 0 5.341508 8.144815 4.803859 43 1 0 5.601828 6.391706 4.932058 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.204458 0.000000 3 F 5.964431 5.292311 0.000000 4 O 2.854472 4.933833 4.231990 0.000000 5 H 3.745156 5.104519 4.334817 0.977933 0.000000 6 N 7.611963 7.021757 4.034478 4.815146 4.104691 7 N 5.596217 6.002820 4.018414 2.742882 1.924805 8 N 5.649476 6.195484 2.981066 2.948216 2.507488 9 N 2.566306 5.585554 5.311417 4.210953 5.164078 10 N 9.355661 11.597444 12.217501 11.763699 12.728784 11 C 6.848657 6.514773 4.475579 4.012938 3.153694 12 C 6.916588 6.800904 3.013112 4.248010 3.756206 13 C 4.689199 6.145500 2.789888 2.416795 2.489040 14 C 3.361137 4.916723 2.990750 1.376262 1.906071 15 C 3.716097 3.693184 2.420573 2.488274 2.935331 16 C 3.601296 2.338422 3.605855 2.808705 3.154636 17 C 4.699214 1.342410 3.993536 4.136274 4.378326 18 C 5.608838 2.405181 3.562429 5.051299 5.331073 19 C 5.812348 3.584078 2.341495 4.868374 5.123635 20 C 5.119700 4.061599 1.350568 3.804919 4.062341 21 C 2.868904 4.864731 3.252355 2.400305 3.206142 22 C 1.742591 5.003315 4.667309 2.913156 3.869827 23 C 1.714639 5.986754 7.055874 4.523129 5.441101 24 C 2.542981 6.107333 6.634271 4.952268 5.916369 25 C 3.989629 7.097576 7.672117 6.408814 7.374729 26 C 4.706472 8.060300 9.018485 7.374298 8.331540 27 C 6.081670 9.112042 10.053079 8.708678 9.671083 28 C 6.767395 9.313521 9.923376 9.180187 10.146055 29 C 6.299601 8.504727 8.723551 8.433645 9.385976 30 C 4.982905 7.368614 7.515835 7.048566 7.999995 31 C 8.198457 10.558991 11.175915 10.608423 11.573872 32 H 7.360646 6.779959 5.439369 4.591863 3.648204 33 H 7.421495 7.285820 2.759327 4.939659 4.600768 34 H 3.022162 2.592197 4.483378 2.429837 2.781262 35 H 6.231740 2.672166 4.491622 6.023320 6.351453 36 H 3.734762 5.608866 3.039515 3.327267 4.057640 37 H 2.446471 6.583860 8.092541 5.294202 6.157777 38 H 4.433825 8.163552 9.370968 7.229295 8.159304 39 H 6.779068 9.924092 11.073650 9.500613 10.453198 40 H 7.123287 8.914008 8.851122 9.049942 9.981632 41 H 4.918765 6.873166 6.578990 6.601327 7.521264 42 H 5.275631 6.505542 2.260686 3.352519 3.523851 43 H 4.702769 6.973790 3.833579 2.599886 2.704535 6 7 8 9 10 6 N 0.000000 7 N 2.252287 0.000000 8 N 2.186803 1.354673 0.000000 9 N 8.184077 6.621776 6.151278 0.000000 10 N 15.681117 14.238738 13.681974 7.618401 0.000000 11 C 1.354664 1.321087 2.090562 7.813737 15.413234 12 C 1.322463 2.200074 1.340696 7.195926 14.604197 13 C 3.609878 2.432717 1.452895 4.911437 12.369320 14 C 4.481118 2.871867 2.438689 3.779790 11.382635 15 C 4.926789 3.738915 3.287764 3.586417 10.941554 16 C 5.550165 4.224401 4.206988 3.990934 11.059779 17 C 6.150464 5.186836 5.149540 4.761525 11.236510 18 C 6.428431 5.862278 5.524235 5.009143 11.058442 19 C 5.680409 5.366292 4.757098 4.977054 11.295335 20 C 4.769354 4.270500 3.539649 4.481019 11.391277 21 C 5.780506 4.333669 3.761861 2.408457 9.953824 22 C 7.085758 5.394791 5.047697 1.301463 8.877383 23 C 9.194151 7.255935 7.183783 2.306868 7.768632 24 C 9.301852 7.567667 7.257884 1.376944 6.865995 25 C 10.628882 8.981108 8.587055 2.459193 5.390253 26 C 11.807120 10.040051 9.744839 3.736925 4.831827 27 C 13.040824 11.342308 10.982003 4.876428 3.509245 28 C 13.214897 11.692017 11.194046 5.074491 2.595235 29 C 12.181776 10.805364 10.209715 4.228932 3.510473 30 C 10.855442 9.431975 8.869815 2.845409 4.833236 31 C 14.573384 13.098237 12.564718 6.476478 1.159789 32 H 2.150474 2.100304 3.131247 8.565084 16.163969 33 H 2.150108 3.228141 2.129130 7.343430 14.526682 34 H 5.853298 4.202183 4.460302 4.101616 11.176344 35 H 7.467686 6.944490 6.606752 5.430274 10.758157 36 H 6.030831 4.880504 4.037355 2.570393 9.725984 37 H 10.054564 8.034050 8.076818 3.349667 7.731487 38 H 11.850318 9.953031 9.787354 4.090890 5.633239 39 H 13.950802 12.179349 11.880618 5.838978 3.490900 40 H 12.497810 11.280392 10.589143 4.861934 3.493148 41 H 10.078848 8.807582 8.150801 2.478444 5.649752 42 H 3.933191 3.307517 2.068395 4.962471 12.159799 43 H 4.155003 2.793130 2.085037 5.130989 12.479707 11 12 13 14 15 11 C 0.000000 12 C 2.092169 0.000000 13 C 3.481019 2.537426 0.000000 14 C 4.057279 3.614894 1.517756 0.000000 15 C 4.662194 4.124724 2.691198 1.570728 0.000000 16 C 5.049875 5.043667 3.894465 2.590586 1.479819 17 C 5.782979 5.747640 4.992592 3.828010 2.451830 18 C 6.360095 5.892168 5.311108 4.373093 2.813303 19 C 5.837679 4.978813 4.516261 3.893505 2.433439 20 C 4.889062 3.912910 3.185012 2.686348 1.470036 21 C 5.479300 4.794405 2.598764 1.469545 1.583991 22 C 6.612184 6.178130 3.885770 2.621240 2.680464 23 C 8.507223 8.408586 6.088405 4.794665 4.887616 24 C 8.798059 8.382175 6.046012 4.836342 4.719374 25 C 10.197215 9.653526 7.328716 6.190772 5.947627 26 C 11.284960 10.870333 8.493544 7.334529 7.187359 27 C 12.576110 12.063371 9.702536 8.585471 8.354768 28 C 12.883690 12.173589 9.896097 8.853040 8.476363 29 C 11.951601 11.107685 8.923164 7.939327 7.462276 30 C 10.587669 9.804400 7.595799 6.570133 6.132096 31 C 14.279844 13.510341 11.257210 10.248079 9.831556 32 H 1.080205 3.136231 4.463203 4.873846 5.431026 33 H 3.150214 1.079564 2.876774 4.063629 4.431556 34 H 5.117183 5.456762 4.160576 2.759489 2.219756 35 H 7.420977 6.942935 6.348410 5.372743 3.805439 36 H 5.952802 4.892929 2.756938 2.178422 2.211819 37 H 9.280729 9.332458 7.031536 5.735921 5.864786 38 H 11.217747 10.982059 8.579867 7.388691 7.383643 39 H 13.428858 12.998955 10.608313 9.477510 9.304022 40 H 12.375960 11.388757 9.316863 8.419543 7.843172 41 H 9.910698 8.999309 6.899961 5.948174 5.403352 42 H 4.145458 2.666261 1.086400 2.176400 2.905363 43 H 3.904106 3.175238 1.093005 2.120646 3.560916 16 17 18 19 20 16 C 0.000000 17 C 1.346400 0.000000 18 C 2.412878 1.449180 0.000000 19 C 2.772626 2.381044 1.350106 0.000000 20 C 2.440532 2.730532 2.350636 1.335748 0.000000 21 C 2.639571 3.732612 4.054965 3.638324 2.644987 22 C 3.100694 4.134995 4.640692 4.578014 3.861051 23 C 4.748658 5.590579 6.309308 6.615074 6.126538 24 C 4.819147 5.536291 5.946492 6.131839 5.729569 25 C 6.055893 6.587087 6.802887 7.013235 6.772983 26 C 7.170981 7.702625 8.028331 8.334735 8.100320 27 C 8.359827 8.779629 8.969794 9.278969 9.146448 28 C 8.592208 8.893939 8.856160 9.087018 9.061356 29 C 7.695952 7.957109 7.770445 7.899081 7.903939 30 C 6.387595 6.753683 6.667655 6.772604 6.672776 31 C 9.948982 10.174450 10.051039 10.286064 10.334359 32 H 5.578722 6.238185 6.942930 6.575269 5.731967 33 H 5.522800 6.137474 6.035371 4.945609 3.930538 34 H 1.082034 2.111736 3.398047 3.854494 3.429493 35 H 3.307201 2.186111 1.088458 2.159847 3.326961 36 H 3.478974 4.385795 4.370696 3.695407 2.711800 37 H 5.577219 6.364027 7.170294 7.581832 7.136736 38 H 7.269835 7.892093 8.399083 8.758030 8.443321 39 H 9.244297 9.674059 9.935444 10.294972 10.154350 40 H 8.156363 8.314538 7.941180 7.994712 8.094453 41 H 5.796463 6.123578 5.882928 5.863087 5.782966 42 H 4.304734 5.246992 5.269390 4.266090 2.962118 43 H 4.680932 5.880305 6.294774 5.549972 4.219332 21 22 23 24 25 21 C 0.000000 22 C 1.477165 0.000000 23 C 3.889259 2.423878 0.000000 24 C 3.612202 2.217245 1.367359 0.000000 25 C 4.863784 3.588599 2.539921 1.475895 0.000000 26 C 6.093489 4.721482 3.029759 2.508575 1.400428 27 C 7.278753 5.973935 4.411023 3.779773 2.421906 28 C 7.450212 6.309381 5.210502 4.270780 2.795018 29 C 6.490133 5.520764 4.950543 3.765067 2.421803 30 C 5.130607 4.135893 3.768283 2.485931 1.399891 31 C 8.828391 7.727487 6.621891 5.706212 4.230464 32 H 6.305025 7.325849 9.050371 9.461570 10.889501 33 H 5.010940 6.462641 8.797708 8.609901 9.786138 34 H 2.962456 3.079692 4.315865 4.689782 6.019030 35 H 4.885685 5.277429 6.696420 6.245356 6.910185 36 H 1.085147 2.128404 4.478821 3.909839 4.946542 37 H 4.932040 3.482967 1.080079 2.210875 2.943494 38 H 6.288595 4.840975 2.738712 2.738036 2.162299 39 H 8.220182 6.865879 5.072835 4.653782 3.404690 40 H 6.950890 6.156505 5.889926 4.632647 3.404648 41 H 4.480545 3.741669 4.033816 2.677735 2.146992 42 H 2.758339 4.154013 6.487986 6.216920 7.367381 43 H 3.076761 4.111379 6.090016 6.144453 7.430126 26 27 28 29 30 26 C 0.000000 27 C 1.385494 0.000000 28 C 2.408200 1.399639 0.000000 29 C 2.787584 2.424996 1.399015 0.000000 30 C 2.412723 2.787794 2.408283 1.386054 0.000000 31 C 3.720289 2.454088 1.435446 2.454702 3.721196 32 H 11.919418 13.236849 13.612930 12.730771 11.357059 33 H 11.056818 12.181263 12.176372 11.041287 9.793403 34 H 6.989875 8.251725 8.657847 7.905587 6.578537 35 H 8.089152 8.909208 8.703048 7.627085 6.657081 36 H 6.250231 7.318846 7.319096 6.247623 4.960397 37 H 2.923927 4.254126 5.283839 5.303660 4.304003 38 H 1.084359 2.131409 3.384886 3.871782 3.401478 39 H 2.147079 1.083968 2.156787 3.406795 3.871745 40 H 3.871654 3.406924 2.156187 1.084077 2.147689 41 H 3.391954 3.871098 3.392896 2.145210 1.083342 42 H 8.609939 9.730087 9.774402 8.705106 7.438525 43 H 8.498996 9.723659 10.003827 9.119650 7.804594 31 32 33 34 35 31 C 0.000000 32 H 15.022025 0.000000 33 H 13.465149 4.165626 0.000000 34 H 10.046008 5.512608 6.079460 0.000000 35 H 9.808076 7.970465 7.032203 4.190606 0.000000 36 H 8.636820 6.876075 4.876280 3.971942 5.134348 37 H 6.623847 9.745250 9.775759 5.018081 7.497727 38 H 4.583479 11.782940 11.262533 6.928840 8.530836 39 H 2.674931 14.052424 13.153488 9.055786 9.862313 40 H 2.676016 13.196793 11.228127 8.489032 7.720861 41 H 4.597160 10.724753 8.921563 6.141522 5.903604 42 H 11.082057 5.194639 2.573181 4.781386 6.252588 43 H 11.366626 4.810953 3.530224 4.758678 7.315615 36 37 38 39 40 36 H 0.000000 37 H 5.551277 0.000000 38 H 6.588876 2.281124 0.000000 39 H 8.308924 4.708396 2.454794 0.000000 40 H 6.578045 6.321311 4.955822 4.301695 0.000000 41 H 4.180703 4.774867 4.295209 4.955052 2.476687 42 H 2.493455 7.494812 8.824056 10.685875 8.982776 43 H 3.217968 6.968964 8.504604 10.575911 9.575400 41 42 43 41 H 0.000000 42 H 6.643543 0.000000 43 H 7.204409 1.776963 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3250013 0.0642635 0.0618945 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.0130155084 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2862.9788944466 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ 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-94797.chk" B after Tr= -0.000067 0.000014 -0.000024 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= 36561243. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 739. Iteration 1 A*A^-1 deviation from orthogonality is 2.52D-15 for 2357 1847. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 739. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 1807 1314. Error on total polarization charges = 0.00838 SCF Done: E(RwB97XD) = -1754.31092692 A.U. after 5 cycles NFock= 5 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 -0.000004635 -0.000005476 0.000001465 2 9 0.000000983 -0.000003704 0.000000081 3 9 -0.000000716 -0.000000398 0.000000498 4 8 0.000003245 -0.000011534 -0.000012763 5 1 -0.000001499 0.000004900 0.000011722 6 7 0.000000772 0.000016040 -0.000012449 7 7 -0.000001769 -0.000002085 0.000003996 8 7 -0.000005103 0.000004245 -0.000011907 9 7 0.000000553 0.000002934 0.000003360 10 7 0.000000628 0.000000729 0.000005662 11 6 0.000004976 -0.000003829 0.000017018 12 6 0.000004507 -0.000005056 0.000002958 13 6 0.000002359 -0.000000046 -0.000001694 14 6 -0.000001284 0.000017869 0.000003608 15 6 0.000001387 -0.000011179 -0.000013191 16 6 0.000000973 0.000007434 0.000001524 17 6 -0.000004758 -0.000005145 -0.000001801 18 6 -0.000003963 -0.000002015 0.000002536 19 6 0.000003577 0.000008832 -0.000006180 20 6 -0.000004000 -0.000005149 0.000007279 21 6 0.000003155 -0.000002046 0.000009246 22 6 0.000004465 0.000001627 -0.000002758 23 6 0.000005015 -0.000000919 -0.000002604 24 6 -0.000001079 -0.000000823 0.000000751 25 6 0.000000057 0.000001991 -0.000000890 26 6 0.000001400 -0.000004670 -0.000004309 27 6 -0.000002217 0.000000870 0.000008131 28 6 0.000002552 -0.000004545 -0.000001780 29 6 -0.000000982 0.000006514 0.000003115 30 6 -0.000000577 -0.000004929 -0.000001544 31 6 -0.000006762 -0.000003768 -0.000007447 32 1 0.000001575 0.000002270 0.000001844 33 1 -0.000001365 0.000001373 0.000001784 34 1 0.000001542 -0.000001022 -0.000000933 35 1 -0.000000800 -0.000003399 0.000000689 36 1 -0.000002755 0.000001569 -0.000001775 37 1 0.000003368 -0.000000270 -0.000001115 38 1 0.000000926 0.000001287 0.000001104 39 1 0.000001421 -0.000000957 -0.000001920 40 1 -0.000002029 -0.000002818 -0.000001055 41 1 -0.000002083 -0.000000059 0.000000423 42 1 -0.000000871 0.000001439 0.000000275 43 1 -0.000000188 0.000003916 -0.000000955 ------------------------------------------------------------------- Cartesian Forces: Max 0.000017869 RMS 0.000004997 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000012593 RMS 0.000002554 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= -8.32D-09 DEPred=-8.72D-09 R= 9.54D-01 Trust test= 9.54D-01 RLast= 7.81D-04 DXMaxT set to 1.80D-01 ITU= 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 -1 1 0 Eigenvalues --- 0.00150 0.00273 0.00796 0.01087 0.01107 Eigenvalues --- 0.01297 0.01453 0.01510 0.01684 0.01788 Eigenvalues --- 0.01833 0.01864 0.01933 0.02086 0.02099 Eigenvalues --- 0.02100 0.02150 0.02158 0.02171 0.02187 Eigenvalues --- 0.02188 0.02213 0.02216 0.02217 0.02327 Eigenvalues --- 0.02385 0.02401 0.02427 0.02493 0.02524 Eigenvalues --- 0.02614 0.02946 0.03102 0.04402 0.04574 Eigenvalues --- 0.04886 0.05226 0.05749 0.06316 0.06870 Eigenvalues --- 0.07557 0.08559 0.09191 0.10059 0.12096 Eigenvalues --- 0.12984 0.15504 0.15857 0.15972 0.15990 Eigenvalues --- 0.15999 0.16001 0.16007 0.16024 0.16088 Eigenvalues --- 0.16748 0.17272 0.17927 0.20382 0.20909 Eigenvalues --- 0.22009 0.22661 0.22791 0.22952 0.23587 Eigenvalues --- 0.23851 0.24031 0.24370 0.24662 0.24890 Eigenvalues --- 0.24997 0.25004 0.25610 0.25839 0.26850 Eigenvalues --- 0.28721 0.30041 0.30588 0.31186 0.32809 Eigenvalues --- 0.33274 0.33537 0.34448 0.34930 0.35018 Eigenvalues --- 0.35082 0.35119 0.35240 0.35328 0.35395 Eigenvalues --- 0.35421 0.35434 0.35573 0.35743 0.35794 Eigenvalues --- 0.35956 0.35985 0.36950 0.39881 0.40527 Eigenvalues --- 0.41951 0.42554 0.45566 0.45898 0.46420 Eigenvalues --- 0.46659 0.47774 0.48121 0.48931 0.49939 Eigenvalues --- 0.50378 0.51177 0.51631 0.52116 0.54220 Eigenvalues --- 0.55554 0.56090 0.57558 0.57885 0.60416 Eigenvalues --- 0.64297 0.71932 1.28618 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 18 17 16 15 14 13 12 11 10 9 RFO step: Lambda=-3.68205222D-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: 1.39242 -0.39242 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00012273 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 3.29302 0.00000 0.00000 0.00001 0.00002 3.29304 R2 3.24020 -0.00000 -0.00000 -0.00001 -0.00001 3.24019 R3 2.53679 -0.00000 -0.00001 -0.00001 -0.00001 2.53678 R4 2.55220 0.00000 0.00001 0.00000 0.00001 2.55221 R5 1.84803 -0.00001 -0.00000 -0.00001 -0.00002 1.84801 R6 2.60076 0.00001 0.00000 0.00001 0.00002 2.60077 R7 2.55994 0.00001 0.00000 0.00001 0.00002 2.55996 R8 2.49909 -0.00000 -0.00000 0.00000 -0.00000 2.49909 R9 2.55996 -0.00001 0.00000 -0.00000 -0.00000 2.55996 R10 2.49649 -0.00001 -0.00000 -0.00001 -0.00001 2.49648 R11 2.53355 -0.00000 0.00000 -0.00000 -0.00000 2.53355 R12 2.74557 -0.00000 -0.00000 -0.00000 -0.00000 2.74557 R13 2.45941 0.00000 0.00000 0.00000 0.00000 2.45941 R14 2.60205 0.00000 0.00000 0.00000 0.00001 2.60205 R15 2.19168 0.00001 0.00000 0.00000 0.00000 2.19169 R16 2.04129 -0.00000 -0.00000 -0.00000 -0.00000 2.04129 R17 2.04008 -0.00000 -0.00000 -0.00000 -0.00000 2.04008 R18 2.86814 -0.00000 0.00000 0.00000 0.00001 2.86815 R19 2.05300 -0.00000 -0.00000 -0.00000 -0.00000 2.05300 R20 2.06548 -0.00000 -0.00000 -0.00000 -0.00001 2.06547 R21 2.96825 -0.00001 -0.00002 -0.00005 -0.00006 2.96818 R22 2.77704 0.00000 -0.00000 0.00000 0.00000 2.77704 R23 2.79645 -0.00000 -0.00000 0.00000 -0.00000 2.79645 R24 2.77797 -0.00000 -0.00000 -0.00000 -0.00000 2.77796 R25 2.99331 0.00000 0.00001 0.00003 0.00004 2.99335 R26 2.54433 -0.00000 0.00000 -0.00000 -0.00000 2.54433 R27 2.04475 -0.00000 -0.00000 0.00000 -0.00000 2.04475 R28 2.73855 0.00000 0.00000 0.00001 0.00002 2.73857 R29 2.55133 0.00001 0.00000 -0.00000 -0.00000 2.55133 R30 2.05689 -0.00000 -0.00000 -0.00000 -0.00000 2.05688 R31 2.52420 0.00000 -0.00000 -0.00000 -0.00000 2.52419 R32 2.79144 -0.00000 -0.00000 -0.00000 -0.00000 2.79143 R33 2.05063 -0.00000 -0.00000 -0.00000 -0.00001 2.05062 R34 2.58393 0.00000 -0.00000 -0.00000 -0.00000 2.58393 R35 2.04105 -0.00000 -0.00000 -0.00000 -0.00000 2.04105 R36 2.78904 0.00000 -0.00000 0.00000 0.00000 2.78904 R37 2.64643 0.00000 0.00000 0.00000 0.00000 2.64643 R38 2.64541 -0.00000 0.00000 -0.00000 0.00000 2.64541 R39 2.61820 0.00000 -0.00000 0.00000 0.00000 2.61821 R40 2.04914 -0.00000 -0.00000 -0.00000 -0.00001 2.04914 R41 2.64493 -0.00000 0.00000 -0.00000 0.00000 2.64493 R42 2.04840 -0.00000 -0.00000 -0.00000 -0.00000 2.04840 R43 2.64375 0.00000 0.00000 0.00000 0.00000 2.64376 R44 2.71260 -0.00000 -0.00000 -0.00000 -0.00001 2.71259 R45 2.61926 0.00000 -0.00000 0.00000 -0.00000 2.61926 R46 2.04861 -0.00000 -0.00000 -0.00000 -0.00000 2.04861 R47 2.04722 -0.00000 -0.00000 -0.00000 -0.00000 2.04722 A1 1.55382 -0.00000 0.00000 -0.00000 0.00000 1.55382 A2 1.86581 -0.00000 0.00000 -0.00002 -0.00002 1.86579 A3 1.79401 -0.00001 0.00000 -0.00001 -0.00001 1.79400 A4 1.79335 -0.00001 -0.00000 -0.00001 -0.00001 1.79334 A5 1.90973 0.00001 0.00000 0.00001 0.00001 1.90974 A6 2.09553 -0.00001 -0.00001 -0.00001 -0.00001 2.09552 A7 2.27767 0.00000 0.00001 -0.00000 0.00001 2.27768 A8 1.94989 -0.00000 0.00000 -0.00000 0.00000 1.94989 A9 2.00090 0.00001 -0.00000 0.00001 0.00001 2.00091 A10 2.15846 -0.00000 0.00000 -0.00000 -0.00000 2.15846 A11 2.12383 -0.00000 -0.00000 -0.00001 -0.00001 2.12382 A12 1.92675 0.00000 -0.00000 -0.00000 -0.00000 1.92675 A13 2.21228 0.00000 0.00001 0.00001 0.00002 2.21229 A14 2.14416 -0.00000 -0.00000 -0.00001 -0.00002 2.14414 A15 1.92573 -0.00000 -0.00001 0.00000 -0.00001 1.92573 A16 1.88881 0.00000 0.00001 -0.00000 0.00001 1.88882 A17 1.90501 -0.00000 0.00000 0.00000 0.00000 1.90501 A18 1.96050 0.00000 0.00001 -0.00001 -0.00000 1.96050 A19 1.87661 0.00000 -0.00001 0.00001 -0.00000 1.87661 A20 1.90664 -0.00000 0.00000 -0.00000 0.00000 1.90664 A21 1.97505 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2.11876 0.00000 -0.00000 0.00000 -0.00000 2.11876 A59 2.08764 0.00000 0.00000 0.00000 0.00000 2.08765 A60 2.07678 -0.00000 0.00000 -0.00000 -0.00000 2.07678 A61 2.10770 0.00000 -0.00000 0.00000 -0.00000 2.10770 A62 2.10199 0.00000 0.00000 0.00000 0.00000 2.10200 A63 2.07342 -0.00000 -0.00000 -0.00000 -0.00000 2.07342 A64 2.08894 -0.00000 -0.00000 -0.00000 -0.00000 2.08894 A65 2.09961 -0.00000 -0.00000 -0.00000 -0.00000 2.09960 A66 2.09462 0.00000 0.00000 0.00000 0.00001 2.09463 A67 2.09624 0.00000 0.00000 0.00000 0.00001 2.09625 A68 2.09266 -0.00000 -0.00000 -0.00000 -0.00000 2.09265 A69 2.09428 -0.00000 -0.00000 -0.00000 -0.00000 2.09428 A70 2.08914 -0.00000 -0.00000 -0.00000 -0.00001 2.08913 A71 2.09441 0.00000 0.00000 0.00000 0.00001 2.09441 A72 2.09963 0.00000 0.00000 0.00000 0.00000 2.09963 A73 2.10753 0.00000 0.00000 0.00000 0.00000 2.10753 A74 2.07912 -0.00000 0.00000 -0.00000 0.00000 2.07912 A75 2.09654 -0.00000 -0.00000 -0.00000 -0.00000 2.09654 A76 3.14128 0.00000 0.00000 0.00001 0.00001 3.14130 A77 3.14150 0.00001 -0.00018 0.00027 0.00010 3.14160 D1 0.00756 -0.00000 -0.00000 -0.00003 -0.00003 0.00753 D2 3.13400 -0.00000 -0.00000 -0.00001 -0.00001 3.13399 D3 -0.00858 0.00000 0.00000 0.00003 0.00004 -0.00855 D4 3.12219 0.00000 0.00001 0.00001 0.00002 3.12221 D5 -0.84967 -0.00000 0.00002 -0.00006 -0.00003 -0.84971 D6 1.68653 -0.00000 0.00001 -0.00007 -0.00006 1.68647 D7 2.90942 0.00000 0.00002 -0.00004 -0.00002 2.90939 D8 -0.00816 0.00000 -0.00003 0.00008 0.00005 -0.00811 D9 3.13417 0.00000 -0.00001 0.00001 0.00000 3.13417 D10 0.00730 -0.00000 0.00003 -0.00008 -0.00005 0.00725 D11 -3.13090 -0.00000 -0.00000 -0.00002 -0.00003 -3.13092 D12 -0.00061 -0.00000 0.00001 -0.00001 -0.00000 -0.00062 D13 3.11937 0.00000 0.00000 0.00005 0.00006 3.11943 D14 0.00555 -0.00000 0.00001 -0.00004 -0.00003 0.00552 D15 -3.13676 0.00000 -0.00001 0.00003 0.00002 -3.13674 D16 -0.00447 0.00000 -0.00002 0.00006 0.00004 -0.00443 D17 3.13388 0.00000 0.00001 0.00001 0.00001 3.13390 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-0.90401 -0.00000 0.00002 -0.00000 0.00002 -0.90399 D37 2.88474 0.00000 0.00003 0.00001 0.00004 2.88478 D38 1.57945 -0.00000 0.00002 -0.00001 0.00001 1.57945 D39 -0.03445 0.00000 0.00001 0.00003 0.00005 -0.03441 D40 -2.58429 -0.00000 -0.00001 -0.00002 -0.00003 -2.58433 D41 2.44875 -0.00000 -0.00000 0.00002 0.00002 2.44876 D42 -0.10110 -0.00000 -0.00003 -0.00004 -0.00006 -0.10116 D43 0.07858 -0.00000 0.00000 -0.00002 -0.00002 0.07856 D44 2.67205 -0.00000 0.00000 0.00001 0.00001 2.67206 D45 -2.39383 -0.00000 0.00001 -0.00001 -0.00000 -2.39384 D46 0.19964 0.00000 0.00001 0.00002 0.00003 0.19966 D47 -2.89620 0.00000 -0.00003 -0.00009 -0.00011 -2.89631 D48 0.26231 0.00000 -0.00002 -0.00009 -0.00012 0.26219 D49 -0.27479 0.00000 -0.00000 -0.00004 -0.00004 -0.27483 D50 2.88372 0.00000 -0.00000 -0.00004 -0.00004 2.88368 D51 2.28147 -0.00000 -0.00003 -0.00010 -0.00013 2.28134 D52 -0.84321 -0.00000 -0.00003 -0.00011 -0.00013 -0.84334 D53 0.05877 0.00000 0.00003 0.00013 0.00016 0.05893 D54 3.08798 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-0.00000 -0.00000 -0.00001 -0.00001 0.02184 D91 0.00886 -0.00000 -0.00000 -0.00000 -0.00000 0.00886 D92 -3.12021 -0.00000 -0.00000 -0.00001 -0.00001 -3.12021 D93 3.13424 0.00000 0.00000 0.00001 0.00001 3.13424 D94 -0.00634 0.00000 0.00000 0.00001 0.00001 -0.00633 D95 -0.00690 0.00000 0.00000 0.00000 0.00000 -0.00690 D96 3.13571 0.00000 0.00000 0.00001 0.00001 3.13571 D97 -0.00478 0.00000 -0.00000 0.00000 0.00000 -0.00478 D98 -3.14010 -0.00000 -0.00000 -0.00000 -0.00000 -3.14010 D99 3.12449 0.00000 0.00000 0.00001 0.00001 3.12449 D100 -0.01083 0.00000 0.00000 0.00000 0.00000 -0.01083 D101 -0.00136 -0.00000 0.00000 -0.00000 0.00000 -0.00136 D102 -3.13954 -0.00000 0.00001 -0.00001 -0.00000 -3.13954 D103 3.13398 0.00000 0.00000 0.00000 0.00000 3.13398 D104 -0.00421 -0.00000 0.00001 -0.00000 0.00000 -0.00421 D105 0.00328 0.00000 -0.00000 0.00000 -0.00000 0.00328 D106 -3.14003 -0.00000 -0.00000 -0.00000 -0.00000 -3.14003 D107 3.14147 0.00000 -0.00001 0.00001 0.00000 3.14147 D108 -0.00185 0.00000 -0.00000 0.00001 0.00000 -0.00185 D109 0.00090 -0.00000 0.00000 -0.00000 -0.00000 0.00090 D110 3.14147 -0.00000 0.00000 -0.00001 -0.00001 3.14146 D111 -3.13897 0.00000 -0.00000 0.00000 -0.00000 -3.13897 D112 0.00160 -0.00000 -0.00000 -0.00000 -0.00001 0.00160 Item Value Threshold Converged? Maximum Force 0.000013 0.000002 NO RMS Force 0.000003 0.000001 NO Maximum Displacement 0.000536 0.000006 NO RMS Displacement 0.000123 0.000004 NO Predicted change in Energy=-3.094416D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.698935 5.255506 7.297118 2 9 0 -1.098363 8.021193 3.889713 3 9 0 3.916486 9.708201 4.006158 4 8 0 3.114706 5.639116 4.848336 5 1 0 3.293365 5.419506 3.912288 6 7 0 5.245404 7.458477 0.932248 7 7 0 4.379098 6.033923 2.446514 8 7 0 4.970289 7.081992 3.068755 9 7 0 2.057607 7.509863 8.469799 10 7 0 -0.508143 9.397753 15.390260 11 6 0 4.567992 6.309343 1.168343 12 6 0 5.475736 7.918127 2.150678 13 6 0 4.955364 7.170247 4.518889 14 6 0 3.553415 6.928273 5.047649 15 6 0 2.441583 8.032738 4.942454 16 6 0 1.081384 7.560843 4.600349 17 6 0 0.136046 8.437902 4.213189 18 6 0 0.376535 9.857609 4.376730 19 6 0 1.665140 10.258714 4.339310 20 6 0 2.680609 9.398580 4.454252 21 6 0 3.101250 7.550963 6.299594 22 6 0 2.320621 6.882205 7.360439 23 6 0 1.044457 5.475714 8.866558 24 6 0 1.333974 6.725443 9.339871 25 6 0 0.939466 7.282804 10.648298 26 6 0 0.403603 6.470741 11.655575 27 6 0 0.027443 7.009731 12.875243 28 6 0 0.189532 8.380515 13.106904 29 6 0 0.730449 9.201312 12.111439 30 6 0 1.101068 8.651401 10.894319 31 6 0 -0.196306 8.943330 14.369784 32 1 0 4.204240 5.657374 0.387665 33 1 0 5.989587 8.831406 2.410169 34 1 0 0.851223 6.506578 4.680023 35 1 0 -0.453998 10.488724 4.687611 36 1 0 3.741514 8.326208 6.707753 37 1 0 0.481920 4.685358 9.341380 38 1 0 0.286634 5.404386 11.497357 39 1 0 -0.385253 6.373961 13.650137 40 1 0 0.856585 10.262568 12.293223 41 1 0 1.520510 9.280649 10.118599 42 1 0 5.341462 8.144907 4.803893 43 1 0 5.601831 6.391812 4.932134 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.204259 0.000000 3 F 5.964432 5.292284 0.000000 4 O 2.854487 4.933883 4.231970 0.000000 5 H 3.745154 5.104564 4.334743 0.977923 0.000000 6 N 7.611971 7.021868 4.034378 4.815153 4.104693 7 N 5.596210 6.002887 4.018310 2.742865 1.924790 8 N 5.649501 6.195532 2.980973 2.948218 2.507485 9 N 2.566311 5.585588 5.311517 4.210955 5.164068 10 N 9.355659 11.597666 12.217672 11.763696 12.728777 11 C 6.848646 6.514896 4.475476 4.012928 3.153683 12 C 6.916620 6.801004 3.013043 4.248025 3.756211 13 C 4.689256 6.145534 2.789869 2.416800 2.489036 14 C 3.361155 4.916740 2.990740 1.376270 1.906056 15 C 3.716045 3.693185 2.420571 2.488248 2.935262 16 C 3.601182 2.338423 3.605831 2.808724 3.154618 17 C 4.699031 1.342404 3.993526 4.136307 4.378348 18 C 5.608633 2.405189 3.562429 5.051304 5.331076 19 C 5.812217 3.584074 2.341498 4.868370 5.123612 20 C 5.119633 4.061592 1.350572 3.804907 4.062294 21 C 2.868913 4.864709 3.252405 2.400310 3.206127 22 C 1.742600 5.003268 4.667359 2.913160 3.869814 23 C 1.714635 5.986662 7.055919 4.523133 5.441097 24 C 2.542980 6.107328 6.634358 4.952272 5.916362 25 C 3.989629 7.097636 7.672237 6.408817 7.374724 26 C 4.706466 8.060299 9.018596 7.374292 8.331525 27 C 6.081667 9.112094 10.053212 8.708675 9.671072 28 C 6.767392 9.313667 9.923533 9.180188 10.146049 29 C 6.299607 8.504941 8.723724 8.433658 9.385983 30 C 4.982911 7.368797 7.515994 7.048582 8.000004 31 C 8.198450 10.559163 11.176082 10.608421 11.573865 32 H 7.360611 6.780087 5.439255 4.591841 3.648183 33 H 7.421525 7.285914 2.759293 4.939667 4.600765 34 H 3.022083 2.592207 4.483339 2.429851 2.781223 35 H 6.231470 2.672181 4.491628 6.023302 6.351443 36 H 3.734795 5.608814 3.039595 3.327278 4.057632 37 H 2.446466 6.583750 8.092576 5.294209 6.157778 38 H 4.433820 8.163464 9.371057 7.229285 8.159284 39 H 6.779058 9.924101 11.073773 9.500600 10.453177 40 H 7.123292 8.914290 8.851314 9.049959 9.981644 41 H 4.918777 6.873409 6.579167 6.601355 7.521286 42 H 5.275682 6.505566 2.260714 3.352523 3.523844 43 H 4.702865 6.973817 3.833570 2.599878 2.704529 6 7 8 9 10 6 N 0.000000 7 N 2.252298 0.000000 8 N 2.186800 1.354673 0.000000 9 N 8.184092 6.621758 6.151265 0.000000 10 N 15.681142 14.238716 13.681939 7.618398 0.000000 11 C 1.354672 1.321082 2.090549 7.813740 15.413252 12 C 1.322462 2.200082 1.340695 7.195941 14.604199 13 C 3.609875 2.432705 1.452894 4.911417 12.369252 14 C 4.481124 2.871849 2.438684 3.779788 11.382627 15 C 4.926758 3.738842 3.287708 3.586502 10.941700 16 C 5.550181 4.224382 4.206978 3.991022 11.059974 17 C 6.150560 5.186882 5.149576 4.761553 11.236691 18 C 6.428544 5.862322 5.524258 5.009105 11.058570 19 C 5.680465 5.366292 4.757087 4.977062 11.295482 20 C 4.769349 4.270456 3.539607 4.481072 11.391419 21 C 5.780516 4.333651 3.761856 2.408457 9.953821 22 C 7.085766 5.394772 5.047693 1.301465 8.877383 23 C 9.194160 7.255921 7.183788 2.306871 7.768633 24 C 9.301868 7.567651 7.257879 1.376947 6.865992 25 C 10.628904 8.981093 8.587044 2.459198 5.390249 26 C 11.807134 10.040028 9.744831 3.736934 4.831827 27 C 13.040845 11.342288 10.981993 4.876437 3.509246 28 C 13.214925 11.692000 11.194026 5.074493 2.595234 29 C 12.181815 10.805359 10.209697 4.228936 3.510465 30 C 10.855480 9.431971 8.869801 2.845413 4.833227 31 C 14.573413 13.098218 12.564693 6.476478 1.159791 32 H 2.150480 2.100291 3.131232 8.565082 16.163998 33 H 2.150115 3.228143 2.129120 7.343436 14.526665 34 H 5.853269 4.202126 4.460269 4.101749 11.176581 35 H 7.467819 6.944536 6.606770 5.430168 10.758246 36 H 6.030846 4.880496 4.037359 2.570363 9.725930 37 H 10.054575 8.034039 8.076827 3.349667 7.731484 38 H 11.850326 9.953006 9.787354 4.090903 5.633236 39 H 13.950813 12.179319 11.880605 5.838984 3.490909 40 H 12.497857 11.280390 10.589118 4.861935 3.493140 41 H 10.078898 8.807590 8.150789 2.478447 5.649740 42 H 3.933198 3.307512 2.068395 4.962445 12.159716 43 H 4.154986 2.793110 2.085036 5.130948 12.479578 11 12 13 14 15 11 C 0.000000 12 C 2.092168 0.000000 13 C 3.481001 2.537427 0.000000 14 C 4.057272 3.614909 1.517761 0.000000 15 C 4.662148 4.124710 2.691170 1.570694 0.000000 16 C 5.049886 5.043696 3.894473 2.590591 1.479819 17 C 5.783079 5.747731 4.992618 3.828018 2.451834 18 C 6.360208 5.892261 5.311101 4.373066 2.813294 19 C 5.837731 4.978865 4.516243 3.893477 2.433436 20 C 4.889049 3.912918 3.184989 2.686323 1.470034 21 C 5.479297 4.794424 2.598768 1.469546 1.584013 22 C 6.612178 6.178146 3.885774 2.621240 2.680487 23 C 8.507217 8.408606 6.088420 4.794671 4.887630 24 C 8.798061 8.382194 6.046005 4.836344 4.719438 25 C 10.197224 9.653544 7.328694 6.190775 5.947723 26 C 11.284955 10.870351 8.493534 7.334531 7.187433 27 C 12.576114 12.063390 9.702517 8.585473 8.354865 28 C 12.883707 12.173604 9.896055 8.853039 8.476492 29 C 11.951635 11.107704 8.923113 7.939332 7.462432 30 C 10.587701 9.804421 7.595757 6.570139 6.132244 31 C 14.279862 13.510353 11.257160 10.248076 9.831692 32 H 1.080203 3.136228 4.463181 4.873829 5.430968 33 H 3.150216 1.079563 2.876763 4.063637 4.431554 34 H 5.117145 5.456756 4.160577 2.759497 2.219749 35 H 7.421108 6.943035 6.348382 5.372690 3.805417 36 H 5.952804 4.892953 2.756955 2.178428 2.211837 37 H 9.280724 9.332480 7.031557 5.735928 5.864791 38 H 11.217731 10.982079 8.579878 7.388696 7.383684 39 H 13.428849 12.998969 10.608296 9.477509 9.304100 40 H 12.376004 11.388774 9.316797 8.419546 7.843351 41 H 9.910746 8.999335 6.899911 5.948185 5.403530 42 H 4.145452 2.666272 1.086398 2.176403 2.905354 43 H 3.904068 3.175222 1.093001 2.120646 3.560886 16 17 18 19 20 16 C 0.000000 17 C 1.346399 0.000000 18 C 2.412873 1.449189 0.000000 19 C 2.772620 2.381048 1.350106 0.000000 20 C 2.440522 2.730534 2.350632 1.335746 0.000000 21 C 2.639582 3.732584 4.054885 3.638274 2.644980 22 C 3.100702 4.134943 4.640584 4.577957 3.861044 23 C 4.748649 5.590493 6.309175 6.615006 6.126526 24 C 4.819208 5.536282 5.946421 6.131825 5.729604 25 C 6.056000 6.587137 6.802873 7.013271 6.773057 26 C 7.171048 7.702625 8.028275 8.334743 8.100374 27 C 8.359928 8.779673 8.969783 9.279014 9.146529 28 C 8.592365 8.894061 8.856225 9.087120 9.061474 29 C 7.696154 7.957291 7.770567 7.899224 7.904085 30 C 6.387783 6.753840 6.667748 6.772723 6.672908 31 C 9.949152 10.174593 10.051128 10.286186 10.334489 32 H 5.578721 6.238283 6.943049 6.575321 5.731946 33 H 5.522832 6.137562 6.035462 4.945668 3.930559 34 H 1.082034 2.111736 3.398048 3.854487 3.429476 35 H 3.307189 2.186114 1.088456 2.159853 3.326955 36 H 3.478969 4.385742 4.370577 3.695325 2.711784 37 H 5.577198 6.363927 7.170149 7.581755 7.136716 38 H 7.269845 7.892022 8.398965 8.757991 8.443342 39 H 9.244370 9.674069 9.935402 10.294995 10.154415 40 H 8.156603 8.314778 7.941367 7.994905 8.094628 41 H 5.796693 6.123793 5.883080 5.863251 5.783128 42 H 4.304745 5.247013 5.269375 4.266071 2.962108 43 H 4.680935 5.880321 6.294755 5.549946 4.219309 21 22 23 24 25 21 C 0.000000 22 C 1.477162 0.000000 23 C 3.889262 2.423883 0.000000 24 C 3.612205 2.217250 1.367359 0.000000 25 C 4.863789 3.588605 2.539921 1.475896 0.000000 26 C 6.093497 4.721489 3.029751 2.508575 1.400429 27 C 7.278762 5.973943 4.411019 3.779776 2.421909 28 C 7.450216 6.309385 5.210499 4.270779 2.795016 29 C 6.490138 5.520771 4.950550 3.765072 2.421806 30 C 5.130613 4.135901 3.768291 2.485934 1.399893 31 C 8.828392 7.727488 6.621884 5.706207 4.230459 32 H 6.305012 7.325831 9.050351 9.461563 10.889507 33 H 5.010953 6.462651 8.797723 8.609911 9.786146 34 H 2.962495 3.079750 4.315912 4.689897 6.019188 35 H 4.885562 5.277263 6.696210 6.245210 6.910098 36 H 1.085144 2.128398 4.478825 3.909826 4.946520 37 H 4.932042 3.482970 1.080076 2.210870 2.943486 38 H 6.288608 4.840986 2.738701 2.738039 2.162301 39 H 8.220189 6.865884 5.072824 4.653781 3.404690 40 H 6.950892 6.156510 5.889932 4.632649 3.404650 41 H 4.480552 3.741679 4.033828 2.677740 2.146993 42 H 2.758341 4.154013 6.487997 6.216907 7.367351 43 H 3.076765 4.111385 6.090040 6.144432 7.430077 26 27 28 29 30 26 C 0.000000 27 C 1.385495 0.000000 28 C 2.408198 1.399639 0.000000 29 C 2.787590 2.425004 1.399017 0.000000 30 C 2.412726 2.787797 2.408279 1.386053 0.000000 31 C 3.720284 2.454082 1.435443 2.454699 3.721190 32 H 11.919404 13.236847 13.612950 12.730813 11.357097 33 H 11.056830 12.181274 12.176373 11.041287 9.793407 34 H 6.989991 8.251873 8.658048 7.905829 6.578767 35 H 8.089017 8.909125 8.703055 7.627161 6.657118 36 H 6.250228 7.318837 7.319061 6.247571 4.960347 37 H 2.923906 4.254110 5.283829 5.303663 4.304005 38 H 1.084356 2.131404 3.384881 3.871785 3.401480 39 H 2.147076 1.083965 2.156789 3.406801 3.871746 40 H 3.871658 3.406930 2.156191 1.084075 2.147687 41 H 3.391955 3.871099 3.392891 2.145205 1.083340 42 H 8.609927 9.730063 9.774349 8.705038 7.438466 43 H 8.498968 9.723611 10.003738 9.119544 7.804502 31 32 33 34 35 31 C 0.000000 32 H 15.022049 0.000000 33 H 13.465146 4.165629 0.000000 34 H 10.046220 5.512550 6.079461 0.000000 35 H 9.808115 7.970612 7.032299 4.190602 0.000000 36 H 8.636780 6.876067 4.876298 3.971968 5.134177 37 H 6.623833 9.745229 9.775775 5.018114 7.497504 38 H 4.583470 11.782906 11.262553 6.928898 8.530631 39 H 2.674930 14.052405 13.153497 9.055904 9.862194 40 H 2.676018 13.196852 11.228120 8.489305 7.721018 41 H 4.597153 10.724812 8.921567 6.141786 5.903708 42 H 11.081995 5.194628 2.573180 4.781393 6.252548 43 H 11.366524 4.810910 3.530196 4.758677 7.315568 36 37 38 39 40 36 H 0.000000 37 H 5.551281 0.000000 38 H 6.588895 2.281090 0.000000 39 H 8.308921 4.708371 2.454785 0.000000 40 H 6.577977 6.321315 4.955823 4.301702 0.000000 41 H 4.180632 4.774876 4.295211 4.955051 2.476681 42 H 2.493469 7.494826 8.824070 10.685858 8.982688 43 H 3.217995 6.968997 8.504615 10.575871 9.575267 41 42 43 41 H 0.000000 42 H 6.643470 0.000000 43 H 7.204302 1.776958 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3250005 0.0642627 0.0618944 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.0132769688 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2862.9791558351 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ 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-94797.chk" B after Tr= -0.000090 0.000007 -0.000007 Rot= 1.000000 0.000000 -0.000002 0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36561243. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1115. Iteration 1 A*A^-1 deviation from orthogonality is 2.78D-15 for 1876 1314. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1115. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2901 926. Error on total polarization charges = 0.00838 SCF Done: E(RwB97XD) = -1754.31092692 A.U. after 5 cycles NFock= 5 Conv=0.48D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000696 -0.000004207 0.000001184 2 9 -0.000001917 -0.000004527 0.000000139 3 9 -0.000003471 0.000000719 0.000002127 4 8 0.000002639 -0.000006340 -0.000003556 5 1 -0.000000448 0.000000668 0.000003669 6 7 0.000003798 0.000006003 -0.000010634 7 7 0.000003528 0.000001303 0.000003301 8 7 -0.000001760 0.000001442 -0.000005834 9 7 -0.000000514 0.000000699 0.000002932 10 7 -0.000001673 -0.000000848 0.000000768 11 6 -0.000000180 0.000002765 0.000008741 12 6 -0.000001126 -0.000004513 0.000005181 13 6 -0.000001470 0.000000948 -0.000000599 14 6 0.000002236 0.000012002 0.000000828 15 6 -0.000000755 -0.000005190 -0.000005907 16 6 -0.000000331 0.000003224 0.000000383 17 6 0.000001662 -0.000000336 -0.000000442 18 6 -0.000003928 -0.000004695 -0.000000334 19 6 0.000001053 0.000006014 -0.000002329 20 6 0.000000049 -0.000001879 0.000001813 21 6 -0.000000864 -0.000003043 0.000006778 22 6 0.000001166 0.000000464 -0.000001658 23 6 0.000002186 0.000002144 -0.000003222 24 6 0.000002410 -0.000000059 0.000000723 25 6 0.000000414 0.000002306 0.000000031 26 6 0.000001758 -0.000001330 -0.000003395 27 6 -0.000000662 0.000002562 0.000004016 28 6 -0.000000115 -0.000004206 -0.000002967 29 6 -0.000002363 0.000001879 0.000003464 30 6 -0.000000852 -0.000006409 -0.000002124 31 6 -0.000001856 -0.000001146 0.000000365 32 1 0.000001898 0.000001890 -0.000000094 33 1 -0.000001198 0.000002370 0.000000205 34 1 0.000000832 -0.000001243 -0.000000882 35 1 -0.000000962 -0.000001868 0.000000599 36 1 -0.000001501 0.000002415 -0.000001255 37 1 0.000002199 -0.000001510 -0.000000962 38 1 0.000001002 -0.000000834 0.000000416 39 1 0.000000743 -0.000001282 -0.000000516 40 1 -0.000002128 -0.000001464 -0.000000463 41 1 -0.000001268 0.000000205 -0.000000586 42 1 -0.000000464 0.000002662 0.000000352 43 1 0.000001535 0.000002246 -0.000000255 ------------------------------------------------------------------- Cartesian Forces: Max 0.000012002 RMS 0.000002950 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000007731 RMS 0.000001450 Search for a local minimum. Step number 19 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 DE= -3.79D-09 DEPred=-3.09D-09 R= 1.22D+00 Trust test= 1.22D+00 RLast= 6.21D-04 DXMaxT set to 1.80D-01 ITU= 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 -1 1 0 Eigenvalues --- 0.00186 0.00272 0.00669 0.01086 0.01111 Eigenvalues --- 0.01268 0.01453 0.01510 0.01662 0.01788 Eigenvalues --- 0.01836 0.01884 0.01926 0.02087 0.02095 Eigenvalues --- 0.02100 0.02151 0.02158 0.02186 0.02187 Eigenvalues --- 0.02210 0.02215 0.02217 0.02269 0.02312 Eigenvalues --- 0.02379 0.02395 0.02439 0.02495 0.02527 Eigenvalues --- 0.02636 0.02931 0.03135 0.04384 0.04575 Eigenvalues --- 0.05096 0.05525 0.05854 0.06459 0.06764 Eigenvalues --- 0.07609 0.08369 0.09204 0.10109 0.12117 Eigenvalues --- 0.12987 0.15635 0.15840 0.15876 0.15993 Eigenvalues --- 0.15999 0.16002 0.16007 0.16057 0.16223 Eigenvalues --- 0.16713 0.17367 0.17798 0.20379 0.20744 Eigenvalues --- 0.21989 0.22692 0.22744 0.22900 0.23599 Eigenvalues --- 0.23907 0.23966 0.24375 0.24612 0.24873 Eigenvalues --- 0.25004 0.25013 0.25732 0.25885 0.26971 Eigenvalues --- 0.29247 0.30181 0.30634 0.31396 0.32820 Eigenvalues --- 0.33148 0.33322 0.34526 0.34839 0.34981 Eigenvalues --- 0.35074 0.35210 0.35256 0.35333 0.35404 Eigenvalues --- 0.35413 0.35440 0.35682 0.35700 0.35776 Eigenvalues --- 0.35967 0.35990 0.36726 0.39683 0.40635 Eigenvalues --- 0.41957 0.42540 0.44172 0.45811 0.46502 Eigenvalues --- 0.46821 0.47755 0.48014 0.49081 0.49971 Eigenvalues --- 0.50152 0.51129 0.51934 0.52706 0.54036 Eigenvalues --- 0.54755 0.56647 0.57175 0.58096 0.60840 Eigenvalues --- 0.64299 0.67741 1.28585 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 19 18 17 16 15 14 13 12 11 10 RFO step: Lambda=-1.50311154D-09. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.85896784D-03 Quartic linear search produced a step of 0.26998. Iteration 1 RMS(Cart)= 0.00012116 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 3.29304 0.00000 0.00000 0.00001 0.00001 3.29305 R2 3.24019 -0.00000 -0.00000 -0.00001 -0.00001 3.24018 R3 2.53678 0.00000 -0.00000 0.00000 -0.00000 2.53677 R4 2.55221 -0.00000 0.00000 0.00000 0.00000 2.55222 R5 1.84801 -0.00000 -0.00001 -0.00001 -0.00001 1.84799 R6 2.60077 0.00001 0.00000 0.00001 0.00001 2.60079 R7 2.55996 0.00000 0.00000 0.00001 0.00001 2.55997 R8 2.49909 0.00000 -0.00000 0.00001 0.00000 2.49909 R9 2.55996 -0.00001 -0.00000 -0.00000 -0.00000 2.55996 R10 2.49648 -0.00000 -0.00000 -0.00000 -0.00001 2.49648 R11 2.53355 -0.00000 -0.00000 -0.00000 -0.00001 2.53354 R12 2.74557 0.00000 -0.00000 0.00000 -0.00000 2.74557 R13 2.45941 0.00000 0.00000 0.00000 0.00000 2.45942 R14 2.60205 -0.00000 0.00000 -0.00000 0.00000 2.60205 R15 2.19169 0.00000 0.00000 0.00000 0.00000 2.19169 R16 2.04129 -0.00000 -0.00000 -0.00000 -0.00000 2.04129 R17 2.04008 -0.00000 -0.00000 -0.00000 -0.00000 2.04008 R18 2.86815 -0.00000 0.00000 0.00000 0.00001 2.86816 R19 2.05300 0.00000 -0.00000 -0.00000 -0.00000 2.05299 R20 2.06547 0.00000 -0.00000 -0.00000 -0.00000 2.06547 R21 2.96818 -0.00000 -0.00002 -0.00001 -0.00002 2.96816 R22 2.77704 0.00000 0.00000 -0.00001 -0.00001 2.77703 R23 2.79645 -0.00000 -0.00000 -0.00002 -0.00002 2.79644 R24 2.77796 -0.00000 -0.00000 -0.00001 -0.00001 2.77795 R25 2.99335 0.00000 0.00001 0.00004 0.00005 2.99340 R26 2.54433 -0.00000 -0.00000 0.00000 -0.00000 2.54433 R27 2.04475 0.00000 -0.00000 -0.00000 -0.00000 2.04475 R28 2.73857 0.00000 0.00000 -0.00001 -0.00000 2.73857 R29 2.55133 0.00000 -0.00000 0.00002 0.00002 2.55135 R30 2.05688 -0.00000 -0.00000 0.00000 -0.00000 2.05688 R31 2.52419 0.00000 -0.00000 0.00001 0.00001 2.52421 R32 2.79143 -0.00000 -0.00000 -0.00001 -0.00001 2.79142 R33 2.05062 -0.00000 -0.00000 -0.00000 -0.00000 2.05062 R34 2.58393 0.00000 -0.00000 0.00000 0.00000 2.58393 R35 2.04105 -0.00000 -0.00000 -0.00000 -0.00000 2.04105 R36 2.78904 0.00000 0.00000 0.00000 0.00000 2.78904 R37 2.64643 -0.00000 0.00000 -0.00000 0.00000 2.64643 R38 2.64541 -0.00000 0.00000 -0.00000 -0.00000 2.64541 R39 2.61821 0.00000 0.00000 0.00000 0.00000 2.61821 R40 2.04914 -0.00000 -0.00000 -0.00000 -0.00000 2.04913 R41 2.64493 -0.00000 0.00000 -0.00000 -0.00000 2.64493 R42 2.04840 -0.00000 -0.00000 -0.00000 -0.00000 2.04839 R43 2.64376 -0.00000 0.00000 -0.00000 0.00000 2.64376 R44 2.71259 0.00000 -0.00000 0.00000 -0.00000 2.71259 R45 2.61926 0.00000 -0.00000 0.00000 0.00000 2.61926 R46 2.04861 -0.00000 -0.00000 -0.00000 -0.00000 2.04860 R47 2.04722 0.00000 -0.00000 0.00000 -0.00000 2.04722 A1 1.55382 -0.00000 0.00000 -0.00000 -0.00000 1.55382 A2 1.86579 0.00000 -0.00001 0.00001 0.00001 1.86580 A3 1.79400 -0.00001 -0.00000 -0.00001 -0.00002 1.79399 A4 1.79334 -0.00000 -0.00000 -0.00000 -0.00001 1.79334 A5 1.90974 0.00000 0.00000 0.00000 0.00000 1.90975 A6 2.09552 -0.00000 -0.00000 -0.00000 -0.00001 2.09551 A7 2.27768 0.00000 0.00000 0.00000 0.00001 2.27768 A8 1.94989 -0.00000 0.00000 -0.00000 -0.00000 1.94989 A9 2.00091 0.00000 0.00000 0.00001 0.00001 2.00092 A10 2.15846 -0.00000 -0.00000 -0.00001 -0.00001 2.15846 A11 2.12382 -0.00000 -0.00000 -0.00000 -0.00000 2.12381 A12 1.92675 0.00000 -0.00000 0.00001 0.00001 1.92675 A13 2.21229 -0.00000 0.00000 0.00000 0.00001 2.21230 A14 2.14414 -0.00000 -0.00000 -0.00001 -0.00001 2.14413 A15 1.92573 0.00000 -0.00000 0.00000 -0.00000 1.92572 A16 1.88882 0.00000 0.00000 0.00000 0.00001 1.88882 A17 1.90501 -0.00000 0.00000 -0.00000 -0.00000 1.90501 A18 1.96050 -0.00000 -0.00000 0.00000 0.00000 1.96050 A19 1.87661 0.00000 -0.00000 -0.00000 -0.00000 1.87660 A20 1.90664 0.00000 0.00000 -0.00000 -0.00000 1.90664 A21 1.97504 -0.00000 -0.00000 -0.00000 -0.00000 1.97504 A22 2.00790 0.00000 -0.00000 -0.00000 -0.00000 2.00790 A23 2.00667 -0.00000 -0.00000 -0.00002 -0.00002 2.00665 A24 2.11579 -0.00000 -0.00000 -0.00000 -0.00000 2.11578 A25 2.11000 0.00000 0.00000 0.00002 0.00002 2.11002 A26 2.02850 0.00000 0.00001 0.00001 0.00002 2.02853 A27 2.16576 -0.00000 0.00000 0.00001 0.00001 2.16577 A28 1.94869 -0.00000 -0.00000 0.00001 0.00000 1.94870 A29 2.07587 0.00000 -0.00000 0.00001 0.00001 2.07588 A30 2.09372 -0.00000 -0.00001 -0.00004 -0.00005 2.09367 A31 2.09916 0.00000 0.00000 0.00000 0.00000 2.09916 A32 2.08197 -0.00000 -0.00000 0.00000 -0.00000 2.08196 A33 2.10194 -0.00000 0.00000 -0.00000 -0.00000 2.10194 A34 2.10914 -0.00000 0.00000 -0.00001 -0.00000 2.10914 A35 2.07590 0.00000 0.00000 0.00000 0.00001 2.07590 A36 2.08196 0.00000 -0.00000 -0.00000 -0.00001 2.08196 A37 2.03343 0.00000 -0.00000 0.00002 0.00002 2.03345 A38 2.06421 0.00000 -0.00000 -0.00001 -0.00001 2.06420 A39 2.16994 -0.00000 0.00000 -0.00001 -0.00001 2.16993 A40 2.13164 -0.00000 -0.00000 -0.00004 -0.00004 2.13160 A41 2.06233 -0.00000 -0.00000 -0.00001 -0.00001 2.06232 A42 2.11705 -0.00000 0.00000 -0.00001 -0.00001 2.11704 A43 2.09816 0.00000 0.00000 0.00003 0.00003 2.09820 A44 2.19271 0.00000 0.00000 0.00000 0.00001 2.19272 A45 2.02819 -0.00000 0.00000 0.00001 0.00001 2.02820 A46 2.13284 0.00000 0.00000 0.00001 0.00001 2.13286 A47 1.92910 -0.00000 0.00000 -0.00002 -0.00002 1.92908 A48 1.94456 -0.00000 -0.00000 0.00000 0.00000 1.94456 A49 1.99223 0.00000 -0.00000 -0.00000 -0.00000 1.99223 A50 2.19575 0.00000 0.00000 0.00000 0.00001 2.19575 A51 2.09511 -0.00000 0.00000 -0.00000 -0.00000 2.09510 A52 1.93200 0.00000 0.00000 0.00000 0.00001 1.93201 A53 2.10275 -0.00000 0.00000 -0.00001 -0.00001 2.10274 A54 2.24838 -0.00000 -0.00000 0.00000 0.00000 2.24838 A55 1.99678 -0.00000 0.00000 -0.00000 -0.00000 1.99678 A56 2.07776 -0.00000 0.00000 -0.00000 -0.00000 2.07776 A57 2.20860 0.00000 -0.00000 0.00000 0.00000 2.20860 A58 2.11876 0.00000 -0.00000 0.00000 0.00000 2.11876 A59 2.08765 -0.00000 0.00000 -0.00000 -0.00000 2.08765 A60 2.07678 -0.00000 -0.00000 -0.00000 -0.00000 2.07678 A61 2.10770 0.00000 -0.00000 -0.00000 -0.00000 2.10770 A62 2.10200 0.00000 0.00000 0.00000 0.00001 2.10200 A63 2.07342 -0.00000 -0.00000 -0.00000 -0.00001 2.07341 A64 2.08894 -0.00000 -0.00000 -0.00000 -0.00000 2.08893 A65 2.09960 -0.00000 -0.00000 -0.00000 -0.00000 2.09960 A66 2.09463 0.00000 0.00000 0.00000 0.00001 2.09463 A67 2.09625 -0.00000 0.00000 0.00000 0.00001 2.09626 A68 2.09265 0.00000 -0.00000 -0.00000 -0.00000 2.09265 A69 2.09428 -0.00000 -0.00000 -0.00000 -0.00000 2.09428 A70 2.08913 -0.00000 -0.00000 -0.00000 -0.00001 2.08913 A71 2.09441 0.00000 0.00000 0.00000 0.00001 2.09442 A72 2.09963 0.00000 0.00000 -0.00000 -0.00000 2.09963 A73 2.10753 0.00000 0.00000 0.00000 0.00000 2.10753 A74 2.07912 -0.00000 0.00000 0.00000 0.00000 2.07912 A75 2.09654 -0.00000 -0.00000 -0.00000 -0.00001 2.09653 A76 3.14130 0.00000 0.00000 0.00000 0.00001 3.14130 A77 3.14160 0.00000 0.00003 -0.00005 -0.00003 3.14157 D1 0.00753 0.00000 -0.00001 0.00004 0.00003 0.00756 D2 3.13399 0.00000 -0.00000 0.00003 0.00003 3.13402 D3 -0.00855 -0.00000 0.00001 -0.00004 -0.00004 -0.00858 D4 3.12221 -0.00000 0.00001 -0.00001 -0.00000 3.12221 D5 -0.84971 -0.00000 -0.00001 -0.00002 -0.00003 -0.84974 D6 1.68647 -0.00000 -0.00002 -0.00003 -0.00005 1.68643 D7 2.90939 0.00000 -0.00001 -0.00002 -0.00002 2.90937 D8 -0.00811 -0.00000 0.00001 -0.00002 -0.00000 -0.00811 D9 3.13417 0.00000 0.00000 0.00001 0.00001 3.13418 D10 0.00725 -0.00000 -0.00001 -0.00001 -0.00003 0.00722 D11 -3.13092 0.00000 -0.00001 0.00001 0.00000 -3.13092 D12 -0.00062 -0.00000 -0.00000 -0.00005 -0.00005 -0.00066 D13 3.11943 -0.00000 0.00002 -0.00002 -0.00000 3.11942 D14 0.00552 0.00000 -0.00001 0.00004 0.00003 0.00555 D15 -3.13674 0.00000 0.00000 0.00002 0.00002 -3.13672 D16 -0.00443 0.00000 0.00001 0.00004 0.00005 -0.00439 D17 3.13390 0.00000 0.00000 0.00002 0.00002 3.13392 D18 -3.12150 0.00000 -0.00001 0.00001 -0.00000 -3.12150 D19 0.01683 -0.00000 -0.00001 -0.00001 -0.00003 0.01680 D20 -0.84187 0.00000 -0.00000 -0.00002 -0.00002 -0.84189 D21 -2.99331 -0.00000 -0.00000 -0.00002 -0.00003 -2.99333 D22 1.21661 0.00000 -0.00000 -0.00002 -0.00003 1.21659 D23 2.27300 0.00000 0.00002 0.00002 0.00003 2.27303 D24 0.12156 0.00000 0.00002 0.00001 0.00003 0.12159 D25 -1.95171 0.00000 0.00001 0.00001 0.00003 -1.95168 D26 -0.00426 -0.00000 0.00000 -0.00002 -0.00002 -0.00428 D27 -3.13168 -0.00000 -0.00000 -0.00002 -0.00002 -3.13170 D28 -0.00261 -0.00000 0.00000 -0.00001 -0.00001 -0.00262 D29 -3.13489 0.00000 -0.00000 0.00001 0.00001 -3.13488 D30 1.17187 -0.00000 0.00001 0.00003 0.00004 1.17191 D31 -1.32254 -0.00000 0.00001 0.00004 0.00005 -1.32249 D32 -2.62787 -0.00000 0.00000 0.00001 0.00001 -2.62786 D33 -3.00217 0.00000 0.00001 0.00004 0.00004 -3.00213 D34 0.78660 0.00000 0.00001 0.00005 0.00006 0.78666 D35 -0.51873 -0.00000 0.00000 0.00002 0.00002 -0.51871 D36 -0.90399 0.00000 0.00001 0.00004 0.00004 -0.90395 D37 2.88478 0.00000 0.00001 0.00005 0.00006 2.88484 D38 1.57945 -0.00000 0.00000 0.00002 0.00002 1.57947 D39 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1.21953 -0.00000 0.00004 -0.00007 -0.00003 1.21950 D58 -2.03449 -0.00000 0.00003 -0.00001 0.00002 -2.03447 D59 -0.22435 0.00000 0.00002 0.00001 0.00003 -0.22432 D60 -2.56580 0.00000 0.00002 0.00002 0.00004 -2.56577 D61 2.28273 -0.00000 -0.00000 -0.00003 -0.00003 2.28270 D62 -0.05872 -0.00000 -0.00001 -0.00002 -0.00002 -0.05875 D63 3.13202 0.00000 -0.00000 0.00000 0.00000 3.13203 D64 -0.20393 0.00000 0.00000 -0.00001 -0.00000 -0.20393 D65 -0.02668 0.00000 -0.00000 0.00001 0.00001 -0.02666 D66 2.92056 0.00000 0.00000 0.00000 0.00001 2.92056 D67 -2.83767 -0.00000 0.00002 -0.00002 -0.00000 -2.83767 D68 0.48452 0.00000 0.00001 -0.00003 -0.00002 0.48450 D69 0.49456 0.00000 0.00001 -0.00001 0.00000 0.49456 D70 -2.46644 0.00000 0.00001 -0.00002 -0.00001 -2.46645 D71 -0.25980 -0.00000 -0.00002 0.00000 -0.00001 -0.25981 D72 2.68905 -0.00000 -0.00001 0.00001 -0.00000 2.68905 D73 2.77071 0.00000 -0.00000 0.00009 0.00008 2.77079 D74 -0.25487 0.00000 0.00001 0.00002 0.00003 -0.25484 D75 -0.06888 -0.00000 -0.00004 -0.00008 -0.00012 -0.06900 D76 3.05676 -0.00000 -0.00003 -0.00009 -0.00012 3.05664 D77 1.26350 0.00000 -0.00005 -0.00009 -0.00013 1.26336 D78 -1.89404 -0.00000 -0.00004 -0.00009 -0.00014 -1.89418 D79 -2.68437 -0.00000 -0.00004 -0.00011 -0.00015 -2.68452 D80 0.44128 -0.00000 -0.00004 -0.00012 -0.00015 0.44112 D81 0.00823 0.00000 -0.00001 0.00004 0.00003 0.00827 D82 3.13968 0.00000 -0.00000 0.00002 0.00001 3.13970 D83 -3.12137 0.00000 -0.00001 0.00000 -0.00000 -3.12137 D84 0.01008 -0.00000 0.00000 -0.00002 -0.00002 0.01006 D85 -2.95295 -0.00000 -0.00001 -0.00006 -0.00007 -2.95302 D86 0.18911 -0.00000 -0.00001 -0.00005 -0.00006 0.18904 D87 0.19921 0.00000 -0.00002 -0.00003 -0.00005 0.19916 D88 -2.94192 0.00000 -0.00002 -0.00003 -0.00004 -2.94197 D89 -3.13228 -0.00000 -0.00000 -0.00000 -0.00000 -3.13228 D90 0.02184 -0.00000 -0.00000 -0.00001 -0.00001 0.02183 D91 0.00886 -0.00000 -0.00000 -0.00000 -0.00001 0.00885 D92 -3.12021 -0.00000 -0.00000 -0.00001 -0.00001 -3.12023 D93 3.13424 0.00000 0.00000 0.00000 0.00000 3.13425 D94 -0.00633 0.00000 0.00000 0.00000 0.00001 -0.00632 D95 -0.00690 0.00000 0.00000 0.00000 0.00000 -0.00689 D96 3.13571 0.00000 0.00000 0.00001 0.00001 3.13572 D97 -0.00478 0.00000 0.00000 0.00000 0.00000 -0.00478 D98 -3.14010 -0.00000 -0.00000 -0.00000 -0.00000 -3.14010 D99 3.12449 0.00000 0.00000 0.00001 0.00001 3.12450 D100 -0.01083 0.00000 0.00000 0.00000 0.00000 -0.01082 D101 -0.00136 0.00000 0.00000 0.00000 0.00000 -0.00135 D102 -3.13954 -0.00000 -0.00000 0.00000 0.00000 -3.13954 D103 3.13398 0.00000 0.00000 0.00001 0.00001 3.13399 D104 -0.00421 0.00000 0.00000 0.00000 0.00000 -0.00420 D105 0.00328 -0.00000 -0.00000 -0.00000 -0.00000 0.00328 D106 -3.14003 -0.00000 -0.00000 -0.00000 -0.00000 -3.14003 D107 3.14147 -0.00000 0.00000 -0.00000 -0.00000 3.14146 D108 -0.00185 -0.00000 0.00000 -0.00000 -0.00000 -0.00185 D109 0.00090 0.00000 -0.00000 0.00000 -0.00000 0.00090 D110 3.14146 -0.00000 -0.00000 -0.00000 -0.00001 3.14146 D111 -3.13897 -0.00000 -0.00000 -0.00000 -0.00000 -3.13897 D112 0.00160 -0.00000 -0.00000 -0.00000 -0.00001 0.00159 Item Value Threshold Converged? Maximum Force 0.000008 0.000002 NO RMS Force 0.000001 0.000001 NO Maximum Displacement 0.000610 0.000006 NO RMS Displacement 0.000121 0.000004 NO Predicted change in Energy=-1.587173D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.698788 5.255570 7.297067 2 9 0 -1.098368 8.021052 3.889533 3 9 0 3.916439 9.708256 4.006255 4 8 0 3.114758 5.639113 4.848404 5 1 0 3.293419 5.419472 3.912371 6 7 0 5.245460 7.458484 0.932279 7 7 0 4.379176 6.033927 2.446573 8 7 0 4.970310 7.082037 3.068794 9 7 0 2.057594 7.509880 8.469809 10 7 0 -0.507962 9.397713 15.390354 11 6 0 4.568069 6.309336 1.168402 12 6 0 5.475773 7.918150 2.150710 13 6 0 4.955361 7.170313 4.518926 14 6 0 3.553407 6.928307 5.047668 15 6 0 2.441540 8.032710 4.942373 16 6 0 1.081373 7.560775 4.600227 17 6 0 0.136016 8.437805 4.213043 18 6 0 0.376457 9.857516 4.376605 19 6 0 1.665050 10.258693 4.339232 20 6 0 2.680529 9.398568 4.454218 21 6 0 3.101178 7.551004 6.299582 22 6 0 2.320550 6.882245 7.360419 23 6 0 1.044320 5.475781 8.866505 24 6 0 1.333930 6.725472 9.339865 25 6 0 0.939469 7.282814 10.648316 26 6 0 0.403501 6.470764 11.655548 27 6 0 0.027390 7.009739 12.875241 28 6 0 0.189636 8.380493 13.106965 29 6 0 0.730653 9.201280 12.111546 30 6 0 1.101221 8.651380 10.894404 31 6 0 -0.196148 8.943292 14.369869 32 1 0 4.204338 5.657344 0.387734 33 1 0 5.989600 8.831441 2.410204 34 1 0 0.851248 6.506501 4.679880 35 1 0 -0.454115 10.488593 4.687457 36 1 0 3.741371 8.326310 6.707730 37 1 0 0.481744 4.685442 9.341306 38 1 0 0.286402 5.404432 11.497280 39 1 0 -0.385387 6.373978 13.650095 40 1 0 0.856908 10.262511 12.293377 41 1 0 1.520735 9.280621 10.118717 42 1 0 5.341431 8.144985 4.803927 43 1 0 5.601838 6.391899 4.932190 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.204158 0.000000 3 F 5.964380 5.292312 0.000000 4 O 2.854475 4.933912 4.232000 0.000000 5 H 3.745114 5.104560 4.334816 0.977916 0.000000 6 N 7.611980 7.021821 4.034488 4.815188 4.104751 7 N 5.596215 6.002856 4.018386 2.742886 1.924835 8 N 5.649525 6.195499 2.981024 2.948239 2.507530 9 N 2.566316 5.585725 5.311447 4.210930 5.164040 10 N 9.355660 11.597959 12.217589 11.763668 12.728746 11 C 6.848630 6.514831 4.475565 4.012944 3.153721 12 C 6.916642 6.800986 3.013146 4.248053 3.756263 13 C 4.689305 6.145529 2.789865 2.416805 2.489057 14 C 3.361170 4.916745 2.990727 1.376277 1.906063 15 C 3.716015 3.693176 2.420558 2.488243 2.935236 16 C 3.601128 2.338421 3.605838 2.808742 3.154595 17 C 4.698944 1.342403 3.993545 4.136334 4.378348 18 C 5.608526 2.405192 3.562430 5.051317 5.331080 19 C 5.812156 3.584096 2.341496 4.868411 5.123656 20 C 5.119574 4.061586 1.350574 3.804922 4.062319 21 C 2.868918 4.864716 3.252343 2.400297 3.206113 22 C 1.742605 5.003293 4.667292 2.913136 3.869782 23 C 1.714630 5.986633 7.055845 4.523111 5.441053 24 C 2.542982 6.107432 6.634286 4.952247 5.916327 25 C 3.989630 7.097811 7.672163 6.408791 7.374691 26 C 4.706465 8.060397 9.018524 7.374263 8.331484 27 C 6.081669 9.112246 10.053139 8.708649 9.671035 28 C 6.767392 9.313926 9.923454 9.180160 10.146017 29 C 6.299612 8.505279 8.723646 8.433636 9.385963 30 C 4.982915 7.369106 7.515918 7.048560 7.999984 31 C 8.198450 10.559449 11.176002 10.608392 11.573834 32 H 7.360576 6.779999 5.439344 4.591850 3.648208 33 H 7.421546 7.285906 2.759380 4.939685 4.600807 34 H 3.022056 2.592202 4.483347 2.429864 2.781169 35 H 6.231339 2.672172 4.491625 6.023305 6.351437 36 H 3.734824 5.608787 3.039472 3.327276 4.057635 37 H 2.446457 6.583683 8.092500 5.294187 6.157731 38 H 4.433822 8.163462 9.370994 7.229262 8.159241 39 H 6.779055 9.924201 11.073697 9.500569 10.453132 40 H 7.123295 8.914698 8.851233 9.049935 9.981627 41 H 4.918785 6.873787 6.579093 6.601339 7.521277 42 H 5.275729 6.505573 2.260686 3.352528 3.523867 43 H 4.702945 6.973810 3.833555 2.599860 2.704522 6 7 8 9 10 6 N 0.000000 7 N 2.252309 0.000000 8 N 2.186805 1.354671 0.000000 9 N 8.184099 6.621748 6.151254 0.000000 10 N 15.681148 14.238703 13.681910 7.618395 0.000000 11 C 1.354679 1.321079 2.090539 7.813727 15.413243 12 C 1.322464 2.200081 1.340693 7.195946 14.604190 13 C 3.609881 2.432697 1.452894 4.911398 12.369201 14 C 4.481133 2.871847 2.438685 3.779779 11.382612 15 C 4.926718 3.738795 3.287667 3.586582 10.941806 16 C 5.550128 4.224334 4.206935 3.991148 11.060161 17 C 6.150520 5.186854 5.149545 4.761676 11.236921 18 C 6.428524 5.862305 5.524232 5.009184 11.058764 19 C 5.680478 5.366310 4.757089 4.977120 11.295599 20 C 4.769366 4.270463 3.539607 4.481089 11.391467 21 C 5.780523 4.333646 3.761858 2.408452 9.953811 22 C 7.085770 5.394763 5.047692 1.301467 8.877382 23 C 9.194163 7.255917 7.183795 2.306870 7.768638 24 C 9.301875 7.567644 7.257874 1.376948 6.865992 25 C 10.628912 8.981085 8.587033 2.459198 5.390249 26 C 11.807144 10.040022 9.744831 3.736940 4.831829 27 C 13.040857 11.342282 10.981989 4.876443 3.509247 28 C 13.214932 11.691988 11.194003 5.074490 2.595235 29 C 12.181824 10.805349 10.209664 4.228931 3.510461 30 C 10.855489 9.431962 8.869772 2.845406 4.833224 31 C 14.573419 13.098205 12.564666 6.476475 1.159792 32 H 2.150481 2.100285 3.131221 8.565064 16.163995 33 H 2.150120 3.228137 2.129109 7.343432 14.526640 34 H 5.853194 4.202055 4.460214 4.101902 11.176798 35 H 7.467802 6.944517 6.606745 5.430248 10.758481 36 H 6.030857 4.880500 4.037371 2.570327 9.725877 37 H 10.054575 8.034036 8.076837 3.349666 7.731494 38 H 11.850343 9.953008 9.787376 4.090919 5.633235 39 H 13.950822 12.179311 11.880605 5.838990 3.490917 40 H 12.497860 11.280375 10.589071 4.861924 3.493137 41 H 10.078908 8.807582 8.150751 2.478435 5.649733 42 H 3.933211 3.307509 2.068399 4.962422 12.159653 43 H 4.154984 2.793087 2.085032 5.130915 12.479494 11 12 13 14 15 11 C 0.000000 12 C 2.092161 0.000000 13 C 3.480990 2.537427 0.000000 14 C 4.057260 3.614919 1.517764 0.000000 15 C 4.662080 4.124691 2.691158 1.570682 0.000000 16 C 5.049808 5.043669 3.894464 2.590593 1.479810 17 C 5.783019 5.747718 4.992613 3.828021 2.451828 18 C 6.360169 5.892263 5.311090 4.373054 2.813286 19 C 5.837731 4.978893 4.516251 3.893487 2.433458 20 C 4.889044 3.912950 3.184991 2.686315 1.470027 21 C 5.479280 4.794438 2.598780 1.469542 1.584039 22 C 6.612158 6.178155 3.885781 2.621236 2.680515 23 C 8.507197 8.408617 6.088442 4.794671 4.887630 24 C 8.798047 8.382201 6.045999 4.836340 4.719493 25 C 10.197213 9.653549 7.328674 6.190768 5.947802 26 C 11.284941 10.870364 8.493537 7.334530 7.187489 27 C 12.576104 12.063401 9.702508 8.585472 8.354938 28 C 12.883697 12.173599 9.896013 8.853026 8.476591 29 C 11.951631 11.107693 8.923052 7.939315 7.462556 30 C 10.587696 9.804413 7.595700 6.570123 6.132363 31 C 14.279853 13.510345 11.257111 10.248061 9.831797 32 H 1.080202 3.136220 4.463167 4.873811 5.430888 33 H 3.150212 1.079562 2.876752 4.063639 4.431544 34 H 5.117041 5.456710 4.160565 2.759503 2.219739 35 H 7.421069 6.943041 6.348371 5.372674 3.805412 36 H 5.952795 4.892972 2.756984 2.178428 2.211843 37 H 9.280702 9.332491 7.031584 5.735929 5.864777 38 H 11.217720 10.982109 8.579915 7.388709 7.383717 39 H 13.428833 12.998981 10.608298 9.477507 9.304157 40 H 12.376000 11.388751 9.316710 8.419521 7.843491 41 H 9.910747 8.999321 6.899834 5.948166 5.403675 42 H 4.145447 2.666282 1.086397 2.176406 2.905364 43 H 3.904048 3.175210 1.092999 2.120645 3.560877 16 17 18 19 20 16 C 0.000000 17 C 1.346399 0.000000 18 C 2.412868 1.449188 0.000000 19 C 2.772644 2.381072 1.350115 0.000000 20 C 2.440512 2.730527 2.350617 1.335752 0.000000 21 C 2.639605 3.732592 4.054866 3.638271 2.644958 22 C 3.100746 4.134965 4.640569 4.577953 3.861019 23 C 4.748653 5.590466 6.309108 6.614964 6.126476 24 C 4.819304 5.536369 5.946461 6.131853 5.729600 25 C 6.056136 6.587281 6.802972 7.013334 6.773075 26 C 7.171136 7.702705 8.028314 8.334770 8.100373 27 C 8.360046 8.779797 8.969865 9.279066 9.146544 28 C 8.592539 8.894268 8.856392 9.087223 9.061514 29 C 7.696374 7.957565 7.770805 7.899372 7.904151 30 C 6.387995 6.754096 6.667964 6.772860 6.672967 31 C 9.949337 10.174819 10.051318 10.286302 10.334537 32 H 5.578624 6.238204 6.942997 6.575312 5.731932 33 H 5.522814 6.137558 6.035473 4.945698 3.930595 34 H 1.082034 2.111735 3.398044 3.854511 3.429467 35 H 3.307181 2.186105 1.088456 2.159855 3.326942 36 H 3.478966 4.385713 4.370512 3.695266 2.711722 37 H 5.577179 6.363869 7.170055 7.581694 7.136654 38 H 7.269879 7.892026 8.398933 8.757977 8.443322 39 H 9.244457 9.674150 9.935444 10.295022 10.154414 40 H 8.156858 8.315109 7.941670 7.995094 8.094714 41 H 5.796951 6.124114 5.883368 5.863437 5.783215 42 H 4.304752 5.247021 5.269377 4.266085 2.962122 43 H 4.680926 5.880315 6.294742 5.549954 4.219308 21 22 23 24 25 21 C 0.000000 22 C 1.477157 0.000000 23 C 3.889256 2.423881 0.000000 24 C 3.612200 2.217251 1.367359 0.000000 25 C 4.863784 3.588607 2.539923 1.475897 0.000000 26 C 6.093500 4.721496 3.029752 2.508577 1.400430 27 C 7.278765 5.973951 4.411024 3.779779 2.421911 28 C 7.450207 6.309384 5.210502 4.270778 2.795015 29 C 6.490125 5.520770 4.950557 3.765074 2.421810 30 C 5.130598 4.135898 3.768294 2.485934 1.399892 31 C 8.828383 7.727487 6.621888 5.706207 4.230457 32 H 6.304986 7.325802 9.050317 9.461543 10.889492 33 H 5.010964 6.462656 8.797731 8.609911 9.786141 34 H 2.962534 3.079826 4.315958 4.690031 6.019358 35 H 4.885538 5.277238 6.696121 6.245245 6.910205 36 H 1.085142 2.128394 4.478829 3.909807 4.946489 37 H 4.932034 3.482967 1.080075 2.210870 2.943489 38 H 6.288624 4.841003 2.738705 2.738047 2.162303 39 H 8.220193 6.865891 5.072825 4.653781 3.404689 40 H 6.950871 6.156503 5.889937 4.632648 3.404650 41 H 4.480532 3.741673 4.033833 2.677740 2.146993 42 H 2.758357 4.154021 6.488016 6.216898 7.367326 43 H 3.076782 4.111397 6.090081 6.144422 7.430041 26 27 28 29 30 26 C 0.000000 27 C 1.385498 0.000000 28 C 2.408198 1.399638 0.000000 29 C 2.787594 2.425007 1.399017 0.000000 30 C 2.412725 2.787797 2.408276 1.386054 0.000000 31 C 3.720284 2.454079 1.435443 2.454697 3.721187 32 H 11.919380 13.236830 13.612942 12.730818 11.357099 33 H 11.056838 12.181278 12.176355 11.041256 9.793381 34 H 6.990114 8.252026 8.658253 7.906076 6.579005 35 H 8.089051 8.909213 8.703253 7.627447 6.657372 36 H 6.250226 7.318825 7.319014 6.247497 4.960272 37 H 2.923903 4.254115 5.283836 5.303676 4.304013 38 H 1.084354 2.131402 3.384877 3.871787 3.401480 39 H 2.147075 1.083964 2.156791 3.406804 3.871744 40 H 3.871660 3.406932 2.156193 1.084073 2.147687 41 H 3.391955 3.871099 3.392887 2.145202 1.083340 42 H 8.609929 9.730052 9.774298 8.704960 7.438396 43 H 8.498969 9.723593 10.003669 9.119442 7.804409 31 32 33 34 35 31 C 0.000000 32 H 15.022044 0.000000 33 H 13.465124 4.165625 0.000000 34 H 10.046436 5.512422 6.079427 0.000000 35 H 9.808343 7.970556 7.032318 4.190595 0.000000 36 H 8.636729 6.876050 4.876312 3.971989 5.134109 37 H 6.623841 9.745191 9.775784 5.018136 7.497380 38 H 4.583464 11.782877 11.262584 6.928965 8.530577 39 H 2.674931 14.052379 13.153507 9.056025 9.862234 40 H 2.676020 13.196863 11.228072 8.489581 7.721393 41 H 4.597148 10.724825 8.921529 6.142060 5.904051 42 H 11.081937 5.194621 2.573179 4.781397 6.252553 43 H 11.366443 4.810889 3.530174 4.758666 7.315556 36 37 38 39 40 36 H 0.000000 37 H 5.551289 0.000000 38 H 6.588928 2.281081 0.000000 39 H 8.308921 4.708369 2.454778 0.000000 40 H 6.577876 6.321327 4.955823 4.301706 0.000000 41 H 4.180522 4.774886 4.295213 4.955049 2.476676 42 H 2.493499 7.494852 8.824111 10.685860 8.982580 43 H 3.218047 6.969050 8.504667 10.575872 9.575128 41 42 43 41 H 0.000000 42 H 6.643371 0.000000 43 H 7.204178 1.776956 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3249964 0.0642620 0.0618946 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.0106646894 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2862.9765435820 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ 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-94797.chk" B after Tr= -0.000001 -0.000014 0.000008 Rot= 1.000000 0.000000 -0.000001 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36561243. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1807. Iteration 1 A*A^-1 deviation from orthogonality is 1.90D-15 for 1935 1858. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 2128. Iteration 1 A^-1*A deviation from orthogonality is 1.84D-15 for 3007 2913. Error on total polarization charges = 0.00838 SCF Done: E(RwB97XD) = -1754.31092692 A.U. after 5 cycles NFock= 5 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 0.000000274 -0.000000688 -0.000001424 2 9 -0.000002188 -0.000003926 -0.000000160 3 9 -0.000003798 -0.000000068 0.000001094 4 8 0.000001778 -0.000000906 0.000000834 5 1 0.000001243 0.000000553 -0.000001362 6 7 0.000002238 0.000000172 -0.000003429 7 7 -0.000001491 0.000004548 0.000002378 8 7 0.000002702 -0.000002062 -0.000001022 9 7 -0.000001381 -0.000000840 0.000001129 10 7 -0.000000073 -0.000002322 -0.000001157 11 6 0.000002682 0.000002762 0.000001416 12 6 -0.000004368 0.000001133 0.000003831 13 6 -0.000001705 0.000000376 0.000000149 14 6 0.000004543 0.000005827 -0.000002079 15 6 -0.000002466 -0.000002825 0.000000933 16 6 -0.000000837 -0.000000881 -0.000000459 17 6 0.000003298 0.000001249 0.000000189 18 6 -0.000002161 -0.000004472 -0.000001347 19 6 -0.000002783 0.000000977 -0.000000236 20 6 0.000003868 0.000002540 -0.000000863 21 6 -0.000002386 -0.000001134 0.000003256 22 6 0.000001589 -0.000001533 0.000000774 23 6 0.000003833 0.000001142 -0.000000325 24 6 0.000000757 0.000001387 -0.000000615 25 6 0.000000122 0.000001096 0.000000210 26 6 0.000001224 0.000000679 -0.000001380 27 6 0.000000783 0.000001638 -0.000000020 28 6 0.000000300 -0.000002689 -0.000001074 29 6 -0.000002288 -0.000002066 0.000001993 30 6 -0.000001014 -0.000004034 -0.000001428 31 6 -0.000004322 0.000000879 0.000002182 32 1 0.000001933 0.000001207 -0.000000878 33 1 -0.000000888 0.000003453 -0.000000567 34 1 0.000000472 -0.000001400 -0.000000477 35 1 -0.000001381 -0.000001066 0.000000344 36 1 -0.000000326 0.000002500 -0.000000558 37 1 0.000001918 -0.000001965 -0.000000158 38 1 0.000001275 -0.000001977 -0.000000195 39 1 0.000000370 -0.000001459 0.000000560 40 1 -0.000002118 -0.000000371 0.000000067 41 1 -0.000000969 -0.000000047 -0.000000901 42 1 -0.000000635 0.000003207 0.000000233 43 1 0.000002376 0.000001405 0.000000542 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005827 RMS 0.000001976 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000003082 RMS 0.000000900 Search for a local minimum. Step number 20 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 DE= -1.64D-09 DEPred=-1.59D-09 R= 1.03D+00 Trust test= 1.03D+00 RLast= 4.90D-04 DXMaxT set to 1.80D-01 ITU= 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 -1 1 0 Eigenvalues --- 0.00189 0.00233 0.00607 0.01086 0.01115 Eigenvalues --- 0.01255 0.01453 0.01519 0.01676 0.01789 Eigenvalues --- 0.01837 0.01886 0.01906 0.02081 0.02095 Eigenvalues --- 0.02101 0.02151 0.02158 0.02184 0.02187 Eigenvalues --- 0.02201 0.02215 0.02217 0.02233 0.02358 Eigenvalues --- 0.02393 0.02396 0.02483 0.02514 0.02609 Eigenvalues --- 0.02843 0.03147 0.03455 0.04316 0.04630 Eigenvalues --- 0.05091 0.05667 0.05841 0.06564 0.06634 Eigenvalues --- 0.07676 0.08281 0.09199 0.10179 0.12161 Eigenvalues --- 0.12953 0.15477 0.15859 0.15920 0.15994 Eigenvalues --- 0.16000 0.16002 0.16007 0.16062 0.16335 Eigenvalues --- 0.16740 0.17547 0.17711 0.20324 0.20642 Eigenvalues --- 0.22000 0.22720 0.22869 0.23007 0.23621 Eigenvalues --- 0.23901 0.23936 0.24422 0.24577 0.24862 Eigenvalues --- 0.25005 0.25040 0.25755 0.25873 0.26973 Eigenvalues --- 0.28838 0.30286 0.30437 0.31270 0.32326 Eigenvalues --- 0.32926 0.33442 0.34530 0.34685 0.34991 Eigenvalues --- 0.35097 0.35180 0.35278 0.35338 0.35400 Eigenvalues --- 0.35426 0.35483 0.35607 0.35721 0.35790 Eigenvalues --- 0.35966 0.35985 0.37561 0.39605 0.40774 Eigenvalues --- 0.41968 0.42540 0.43630 0.45821 0.46572 Eigenvalues --- 0.46937 0.47919 0.48103 0.48948 0.49759 Eigenvalues --- 0.50067 0.51155 0.51692 0.52377 0.53971 Eigenvalues --- 0.54487 0.56396 0.56700 0.57885 0.60195 Eigenvalues --- 0.64342 0.68802 1.28980 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 20 19 18 17 16 15 14 13 12 11 RFO step: Lambda=-6.81876505D-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= 1.89386156D-03 Quartic linear search produced a step of -0.02115. Iteration 1 RMS(Cart)= 0.00008747 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29305 -0.00000 -0.00000 0.00000 0.00000 3.29305 R2 3.24018 0.00000 0.00000 -0.00000 -0.00000 3.24018 R3 2.53677 0.00000 0.00000 0.00000 0.00000 2.53678 R4 2.55222 -0.00000 -0.00000 -0.00000 -0.00000 2.55221 R5 1.84799 0.00000 0.00000 -0.00000 -0.00000 1.84799 R6 2.60079 0.00000 -0.00000 0.00001 0.00001 2.60079 R7 2.55997 -0.00000 -0.00000 0.00000 0.00000 2.55997 R8 2.49909 0.00000 -0.00000 0.00000 0.00000 2.49910 R9 2.55996 -0.00000 0.00000 -0.00000 -0.00000 2.55995 R10 2.49648 0.00000 0.00000 -0.00000 -0.00000 2.49648 R11 2.53354 -0.00000 0.00000 -0.00000 -0.00000 2.53354 R12 2.74557 -0.00000 0.00000 -0.00000 -0.00000 2.74557 R13 2.45942 -0.00000 -0.00000 0.00000 0.00000 2.45942 R14 2.60205 -0.00000 -0.00000 -0.00000 -0.00000 2.60205 R15 2.19169 -0.00000 -0.00000 0.00000 0.00000 2.19169 R16 2.04129 0.00000 0.00000 0.00000 0.00000 2.04129 R17 2.04008 0.00000 0.00000 0.00000 0.00000 2.04008 R18 2.86816 -0.00000 -0.00000 -0.00000 -0.00000 2.86815 R19 2.05299 0.00000 0.00000 0.00000 0.00000 2.05299 R20 2.06547 0.00000 0.00000 0.00000 0.00000 2.06547 R21 2.96816 -0.00000 0.00000 -0.00001 -0.00001 2.96815 R22 2.77703 0.00000 0.00000 -0.00000 -0.00000 2.77703 R23 2.79644 0.00000 0.00000 -0.00001 -0.00001 2.79643 R24 2.77795 0.00000 0.00000 -0.00000 -0.00000 2.77795 R25 2.99340 0.00000 -0.00000 0.00002 0.00002 2.99342 R26 2.54433 -0.00000 0.00000 -0.00000 -0.00000 2.54432 R27 2.04475 0.00000 0.00000 0.00000 0.00000 2.04475 R28 2.73857 -0.00000 0.00000 -0.00000 -0.00000 2.73856 R29 2.55135 0.00000 -0.00000 0.00001 0.00001 2.55135 R30 2.05688 0.00000 0.00000 0.00000 0.00000 2.05688 R31 2.52421 0.00000 -0.00000 0.00001 0.00001 2.52421 R32 2.79142 -0.00000 0.00000 -0.00001 -0.00001 2.79142 R33 2.05062 0.00000 0.00000 -0.00000 0.00000 2.05062 R34 2.58393 0.00000 -0.00000 0.00000 0.00000 2.58393 R35 2.04105 0.00000 0.00000 0.00000 0.00000 2.04105 R36 2.78904 0.00000 -0.00000 0.00000 0.00000 2.78904 R37 2.64643 -0.00000 -0.00000 -0.00000 -0.00000 2.64643 R38 2.64541 -0.00000 0.00000 -0.00000 -0.00000 2.64541 R39 2.61821 0.00000 -0.00000 0.00000 0.00000 2.61822 R40 2.04913 0.00000 0.00000 0.00000 0.00000 2.04913 R41 2.64493 -0.00000 0.00000 -0.00000 -0.00000 2.64493 R42 2.04839 0.00000 0.00000 -0.00000 -0.00000 2.04839 R43 2.64376 -0.00000 -0.00000 -0.00000 -0.00000 2.64376 R44 2.71259 0.00000 0.00000 0.00000 0.00000 2.71260 R45 2.61926 0.00000 -0.00000 0.00000 0.00000 2.61927 R46 2.04860 0.00000 0.00000 -0.00000 -0.00000 2.04860 R47 2.04722 0.00000 0.00000 0.00000 0.00000 2.04722 A1 1.55382 -0.00000 0.00000 -0.00000 -0.00000 1.55382 A2 1.86580 0.00000 -0.00000 0.00000 0.00000 1.86580 A3 1.79399 -0.00000 0.00000 -0.00001 -0.00001 1.79398 A4 1.79334 -0.00000 0.00000 -0.00000 -0.00000 1.79333 A5 1.90975 0.00000 -0.00000 0.00000 0.00000 1.90975 A6 2.09551 0.00000 0.00000 -0.00000 -0.00000 2.09551 A7 2.27768 -0.00000 -0.00000 0.00000 0.00000 2.27768 A8 1.94989 0.00000 0.00000 0.00000 0.00000 1.94989 A9 2.00092 0.00000 -0.00000 0.00001 0.00001 2.00092 A10 2.15846 -0.00000 0.00000 -0.00001 -0.00001 2.15845 A11 2.12381 0.00000 0.00000 0.00000 0.00000 2.12381 A12 1.92675 0.00000 -0.00000 0.00001 0.00000 1.92676 A13 2.21230 -0.00000 -0.00000 -0.00000 -0.00000 2.21230 A14 2.14413 0.00000 0.00000 -0.00000 -0.00000 2.14413 A15 1.92572 -0.00000 0.00000 -0.00001 -0.00001 1.92571 A16 1.88882 0.00000 -0.00000 0.00000 0.00000 1.88882 A17 1.90501 -0.00000 0.00000 0.00000 0.00000 1.90501 A18 1.96050 -0.00000 -0.00000 -0.00000 -0.00000 1.96050 A19 1.87660 0.00000 0.00000 0.00000 0.00000 1.87661 A20 1.90664 -0.00000 0.00000 0.00000 0.00000 1.90664 A21 1.97504 -0.00000 0.00000 -0.00000 -0.00000 1.97504 A22 2.00790 0.00000 0.00000 -0.00001 -0.00001 2.00790 A23 2.00665 0.00000 0.00000 -0.00001 -0.00001 2.00664 A24 2.11578 0.00000 0.00000 -0.00000 -0.00000 2.11578 A25 2.11002 0.00000 -0.00000 0.00001 0.00001 2.11003 A26 2.02853 0.00000 -0.00000 0.00001 0.00001 2.02854 A27 2.16577 -0.00000 -0.00000 -0.00000 -0.00000 2.16577 A28 1.94870 0.00000 -0.00000 0.00000 0.00000 1.94870 A29 2.07588 0.00000 -0.00000 0.00001 0.00001 2.07589 A30 2.09367 -0.00000 0.00000 -0.00003 -0.00003 2.09364 A31 2.09916 -0.00000 -0.00000 -0.00000 -0.00000 2.09916 A32 2.08196 0.00000 0.00000 0.00000 0.00000 2.08197 A33 2.10194 -0.00000 0.00000 -0.00000 -0.00000 2.10194 A34 2.10914 -0.00000 0.00000 -0.00001 -0.00001 2.10914 A35 2.07590 0.00000 -0.00000 0.00000 0.00000 2.07591 A36 2.08196 0.00000 0.00000 0.00000 0.00000 2.08196 A37 2.03345 0.00000 -0.00000 0.00001 0.00001 2.03347 A38 2.06420 0.00000 0.00000 -0.00000 -0.00000 2.06420 A39 2.16993 -0.00000 0.00000 -0.00001 -0.00001 2.16992 A40 2.13160 -0.00000 0.00000 -0.00002 -0.00002 2.13158 A41 2.06232 -0.00000 0.00000 -0.00001 -0.00001 2.06231 A42 2.11704 0.00000 0.00000 -0.00000 -0.00000 2.11704 A43 2.09820 -0.00000 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2.10770 A62 2.10200 -0.00000 -0.00000 0.00000 0.00000 2.10200 A63 2.07341 -0.00000 0.00000 -0.00000 -0.00000 2.07341 A64 2.08893 0.00000 0.00000 0.00000 0.00000 2.08894 A65 2.09960 0.00000 0.00000 -0.00000 -0.00000 2.09960 A66 2.09463 -0.00000 -0.00000 0.00000 0.00000 2.09463 A67 2.09626 -0.00000 -0.00000 -0.00000 -0.00000 2.09625 A68 2.09265 0.00000 0.00000 0.00000 0.00000 2.09265 A69 2.09428 0.00000 0.00000 -0.00000 -0.00000 2.09427 A70 2.08913 0.00000 0.00000 -0.00000 -0.00000 2.08913 A71 2.09442 -0.00000 -0.00000 0.00000 0.00000 2.09442 A72 2.09963 -0.00000 0.00000 -0.00000 -0.00000 2.09963 A73 2.10753 0.00000 -0.00000 0.00000 0.00000 2.10754 A74 2.07912 -0.00000 -0.00000 -0.00000 -0.00000 2.07912 A75 2.09653 0.00000 0.00000 -0.00000 -0.00000 2.09653 A76 3.14130 -0.00000 -0.00000 0.00000 0.00000 3.14131 A77 3.14157 0.00000 0.00000 0.00005 0.00005 3.14162 D1 0.00756 -0.00000 -0.00000 -0.00003 -0.00003 0.00753 D2 3.13402 -0.00000 -0.00000 -0.00001 -0.00001 3.13402 D3 -0.00858 0.00000 0.00000 0.00003 0.00003 -0.00855 D4 3.12221 0.00000 0.00000 0.00002 0.00002 3.12222 D5 -0.84974 -0.00000 0.00000 -0.00001 -0.00001 -0.84975 D6 1.68643 -0.00000 0.00000 -0.00003 -0.00003 1.68640 D7 2.90937 -0.00000 0.00000 -0.00002 -0.00002 2.90935 D8 -0.00811 -0.00000 0.00000 -0.00001 -0.00001 -0.00812 D9 3.13418 -0.00000 -0.00000 -0.00002 -0.00002 3.13416 D10 0.00722 0.00000 0.00000 0.00005 0.00005 0.00727 D11 -3.13092 0.00000 -0.00000 0.00000 0.00000 -3.13092 D12 -0.00066 0.00000 0.00000 0.00006 0.00006 -0.00060 D13 3.11942 0.00000 0.00000 0.00003 0.00003 3.11946 D14 0.00555 -0.00000 -0.00000 -0.00003 -0.00003 0.00552 D15 -3.13672 -0.00000 -0.00000 -0.00002 -0.00002 -3.13674 D16 -0.00439 -0.00000 -0.00000 -0.00007 -0.00007 -0.00446 D17 3.13392 -0.00000 -0.00000 -0.00002 -0.00003 3.13389 D18 -3.12150 -0.00000 0.00000 -0.00004 -0.00004 -3.12154 D19 0.01680 -0.00000 0.00000 0.00000 0.00000 0.01681 D20 -0.84189 0.00000 0.00000 0.00001 0.00001 -0.84187 D21 -2.99333 0.00000 0.00000 0.00002 0.00002 -2.99331 D22 1.21659 0.00000 0.00000 0.00001 0.00001 1.21660 D23 2.27303 -0.00000 -0.00000 -0.00002 -0.00002 2.27301 D24 0.12159 0.00000 -0.00000 -0.00001 -0.00001 0.12157 D25 -1.95168 -0.00000 -0.00000 -0.00002 -0.00002 -1.95170 D26 -0.00428 0.00000 0.00000 0.00002 0.00002 -0.00426 D27 -3.13170 0.00000 0.00000 0.00000 0.00000 -3.13170 D28 -0.00262 0.00000 0.00000 0.00000 0.00000 -0.00262 D29 -3.13488 -0.00000 -0.00000 -0.00001 -0.00001 -3.13488 D30 1.17191 -0.00000 -0.00000 0.00001 0.00000 1.17191 D31 -1.32249 -0.00000 -0.00000 0.00003 0.00002 -1.32246 D32 -2.62786 -0.00000 -0.00000 0.00000 0.00000 -2.62785 D33 -3.00213 -0.00000 -0.00000 0.00000 0.00000 -3.00213 D34 0.78666 -0.00000 -0.00000 0.00002 0.00002 0.78668 D35 -0.51871 -0.00000 -0.00000 0.00000 -0.00000 -0.51871 D36 -0.90395 -0.00000 -0.00000 0.00001 0.00001 -0.90394 D37 2.88484 0.00000 -0.00000 0.00003 0.00002 2.88487 D38 1.57947 0.00000 -0.00000 0.00000 0.00000 1.57948 D39 -0.03442 -0.00000 0.00000 -0.00001 -0.00001 -0.03443 D40 -2.58442 -0.00000 0.00000 -0.00004 -0.00004 -2.58446 D41 2.44874 -0.00000 0.00000 -0.00003 -0.00003 2.44871 D42 -0.10127 -0.00000 0.00000 -0.00006 -0.00006 -0.10133 D43 0.07855 -0.00000 0.00000 0.00001 0.00001 0.07855 D44 2.67208 0.00000 -0.00000 0.00002 0.00002 2.67210 D45 -2.39383 0.00000 -0.00000 0.00001 0.00001 -2.39382 D46 0.19970 0.00000 -0.00000 0.00003 0.00002 0.19973 D47 -2.89636 0.00000 0.00000 -0.00002 -0.00002 -2.89638 D48 0.26214 0.00000 0.00000 -0.00003 -0.00003 0.26211 D49 -0.27481 -0.00000 -0.00000 0.00001 0.00001 -0.27480 D50 2.88369 -0.00000 -0.00000 -0.00000 -0.00000 2.88369 D51 2.28129 -0.00000 0.00000 -0.00002 -0.00002 2.28126 D52 -0.84340 -0.00000 0.00000 -0.00003 -0.00003 -0.84343 D53 0.05893 0.00000 -0.00000 0.00001 0.00001 0.05894 D54 3.08815 -0.00000 -0.00000 0.00002 0.00002 3.08817 D55 -2.51430 0.00000 0.00000 -0.00002 -0.00002 -2.51432 D56 0.51491 -0.00000 0.00000 -0.00001 -0.00001 0.51491 D57 1.21950 -0.00000 0.00000 -0.00001 -0.00001 1.21950 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0.00159 0.00000 0.00000 -0.00000 -0.00000 0.00159 Item Value Threshold Converged? Maximum Force 0.000003 0.000002 NO RMS Force 0.000001 0.000001 YES Maximum Displacement 0.000392 0.000006 NO RMS Displacement 0.000087 0.000004 NO Predicted change in Energy=-6.957175D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.698640 5.255618 7.297016 2 9 0 -1.098356 8.020969 3.889358 3 9 0 3.916418 9.708278 4.006312 4 8 0 3.114782 5.639118 4.848425 5 1 0 3.293460 5.419470 3.912399 6 7 0 5.245527 7.458472 0.932321 7 7 0 4.379201 6.033944 2.446625 8 7 0 4.970321 7.082063 3.068839 9 7 0 2.057554 7.509887 8.469808 10 7 0 -0.507755 9.397682 15.390453 11 6 0 4.568145 6.309318 1.168455 12 6 0 5.475762 7.918182 2.150752 13 6 0 4.955354 7.170356 4.518969 14 6 0 3.553397 6.928329 5.047683 15 6 0 2.441507 8.032694 4.942325 16 6 0 1.081367 7.560735 4.600124 17 6 0 0.136009 8.437749 4.212910 18 6 0 0.376417 9.857462 4.376490 19 6 0 1.665003 10.258679 4.339171 20 6 0 2.680489 9.398562 4.454199 21 6 0 3.101112 7.551024 6.299578 22 6 0 2.320478 6.882263 7.360404 23 6 0 1.044230 5.475812 8.866479 24 6 0 1.333878 6.725487 9.339859 25 6 0 0.939457 7.282818 10.648327 26 6 0 0.403442 6.470777 11.655541 27 6 0 0.027377 7.009745 12.875253 28 6 0 0.189714 8.380480 13.107014 29 6 0 0.730777 9.201258 12.111614 30 6 0 1.101299 8.651365 10.894452 31 6 0 -0.196022 8.943271 14.369938 32 1 0 4.204455 5.657302 0.387789 33 1 0 5.989556 8.831493 2.410243 34 1 0 0.851260 6.506454 4.679752 35 1 0 -0.454179 10.488519 4.687317 36 1 0 3.741259 8.326368 6.707728 37 1 0 0.481647 4.685475 9.341273 38 1 0 0.286268 5.404458 11.497246 39 1 0 -0.385438 6.373989 13.650092 40 1 0 0.857103 10.262475 12.293471 41 1 0 1.520847 9.280600 10.118778 42 1 0 5.341397 8.145039 4.803965 43 1 0 5.601841 6.391959 4.932250 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.204083 0.000000 3 F 5.964349 5.292319 0.000000 4 O 2.854493 4.933919 4.232001 0.000000 5 H 3.745121 5.104545 4.334832 0.977914 0.000000 6 N 7.611985 7.021775 4.034548 4.815183 4.104748 7 N 5.596203 6.002781 4.018398 2.742861 1.924813 8 N 5.649538 6.195454 2.981036 2.948227 2.507523 9 N 2.566319 5.585830 5.311412 4.210930 5.164038 10 N 9.355672 11.598246 12.217546 11.763670 12.728752 11 C 6.848620 6.514776 4.475612 4.012930 3.153709 12 C 6.916642 6.800908 3.013155 4.248035 3.756249 13 C 4.689345 6.145515 2.789848 2.416803 2.489060 14 C 3.361188 4.916745 2.990712 1.376281 1.906067 15 C 3.715989 3.693171 2.420551 2.488237 2.935219 16 C 3.601085 2.338418 3.605838 2.808744 3.154574 17 C 4.698881 1.342404 3.993547 4.136339 4.378334 18 C 5.608450 2.405194 3.562428 5.051316 5.331068 19 C 5.812108 3.584108 2.341496 4.868423 5.123665 20 C 5.119533 4.061585 1.350573 3.804924 4.062321 21 C 2.868920 4.864724 3.252313 2.400295 3.206111 22 C 1.742606 5.003323 4.667260 2.913137 3.869780 23 C 1.714629 5.986671 7.055810 4.523120 5.441058 24 C 2.542986 6.107536 6.634251 4.952252 5.916331 25 C 3.989634 7.097972 7.672126 6.408795 7.374694 26 C 4.706473 8.060526 9.018487 7.374269 8.331488 27 C 6.081679 9.112418 10.053101 8.708655 9.671041 28 C 6.767400 9.314158 9.923414 9.180163 10.146022 29 C 6.299618 8.505544 8.723606 8.433637 9.385967 30 C 4.982917 7.369343 7.515878 7.048559 7.999986 31 C 8.198460 10.559706 11.175962 10.608395 11.573840 32 H 7.360563 6.779950 5.439401 4.591840 3.648199 33 H 7.421549 7.285824 2.759364 4.939667 4.600794 34 H 3.022038 2.592196 4.483345 2.429867 2.781134 35 H 6.231245 2.672172 4.491621 6.023299 6.351422 36 H 3.734844 5.608774 3.039409 3.327280 4.057640 37 H 2.446451 6.583715 8.092466 5.294197 6.157736 38 H 4.433834 8.163533 9.370963 7.229273 8.159249 39 H 6.779065 9.924350 11.073660 9.500575 10.453137 40 H 7.123298 8.915003 8.851189 9.049932 9.981629 41 H 4.918784 6.874051 6.579051 6.601337 7.521278 42 H 5.275769 6.505561 2.260649 3.352526 3.523871 43 H 4.703017 6.973804 3.833534 2.599857 2.704525 6 7 8 9 10 6 N 0.000000 7 N 2.252314 0.000000 8 N 2.186809 1.354669 0.000000 9 N 8.184103 6.621721 6.151237 0.000000 10 N 15.681147 14.238671 13.681870 7.618392 0.000000 11 C 1.354680 1.321079 2.090535 7.813718 15.413240 12 C 1.322466 2.200078 1.340690 7.195925 14.604146 13 C 3.609883 2.432693 1.452893 4.911381 12.369143 14 C 4.481134 2.871825 2.438675 3.779775 11.382598 15 C 4.926702 3.738740 3.287636 3.586626 10.941878 16 C 5.550087 4.224258 4.206890 3.991238 11.060329 17 C 6.150482 5.186783 5.149501 4.761769 11.237142 18 C 6.428506 5.862248 5.524197 5.009249 11.058956 19 C 5.680487 5.366282 4.757075 4.977159 11.295708 20 C 4.769381 4.270437 3.539594 4.481100 11.391512 21 C 5.780531 4.333624 3.761854 2.408444 9.953796 22 C 7.085773 5.394739 5.047685 1.301468 8.877382 23 C 9.194166 7.255898 7.183791 2.306867 7.768652 24 C 9.301880 7.567622 7.257862 1.376946 6.865997 25 C 10.628916 8.981060 8.587014 2.459196 5.390253 26 C 11.807149 10.040001 9.744819 3.736941 4.831833 27 C 13.040862 11.342259 10.981971 4.876444 3.509250 28 C 13.214935 11.691960 11.193974 5.074488 2.595237 29 C 12.181825 10.805317 10.209628 4.228926 3.510460 30 C 10.855490 9.431930 8.869738 2.845398 4.833225 31 C 14.573422 13.098177 12.564634 6.476474 1.159792 32 H 2.150479 2.100286 3.131218 8.565063 16.164012 33 H 2.150121 3.228134 2.129106 7.343406 14.526578 34 H 5.853132 4.201962 4.460160 4.102018 11.176995 35 H 7.467786 6.944459 6.606710 5.430312 10.758713 36 H 6.030870 4.880489 4.037375 2.570298 9.725818 37 H 10.054578 8.034019 8.076835 3.349663 7.731519 38 H 11.850353 9.952994 9.787378 4.090925 5.633238 39 H 13.950827 12.179290 11.880591 5.838991 3.490921 40 H 12.497858 11.280338 10.589024 4.861915 3.493136 41 H 10.078908 8.807548 8.150711 2.478423 5.649733 42 H 3.933217 3.307507 2.068400 4.962404 12.159581 43 H 4.154978 2.793091 2.085033 5.130892 12.479404 11 12 13 14 15 11 C 0.000000 12 C 2.092156 0.000000 13 C 3.480986 2.537425 0.000000 14 C 4.057253 3.614902 1.517762 0.000000 15 C 4.662050 4.124646 2.691149 1.570675 0.000000 16 C 5.049754 5.043600 3.894452 2.590594 1.479807 17 C 5.782971 5.747644 4.992599 3.828019 2.451823 18 C 6.360141 5.892201 5.311073 4.373045 2.813280 19 C 5.837732 4.978854 4.516245 3.893488 2.433467 20 C 4.889048 3.912921 3.184982 2.686307 1.470026 21 C 5.479274 4.794427 2.598787 1.469542 1.584051 22 C 6.612148 6.178141 3.885785 2.621238 2.680531 23 C 8.507190 8.408605 6.088449 4.794676 4.887638 24 C 8.798041 8.382183 6.045989 4.836340 4.719527 25 C 10.197208 9.653524 7.328649 6.190763 5.947850 26 C 11.284936 10.870346 8.493525 7.334531 7.187528 27 C 12.576100 12.063378 9.702486 8.585470 8.354986 28 C 12.883693 12.173566 9.895971 8.853017 8.476654 29 C 11.951628 11.107652 8.922996 7.939301 7.462629 30 C 10.587692 9.804375 7.595650 6.570109 6.132432 31 C 14.279850 13.510309 11.257063 10.248051 9.831866 32 H 1.080202 3.136215 4.463164 4.873808 5.430864 33 H 3.150208 1.079562 2.876747 4.063619 4.431498 34 H 5.116962 5.456633 4.160553 2.759509 2.219738 35 H 7.421041 6.942982 6.348354 5.372661 3.805405 36 H 5.952795 4.892969 2.757001 2.178429 2.211842 37 H 9.280694 9.332480 7.031593 5.735935 5.864782 38 H 11.217717 10.982105 8.579925 7.388719 7.383744 39 H 13.428828 12.998963 10.608283 9.477508 9.304199 40 H 12.375996 11.388700 9.316638 8.419500 7.843571 41 H 9.910743 8.999277 6.899770 5.948146 5.403753 42 H 4.145446 2.666282 1.086398 2.176403 2.905362 43 H 3.904038 3.175214 1.093000 2.120647 3.560874 16 17 18 19 20 16 C 0.000000 17 C 1.346399 0.000000 18 C 2.412866 1.449186 0.000000 19 C 2.772657 2.381082 1.350119 0.000000 20 C 2.440511 2.730523 2.350611 1.335756 0.000000 21 C 2.639622 3.732599 4.054859 3.638268 2.644947 22 C 3.100785 4.134992 4.640573 4.577956 3.861010 23 C 4.748691 5.590495 6.309106 6.614959 6.126460 24 C 4.819387 5.536455 5.946514 6.131881 5.729604 25 C 6.056247 6.587411 6.803068 7.013388 6.773092 26 C 7.171227 7.702808 8.028383 8.334807 8.100382 27 C 8.360158 8.779930 8.969966 9.279121 9.146562 28 C 8.592683 8.894450 8.856544 9.087309 9.061548 29 C 7.696538 7.957776 7.770991 7.899480 7.904195 30 C 6.388148 6.754288 6.668129 6.772955 6.673005 31 C 9.949492 10.175018 10.051488 10.286398 10.334577 32 H 5.578576 6.238165 6.942980 6.575326 5.731945 33 H 5.522746 6.137479 6.035401 4.945643 3.930554 34 H 1.082034 2.111735 3.398043 3.854525 3.429466 35 H 3.307178 2.186102 1.088456 2.159853 3.326934 36 H 3.478967 4.385698 4.370478 3.695230 2.711683 37 H 5.577210 6.363892 7.170048 7.581686 7.136637 38 H 7.269939 7.892084 8.398961 8.757991 8.443321 39 H 9.244556 9.674265 9.935527 10.295066 10.154427 40 H 8.157039 8.315351 7.941894 7.995224 8.094768 41 H 5.797122 6.124333 5.883567 5.863555 5.783264 42 H 4.304744 5.247008 5.269360 4.266073 2.962109 43 H 4.680922 5.880308 6.294731 5.549951 4.219300 21 22 23 24 25 21 C 0.000000 22 C 1.477153 0.000000 23 C 3.889247 2.423876 0.000000 24 C 3.612193 2.217251 1.367359 0.000000 25 C 4.863774 3.588607 2.539927 1.475897 0.000000 26 C 6.093496 4.721498 3.029758 2.508579 1.400429 27 C 7.278759 5.973954 4.411033 3.779783 2.421913 28 C 7.450196 6.309385 5.210512 4.270781 2.795017 29 C 6.490109 5.520768 4.950565 3.765075 2.421811 30 C 5.130581 4.135893 3.768297 2.485932 1.399890 31 C 8.828371 7.727489 6.621899 5.706211 4.230461 32 H 6.304983 7.325795 9.050312 9.461543 10.889498 33 H 5.010952 6.462641 8.797717 8.609889 9.786108 34 H 2.962565 3.079891 4.316033 4.690149 6.019502 35 H 4.885525 5.277234 6.696107 6.245295 6.910310 36 H 1.085142 2.128390 4.478821 3.909785 4.946454 37 H 4.932026 3.482961 1.080075 2.210871 2.943497 38 H 6.288628 4.841010 2.738711 2.738051 2.162304 39 H 8.220188 6.865894 5.072833 4.653784 3.404690 40 H 6.950849 6.156497 5.889944 4.632648 3.404650 41 H 4.480509 3.741665 4.033836 2.677737 2.146991 42 H 2.758368 4.154027 6.488022 6.216886 7.367297 43 H 3.076795 4.111408 6.090099 6.144410 7.430006 26 27 28 29 30 26 C 0.000000 27 C 1.385500 0.000000 28 C 2.408198 1.399636 0.000000 29 C 2.787593 2.425004 1.399016 0.000000 30 C 2.412721 2.787795 2.408277 1.386056 0.000000 31 C 3.720286 2.454080 1.435445 2.454698 3.721190 32 H 11.919383 13.236837 13.612955 12.730834 11.357111 33 H 11.056816 12.181247 12.176309 11.041199 9.793329 34 H 6.990239 8.252171 8.658427 7.906266 6.579183 35 H 8.089123 8.909325 8.703432 7.627670 6.657565 36 H 6.250207 7.318797 7.318966 6.247433 4.960209 37 H 2.923912 4.254129 5.283853 5.303692 4.304024 38 H 1.084355 2.131402 3.384876 3.871786 3.401477 39 H 2.147076 1.083964 2.156789 3.406802 3.871742 40 H 3.871658 3.406930 2.156193 1.084073 2.147688 41 H 3.391952 3.871097 3.392887 2.145204 1.083341 42 H 8.609915 9.730026 9.774246 8.704892 7.438335 43 H 8.498953 9.723560 10.003604 9.119358 7.804335 31 32 33 34 35 31 C 0.000000 32 H 15.022060 0.000000 33 H 13.465072 4.165620 0.000000 34 H 10.046620 5.512343 6.079355 0.000000 35 H 9.808546 7.970539 7.032249 4.190593 0.000000 36 H 8.636678 6.876052 4.876307 3.972010 5.134069 37 H 6.623861 9.745185 9.775771 5.018202 7.497360 38 H 4.583465 11.782876 11.262579 6.929058 8.530597 39 H 2.674932 14.052383 13.153482 9.056157 9.862324 40 H 2.676020 13.196881 11.228000 8.489785 7.721667 41 H 4.597150 10.724841 8.921467 6.142250 5.904284 42 H 11.081878 5.194622 2.573176 4.781393 6.252536 43 H 11.366369 4.810877 3.530179 4.758664 7.315544 36 37 38 39 40 36 H 0.000000 37 H 5.551282 0.000000 38 H 6.588931 2.281081 0.000000 39 H 8.308901 4.708380 2.454776 0.000000 40 H 6.577796 6.321343 4.955821 4.301704 0.000000 41 H 4.180437 4.774896 4.295212 4.955047 2.476676 42 H 2.493518 7.494860 8.824122 10.685842 8.982490 43 H 3.218077 6.969072 8.504684 10.575850 9.575020 41 42 43 41 H 0.000000 42 H 6.643293 0.000000 43 H 7.204085 1.776957 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3249934 0.0642615 0.0618947 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.0101523863 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2862.9760312721 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ 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-94797.chk" B after Tr= -0.000073 0.000029 -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= 36561243. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 3064. Iteration 1 A*A^-1 deviation from orthogonality is 2.72D-15 for 1226 241. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 3064. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 3338 1234. Error on total polarization charges = 0.00838 SCF Done: E(RwB97XD) = -1754.31092692 A.U. after 5 cycles NFock= 5 Conv=0.34D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000003729 0.000000172 0.000000014 2 9 -0.000001494 -0.000003025 -0.000000539 3 9 -0.000002934 0.000001044 0.000000727 4 8 0.000000841 0.000001033 0.000004717 5 1 0.000001818 0.000000803 -0.000003085 6 7 -0.000003384 0.000000974 0.000001023 7 7 0.000004695 0.000000788 -0.000000149 8 7 -0.000003115 0.000002377 0.000000024 9 7 0.000000044 -0.000001363 0.000000185 10 7 -0.000001706 -0.000002178 -0.000001893 11 6 0.000001271 0.000002874 -0.000001908 12 6 0.000004803 -0.000000543 0.000002124 13 6 -0.000001798 0.000001449 0.000000893 14 6 0.000003254 0.000001585 -0.000001862 15 6 -0.000002089 -0.000000780 0.000003006 16 6 -0.000000027 -0.000002234 -0.000000412 17 6 0.000001999 0.000000960 0.000000562 18 6 -0.000001230 -0.000002978 -0.000000749 19 6 -0.000003245 -0.000002246 0.000000538 20 6 0.000002056 0.000003419 -0.000002208 21 6 -0.000002688 -0.000000016 -0.000000173 22 6 -0.000000419 -0.000000313 -0.000000026 23 6 0.000000404 0.000000623 0.000000125 24 6 0.000001266 0.000000108 -0.000000166 25 6 0.000000246 -0.000000466 0.000000318 26 6 0.000000628 0.000000418 0.000000264 27 6 0.000000889 -0.000000418 -0.000001652 28 6 -0.000001244 -0.000001084 -0.000000355 29 6 -0.000001924 -0.000002623 0.000000196 30 6 -0.000000892 -0.000001168 -0.000000453 31 6 -0.000000901 0.000000142 0.000002518 32 1 0.000001604 0.000001012 -0.000000492 33 1 -0.000000653 0.000003188 -0.000000652 34 1 0.000000461 -0.000001109 -0.000000017 35 1 -0.000001823 -0.000001138 -0.000000274 36 1 -0.000000043 0.000001746 -0.000000175 37 1 0.000001525 -0.000001600 0.000000102 38 1 0.000001321 -0.000001863 -0.000000254 39 1 0.000000287 -0.000001544 0.000000555 40 1 -0.000002116 -0.000000091 0.000000037 41 1 -0.000001043 -0.000000209 -0.000000494 42 1 -0.000000370 0.000002537 -0.000000004 43 1 0.000002000 0.000001736 0.000000067 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004803 RMS 0.000001689 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000003104 RMS 0.000000718 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= -3.22D-10 DEPred=-6.96D-10 R= 4.62D-01 Trust test= 4.62D-01 RLast= 3.24D-04 DXMaxT set to 1.80D-01 ITU= 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 -1 1 ITU= 0 Eigenvalues --- 0.00191 0.00203 0.00583 0.01085 0.01109 Eigenvalues --- 0.01255 0.01453 0.01518 0.01679 0.01789 Eigenvalues --- 0.01839 0.01885 0.01903 0.02070 0.02097 Eigenvalues --- 0.02101 0.02151 0.02158 0.02187 0.02188 Eigenvalues --- 0.02211 0.02216 0.02217 0.02313 0.02362 Eigenvalues --- 0.02393 0.02407 0.02479 0.02521 0.02609 Eigenvalues --- 0.02802 0.03177 0.04138 0.04653 0.05068 Eigenvalues --- 0.05284 0.05756 0.06106 0.06553 0.06652 Eigenvalues --- 0.07719 0.08387 0.09228 0.10247 0.12188 Eigenvalues --- 0.12952 0.15350 0.15860 0.15936 0.15998 Eigenvalues --- 0.16000 0.16005 0.16013 0.16067 0.16156 Eigenvalues --- 0.16749 0.17607 0.17754 0.20223 0.20652 Eigenvalues --- 0.22006 0.22721 0.22847 0.23037 0.23667 Eigenvalues --- 0.23913 0.24096 0.24468 0.24568 0.24873 Eigenvalues --- 0.25003 0.25045 0.25506 0.25877 0.27271 Eigenvalues --- 0.28924 0.30048 0.30545 0.31006 0.32353 Eigenvalues --- 0.33194 0.33638 0.34463 0.34720 0.35000 Eigenvalues --- 0.35091 0.35159 0.35267 0.35339 0.35399 Eigenvalues --- 0.35428 0.35470 0.35586 0.35743 0.35836 Eigenvalues --- 0.35967 0.35990 0.37662 0.40232 0.40973 Eigenvalues --- 0.41966 0.42561 0.44092 0.45845 0.46542 Eigenvalues --- 0.46724 0.47716 0.48110 0.48857 0.50081 Eigenvalues --- 0.50195 0.50889 0.51322 0.52339 0.53700 Eigenvalues --- 0.54776 0.56283 0.56927 0.57840 0.60288 Eigenvalues --- 0.64331 0.71470 1.28881 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 21 20 19 18 17 16 15 14 13 12 RFO step: Lambda=-4.13451722D-10. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.63817 0.36183 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003229 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29305 -0.00000 -0.00000 -0.00000 -0.00000 3.29304 R2 3.24018 0.00000 0.00000 0.00000 0.00000 3.24018 R3 2.53678 0.00000 -0.00000 0.00000 0.00000 2.53678 R4 2.55221 -0.00000 0.00000 -0.00001 -0.00000 2.55221 R5 1.84799 0.00000 0.00000 0.00000 0.00000 1.84799 R6 2.60079 -0.00000 -0.00000 0.00000 -0.00000 2.60079 R7 2.55997 -0.00000 -0.00000 -0.00000 -0.00000 2.55997 R8 2.49910 0.00000 -0.00000 0.00000 0.00000 2.49910 R9 2.55995 0.00000 0.00000 -0.00000 -0.00000 2.55995 R10 2.49648 0.00000 0.00000 0.00000 0.00000 2.49648 R11 2.53354 -0.00000 0.00000 -0.00000 -0.00000 2.53354 R12 2.74557 0.00000 0.00000 0.00000 0.00000 2.74557 R13 2.45942 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D109 0.00090 0.00000 0.00000 0.00000 0.00000 0.00090 D110 3.14146 0.00000 0.00000 0.00000 0.00000 3.14146 D111 -3.13897 -0.00000 0.00000 -0.00000 -0.00000 -3.13897 D112 0.00159 0.00000 0.00000 0.00000 0.00000 0.00159 Item Value Threshold Converged? Maximum Force 0.000003 0.000002 NO RMS Force 0.000001 0.000001 YES Maximum Displacement 0.000120 0.000006 NO RMS Displacement 0.000032 0.000004 NO Predicted change in Energy=-3.252214D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.698702 5.255583 7.297043 2 9 0 -1.098356 8.020983 3.889395 3 9 0 3.916424 9.708276 4.006330 4 8 0 3.114770 5.639112 4.848414 5 1 0 3.293425 5.419480 3.912377 6 7 0 5.245513 7.458499 0.932310 7 7 0 4.379181 6.033953 2.446593 8 7 0 4.970314 7.082054 3.068823 9 7 0 2.057569 7.509871 8.469812 10 7 0 -0.507819 9.397718 15.390414 11 6 0 4.568115 6.309354 1.168427 12 6 0 5.475781 7.918173 2.150750 13 6 0 4.955351 7.170335 4.518955 14 6 0 3.553398 6.928316 5.047678 15 6 0 2.441512 8.032693 4.942351 16 6 0 1.081368 7.560740 4.600155 17 6 0 0.136014 8.437759 4.212943 18 6 0 0.376426 9.857470 4.376521 19 6 0 1.665013 10.258679 4.339200 20 6 0 2.680499 9.398563 4.454224 21 6 0 3.101130 7.551005 6.299584 22 6 0 2.320505 6.882240 7.360415 23 6 0 1.044268 5.475789 8.866495 24 6 0 1.333898 6.725472 9.339866 25 6 0 0.939462 7.282813 10.648325 26 6 0 0.403456 6.470778 11.655547 27 6 0 0.027375 7.009756 12.875250 28 6 0 0.189688 8.380496 13.106995 29 6 0 0.730742 9.201267 12.111586 30 6 0 1.101280 8.651365 10.894432 31 6 0 -0.196062 8.943298 14.369910 32 1 0 4.204407 5.657361 0.387748 33 1 0 5.989591 8.831472 2.410250 34 1 0 0.851254 6.506461 4.679783 35 1 0 -0.454164 10.488535 4.687351 36 1 0 3.741291 8.326339 6.707732 37 1 0 0.481690 4.685448 9.341291 38 1 0 0.286302 5.404453 11.497266 39 1 0 -0.385432 6.374004 13.650097 40 1 0 0.857051 10.262490 12.293431 41 1 0 1.520824 9.280596 10.118753 42 1 0 5.341402 8.145015 4.803954 43 1 0 5.601840 6.391932 4.932225 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.204136 0.000000 3 F 5.964358 5.292320 0.000000 4 O 2.854493 4.933909 4.232003 0.000000 5 H 3.745126 5.104516 4.334827 0.977916 0.000000 6 N 7.611999 7.021781 4.034546 4.815194 4.104758 7 N 5.596221 6.002780 4.018404 2.742877 1.924828 8 N 5.649539 6.195456 2.981047 2.948231 2.507527 9 N 2.566318 5.585813 5.311403 4.210931 5.164038 10 N 9.355676 11.598171 12.217518 11.763674 12.728753 11 C 6.848642 6.514770 4.475608 4.012946 3.153724 12 C 6.916650 6.800936 3.013178 4.248044 3.756258 13 C 4.689330 6.145512 2.789856 2.416800 2.489061 14 C 3.361186 4.916742 2.990714 1.376280 1.906064 15 C 3.716004 3.693172 2.420553 2.488239 2.935215 16 C 3.601119 2.338417 3.605840 2.808739 3.154557 17 C 4.698927 1.342406 3.993546 4.136332 4.378309 18 C 5.608497 2.405194 3.562427 5.051313 5.331047 19 C 5.812138 3.584106 2.341495 4.868418 5.123646 20 C 5.119554 4.061589 1.350571 3.804925 4.062312 21 C 2.868918 4.864727 3.252313 2.400295 3.206109 22 C 1.742604 5.003330 4.667261 2.913138 3.869781 23 C 1.714630 5.986683 7.055808 4.523122 5.441063 24 C 2.542987 6.107523 6.634242 4.952255 5.916333 25 C 3.989636 7.097938 7.672110 6.408797 7.374696 26 C 4.706477 8.060502 9.018474 7.374277 8.331496 27 C 6.081682 9.112378 10.053082 8.708661 9.671047 28 C 6.767404 9.314100 9.923390 9.180167 10.146024 29 C 6.299619 8.505474 8.723577 8.433635 9.385962 30 C 4.982917 7.369282 7.515853 7.048557 7.999979 31 C 8.198465 10.559640 11.175936 10.608400 11.573842 32 H 7.360594 6.779936 5.439392 4.591860 3.648217 33 H 7.421553 7.285860 2.759398 4.939676 4.600802 34 H 3.022071 2.592193 4.483350 2.429864 2.781121 35 H 6.231301 2.672177 4.491619 6.023299 6.351403 36 H 3.734837 5.608783 3.039407 3.327279 4.057637 37 H 2.446451 6.583730 8.092466 5.294198 6.157740 38 H 4.433837 8.163528 9.370955 7.229283 8.159262 39 H 6.779069 9.924319 11.073644 9.500585 10.453148 40 H 7.123299 8.914919 8.851156 9.049928 9.981619 41 H 4.918783 6.873982 6.579021 6.601329 7.521265 42 H 5.275753 6.505558 2.260653 3.352523 3.523870 43 H 4.702992 6.973802 3.833542 2.599860 2.704539 6 7 8 9 10 6 N 0.000000 7 N 2.252314 0.000000 8 N 2.186808 1.354668 0.000000 9 N 8.184104 6.621735 6.151243 0.000000 10 N 15.681140 14.238686 13.681880 7.618393 0.000000 11 C 1.354678 1.321080 2.090535 7.813726 15.413241 12 C 1.322466 2.200078 1.340690 7.195932 14.604151 13 C 3.609882 2.432698 1.452894 4.911385 12.369158 14 C 4.481138 2.871837 2.438679 3.779776 11.382601 15 C 4.926717 3.738761 3.287653 3.586605 10.941840 16 C 5.550102 4.224272 4.206902 3.991216 11.060276 17 C 6.150486 5.186786 5.149506 4.761752 11.237077 18 C 6.428503 5.862248 5.524203 5.009241 11.058893 19 C 5.680483 5.366282 4.757081 4.977147 11.295653 20 C 4.769383 4.270445 3.539605 4.481088 11.391472 21 C 5.780533 4.333636 3.761859 2.408443 9.953795 22 C 7.085779 5.394755 5.047690 1.301468 8.877383 23 C 9.194176 7.255917 7.183796 2.306865 7.768655 24 C 9.301884 7.567639 7.257868 1.376944 6.865999 25 C 10.628916 8.981075 8.587020 2.459194 5.390256 26 C 11.807155 10.040022 9.744828 3.736939 4.831835 27 C 13.040864 11.342279 10.981980 4.876442 3.509250 28 C 13.214930 11.691975 11.193982 5.074488 2.595237 29 C 12.181814 10.805325 10.209632 4.228925 3.510462 30 C 10.855481 9.431938 8.869742 2.845396 4.833228 31 C 14.573416 13.098192 12.564643 6.476475 1.159792 32 H 2.150476 2.100289 3.131219 8.565073 16.164013 33 H 2.150119 3.228135 2.129109 7.343413 14.526583 34 H 5.853156 4.201983 4.460174 4.101993 11.176944 35 H 7.467781 6.944459 6.606717 5.430308 10.758639 36 H 6.030864 4.880496 4.037375 2.570305 9.725829 37 H 10.054589 8.034037 8.076838 3.349662 7.731526 38 H 11.850365 9.953020 9.787388 4.090923 5.633240 39 H 13.950834 12.179313 11.880602 5.838990 3.490920 40 H 12.497840 11.280343 10.589027 4.861914 3.493137 41 H 10.078892 8.807549 8.150710 2.478420 5.649737 42 H 3.933208 3.307507 2.068398 4.962407 12.159596 43 H 4.154979 2.793100 2.085033 5.130903 12.479438 11 12 13 14 15 11 C 0.000000 12 C 2.092156 0.000000 13 C 3.480988 2.537421 0.000000 14 C 4.057260 3.614909 1.517760 0.000000 15 C 4.662064 4.124675 2.691155 1.570679 0.000000 16 C 5.049765 5.043631 3.894452 2.590593 1.479808 17 C 5.782967 5.747672 4.992597 3.828017 2.451823 18 C 6.360130 5.892228 5.311077 4.373047 2.813282 19 C 5.837720 4.978879 4.516249 3.893489 2.433466 20 C 4.889046 3.912946 3.184987 2.686310 1.470029 21 C 5.479281 4.794435 2.598786 1.469543 1.584046 22 C 6.612160 6.178150 3.885783 2.621240 2.680525 23 C 8.507208 8.408614 6.088445 4.794677 4.887633 24 C 8.798053 8.382191 6.045991 4.836342 4.719510 25 C 10.197216 9.653531 7.328655 6.190765 5.947824 26 C 11.284952 10.870355 8.493532 7.334535 7.187507 27 C 12.576112 12.063385 9.702495 8.585473 8.354959 28 C 12.883698 12.173571 9.895982 8.853019 8.476620 29 C 11.951624 11.107654 8.923007 7.939299 7.462588 30 C 10.587688 9.804377 7.595658 6.570107 6.132393 31 C 14.279853 13.510314 11.257077 10.248054 9.831829 32 H 1.080203 3.136214 4.463169 4.873817 5.430876 33 H 3.150206 1.079563 2.876745 4.063627 4.431529 34 H 5.116984 5.456665 4.160554 2.759509 2.219741 35 H 7.421029 6.943008 6.348359 5.372666 3.805407 36 H 5.952795 4.892969 2.756997 2.178428 2.211837 37 H 9.280714 9.332488 7.031588 5.735935 5.864778 38 H 11.217740 10.982115 8.579929 7.388725 7.383731 39 H 13.428846 12.998972 10.608292 9.477513 9.304177 40 H 12.375984 11.388699 9.316650 8.419497 7.843524 41 H 9.910731 8.999275 6.899776 5.948140 5.403708 42 H 4.145442 2.666273 1.086398 2.176400 2.905363 43 H 3.904047 3.175202 1.093001 2.120649 3.560881 16 17 18 19 20 16 C 0.000000 17 C 1.346399 0.000000 18 C 2.412866 1.449184 0.000000 19 C 2.772655 2.381077 1.350117 0.000000 20 C 2.440515 2.730525 2.350614 1.335755 0.000000 21 C 2.639621 3.732602 4.054870 3.638274 2.644950 22 C 3.100784 4.134999 4.640588 4.577963 3.861013 23 C 4.748690 5.590504 6.309121 6.614965 6.126463 24 C 4.819368 5.536442 5.946509 6.131872 5.729595 25 C 6.056215 6.587379 6.803043 7.013363 6.773071 26 C 7.171203 7.702785 8.028365 8.334786 8.100365 27 C 8.360125 8.779895 8.969934 9.279090 9.146538 28 C 8.592638 8.894398 8.856495 9.087265 9.061515 29 C 7.696484 7.957713 7.770931 7.899428 7.904155 30 C 6.388097 6.754233 6.668079 6.772911 6.672970 31 C 9.949443 10.174961 10.051432 10.286349 10.334540 32 H 5.578584 6.238154 6.942958 6.575304 5.731938 33 H 5.522780 6.137514 6.035438 4.945680 3.930587 34 H 1.082034 2.111734 3.398043 3.854522 3.429471 35 H 3.307180 2.186104 1.088457 2.159850 3.326935 36 H 3.478968 4.385705 4.370495 3.695242 2.711686 37 H 5.577212 6.363905 7.170065 7.581693 7.136641 38 H 7.269928 7.892077 8.398958 8.757983 8.443313 39 H 9.244528 9.674237 9.935501 10.295039 10.154407 40 H 8.156976 8.315276 7.941820 7.995161 8.094720 41 H 5.797064 6.124268 5.883507 5.863503 5.783221 42 H 4.304742 5.247005 5.269363 4.266077 2.962111 43 H 4.680924 5.880309 6.294737 5.549957 4.219307 21 22 23 24 25 21 C 0.000000 22 C 1.477154 0.000000 23 C 3.889246 2.423873 0.000000 24 C 3.612191 2.217250 1.367359 0.000000 25 C 4.863772 3.588605 2.539928 1.475897 0.000000 26 C 6.093494 4.721498 3.029761 2.508579 1.400429 27 C 7.278757 5.973953 4.411037 3.779783 2.421913 28 C 7.450194 6.309385 5.210515 4.270782 2.795019 29 C 6.490105 5.520766 4.950565 3.765075 2.421810 30 C 5.130577 4.135891 3.768297 2.485931 1.399889 31 C 8.828370 7.727490 6.621904 5.706214 4.230464 32 H 6.304992 7.325811 9.050337 9.461559 10.889508 33 H 5.010960 6.462649 8.797723 8.609895 9.786114 34 H 2.962562 3.079886 4.316028 4.690127 6.019468 35 H 4.885539 5.277255 6.696131 6.245295 6.910286 36 H 1.085143 2.128392 4.478820 3.909789 4.946460 37 H 4.932024 3.482959 1.080076 2.210872 2.943500 38 H 6.288627 4.841010 2.738714 2.738051 2.162303 39 H 8.220188 6.865894 5.072838 4.653785 3.404691 40 H 6.950844 6.156495 5.889944 4.632648 3.404650 41 H 4.480502 3.741661 4.033833 2.677736 2.146990 42 H 2.758365 4.154023 6.488017 6.216887 7.367301 43 H 3.076795 4.111407 6.090095 6.144418 7.430022 26 27 28 29 30 26 C 0.000000 27 C 1.385500 0.000000 28 C 2.408199 1.399635 0.000000 29 C 2.787590 2.425001 1.399016 0.000000 30 C 2.412719 2.787793 2.408278 1.386057 0.000000 31 C 3.720288 2.454082 1.435446 2.454699 3.721192 32 H 11.919403 13.236853 13.612960 12.730828 11.357107 33 H 11.056821 12.181252 12.176313 11.041202 9.793333 34 H 6.990214 8.252138 8.658383 7.906213 6.579134 35 H 8.089106 8.909292 8.703378 7.627603 6.657512 36 H 6.250210 7.318801 7.318975 6.247443 4.960218 37 H 2.923919 4.254137 5.283859 5.303695 4.304026 38 H 1.084355 2.131404 3.384877 3.871784 3.401475 39 H 2.147077 1.083964 2.156788 3.406799 3.871741 40 H 3.871656 3.406927 2.156191 1.084073 2.147689 41 H 3.391951 3.871096 3.392889 2.145205 1.083341 42 H 8.609919 9.730031 9.774257 8.704902 7.438343 43 H 8.498968 9.723580 10.003631 9.119384 7.804357 31 32 33 34 35 31 C 0.000000 32 H 15.022063 0.000000 33 H 13.465077 4.165618 0.000000 34 H 10.046573 5.512365 6.079388 0.000000 35 H 9.808483 7.970515 7.032285 4.190595 0.000000 36 H 8.636688 6.876054 4.876306 3.972008 5.134089 37 H 6.623869 9.745213 9.775777 5.018200 7.497386 38 H 4.583469 11.782907 11.262585 6.929045 8.530599 39 H 2.674933 14.052406 13.153488 9.056130 9.862298 40 H 2.676020 13.196867 11.228002 8.489725 7.721582 41 H 4.597153 10.724827 8.921468 6.142194 5.904220 42 H 11.081890 5.194618 2.573168 4.781392 6.252541 43 H 11.366399 4.810893 3.530165 4.758667 7.315552 36 37 38 39 40 36 H 0.000000 37 H 5.551281 0.000000 38 H 6.588931 2.281090 0.000000 39 H 8.308905 4.708390 2.454779 0.000000 40 H 6.577808 6.321346 4.955820 4.301701 0.000000 41 H 4.180448 4.774896 4.295210 4.955047 2.476678 42 H 2.493512 7.494853 8.824122 10.685848 8.982503 43 H 3.218073 6.969066 8.504694 10.575870 9.575050 41 42 43 41 H 0.000000 42 H 6.643300 0.000000 43 H 7.204105 1.776959 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3249933 0.0642617 0.0618947 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.0095062860 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2862.9753851947 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ 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-94797.chk" B after Tr= 0.000046 -0.000024 0.000017 Rot= 1.000000 0.000000 0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36561243. Iteration 1 A*A^-1 deviation from unit magnitude is 6.88D-15 for 1314. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 1807 1314. Iteration 1 A^-1*A deviation from unit magnitude is 6.44D-15 for 1314. Iteration 1 A^-1*A deviation from orthogonality is 2.37D-15 for 3238 3114. Error on total polarization charges = 0.00838 SCF Done: E(RwB97XD) = -1754.31092692 A.U. after 4 cycles NFock= 4 Conv=0.58D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001894 0.000000448 -0.000000049 2 9 -0.000000501 -0.000002573 -0.000000326 3 9 -0.000001802 0.000000845 0.000000404 4 8 0.000001197 0.000000200 0.000001307 5 1 0.000001535 0.000000438 -0.000000964 6 7 -0.000000314 0.000000509 0.000001097 7 7 0.000001647 0.000001757 -0.000000044 8 7 -0.000000102 0.000001659 0.000000521 9 7 -0.000000088 -0.000000337 -0.000000185 10 7 -0.000001497 -0.000001718 -0.000000663 11 6 0.000000934 0.000001458 -0.000001522 12 6 0.000000727 0.000002553 0.000001037 13 6 0.000000331 0.000001413 0.000000539 14 6 0.000002331 0.000002373 -0.000000523 15 6 -0.000001317 -0.000000764 0.000001181 16 6 0.000000452 -0.000001469 -0.000000137 17 6 0.000000015 -0.000000414 -0.000000000 18 6 -0.000001473 -0.000002104 -0.000000155 19 6 -0.000001966 -0.000001454 0.000000095 20 6 -0.000000079 0.000001633 -0.000001213 21 6 -0.000001219 0.000000438 -0.000000136 22 6 0.000000856 -0.000000083 -0.000000040 23 6 0.000001035 -0.000000621 0.000000604 24 6 0.000000635 -0.000000451 -0.000000110 25 6 0.000000150 -0.000000841 0.000000086 26 6 0.000000387 -0.000000600 0.000000336 27 6 0.000000444 -0.000001387 -0.000000846 28 6 -0.000000855 -0.000000868 0.000000035 29 6 -0.000001372 -0.000001368 -0.000000321 30 6 -0.000000856 -0.000000202 -0.000000045 31 6 -0.000001379 -0.000000717 0.000000387 32 1 0.000001612 0.000000989 -0.000000011 33 1 -0.000000707 0.000002708 -0.000000137 34 1 0.000000681 -0.000001006 0.000000103 35 1 -0.000001932 -0.000001633 -0.000000333 36 1 -0.000000423 0.000001343 -0.000000189 37 1 0.000001836 -0.000001236 0.000000131 38 1 0.000001273 -0.000001254 -0.000000058 39 1 0.000000454 -0.000001483 0.000000127 40 1 -0.000002063 -0.000000424 -0.000000143 41 1 -0.000001276 -0.000000270 -0.000000138 42 1 -0.000000310 0.000002288 0.000000042 43 1 0.000001108 0.000002222 0.000000257 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002708 RMS 0.000001098 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000001171 RMS 0.000000265 Search for a local minimum. Step number 22 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 DE= -3.81D-10 DEPred=-3.25D-10 R= 1.17D+00 Trust test= 1.17D+00 RLast= 1.46D-04 DXMaxT set to 1.80D-01 ITU= 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 -1 ITU= 1 0 Eigenvalues --- 0.00188 0.00267 0.00565 0.01035 0.01093 Eigenvalues --- 0.01255 0.01448 0.01523 0.01687 0.01789 Eigenvalues --- 0.01847 0.01877 0.01894 0.02052 0.02097 Eigenvalues --- 0.02101 0.02151 0.02158 0.02186 0.02187 Eigenvalues --- 0.02211 0.02216 0.02217 0.02261 0.02366 Eigenvalues --- 0.02402 0.02409 0.02500 0.02519 0.02594 Eigenvalues --- 0.02864 0.03190 0.04163 0.04714 0.05068 Eigenvalues --- 0.05311 0.05805 0.06342 0.06601 0.06708 Eigenvalues --- 0.07781 0.08345 0.09198 0.10195 0.12187 Eigenvalues --- 0.12999 0.15055 0.15783 0.15860 0.15961 Eigenvalues --- 0.15999 0.16000 0.16006 0.16036 0.16085 Eigenvalues --- 0.16780 0.17616 0.17899 0.20180 0.20672 Eigenvalues --- 0.21990 0.22482 0.22746 0.22893 0.23694 Eigenvalues --- 0.23935 0.24028 0.24480 0.24591 0.24943 Eigenvalues --- 0.24995 0.25066 0.25385 0.25889 0.27330 Eigenvalues --- 0.29414 0.29811 0.30667 0.30932 0.32398 Eigenvalues --- 0.33207 0.34328 0.34429 0.34774 0.35014 Eigenvalues --- 0.35070 0.35127 0.35256 0.35346 0.35400 Eigenvalues --- 0.35432 0.35438 0.35618 0.35744 0.35820 Eigenvalues --- 0.35961 0.36008 0.37104 0.40315 0.40426 Eigenvalues --- 0.41952 0.42546 0.44127 0.45809 0.46506 Eigenvalues --- 0.46652 0.47870 0.48355 0.49014 0.50117 Eigenvalues --- 0.50402 0.50827 0.51248 0.52648 0.53112 Eigenvalues --- 0.55046 0.56108 0.56745 0.57841 0.60420 Eigenvalues --- 0.64320 0.69872 1.28422 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 22 21 20 19 18 17 16 15 14 13 RFO step: Lambda=-5.40902492D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.87652099D-03 Quartic linear search produced a step of 0.08036. Iteration 1 RMS(Cart)= 0.00006526 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29304 -0.00000 -0.00000 -0.00000 -0.00000 3.29304 R2 3.24018 0.00000 0.00000 0.00000 0.00000 3.24018 R3 2.53678 0.00000 0.00000 0.00000 0.00000 2.53678 R4 2.55221 -0.00000 -0.00000 -0.00000 -0.00000 2.55221 R5 1.84799 0.00000 0.00000 0.00000 0.00000 1.84800 R6 2.60079 0.00000 -0.00000 0.00000 0.00000 2.60080 R7 2.55997 -0.00000 -0.00000 -0.00000 -0.00000 2.55997 R8 2.49910 0.00000 0.00000 0.00000 0.00000 2.49910 R9 2.55995 0.00000 -0.00000 -0.00000 -0.00000 2.55995 R10 2.49648 0.00000 0.00000 0.00000 0.00000 2.49648 R11 2.53354 -0.00000 -0.00000 -0.00000 -0.00000 2.53354 R12 2.74557 0.00000 0.00000 -0.00000 -0.00000 2.74557 R13 2.45942 -0.00000 -0.00000 0.00000 0.00000 2.45942 R14 2.60205 -0.00000 -0.00000 -0.00000 -0.00000 2.60205 R15 2.19169 -0.00000 -0.00000 -0.00000 -0.00000 2.19169 R16 2.04129 0.00000 0.00000 0.00000 0.00000 2.04129 R17 2.04008 0.00000 0.00000 0.00000 0.00000 2.04008 R18 2.86815 -0.00000 -0.00000 -0.00000 -0.00000 2.86815 R19 2.05299 0.00000 0.00000 0.00000 0.00000 2.05300 R20 2.06547 0.00000 0.00000 0.00000 0.00000 2.06547 R21 2.96815 -0.00000 0.00000 -0.00000 -0.00000 2.96815 R22 2.77703 0.00000 0.00000 0.00000 0.00000 2.77703 R23 2.79643 0.00000 0.00000 -0.00000 -0.00000 2.79643 R24 2.77795 0.00000 0.00000 0.00000 0.00000 2.77795 R25 2.99341 -0.00000 -0.00000 0.00000 0.00000 2.99341 R26 2.54432 0.00000 -0.00000 0.00000 0.00000 2.54432 R27 2.04475 0.00000 0.00000 -0.00000 0.00000 2.04475 R28 2.73856 -0.00000 -0.00000 -0.00000 -0.00000 2.73856 R29 2.55135 -0.00000 -0.00000 0.00000 0.00000 2.55135 R30 2.05688 0.00000 0.00000 0.00000 0.00000 2.05689 R31 2.52421 -0.00000 -0.00000 0.00000 0.00000 2.52421 R32 2.79142 -0.00000 0.00000 -0.00000 -0.00000 2.79141 R33 2.05062 0.00000 0.00000 0.00000 0.00000 2.05062 R34 2.58393 -0.00000 0.00000 0.00000 0.00000 2.58393 R35 2.04105 0.00000 0.00000 0.00000 0.00000 2.04105 R36 2.78904 -0.00000 0.00000 0.00000 0.00000 2.78904 R37 2.64643 -0.00000 -0.00000 -0.00000 -0.00000 2.64643 R38 2.64541 0.00000 -0.00000 -0.00000 -0.00000 2.64541 R39 2.61822 -0.00000 0.00000 -0.00000 -0.00000 2.61822 R40 2.04913 0.00000 0.00000 0.00000 0.00000 2.04914 R41 2.64493 0.00000 -0.00000 -0.00000 -0.00000 2.64493 R42 2.04840 0.00000 0.00000 0.00000 0.00000 2.04840 R43 2.64376 -0.00000 -0.00000 -0.00000 -0.00000 2.64376 R44 2.71260 0.00000 0.00000 0.00000 0.00000 2.71260 R45 2.61927 -0.00000 0.00000 0.00000 0.00000 2.61927 R46 2.04860 0.00000 0.00000 0.00000 0.00000 2.04860 R47 2.04722 0.00000 0.00000 0.00000 0.00000 2.04722 A1 1.55382 0.00000 -0.00000 0.00000 0.00000 1.55382 A2 1.86580 0.00000 -0.00000 0.00000 0.00000 1.86580 A3 1.79398 0.00000 0.00000 0.00000 0.00000 1.79398 A4 1.79333 0.00000 -0.00000 0.00000 0.00000 1.79333 A5 1.90975 -0.00000 0.00000 0.00000 0.00000 1.90975 A6 2.09551 0.00000 0.00000 0.00000 0.00000 2.09551 A7 2.27768 -0.00000 -0.00000 -0.00000 -0.00000 2.27767 A8 1.94989 0.00000 0.00000 0.00000 0.00000 1.94989 A9 2.00092 -0.00000 0.00000 -0.00000 -0.00000 2.00092 A10 2.15845 0.00000 -0.00000 -0.00000 -0.00000 2.15845 A11 2.12382 0.00000 0.00000 0.00000 0.00000 2.12382 A12 1.92676 -0.00000 -0.00000 -0.00000 -0.00000 1.92676 A13 2.21229 -0.00000 -0.00000 -0.00000 -0.00000 2.21229 A14 2.14413 0.00000 0.00000 0.00000 0.00000 2.14413 A15 1.92572 -0.00000 0.00000 -0.00000 -0.00000 1.92572 A16 1.88882 -0.00000 -0.00000 -0.00000 -0.00000 1.88882 A17 1.90501 0.00000 -0.00000 -0.00000 -0.00000 1.90501 A18 1.96050 0.00000 -0.00000 -0.00000 -0.00000 1.96049 A19 1.87661 0.00000 0.00000 0.00000 0.00000 1.87662 A20 1.90664 0.00000 -0.00000 0.00000 0.00000 1.90664 A21 1.97504 -0.00000 -0.00000 -0.00000 -0.00000 1.97503 A22 2.00790 -0.00000 -0.00000 -0.00000 -0.00000 2.00789 A23 2.00664 -0.00000 -0.00000 -0.00001 -0.00001 2.00664 A24 2.11579 0.00000 0.00000 0.00000 0.00000 2.11579 A25 2.11003 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0.00000 2.09820 A44 2.19272 0.00000 0.00000 0.00000 0.00000 2.19273 A45 2.02820 -0.00000 -0.00000 -0.00000 -0.00000 2.02819 A46 2.13287 -0.00000 -0.00000 0.00001 0.00001 2.13288 A47 1.92906 0.00000 -0.00000 -0.00001 -0.00001 1.92906 A48 1.94456 0.00000 0.00000 -0.00000 -0.00000 1.94456 A49 1.99223 -0.00000 0.00000 -0.00000 -0.00000 1.99223 A50 2.19576 0.00000 -0.00000 0.00000 0.00000 2.19576 A51 2.09510 0.00000 -0.00000 -0.00000 -0.00000 2.09509 A52 1.93201 -0.00000 0.00000 -0.00000 -0.00000 1.93201 A53 2.10273 0.00000 -0.00000 -0.00000 -0.00000 2.10273 A54 2.24838 0.00000 0.00000 0.00000 0.00000 2.24839 A55 1.99678 0.00000 -0.00000 -0.00000 -0.00000 1.99678 A56 2.07776 -0.00000 -0.00000 -0.00000 -0.00000 2.07776 A57 2.20861 0.00000 0.00000 0.00000 0.00000 2.20861 A58 2.11876 -0.00000 0.00000 0.00000 0.00000 2.11876 A59 2.08765 -0.00000 -0.00000 -0.00000 -0.00000 2.08764 A60 2.07678 0.00000 -0.00000 -0.00000 -0.00000 2.07678 A61 2.10770 0.00000 0.00000 0.00000 0.00000 2.10771 A62 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0.00000 3.13425 D94 -0.00632 -0.00000 -0.00000 0.00000 0.00000 -0.00632 D95 -0.00689 0.00000 -0.00000 0.00000 0.00000 -0.00689 D96 3.13572 -0.00000 -0.00000 0.00000 0.00000 3.13573 D97 -0.00478 -0.00000 -0.00000 -0.00000 -0.00000 -0.00478 D98 -3.14010 -0.00000 0.00000 -0.00000 -0.00000 -3.14010 D99 3.12450 0.00000 -0.00000 0.00000 0.00000 3.12450 D100 -0.01082 0.00000 -0.00000 0.00000 0.00000 -0.01082 D101 -0.00135 0.00000 -0.00000 0.00000 0.00000 -0.00135 D102 -3.13954 0.00000 0.00000 0.00000 0.00000 -3.13954 D103 3.13399 0.00000 -0.00000 0.00000 0.00000 3.13399 D104 -0.00420 0.00000 0.00000 0.00000 0.00000 -0.00420 D105 0.00328 0.00000 -0.00000 -0.00000 -0.00000 0.00328 D106 -3.14003 0.00000 0.00000 -0.00000 -0.00000 -3.14003 D107 3.14146 0.00000 -0.00000 -0.00000 -0.00000 3.14146 D108 -0.00185 0.00000 -0.00000 -0.00000 -0.00000 -0.00185 D109 0.00090 -0.00000 0.00000 -0.00000 -0.00000 0.00090 D110 3.14146 0.00000 0.00000 0.00000 0.00000 3.14146 D111 -3.13897 -0.00000 -0.00000 -0.00000 -0.00000 -3.13897 D112 0.00159 0.00000 0.00000 -0.00000 0.00000 0.00159 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000326 0.000006 NO RMS Displacement 0.000065 0.000004 NO Predicted change in Energy=-7.922259D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.698620 5.255614 7.297018 2 9 0 -1.098354 8.020908 3.889277 3 9 0 3.916398 9.708291 4.006355 4 8 0 3.114786 5.639115 4.848432 5 1 0 3.293449 5.419477 3.912397 6 7 0 5.245546 7.458514 0.932342 7 7 0 4.379223 6.033957 2.446619 8 7 0 4.970330 7.082071 3.068852 9 7 0 2.057551 7.509875 8.469817 10 7 0 -0.507702 9.397697 15.390474 11 6 0 4.568165 6.309359 1.168453 12 6 0 5.475795 7.918195 2.150782 13 6 0 4.955346 7.170362 4.518983 14 6 0 3.553389 6.928330 5.047687 15 6 0 2.441484 8.032684 4.942329 16 6 0 1.081357 7.560705 4.600100 17 6 0 0.136000 8.437708 4.212857 18 6 0 0.376384 9.857422 4.376432 19 6 0 1.664965 10.258656 4.339146 20 6 0 2.680462 9.398557 4.454202 21 6 0 3.101086 7.551021 6.299580 22 6 0 2.320463 6.882254 7.360408 23 6 0 1.044199 5.475816 8.866477 24 6 0 1.333868 6.725483 9.339865 25 6 0 0.939460 7.282817 10.648335 26 6 0 0.403402 6.470792 11.655538 27 6 0 0.027351 7.009764 12.875252 28 6 0 0.189745 8.380488 13.107031 29 6 0 0.730851 9.201249 12.111641 30 6 0 1.101359 8.651353 10.894475 31 6 0 -0.195972 8.943285 14.369959 32 1 0 4.204478 5.657358 0.387771 33 1 0 5.989585 8.831506 2.410282 34 1 0 0.851258 6.506423 4.679725 35 1 0 -0.454225 10.488477 4.687232 36 1 0 3.741224 8.326376 6.707726 37 1 0 0.481605 4.685481 9.341264 38 1 0 0.286181 5.404478 11.497230 39 1 0 -0.385499 6.374019 13.650083 40 1 0 0.857223 10.262460 12.293511 41 1 0 1.520942 9.280578 10.118811 42 1 0 5.341380 8.145050 4.803980 43 1 0 5.601841 6.391970 4.932267 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.204095 0.000000 3 F 5.964339 5.292325 0.000000 4 O 2.854500 4.933909 4.232006 0.000000 5 H 3.745129 5.104499 4.334838 0.977917 0.000000 6 N 7.612000 7.021739 4.034562 4.815196 4.104763 7 N 5.596232 6.002756 4.018422 2.742883 1.924836 8 N 5.649550 6.195436 2.981060 2.948232 2.507532 9 N 2.566317 5.585896 5.311387 4.210928 5.164037 10 N 9.355680 11.598359 12.217499 11.763673 12.728756 11 C 6.848647 6.514731 4.475626 4.012952 3.153731 12 C 6.916656 6.800908 3.013191 4.248045 3.756263 13 C 4.689350 6.145506 2.789854 2.416799 2.489065 14 C 3.361196 4.916742 2.990707 1.376282 1.906067 15 C 3.715983 3.693170 2.420553 2.488238 2.935210 16 C 3.601087 2.338417 3.605844 2.808738 3.154543 17 C 4.698888 1.342407 3.993549 4.136332 4.378296 18 C 5.608455 2.405194 3.562428 5.051311 5.331037 19 C 5.812105 3.584107 2.341496 4.868420 5.123644 20 C 5.119531 4.061589 1.350570 3.804926 4.062313 21 C 2.868918 4.864735 3.252295 2.400293 3.206108 22 C 1.742603 5.003357 4.667244 2.913137 3.869780 23 C 1.714630 5.986696 7.055789 4.523127 5.441067 24 C 2.542987 6.107596 6.634224 4.952256 5.916335 25 C 3.989637 7.098051 7.672091 6.408797 7.374698 26 C 4.706479 8.060579 9.018455 7.374278 8.331498 27 C 6.081684 9.112484 10.053063 8.708661 9.671049 28 C 6.767406 9.314262 9.923371 9.180166 10.146026 29 C 6.299620 8.505672 8.723558 8.433632 9.385963 30 C 4.982917 7.369463 7.515834 7.048554 7.999981 31 C 8.198469 10.559819 11.175917 10.608400 11.573845 32 H 7.360599 6.779892 5.439412 4.591869 3.648226 33 H 7.421561 7.285833 2.759403 4.939676 4.600808 34 H 3.022047 2.592191 4.483355 2.429865 2.781104 35 H 6.231259 2.672178 4.491617 6.023300 6.351393 36 H 3.734847 5.608786 3.039372 3.327277 4.057638 37 H 2.446450 6.583730 8.092446 5.294204 6.157744 38 H 4.433839 8.163553 9.370939 7.229286 8.159263 39 H 6.779072 9.924401 11.073625 9.500586 10.453150 40 H 7.123300 8.915155 8.851136 9.049924 9.981621 41 H 4.918782 6.874196 6.579001 6.601324 7.521267 42 H 5.275773 6.505556 2.260642 3.352523 3.523874 43 H 4.703029 6.973799 3.833538 2.599858 2.704542 6 7 8 9 10 6 N 0.000000 7 N 2.252313 0.000000 8 N 2.186808 1.354668 0.000000 9 N 8.184098 6.621737 6.151236 0.000000 10 N 15.681131 14.238685 13.681861 7.618392 0.000000 11 C 1.354678 1.321080 2.090536 7.813727 15.413245 12 C 1.322467 2.200078 1.340690 7.195923 14.604129 13 C 3.609881 2.432699 1.452893 4.911371 12.369124 14 C 4.481133 2.871839 2.438677 3.779774 11.382595 15 C 4.926706 3.738758 3.287650 3.586628 10.941878 16 C 5.550077 4.224258 4.206890 3.991271 11.060372 17 C 6.150452 5.186767 5.149490 4.761820 11.237217 18 C 6.428472 5.862233 5.524190 5.009301 11.059027 19 C 5.680464 5.366277 4.757076 4.977183 11.295733 20 C 4.769373 4.270446 3.539604 4.481104 11.391507 21 C 5.780528 4.333638 3.761860 2.408440 9.953789 22 C 7.085776 5.394758 5.047690 1.301468 8.877383 23 C 9.194178 7.255927 7.183802 2.306864 7.768660 24 C 9.301882 7.567644 7.257866 1.376944 6.866001 25 C 10.628912 8.981078 8.587012 2.459193 5.390257 26 C 11.807154 10.040028 9.744827 3.736941 4.831835 27 C 13.040861 11.342283 10.981974 4.876443 3.509251 28 C 13.214923 11.691976 11.193967 5.074487 2.595238 29 C 12.181803 10.805323 10.209610 4.228920 3.510463 30 C 10.855471 9.431936 8.869721 2.845390 4.833230 31 C 14.573408 13.098192 12.564626 6.476474 1.159791 32 H 2.150475 2.100291 3.131220 8.565079 16.164030 33 H 2.150118 3.228136 2.129111 7.343401 14.526551 34 H 5.853129 4.201966 4.460161 4.102055 11.177047 35 H 7.467748 6.944445 6.606705 5.430381 10.758813 36 H 6.030856 4.880498 4.037375 2.570290 9.725801 37 H 10.054592 8.034049 8.076847 3.349662 7.731536 38 H 11.850368 9.953029 9.787396 4.090927 5.633240 39 H 13.950833 12.179319 11.880601 5.838992 3.490920 40 H 12.497826 11.280337 10.588997 4.861908 3.493138 41 H 10.078879 8.807544 8.150682 2.478411 5.649738 42 H 3.933204 3.307508 2.068397 4.962392 12.159554 43 H 4.154981 2.793101 2.085033 5.130882 12.479383 11 12 13 14 15 11 C 0.000000 12 C 2.092156 0.000000 13 C 3.480989 2.537419 0.000000 14 C 4.057259 3.614904 1.517758 0.000000 15 C 4.662055 4.124668 2.691157 1.570679 0.000000 16 C 5.049742 5.043614 3.894450 2.590594 1.479807 17 C 5.782936 5.747648 4.992592 3.828016 2.451822 18 C 6.360103 5.892208 5.311074 4.373046 2.813281 19 C 5.837706 4.978868 4.516250 3.893488 2.433467 20 C 4.889040 3.912940 3.184988 2.686308 1.470030 21 C 5.479280 4.794432 2.598789 1.469543 1.584047 22 C 6.612161 6.178146 3.885783 2.621242 2.680530 23 C 8.507214 8.408615 6.088453 4.794683 4.887629 24 C 8.798057 8.382186 6.045984 4.836343 4.719525 25 C 10.197220 9.653520 7.328639 6.190763 5.947847 26 C 11.284957 10.870351 8.493527 7.334538 7.187521 27 C 12.576117 12.063376 9.702483 8.585474 8.354979 28 C 12.883702 12.173554 9.895955 8.853015 8.476653 29 C 11.951626 11.107629 8.922966 7.939290 7.462630 30 C 10.587690 9.804355 7.595621 6.570098 6.132433 31 C 14.279858 13.510294 11.257045 10.248049 9.831866 32 H 1.080203 3.136215 4.463172 4.873819 5.430868 33 H 3.150207 1.079563 2.876746 4.063623 4.431523 34 H 5.116958 5.456647 4.160552 2.759514 2.219742 35 H 7.421000 6.942987 6.348359 5.372667 3.805408 36 H 5.952792 4.892963 2.757002 2.178427 2.211833 37 H 9.280721 9.332492 7.031599 5.735942 5.864770 38 H 11.217746 10.982120 8.579941 7.388733 7.383734 39 H 13.428852 12.998968 10.608288 9.477516 9.304192 40 H 12.375986 11.388667 9.316597 8.419483 7.843575 41 H 9.910732 8.999246 6.899726 5.948126 5.403758 42 H 4.145440 2.666268 1.086398 2.176399 2.905368 43 H 3.904050 3.175202 1.093002 2.120650 3.560884 16 17 18 19 20 16 C 0.000000 17 C 1.346399 0.000000 18 C 2.412866 1.449183 0.000000 19 C 2.772658 2.381078 1.350118 0.000000 20 C 2.440517 2.730525 2.350613 1.335755 0.000000 21 C 2.639627 3.732607 4.054872 3.638273 2.644945 22 C 3.100803 4.135020 4.640602 4.577968 3.861012 23 C 4.748696 5.590510 6.309117 6.614955 6.126453 24 C 4.819412 5.536498 5.946553 6.131894 5.729603 25 C 6.056278 6.587465 6.803119 7.013404 6.773089 26 C 7.171244 7.702841 8.028411 8.334809 8.100373 27 C 8.360180 8.779972 8.970002 9.279126 9.146553 28 C 8.592723 8.894520 8.856609 9.087331 9.061544 29 C 7.696589 7.957866 7.771079 7.899516 7.904194 30 C 6.388198 6.754374 6.668214 6.772991 6.673005 31 C 9.949535 10.175094 10.051559 10.286423 10.334573 32 H 5.578560 6.238120 6.942929 6.575290 5.731933 33 H 5.522765 6.137492 6.035418 4.945666 3.930578 34 H 1.082034 2.111734 3.398042 3.854525 3.429474 35 H 3.307182 2.186104 1.088457 2.159849 3.326935 36 H 3.478970 4.385704 4.370490 3.695231 2.711671 37 H 5.577209 6.363899 7.170050 7.581676 7.136627 38 H 7.269940 7.892093 8.398966 8.757983 8.443311 39 H 9.244571 9.674296 9.935551 10.295065 10.154417 40 H 8.157101 8.315459 7.942003 7.995273 8.094770 41 H 5.797186 6.124441 5.883679 5.863609 5.783269 42 H 4.304744 5.247004 5.269364 4.266079 2.962112 43 H 4.680924 5.880306 6.294737 5.549959 4.219308 21 22 23 24 25 21 C 0.000000 22 C 1.477152 0.000000 23 C 3.889244 2.423873 0.000000 24 C 3.612189 2.217250 1.367359 0.000000 25 C 4.863768 3.588605 2.539929 1.475897 0.000000 26 C 6.093495 4.721500 3.029762 2.508580 1.400428 27 C 7.278755 5.973955 4.411038 3.779784 2.421913 28 C 7.450188 6.309385 5.210519 4.270784 2.795020 29 C 6.490094 5.520763 4.950568 3.765075 2.421810 30 C 5.130566 4.135887 3.768299 2.485930 1.399888 31 C 8.828364 7.727490 6.621909 5.706216 4.230466 32 H 6.304992 7.325814 9.050347 9.461569 10.889520 33 H 5.010958 6.462645 8.797723 8.609887 9.786098 34 H 2.962574 3.079915 4.316048 4.690182 6.019541 35 H 4.885545 5.277273 6.696128 6.245350 6.910382 36 H 1.085143 2.128390 4.478822 3.909780 4.946443 37 H 4.932023 3.482959 1.080076 2.210874 2.943505 38 H 6.288633 4.841015 2.738712 2.738052 2.162303 39 H 8.220189 6.865897 5.072839 4.653787 3.404691 40 H 6.950830 6.156490 5.889947 4.632647 3.404650 41 H 4.480485 3.741654 4.033836 2.677735 2.146990 42 H 2.758370 4.154024 6.488024 6.216879 7.367282 43 H 3.076803 4.111409 6.090110 6.144407 7.429996 26 27 28 29 30 26 C 0.000000 27 C 1.385500 0.000000 28 C 2.408199 1.399635 0.000000 29 C 2.787588 2.424999 1.399015 0.000000 30 C 2.412718 2.787793 2.408279 1.386057 0.000000 31 C 3.720290 2.454083 1.435447 2.454699 3.721194 32 H 11.919414 13.236865 13.612975 12.730844 11.357121 33 H 11.056815 12.181239 12.176287 11.041166 9.793300 34 H 6.990265 8.252202 8.658476 7.906324 6.579240 35 H 8.089166 8.909380 8.703524 7.627792 6.657682 36 H 6.250207 7.318791 7.318950 6.247403 4.960178 37 H 2.923921 4.254141 5.283868 5.303704 4.304033 38 H 1.084356 2.131404 3.384878 3.871783 3.401475 39 H 2.147077 1.083965 2.156787 3.406798 3.871741 40 H 3.871655 3.406925 2.156191 1.084074 2.147689 41 H 3.391950 3.871096 3.392890 2.145206 1.083341 42 H 8.609914 9.730017 9.774223 8.704852 7.438297 43 H 8.498961 9.723560 10.003586 9.119320 7.804298 31 32 33 34 35 31 C 0.000000 32 H 15.022080 0.000000 33 H 13.465047 4.165618 0.000000 34 H 10.046673 5.512338 6.079374 0.000000 35 H 9.808646 7.970483 7.032264 4.190597 0.000000 36 H 8.636661 6.876053 4.876300 3.972018 5.134089 37 H 6.623880 9.745223 9.775780 5.018209 7.497371 38 H 4.583470 11.782915 11.262591 6.929067 8.530612 39 H 2.674933 14.052417 13.153481 9.056182 9.862363 40 H 2.676020 13.196884 11.227955 8.489852 7.721818 41 H 4.597154 10.724842 8.921426 6.142318 5.904436 42 H 11.081851 5.194618 2.573165 4.781395 6.252545 43 H 11.366348 4.810897 3.530168 4.758667 7.315555 36 37 38 39 40 36 H 0.000000 37 H 5.551284 0.000000 38 H 6.588943 2.281082 0.000000 39 H 8.308903 4.708392 2.454779 0.000000 40 H 6.577756 6.321357 4.955819 4.301700 0.000000 41 H 4.180389 4.774905 4.295210 4.955047 2.476679 42 H 2.493517 7.494864 8.824136 10.685843 8.982437 43 H 3.218086 6.969087 8.504711 10.575863 9.574967 41 42 43 41 H 0.000000 42 H 6.643237 0.000000 43 H 7.204028 1.776960 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3249909 0.0642613 0.0618947 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.0081894313 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2862.9740683718 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ 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-94797.chk" B after Tr= -0.000007 -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= 36561243. Iteration 1 A*A^-1 deviation from unit magnitude is 4.66D-15 for 1314. Iteration 1 A*A^-1 deviation from orthogonality is 4.88D-15 for 1807 1314. Iteration 1 A^-1*A deviation from unit magnitude is 5.33D-15 for 1314. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 1807 1314. Error on total polarization charges = 0.00838 SCF Done: E(RwB97XD) = -1754.31092692 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 0.000001642 0.000000220 0.000000161 2 9 -0.000000038 -0.000002304 -0.000000193 3 9 -0.000001451 0.000001060 -0.000000124 4 8 0.000001408 0.000000456 -0.000000073 5 1 0.000001518 0.000000829 0.000000297 6 7 0.000000375 0.000001125 0.000001013 7 7 0.000000909 0.000001681 -0.000000087 8 7 0.000000487 0.000001767 0.000000454 9 7 0.000000124 0.000000137 -0.000000396 10 7 -0.000001738 -0.000001352 -0.000000128 11 6 0.000001092 0.000001114 -0.000000995 12 6 -0.000000088 0.000002991 -0.000000029 13 6 0.000001274 0.000001636 0.000000549 14 6 0.000000965 0.000000656 0.000000268 15 6 -0.000000519 -0.000000016 0.000000948 16 6 0.000000510 -0.000001054 -0.000000225 17 6 -0.000000730 -0.000001583 -0.000000288 18 6 -0.000001544 -0.000001036 -0.000000163 19 6 -0.000001818 -0.000001165 -0.000000230 20 6 -0.000000936 0.000000587 -0.000000250 21 6 -0.000000213 0.000001133 -0.000000935 22 6 0.000000761 0.000000121 0.000000047 23 6 0.000001225 -0.000001192 0.000000631 24 6 0.000000194 -0.000000680 -0.000000121 25 6 0.000000084 -0.000000973 -0.000000082 26 6 0.000000264 -0.000001157 0.000000410 27 6 0.000000194 -0.000001886 -0.000000317 28 6 -0.000000900 -0.000000697 0.000000156 29 6 -0.000001184 -0.000000650 -0.000000608 30 6 -0.000000739 0.000000276 0.000000230 31 6 -0.000001017 -0.000001423 -0.000000595 32 1 0.000001556 0.000001006 0.000000329 33 1 -0.000000689 0.000002280 0.000000140 34 1 0.000000807 -0.000000943 0.000000178 35 1 -0.000001960 -0.000002029 -0.000000255 36 1 -0.000000564 0.000000910 0.000000055 37 1 0.000002007 -0.000000989 0.000000121 38 1 0.000001322 -0.000000940 0.000000092 39 1 0.000000602 -0.000001437 -0.000000117 40 1 -0.000002115 -0.000000582 -0.000000265 41 1 -0.000001445 -0.000000303 0.000000046 42 1 -0.000000304 0.000001892 0.000000057 43 1 0.000000675 0.000002515 0.000000293 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002991 RMS 0.000001016 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000737 RMS 0.000000194 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 23 DE= -4.82D-11 DEPred=-7.92D-11 R= 6.08D-01 Trust test= 6.08D-01 RLast= 1.74D-04 DXMaxT set to 1.80D-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 0 Eigenvalues --- 0.00186 0.00274 0.00479 0.01046 0.01091 Eigenvalues --- 0.01238 0.01457 0.01521 0.01700 0.01790 Eigenvalues --- 0.01846 0.01878 0.01899 0.02042 0.02096 Eigenvalues --- 0.02102 0.02151 0.02158 0.02187 0.02189 Eigenvalues --- 0.02211 0.02215 0.02217 0.02255 0.02365 Eigenvalues --- 0.02404 0.02414 0.02495 0.02524 0.02591 Eigenvalues --- 0.02892 0.03211 0.04056 0.04772 0.05084 Eigenvalues --- 0.05418 0.05820 0.06331 0.06597 0.06730 Eigenvalues --- 0.07819 0.08368 0.09239 0.10197 0.12120 Eigenvalues --- 0.13114 0.15121 0.15754 0.15859 0.15958 Eigenvalues --- 0.15999 0.16000 0.16006 0.16056 0.16109 Eigenvalues --- 0.16837 0.17612 0.17912 0.20262 0.20698 Eigenvalues --- 0.21974 0.22363 0.22733 0.22905 0.23710 Eigenvalues --- 0.23936 0.24082 0.24545 0.24587 0.24939 Eigenvalues --- 0.25001 0.25093 0.25605 0.25904 0.27385 Eigenvalues --- 0.29120 0.29966 0.30663 0.31078 0.32409 Eigenvalues --- 0.33133 0.33606 0.34483 0.34723 0.34963 Eigenvalues --- 0.35058 0.35129 0.35234 0.35345 0.35404 Eigenvalues --- 0.35408 0.35439 0.35667 0.35740 0.35772 Eigenvalues --- 0.35964 0.36000 0.36592 0.40195 0.40480 Eigenvalues --- 0.41957 0.42536 0.43882 0.45811 0.46560 Eigenvalues --- 0.46721 0.47892 0.48131 0.49033 0.50087 Eigenvalues --- 0.50397 0.51241 0.51384 0.52848 0.53155 Eigenvalues --- 0.54943 0.56384 0.56704 0.57875 0.60272 Eigenvalues --- 0.64320 0.68277 1.28492 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 23 22 21 20 19 18 17 16 15 14 RFO step: Lambda=-3.20150872D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.85676944D-03 Quartic linear search produced a step of -0.28321. Iteration 1 RMS(Cart)= 0.00003878 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29304 -0.00000 0.00000 -0.00000 -0.00000 3.29304 R2 3.24018 0.00000 -0.00000 0.00000 0.00000 3.24018 R3 2.53678 -0.00000 -0.00000 0.00000 -0.00000 2.53678 R4 2.55221 -0.00000 0.00000 -0.00000 -0.00000 2.55221 R5 1.84800 -0.00000 -0.00000 0.00000 0.00000 1.84800 R6 2.60080 -0.00000 -0.00000 0.00000 0.00000 2.60080 R7 2.55997 -0.00000 0.00000 -0.00000 -0.00000 2.55997 R8 2.49910 0.00000 -0.00000 0.00000 -0.00000 2.49910 R9 2.55995 0.00000 0.00000 0.00000 0.00000 2.55995 R10 2.49648 0.00000 -0.00000 0.00000 0.00000 2.49648 R11 2.53354 0.00000 0.00000 -0.00000 0.00000 2.53354 R12 2.74557 0.00000 0.00000 0.00000 0.00000 2.74557 R13 2.45942 -0.00000 -0.00000 -0.00000 -0.00000 2.45942 R14 2.60205 0.00000 0.00000 0.00000 0.00000 2.60205 R15 2.19169 0.00000 0.00000 -0.00000 -0.00000 2.19169 R16 2.04129 -0.00000 -0.00000 0.00000 0.00000 2.04129 R17 2.04008 -0.00000 -0.00000 0.00000 -0.00000 2.04008 R18 2.86815 -0.00000 0.00000 -0.00000 -0.00000 2.86815 R19 2.05300 -0.00000 -0.00000 0.00000 -0.00000 2.05300 R20 2.06547 -0.00000 -0.00000 0.00000 -0.00000 2.06547 R21 2.96815 0.00000 0.00000 0.00000 0.00000 2.96815 R22 2.77703 -0.00000 -0.00000 0.00000 0.00000 2.77703 R23 2.79643 -0.00000 0.00000 -0.00000 0.00000 2.79643 R24 2.77795 0.00000 -0.00000 0.00000 0.00000 2.77796 R25 2.99341 -0.00000 -0.00000 -0.00000 -0.00000 2.99341 R26 2.54432 0.00000 -0.00000 0.00000 0.00000 2.54433 R27 2.04475 -0.00000 -0.00000 0.00000 0.00000 2.04475 R28 2.73856 -0.00000 0.00000 -0.00000 -0.00000 2.73856 R29 2.55135 -0.00000 -0.00000 -0.00000 -0.00000 2.55135 R30 2.05689 -0.00000 -0.00000 0.00000 0.00000 2.05689 R31 2.52421 -0.00000 -0.00000 -0.00000 -0.00000 2.52421 R32 2.79141 0.00000 0.00000 0.00000 0.00000 2.79141 R33 2.05062 -0.00000 -0.00000 0.00000 -0.00000 2.05062 R34 2.58393 -0.00000 -0.00000 -0.00000 -0.00000 2.58393 R35 2.04105 -0.00000 -0.00000 0.00000 0.00000 2.04105 R36 2.78904 -0.00000 -0.00000 -0.00000 -0.00000 2.78904 R37 2.64643 0.00000 0.00000 0.00000 0.00000 2.64643 R38 2.64541 0.00000 0.00000 0.00000 0.00000 2.64541 R39 2.61822 -0.00000 0.00000 -0.00000 -0.00000 2.61821 R40 2.04914 -0.00000 -0.00000 0.00000 -0.00000 2.04914 R41 2.64493 0.00000 0.00000 0.00000 0.00000 2.64493 R42 2.04840 -0.00000 -0.00000 0.00000 0.00000 2.04840 R43 2.64376 0.00000 0.00000 -0.00000 0.00000 2.64376 R44 2.71260 -0.00000 -0.00000 0.00000 -0.00000 2.71260 R45 2.61927 -0.00000 -0.00000 -0.00000 -0.00000 2.61927 R46 2.04860 0.00000 -0.00000 0.00000 0.00000 2.04860 R47 2.04722 -0.00000 -0.00000 -0.00000 -0.00000 2.04722 A1 1.55382 0.00000 -0.00000 0.00000 0.00000 1.55382 A2 1.86580 -0.00000 -0.00000 -0.00000 -0.00000 1.86580 A3 1.79398 0.00000 -0.00000 0.00000 0.00000 1.79398 A4 1.79333 0.00000 -0.00000 0.00000 0.00000 1.79334 A5 1.90975 -0.00000 -0.00000 -0.00000 -0.00000 1.90975 A6 2.09551 0.00000 -0.00000 0.00000 0.00000 2.09552 A7 2.27767 -0.00000 0.00000 -0.00000 -0.00000 2.27767 A8 1.94989 0.00000 -0.00000 0.00000 -0.00000 1.94989 A9 2.00092 -0.00000 0.00000 -0.00000 -0.00000 2.00092 A10 2.15845 0.00000 0.00000 0.00000 0.00000 2.15845 A11 2.12382 0.00000 -0.00000 0.00000 0.00000 2.12382 A12 1.92676 -0.00000 0.00000 -0.00000 -0.00000 1.92676 A13 2.21229 0.00000 0.00000 -0.00000 0.00000 2.21229 A14 2.14413 0.00000 -0.00000 0.00000 0.00000 2.14413 A15 1.92572 -0.00000 0.00000 -0.00000 -0.00000 1.92572 A16 1.88882 0.00000 0.00000 -0.00000 -0.00000 1.88882 A17 1.90501 0.00000 0.00000 0.00000 0.00000 1.90501 A18 1.96049 0.00000 0.00000 0.00000 0.00000 1.96050 A19 1.87662 -0.00000 -0.00000 -0.00000 -0.00000 1.87661 A20 1.90664 -0.00000 -0.00000 0.00000 0.00000 1.90664 A21 1.97503 -0.00000 0.00000 -0.00000 -0.00000 1.97503 A22 2.00789 -0.00000 0.00000 -0.00000 -0.00000 2.00789 A23 2.00664 0.00000 0.00000 0.00000 0.00000 2.00664 A24 2.11579 0.00000 -0.00000 0.00000 0.00000 2.11579 A25 2.11004 0.00000 -0.00000 0.00000 -0.00000 2.11004 A26 2.02853 -0.00000 -0.00000 -0.00000 -0.00000 2.02853 A27 2.16576 0.00000 0.00000 -0.00000 -0.00000 2.16576 A28 1.94870 -0.00000 -0.00000 0.00000 -0.00000 1.94870 A29 2.07590 -0.00000 -0.00000 0.00000 -0.00000 2.07590 A30 2.09364 0.00000 0.00000 0.00000 0.00001 2.09364 A31 2.09915 0.00000 0.00000 0.00000 0.00000 2.09915 A32 2.08197 -0.00000 -0.00000 0.00000 -0.00000 2.08197 A33 2.10193 -0.00000 0.00000 -0.00000 -0.00000 2.10193 A34 2.10913 0.00000 0.00000 -0.00000 0.00000 2.10913 A35 2.07591 -0.00000 -0.00000 0.00000 0.00000 2.07591 A36 2.08196 -0.00000 -0.00000 -0.00000 -0.00000 2.08196 A37 2.03347 -0.00000 -0.00000 -0.00000 -0.00000 2.03346 A38 2.06420 0.00000 -0.00000 0.00000 0.00000 2.06421 A39 2.16991 0.00000 0.00000 -0.00000 0.00000 2.16991 A40 2.13159 0.00000 0.00000 0.00000 0.00000 2.13159 A41 2.06231 0.00000 0.00000 -0.00000 0.00000 2.06231 A42 2.11704 0.00000 -0.00000 0.00000 0.00000 2.11704 A43 2.09820 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0.00000 -0.03445 D40 -2.58446 0.00000 0.00000 0.00001 0.00001 -2.58445 D41 2.44869 -0.00000 0.00000 -0.00000 0.00000 2.44869 D42 -0.10132 0.00000 0.00000 0.00001 0.00001 -0.10131 D43 0.07857 0.00000 -0.00000 0.00000 0.00000 0.07857 D44 2.67211 0.00000 -0.00000 0.00000 -0.00000 2.67211 D45 -2.39381 0.00000 -0.00000 0.00000 0.00000 -2.39381 D46 0.19974 0.00000 -0.00000 0.00000 -0.00000 0.19974 D47 -2.89635 0.00000 -0.00000 0.00001 0.00001 -2.89634 D48 0.26213 0.00000 -0.00000 0.00001 0.00001 0.26214 D49 -0.27480 -0.00000 -0.00000 0.00000 0.00000 -0.27479 D50 2.88369 -0.00000 0.00000 0.00000 0.00000 2.88369 D51 2.28128 0.00000 -0.00000 0.00001 0.00001 2.28130 D52 -0.84342 0.00000 0.00000 0.00001 0.00001 -0.84340 D53 0.05891 -0.00000 0.00000 -0.00001 -0.00001 0.05890 D54 3.08814 -0.00000 0.00000 -0.00001 -0.00001 3.08813 D55 -2.51433 0.00000 0.00000 -0.00000 0.00000 -2.51433 D56 0.51490 0.00000 0.00000 -0.00000 -0.00000 0.51490 D57 1.21946 0.00000 0.00001 -0.00001 -0.00000 1.21946 D58 -2.03449 -0.00000 0.00000 -0.00001 -0.00001 -2.03450 D59 -0.22433 0.00000 0.00000 -0.00000 0.00000 -0.22433 D60 -2.56577 -0.00000 0.00000 -0.00000 -0.00000 -2.56577 D61 2.28269 0.00000 0.00000 0.00001 0.00001 2.28270 D62 -0.05875 0.00000 -0.00000 0.00001 0.00001 -0.05874 D63 3.13203 -0.00000 0.00000 0.00000 0.00000 3.13203 D64 -0.20393 -0.00000 0.00000 -0.00000 -0.00000 -0.20393 D65 -0.02664 -0.00000 -0.00000 -0.00000 -0.00000 -0.02665 D66 2.92058 -0.00000 -0.00000 -0.00000 -0.00000 2.92057 D67 -2.83768 0.00000 0.00000 -0.00000 0.00000 -2.83768 D68 0.48449 0.00000 0.00000 0.00000 0.00000 0.48450 D69 0.49456 0.00000 0.00000 0.00000 0.00000 0.49456 D70 -2.46645 0.00000 0.00000 0.00000 0.00000 -2.46645 D71 -0.25981 -0.00000 -0.00000 -0.00000 -0.00000 -0.25982 D72 2.68905 -0.00000 -0.00000 -0.00000 -0.00001 2.68904 D73 2.77082 -0.00000 -0.00000 0.00000 -0.00000 2.77082 D74 -0.25483 -0.00000 0.00000 0.00000 0.00000 -0.25483 D75 -0.06913 0.00000 0.00002 0.00002 0.00004 -0.06909 D76 3.05654 -0.00000 0.00002 0.00002 0.00003 3.05657 D77 1.26324 0.00000 0.00002 0.00002 0.00004 1.26328 D78 -1.89427 -0.00000 0.00001 0.00002 0.00003 -1.89424 D79 -2.68466 0.00000 0.00002 0.00002 0.00004 -2.68462 D80 0.44101 0.00000 0.00002 0.00002 0.00003 0.44104 D81 0.00826 -0.00000 -0.00000 -0.00000 -0.00000 0.00825 D82 3.13969 -0.00000 -0.00000 -0.00000 -0.00000 3.13969 D83 -3.12139 -0.00000 0.00000 -0.00000 0.00000 -3.12139 D84 0.01005 0.00000 0.00000 0.00000 0.00000 0.01005 D85 -2.95308 0.00000 0.00001 -0.00000 0.00001 -2.95307 D86 0.18898 0.00000 0.00001 0.00000 0.00001 0.18899 D87 0.19909 -0.00000 0.00001 -0.00000 0.00001 0.19910 D88 -2.94204 -0.00000 0.00001 -0.00000 0.00001 -2.94203 D89 -3.13229 0.00000 0.00000 0.00000 0.00000 -3.13228 D90 0.02182 0.00000 0.00000 0.00000 0.00000 0.02182 D91 0.00885 -0.00000 0.00000 -0.00000 -0.00000 0.00885 D92 -3.12023 -0.00000 0.00000 -0.00000 0.00000 -3.12023 D93 3.13425 -0.00000 -0.00000 -0.00000 -0.00000 3.13425 D94 -0.00632 0.00000 -0.00000 -0.00000 -0.00000 -0.00632 D95 -0.00689 -0.00000 -0.00000 -0.00000 -0.00000 -0.00689 D96 3.13573 0.00000 -0.00000 0.00000 0.00000 3.13573 D97 -0.00478 0.00000 0.00000 0.00000 0.00000 -0.00478 D98 -3.14010 0.00000 0.00000 0.00000 0.00000 -3.14010 D99 3.12450 0.00000 -0.00000 0.00000 0.00000 3.12450 D100 -0.01082 -0.00000 -0.00000 -0.00000 -0.00000 -0.01082 D101 -0.00135 -0.00000 -0.00000 -0.00000 -0.00000 -0.00135 D102 -3.13954 -0.00000 -0.00000 -0.00000 -0.00000 -3.13954 D103 3.13399 0.00000 -0.00000 0.00000 -0.00000 3.13399 D104 -0.00420 -0.00000 -0.00000 -0.00000 -0.00000 -0.00420 D105 0.00328 -0.00000 0.00000 -0.00000 -0.00000 0.00328 D106 -3.14003 -0.00000 0.00000 -0.00000 -0.00000 -3.14003 D107 3.14146 0.00000 0.00000 0.00000 0.00000 3.14146 D108 -0.00185 0.00000 0.00000 0.00000 0.00000 -0.00185 D109 0.00090 0.00000 0.00000 0.00000 0.00000 0.00090 D110 3.14146 -0.00000 -0.00000 -0.00000 -0.00000 3.14146 D111 -3.13897 0.00000 0.00000 0.00000 0.00000 -3.13897 D112 0.00159 -0.00000 -0.00000 -0.00000 -0.00000 0.00159 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000176 0.000006 NO RMS Displacement 0.000039 0.000004 NO Predicted change in Energy=-4.791324D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.698679 5.255591 7.297042 2 9 0 -1.098350 8.020936 3.889322 3 9 0 3.916417 9.708275 4.006348 4 8 0 3.114776 5.639111 4.848427 5 1 0 3.293417 5.419484 3.912385 6 7 0 5.245537 7.458518 0.932331 7 7 0 4.379165 6.033981 2.446596 8 7 0 4.970314 7.082066 3.068838 9 7 0 2.057559 7.509873 8.469817 10 7 0 -0.507775 9.397713 15.390440 11 6 0 4.568114 6.309386 1.168432 12 6 0 5.475808 7.918179 2.150774 13 6 0 4.955348 7.170341 4.518970 14 6 0 3.553393 6.928321 5.047686 15 6 0 2.441497 8.032686 4.942345 16 6 0 1.081363 7.560719 4.600129 17 6 0 0.136011 8.437727 4.212889 18 6 0 0.376408 9.857440 4.376455 19 6 0 1.664992 10.258660 4.339156 20 6 0 2.680484 9.398556 4.454210 21 6 0 3.101108 7.551012 6.299585 22 6 0 2.320488 6.882245 7.360416 23 6 0 1.044251 5.475795 8.866498 24 6 0 1.333890 6.725475 9.339872 25 6 0 0.939465 7.282814 10.648334 26 6 0 0.403431 6.470785 11.655547 27 6 0 0.027362 7.009762 12.875254 28 6 0 0.189712 8.380495 13.107013 29 6 0 0.730793 9.201260 12.111613 30 6 0 1.101320 8.651359 10.894455 31 6 0 -0.196027 8.943297 14.369933 32 1 0 4.204399 5.657407 0.387744 33 1 0 5.989631 8.831470 2.410281 34 1 0 0.851253 6.506439 4.679765 35 1 0 -0.454192 10.488504 4.687262 36 1 0 3.741258 8.326358 6.707729 37 1 0 0.481673 4.685453 9.341293 38 1 0 0.286245 5.404465 11.497254 39 1 0 -0.385468 6.374015 13.650094 40 1 0 0.857130 10.262477 12.293469 41 1 0 1.520884 9.280586 10.118783 42 1 0 5.341397 8.145021 4.803972 43 1 0 5.601836 6.391936 4.932240 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.204140 0.000000 3 F 5.964346 5.292324 0.000000 4 O 2.854494 4.933903 4.232000 0.000000 5 H 3.745124 5.104478 4.334823 0.977917 0.000000 6 N 7.612007 7.021753 4.034545 4.815205 4.104773 7 N 5.596224 6.002718 4.018383 2.742880 1.924836 8 N 5.649542 6.195430 2.981040 2.948233 2.507536 9 N 2.566317 5.585865 5.311392 4.210929 5.164034 10 N 9.355678 11.598277 12.217507 11.763673 12.728751 11 C 6.848650 6.514711 4.475592 4.012957 3.153737 12 C 6.916657 6.800930 3.013187 4.248053 3.756272 13 C 4.689333 6.145504 2.789851 2.416798 2.489068 14 C 3.361189 4.916740 2.990705 1.376282 1.906065 15 C 3.715997 3.693171 2.420553 2.488238 2.935202 16 C 3.601116 2.338417 3.605844 2.808736 3.154530 17 C 4.698928 1.342407 3.993548 4.136327 4.378277 18 C 5.608498 2.405194 3.562428 5.051308 5.331018 19 C 5.812136 3.584106 2.341495 4.868415 5.123624 20 C 5.119550 4.061590 1.350570 3.804923 4.062298 21 C 2.868917 4.864735 3.252299 2.400294 3.206106 22 C 1.742603 5.003356 4.667249 2.913137 3.869778 23 C 1.714631 5.986716 7.055798 4.523123 5.441062 24 C 2.542987 6.107578 6.634232 4.952254 5.916331 25 C 3.989636 7.098011 7.672098 6.408796 7.374693 26 C 4.706478 8.060557 9.018462 7.374277 8.331495 27 C 6.081683 9.112447 10.053070 8.708661 9.671046 28 C 6.767405 9.314195 9.923379 9.180165 10.146022 29 C 6.299619 8.505587 8.723565 8.433632 9.385958 30 C 4.982917 7.369388 7.515841 7.048553 7.999976 31 C 8.198468 10.559742 11.175924 10.608400 11.573840 32 H 7.360604 6.779857 5.439371 4.591873 3.648231 33 H 7.421564 7.285877 2.759426 4.939686 4.600819 34 H 3.022068 2.592191 4.483356 2.429864 2.781098 35 H 6.231307 2.672179 4.491617 6.023298 6.351375 36 H 3.734840 5.608788 3.039381 3.327279 4.057638 37 H 2.446451 6.583762 8.092457 5.294199 6.157739 38 H 4.433838 8.163557 9.370945 7.229285 8.159262 39 H 6.779071 9.924375 11.073633 9.500586 10.453147 40 H 7.123299 8.915049 8.851144 9.049924 9.981615 41 H 4.918782 6.874103 6.579009 6.601325 7.521260 42 H 5.275756 6.505561 2.260650 3.352522 3.523876 43 H 4.702999 6.973794 3.833538 2.599853 2.704545 6 7 8 9 10 6 N 0.000000 7 N 2.252311 0.000000 8 N 2.186807 1.354668 0.000000 9 N 8.184103 6.621729 6.151238 0.000000 10 N 15.681136 14.238679 13.681870 7.618393 0.000000 11 C 1.354677 1.321081 2.090537 7.813724 15.413239 12 C 1.322467 2.200077 1.340690 7.195932 14.604144 13 C 3.609881 2.432701 1.452894 4.911379 12.369145 14 C 4.481139 2.871831 2.438676 3.779775 11.382599 15 C 4.926716 3.738735 3.287647 3.586614 10.941855 16 C 5.550094 4.224231 4.206888 3.991244 11.060322 17 C 6.150462 5.186728 5.149482 4.761796 11.237156 18 C 6.428471 5.862189 5.524178 5.009287 11.058978 19 C 5.680454 5.366231 4.757059 4.977178 11.295708 20 C 4.769369 4.270409 3.539590 4.481100 11.391494 21 C 5.780532 4.333629 3.761857 2.408442 9.953793 22 C 7.085781 5.394750 5.047688 1.301468 8.877383 23 C 9.194184 7.255919 7.183798 2.306864 7.768658 24 C 9.301887 7.567636 7.257866 1.376944 6.866000 25 C 10.628917 8.981071 8.587015 2.459193 5.390257 26 C 11.807158 10.040022 9.744828 3.736940 4.831835 27 C 13.040865 11.342277 10.981977 4.876442 3.509251 28 C 13.214928 11.691969 11.193974 5.074488 2.595238 29 C 12.181807 10.805315 10.209618 4.228922 3.510463 30 C 10.855475 9.431928 8.869729 2.845392 4.833230 31 C 14.573412 13.098186 12.564633 6.476475 1.159791 32 H 2.150475 2.100291 3.131221 8.565071 16.164014 33 H 2.150118 3.228136 2.129111 7.343418 14.526577 34 H 5.853157 4.201954 4.460168 4.102018 11.176985 35 H 7.467746 6.944400 6.606692 5.430365 10.758751 36 H 6.030857 4.880489 4.037372 2.570300 9.725819 37 H 10.054598 8.034041 8.076841 3.349662 7.731532 38 H 11.850373 9.953025 9.787393 4.090926 5.633240 39 H 13.950837 12.179315 11.880602 5.838992 3.490920 40 H 12.497830 11.280329 10.589009 4.861911 3.493138 41 H 10.078883 8.807535 8.150692 2.478414 5.649738 42 H 3.933203 3.307507 2.068397 4.962401 12.159579 43 H 4.154976 2.793113 2.085034 5.130899 12.479422 11 12 13 14 15 11 C 0.000000 12 C 2.092157 0.000000 13 C 3.480991 2.537419 0.000000 14 C 4.057259 3.614913 1.517758 0.000000 15 C 4.662047 4.124684 2.691158 1.570679 0.000000 16 C 5.049734 5.043636 3.894450 2.590592 1.479808 17 C 5.782914 5.747668 4.992591 3.828015 2.451822 18 C 6.360071 5.892221 5.311073 4.373045 2.813281 19 C 5.837668 4.978874 4.516247 3.893486 2.433466 20 C 4.889013 3.912948 3.184987 2.686306 1.470031 21 C 5.479277 4.794439 2.598789 1.469543 1.584045 22 C 6.612160 6.178153 3.885782 2.621240 2.680528 23 C 8.507215 8.408620 6.088445 4.794680 4.887634 24 C 8.798055 8.382193 6.045987 4.836342 4.719517 25 C 10.197216 9.653529 7.328648 6.190764 5.947834 26 C 11.284956 10.870357 8.493530 7.334537 7.187512 27 C 12.576114 12.063385 9.702490 8.585474 8.354967 28 C 12.883696 12.173566 9.895971 8.853018 8.476634 29 C 11.951618 11.107645 8.922988 7.939294 7.462605 30 C 10.587683 9.804369 7.595641 6.570102 6.132410 31 C 14.279851 13.510308 11.257065 10.248052 9.831844 32 H 1.080203 3.136216 4.463174 4.873816 5.430853 33 H 3.150207 1.079563 2.876745 4.063635 4.431553 34 H 5.116966 5.456676 4.160554 2.759513 2.219742 35 H 7.420967 6.942999 6.348358 5.372666 3.805407 36 H 5.952788 4.892965 2.757001 2.178427 2.211832 37 H 9.280723 9.332495 7.031588 5.735938 5.864779 38 H 11.217748 10.982123 8.579935 7.388730 7.383732 39 H 13.428851 12.998975 10.608292 9.477515 9.304182 40 H 12.375976 11.388686 9.316626 8.419489 7.843546 41 H 9.910723 8.999263 6.899752 5.948132 5.403730 42 H 4.145441 2.666268 1.086398 2.176399 2.905372 43 H 3.904056 3.175193 1.093001 2.120649 3.560885 16 17 18 19 20 16 C 0.000000 17 C 1.346399 0.000000 18 C 2.412866 1.449183 0.000000 19 C 2.772656 2.381076 1.350118 0.000000 20 C 2.440517 2.730526 2.350614 1.335755 0.000000 21 C 2.639624 3.732609 4.054877 3.638279 2.644949 22 C 3.100798 4.135021 4.640610 4.577977 3.861017 23 C 4.748704 5.590530 6.309145 6.614979 6.126467 24 C 4.819395 5.536486 5.946553 6.131899 5.729605 25 C 6.056249 6.587437 6.803102 7.013400 6.773086 26 C 7.171225 7.702827 8.028409 8.334813 8.100375 27 C 8.360154 8.779946 8.969988 9.279124 9.146550 28 C 8.592681 8.894471 8.856572 9.087314 9.061534 29 C 7.696536 7.957801 7.771025 7.899488 7.904179 30 C 6.388149 6.754317 6.668167 6.772968 6.672992 31 C 9.949489 10.175038 10.051514 10.286402 10.334561 32 H 5.578542 6.238084 6.942882 6.575239 5.731898 33 H 5.522802 6.137532 6.035456 4.945699 3.930609 34 H 1.082034 2.111734 3.398041 3.854523 3.429475 35 H 3.307181 2.186105 1.088457 2.159849 3.326934 36 H 3.478969 4.385709 4.370499 3.695241 2.711678 37 H 5.577223 6.363928 7.170087 7.581706 7.136644 38 H 7.269937 7.892099 8.398982 8.757998 8.443318 39 H 9.244551 9.674279 9.935546 10.295068 10.154417 40 H 8.157037 8.315377 7.941930 7.995233 8.094749 41 H 5.797126 6.124367 5.883614 5.863573 5.783250 42 H 4.304748 5.247010 5.269371 4.266085 2.962118 43 H 4.680921 5.880304 6.294736 5.549958 4.219309 21 22 23 24 25 21 C 0.000000 22 C 1.477153 0.000000 23 C 3.889245 2.423874 0.000000 24 C 3.612190 2.217250 1.367359 0.000000 25 C 4.863769 3.588605 2.539929 1.475897 0.000000 26 C 6.093495 4.721499 3.029761 2.508580 1.400429 27 C 7.278756 5.973954 4.411036 3.779783 2.421912 28 C 7.450191 6.309385 5.210517 4.270783 2.795020 29 C 6.490099 5.520764 4.950567 3.765075 2.421810 30 C 5.130570 4.135888 3.768299 2.485930 1.399889 31 C 8.828367 7.727490 6.621907 5.706215 4.230466 32 H 6.304986 7.325811 9.050347 9.461563 10.889511 33 H 5.010970 6.462656 8.797731 8.609900 9.786115 34 H 2.962566 3.079899 4.316041 4.690151 6.019499 35 H 4.885551 5.277283 6.696163 6.245351 6.910363 36 H 1.085143 2.128392 4.478822 3.909786 4.946454 37 H 4.932024 3.482960 1.080076 2.210874 2.943504 38 H 6.288631 4.841013 2.738711 2.738051 2.162303 39 H 8.220189 6.865896 5.072837 4.653786 3.404691 40 H 6.950836 6.156492 5.889946 4.632647 3.404650 41 H 4.480492 3.741657 4.033836 2.677735 2.146990 42 H 2.758369 4.154022 6.488016 6.216882 7.367291 43 H 3.076804 4.111409 6.090097 6.144414 7.430013 26 27 28 29 30 26 C 0.000000 27 C 1.385500 0.000000 28 C 2.408199 1.399635 0.000000 29 C 2.787589 2.424999 1.399015 0.000000 30 C 2.412719 2.787793 2.408279 1.386057 0.000000 31 C 3.720289 2.454083 1.435446 2.454699 3.721193 32 H 11.919410 13.236858 13.612962 12.730826 11.357105 33 H 11.056827 12.181254 12.176310 11.041194 9.793326 34 H 6.990233 8.252162 8.658420 7.906260 6.579179 35 H 8.089165 8.909363 8.703478 7.627724 6.657625 36 H 6.250212 7.318799 7.318965 6.247425 4.960199 37 H 2.923920 4.254138 5.283865 5.303701 4.304032 38 H 1.084356 2.131404 3.384878 3.871783 3.401475 39 H 2.147077 1.083965 2.156788 3.406798 3.871741 40 H 3.871655 3.406926 2.156191 1.084074 2.147689 41 H 3.391950 3.871096 3.392890 2.145206 1.083341 42 H 8.609916 9.730024 9.774242 8.704880 7.438321 43 H 8.498970 9.723576 10.003617 9.119361 7.804335 31 32 33 34 35 31 C 0.000000 32 H 15.022065 0.000000 33 H 13.465071 4.165619 0.000000 34 H 10.046613 5.512339 6.079412 0.000000 35 H 9.808590 7.970434 7.032301 4.190595 0.000000 36 H 8.636677 6.876046 4.876308 3.972011 5.134098 37 H 6.623876 9.745225 9.775786 5.018210 7.497417 38 H 4.583470 11.782917 11.262596 6.929051 8.530633 39 H 2.674934 14.052413 13.153492 9.056148 9.862358 40 H 2.676019 13.196862 11.227990 8.489779 7.721725 41 H 4.597154 10.724822 8.921458 6.142249 5.904356 42 H 11.081873 5.194618 2.573165 4.781399 6.252551 43 H 11.366384 4.810905 3.530154 4.758665 7.315555 36 37 38 39 40 36 H 0.000000 37 H 5.551283 0.000000 38 H 6.588940 2.281083 0.000000 39 H 8.308907 4.708390 2.454779 0.000000 40 H 6.577784 6.321354 4.955820 4.301700 0.000000 41 H 4.180419 4.774903 4.295210 4.955047 2.476679 42 H 2.493515 7.494852 8.824128 10.685846 8.982473 43 H 3.218089 6.969067 8.504706 10.575873 9.575020 41 42 43 41 H 0.000000 42 H 6.643271 0.000000 43 H 7.204075 1.776960 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3249924 0.0642615 0.0618947 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.0089946862 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2862.9748736028 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ 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-94797.chk" B after Tr= 0.000028 -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= 36561243. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 366. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3338 1234. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 366. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2824 1263. Error on total polarization charges = 0.00838 SCF Done: E(RwB97XD) = -1754.31092692 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 0.000001482 -0.000000096 0.000000090 2 9 -0.000000110 -0.000002355 -0.000000182 3 9 -0.000001252 0.000001055 -0.000000065 4 8 0.000001498 0.000000498 0.000000012 5 1 0.000001508 0.000000775 0.000000316 6 7 0.000000409 0.000001687 0.000000411 7 7 0.000001128 0.000001341 0.000000172 8 7 0.000000561 0.000001681 0.000000047 9 7 0.000000095 0.000000213 0.000000024 10 7 -0.000001667 -0.000001324 -0.000000071 11 6 0.000001113 0.000001346 -0.000000152 12 6 -0.000000111 0.000002481 -0.000000020 13 6 0.000000776 0.000001773 0.000000227 14 6 0.000001039 0.000000720 0.000000161 15 6 -0.000000431 -0.000000103 0.000000575 16 6 0.000000294 -0.000000927 -0.000000102 17 6 -0.000000614 -0.000001700 -0.000000214 18 6 -0.000001585 -0.000000932 -0.000000117 19 6 -0.000001803 -0.000000880 -0.000000130 20 6 -0.000001090 0.000000283 -0.000000174 21 6 -0.000000313 0.000000985 -0.000000756 22 6 0.000000607 -0.000000031 0.000000112 23 6 0.000001241 -0.000000930 0.000000246 24 6 0.000000475 -0.000000583 -0.000000007 25 6 0.000000026 -0.000000801 -0.000000096 26 6 0.000000458 -0.000001148 0.000000177 27 6 0.000000065 -0.000001569 -0.000000115 28 6 -0.000000839 -0.000000814 0.000000019 29 6 -0.000001218 -0.000000570 -0.000000325 30 6 -0.000000857 -0.000000150 0.000000029 31 6 -0.000001149 -0.000001439 -0.000000521 32 1 0.000001624 0.000001021 0.000000335 33 1 -0.000000677 0.000002323 0.000000150 34 1 0.000000864 -0.000000961 0.000000102 35 1 -0.000001936 -0.000002057 -0.000000328 36 1 -0.000000516 0.000001000 0.000000054 37 1 0.000001982 -0.000000964 0.000000061 38 1 0.000001287 -0.000000935 0.000000067 39 1 0.000000574 -0.000001405 -0.000000117 40 1 -0.000002051 -0.000000649 -0.000000224 41 1 -0.000001338 -0.000000298 -0.000000010 42 1 -0.000000331 0.000002005 0.000000103 43 1 0.000000777 0.000002433 0.000000236 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002481 RMS 0.000000978 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000328 RMS 0.000000096 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 24 DE= -5.55D-11 DEPred=-4.79D-11 R= 1.16D+00 Trust test= 1.16D+00 RLast= 1.25D-04 DXMaxT set to 1.80D-01 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 ITU= 1 -1 1 0 Eigenvalues --- 0.00188 0.00234 0.00432 0.01000 0.01098 Eigenvalues --- 0.01234 0.01452 0.01527 0.01689 0.01790 Eigenvalues --- 0.01844 0.01883 0.01898 0.02037 0.02096 Eigenvalues --- 0.02102 0.02151 0.02158 0.02187 0.02190 Eigenvalues --- 0.02211 0.02217 0.02218 0.02245 0.02375 Eigenvalues --- 0.02402 0.02418 0.02489 0.02523 0.02598 Eigenvalues --- 0.02855 0.03211 0.04289 0.04818 0.05100 Eigenvalues --- 0.05424 0.05826 0.06397 0.06646 0.06745 Eigenvalues --- 0.07856 0.08408 0.09259 0.10059 0.12096 Eigenvalues --- 0.13048 0.15133 0.15773 0.15860 0.15959 Eigenvalues --- 0.15999 0.16000 0.16006 0.16065 0.16127 Eigenvalues --- 0.16751 0.17622 0.17985 0.20116 0.20690 Eigenvalues --- 0.21975 0.22396 0.22764 0.22906 0.23706 Eigenvalues --- 0.23931 0.24094 0.24533 0.24627 0.24908 Eigenvalues --- 0.25001 0.25069 0.25602 0.25905 0.27419 Eigenvalues --- 0.28945 0.30013 0.30533 0.31195 0.32426 Eigenvalues --- 0.32920 0.33288 0.34486 0.34747 0.34970 Eigenvalues --- 0.35066 0.35149 0.35226 0.35340 0.35402 Eigenvalues --- 0.35412 0.35441 0.35625 0.35746 0.35794 Eigenvalues --- 0.35969 0.36000 0.36822 0.40258 0.40546 Eigenvalues --- 0.41960 0.42535 0.43837 0.45815 0.46581 Eigenvalues --- 0.46789 0.47869 0.48103 0.49075 0.50102 Eigenvalues --- 0.50394 0.51277 0.51645 0.52597 0.53221 Eigenvalues --- 0.54738 0.56151 0.56699 0.57901 0.60300 Eigenvalues --- 0.64350 0.68367 1.28602 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 24 23 22 21 20 19 18 17 16 15 RFO step: Lambda=-1.16308737D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.88409372D-03 Quartic linear search produced a step of -0.10681. Iteration 1 RMS(Cart)= 0.00004267 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29304 -0.00000 0.00000 -0.00000 -0.00000 3.29304 R2 3.24018 0.00000 -0.00000 0.00000 0.00000 3.24018 R3 2.53678 -0.00000 0.00000 0.00000 0.00000 2.53678 R4 2.55221 0.00000 0.00000 -0.00000 -0.00000 2.55221 R5 1.84800 -0.00000 -0.00000 0.00000 0.00000 1.84800 R6 2.60080 -0.00000 -0.00000 0.00000 0.00000 2.60080 R7 2.55997 0.00000 0.00000 -0.00000 -0.00000 2.55997 R8 2.49910 -0.00000 0.00000 0.00000 0.00000 2.49910 R9 2.55995 0.00000 -0.00000 -0.00000 -0.00000 2.55995 R10 2.49648 0.00000 -0.00000 0.00000 0.00000 2.49648 R11 2.53354 0.00000 -0.00000 -0.00000 -0.00000 2.53354 R12 2.74557 0.00000 -0.00000 0.00000 0.00000 2.74557 R13 2.45942 0.00000 0.00000 0.00000 0.00000 2.45942 R14 2.60205 0.00000 -0.00000 -0.00000 -0.00000 2.60205 R15 2.19169 0.00000 0.00000 -0.00000 -0.00000 2.19169 R16 2.04129 -0.00000 -0.00000 0.00000 0.00000 2.04129 R17 2.04008 -0.00000 0.00000 0.00000 0.00000 2.04008 R18 2.86815 0.00000 0.00000 -0.00000 -0.00000 2.86815 R19 2.05300 -0.00000 0.00000 -0.00000 -0.00000 2.05300 R20 2.06547 -0.00000 0.00000 -0.00000 -0.00000 2.06547 R21 2.96815 0.00000 -0.00000 -0.00000 -0.00000 2.96815 R22 2.77703 -0.00000 -0.00000 0.00000 0.00000 2.77703 R23 2.79643 -0.00000 -0.00000 -0.00000 -0.00000 2.79643 R24 2.77796 -0.00000 -0.00000 0.00000 0.00000 2.77796 R25 2.99341 -0.00000 0.00000 -0.00000 -0.00000 2.99341 R26 2.54433 0.00000 -0.00000 0.00000 0.00000 2.54433 R27 2.04475 -0.00000 -0.00000 -0.00000 -0.00000 2.04475 R28 2.73856 0.00000 0.00000 -0.00000 -0.00000 2.73856 R29 2.55135 -0.00000 0.00000 0.00000 0.00000 2.55135 R30 2.05689 -0.00000 -0.00000 0.00000 0.00000 2.05689 R31 2.52421 -0.00000 0.00000 0.00000 0.00000 2.52421 R32 2.79141 0.00000 -0.00000 -0.00000 -0.00000 2.79141 R33 2.05062 -0.00000 0.00000 0.00000 0.00000 2.05062 R34 2.58393 0.00000 0.00000 0.00000 0.00000 2.58393 R35 2.04105 -0.00000 -0.00000 0.00000 0.00000 2.04105 R36 2.78904 0.00000 0.00000 0.00000 0.00000 2.78904 R37 2.64643 0.00000 -0.00000 0.00000 0.00000 2.64643 R38 2.64541 0.00000 -0.00000 0.00000 0.00000 2.64541 R39 2.61821 -0.00000 0.00000 -0.00000 -0.00000 2.61821 R40 2.04914 -0.00000 0.00000 0.00000 0.00000 2.04914 R41 2.64493 0.00000 -0.00000 0.00000 0.00000 2.64493 R42 2.04840 -0.00000 -0.00000 0.00000 0.00000 2.04840 R43 2.64376 0.00000 -0.00000 -0.00000 -0.00000 2.64376 R44 2.71260 -0.00000 0.00000 0.00000 0.00000 2.71260 R45 2.61927 -0.00000 0.00000 -0.00000 -0.00000 2.61927 R46 2.04860 -0.00000 -0.00000 0.00000 0.00000 2.04860 R47 2.04722 -0.00000 0.00000 -0.00000 -0.00000 2.04722 A1 1.55382 0.00000 -0.00000 0.00000 0.00000 1.55382 A2 1.86580 -0.00000 0.00000 -0.00000 -0.00000 1.86580 A3 1.79398 0.00000 -0.00000 0.00000 0.00000 1.79398 A4 1.79334 0.00000 -0.00000 0.00000 0.00000 1.79334 A5 1.90975 0.00000 0.00000 0.00000 0.00000 1.90975 A6 2.09552 -0.00000 -0.00000 0.00000 0.00000 2.09552 A7 2.27767 -0.00000 0.00000 -0.00000 -0.00000 2.27767 A8 1.94989 -0.00000 0.00000 0.00000 0.00000 1.94989 A9 2.00092 -0.00000 0.00000 -0.00000 -0.00000 2.00092 A10 2.15845 0.00000 -0.00000 0.00000 0.00000 2.15845 A11 2.12382 -0.00000 -0.00000 0.00000 0.00000 2.12382 A12 1.92676 -0.00000 0.00000 -0.00000 -0.00000 1.92676 A13 2.21229 0.00000 -0.00000 -0.00000 -0.00000 2.21229 A14 2.14413 -0.00000 -0.00000 0.00000 0.00000 2.14414 A15 1.92572 -0.00000 0.00000 -0.00000 -0.00000 1.92572 A16 1.88882 0.00000 0.00000 -0.00000 -0.00000 1.88882 A17 1.90501 0.00000 -0.00000 0.00000 0.00000 1.90501 A18 1.96050 0.00000 -0.00000 0.00000 0.00000 1.96050 A19 1.87661 -0.00000 0.00000 0.00000 0.00000 1.87662 A20 1.90664 -0.00000 -0.00000 0.00000 0.00000 1.90664 A21 1.97503 0.00000 0.00000 -0.00000 -0.00000 1.97503 A22 2.00789 -0.00000 0.00000 -0.00000 -0.00000 2.00789 A23 2.00664 -0.00000 -0.00000 -0.00000 -0.00000 2.00664 A24 2.11579 0.00000 -0.00000 0.00000 0.00000 2.11579 A25 2.11004 0.00000 0.00000 0.00000 0.00000 2.11004 A26 2.02853 0.00000 0.00000 0.00000 0.00000 2.02853 A27 2.16576 -0.00000 0.00000 -0.00000 -0.00000 2.16576 A28 1.94870 -0.00000 0.00000 0.00000 0.00000 1.94870 A29 2.07590 -0.00000 0.00000 0.00000 0.00000 2.07590 A30 2.09364 0.00000 -0.00000 -0.00000 -0.00000 2.09364 A31 2.09915 0.00000 -0.00000 0.00000 0.00000 2.09915 A32 2.08197 -0.00000 0.00000 0.00000 0.00000 2.08197 A33 2.10193 -0.00000 0.00000 -0.00000 -0.00000 2.10193 A34 2.10913 0.00000 -0.00000 -0.00000 -0.00000 2.10913 A35 2.07591 -0.00000 -0.00000 0.00000 0.00000 2.07591 A36 2.08196 -0.00000 0.00000 0.00000 0.00000 2.08196 A37 2.03346 -0.00000 0.00000 0.00000 0.00000 2.03346 A38 2.06421 -0.00000 -0.00000 0.00000 0.00000 2.06421 A39 2.16991 0.00000 -0.00000 -0.00000 -0.00000 2.16991 A40 2.13159 0.00000 -0.00000 0.00000 -0.00000 2.13159 A41 2.06231 0.00000 -0.00000 -0.00000 -0.00000 2.06231 A42 2.11704 0.00000 -0.00000 0.00000 0.00000 2.11704 A43 2.09820 -0.00000 0.00000 0.00000 0.00000 2.09820 A44 2.19273 0.00000 0.00000 0.00000 0.00000 2.19273 A45 2.02819 -0.00000 -0.00000 -0.00000 -0.00000 2.02819 A46 2.13287 -0.00000 0.00000 0.00000 0.00000 2.13288 A47 1.92906 0.00000 -0.00000 -0.00000 -0.00000 1.92906 A48 1.94456 -0.00000 -0.00000 -0.00000 -0.00000 1.94456 A49 1.99223 -0.00000 0.00000 -0.00000 -0.00000 1.99223 A50 2.19576 0.00000 0.00000 0.00000 0.00000 2.19576 A51 2.09509 0.00000 -0.00000 -0.00000 -0.00000 2.09509 A52 1.93201 -0.00000 0.00000 -0.00000 -0.00000 1.93201 A53 2.10273 0.00000 -0.00000 -0.00000 -0.00000 2.10273 A54 2.24839 0.00000 0.00000 0.00000 0.00000 2.24839 A55 1.99678 0.00000 -0.00000 -0.00000 -0.00000 1.99678 A56 2.07776 -0.00000 -0.00000 -0.00000 -0.00000 2.07776 A57 2.20861 -0.00000 0.00000 0.00000 0.00000 2.20861 A58 2.11876 -0.00000 0.00000 0.00000 0.00000 2.11876 A59 2.08764 0.00000 -0.00000 -0.00000 -0.00000 2.08764 A60 2.07678 0.00000 -0.00000 -0.00000 -0.00000 2.07678 A61 2.10771 -0.00000 0.00000 0.00000 0.00000 2.10771 A62 2.10200 0.00000 0.00000 0.00000 0.00000 2.10200 A63 2.07341 -0.00000 -0.00000 -0.00000 -0.00000 2.07341 A64 2.08894 -0.00000 0.00000 0.00000 0.00000 2.08894 A65 2.09960 -0.00000 -0.00000 -0.00000 -0.00000 2.09960 A66 2.09463 0.00000 -0.00000 0.00000 0.00000 2.09463 A67 2.09625 0.00000 -0.00000 -0.00000 -0.00000 2.09625 A68 2.09265 -0.00000 0.00000 0.00000 0.00000 2.09265 A69 2.09428 -0.00000 0.00000 -0.00000 -0.00000 2.09428 A70 2.08913 -0.00000 -0.00000 0.00000 0.00000 2.08913 A71 2.09442 0.00000 0.00000 0.00000 0.00000 2.09442 A72 2.09963 0.00000 0.00000 -0.00000 -0.00000 2.09963 A73 2.10754 -0.00000 0.00000 -0.00000 -0.00000 2.10754 A74 2.07912 0.00000 -0.00000 0.00000 0.00000 2.07912 A75 2.09653 -0.00000 -0.00000 -0.00000 -0.00000 2.09653 A76 3.14130 0.00000 0.00000 -0.00000 0.00000 3.14130 A77 3.14161 -0.00000 0.00000 0.00000 0.00000 3.14161 D1 0.00755 0.00000 0.00000 0.00000 0.00000 0.00755 D2 3.13403 0.00000 0.00000 0.00001 0.00001 3.13404 D3 -0.00857 -0.00000 -0.00000 -0.00000 -0.00000 -0.00857 D4 3.12222 0.00000 0.00000 0.00000 0.00000 3.12222 D5 -0.84979 -0.00000 0.00000 -0.00001 -0.00001 -0.84980 D6 1.68637 0.00000 0.00000 -0.00001 -0.00001 1.68635 D7 2.90931 -0.00000 0.00000 -0.00001 -0.00001 2.90930 D8 -0.00811 -0.00000 0.00000 0.00000 0.00000 -0.00811 D9 3.13417 -0.00000 0.00000 0.00000 0.00000 3.13417 D10 0.00724 0.00000 -0.00000 -0.00000 -0.00000 0.00724 D11 -3.13090 -0.00000 -0.00000 0.00000 0.00000 -3.13090 D12 -0.00063 0.00000 -0.00000 -0.00000 -0.00000 -0.00063 D13 3.11945 0.00000 -0.00000 0.00000 -0.00000 3.11945 D14 0.00553 -0.00000 0.00000 -0.00000 0.00000 0.00553 D15 -3.13674 -0.00000 -0.00000 -0.00000 -0.00000 -3.13674 D16 -0.00442 -0.00000 0.00000 0.00000 0.00000 -0.00442 D17 3.13389 0.00000 0.00000 -0.00000 -0.00000 3.13389 D18 -3.12152 -0.00000 0.00000 -0.00000 0.00000 -3.12152 D19 0.01678 0.00000 0.00000 -0.00000 -0.00000 0.01678 D20 -0.84185 0.00000 -0.00000 0.00000 0.00000 -0.84185 D21 -2.99329 0.00000 -0.00000 0.00000 0.00000 -2.99328 D22 1.21663 -0.00000 -0.00000 0.00000 0.00000 1.21663 D23 2.27306 -0.00000 -0.00000 0.00000 0.00000 2.27306 D24 0.12162 0.00000 -0.00000 0.00000 0.00000 0.12162 D25 -1.95165 -0.00000 -0.00000 0.00000 0.00000 -1.95164 D26 -0.00427 -0.00000 -0.00000 -0.00000 -0.00000 -0.00427 D27 -3.13171 -0.00000 -0.00000 -0.00001 -0.00001 -3.13172 D28 -0.00262 -0.00000 -0.00000 -0.00000 -0.00000 -0.00262 D29 -3.13488 -0.00000 -0.00000 -0.00000 -0.00000 -3.13488 D30 1.17193 0.00000 -0.00000 0.00001 0.00001 1.17193 D31 -1.32246 0.00000 -0.00000 0.00001 0.00001 -1.32245 D32 -2.62785 0.00000 -0.00000 0.00001 0.00001 -2.62784 D33 -3.00212 -0.00000 -0.00000 0.00001 0.00001 -3.00211 D34 0.78668 0.00000 -0.00000 0.00001 0.00001 0.78669 D35 -0.51871 0.00000 -0.00000 0.00001 0.00001 -0.51870 D36 -0.90393 -0.00000 -0.00000 0.00001 0.00001 -0.90393 D37 2.88487 -0.00000 -0.00000 0.00001 0.00001 2.88488 D38 1.57948 0.00000 -0.00000 0.00001 0.00001 1.57949 D39 -0.03445 0.00000 -0.00000 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-0.00004 -0.00004 -0.06913 D76 3.05657 -0.00000 -0.00000 -0.00003 -0.00003 3.05654 D77 1.26328 -0.00000 -0.00000 -0.00004 -0.00004 1.26324 D78 -1.89424 -0.00000 -0.00000 -0.00003 -0.00003 -1.89427 D79 -2.68462 -0.00000 -0.00000 -0.00004 -0.00004 -2.68466 D80 0.44104 -0.00000 -0.00000 -0.00003 -0.00003 0.44101 D81 0.00825 0.00000 0.00000 0.00000 0.00000 0.00826 D82 3.13969 0.00000 0.00000 0.00000 0.00000 3.13969 D83 -3.12139 -0.00000 -0.00000 -0.00000 -0.00000 -3.12139 D84 0.01005 -0.00000 -0.00000 -0.00000 -0.00000 0.01005 D85 -2.95307 -0.00000 -0.00000 -0.00003 -0.00003 -2.95310 D86 0.18899 -0.00000 -0.00000 -0.00003 -0.00003 0.18896 D87 0.19910 -0.00000 -0.00000 -0.00003 -0.00003 0.19907 D88 -2.94203 -0.00000 -0.00000 -0.00003 -0.00003 -2.94206 D89 -3.13228 0.00000 -0.00000 -0.00000 -0.00000 -3.13228 D90 0.02182 -0.00000 -0.00000 -0.00000 -0.00000 0.02182 D91 0.00885 0.00000 0.00000 -0.00000 -0.00000 0.00885 D92 -3.12023 -0.00000 -0.00000 -0.00000 -0.00000 -3.12023 D93 3.13425 0.00000 0.00000 0.00000 0.00000 3.13425 D94 -0.00632 -0.00000 0.00000 0.00000 0.00000 -0.00632 D95 -0.00689 0.00000 0.00000 0.00000 0.00000 -0.00689 D96 3.13573 -0.00000 -0.00000 -0.00000 -0.00000 3.13573 D97 -0.00478 -0.00000 -0.00000 -0.00000 -0.00000 -0.00478 D98 -3.14010 -0.00000 -0.00000 -0.00000 -0.00000 -3.14010 D99 3.12450 0.00000 -0.00000 0.00000 0.00000 3.12450 D100 -0.01082 0.00000 0.00000 0.00000 0.00000 -0.01082 D101 -0.00135 0.00000 0.00000 0.00000 0.00000 -0.00135 D102 -3.13954 0.00000 0.00000 0.00000 0.00000 -3.13954 D103 3.13399 0.00000 0.00000 0.00000 0.00000 3.13399 D104 -0.00420 0.00000 0.00000 0.00000 0.00000 -0.00420 D105 0.00328 0.00000 0.00000 0.00000 0.00000 0.00328 D106 -3.14003 0.00000 0.00000 0.00000 0.00000 -3.14003 D107 3.14146 0.00000 -0.00000 0.00000 0.00000 3.14146 D108 -0.00185 0.00000 -0.00000 0.00000 0.00000 -0.00185 D109 0.00090 -0.00000 -0.00000 -0.00000 -0.00000 0.00090 D110 3.14146 0.00000 0.00000 0.00000 0.00000 3.14146 D111 -3.13897 -0.00000 -0.00000 -0.00000 -0.00000 -3.13897 D112 0.00159 0.00000 0.00000 0.00000 0.00000 0.00159 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000227 0.000006 NO RMS Displacement 0.000043 0.000004 NO Predicted change in Energy=-3.732907D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.698630 5.255611 7.297029 2 9 0 -1.098346 8.020878 3.889252 3 9 0 3.916400 9.708282 4.006359 4 8 0 3.114788 5.639112 4.848438 5 1 0 3.293432 5.419485 3.912397 6 7 0 5.245554 7.458535 0.932348 7 7 0 4.379182 6.033993 2.446609 8 7 0 4.970322 7.082082 3.068854 9 7 0 2.057553 7.509875 8.469822 10 7 0 -0.507709 9.397704 15.390474 11 6 0 4.568136 6.309399 1.168445 12 6 0 5.475816 7.918198 2.150793 13 6 0 4.955347 7.170357 4.518986 14 6 0 3.553392 6.928328 5.047693 15 6 0 2.441482 8.032678 4.942334 16 6 0 1.081360 7.560692 4.600100 17 6 0 0.136003 8.437687 4.212837 18 6 0 0.376381 9.857404 4.376398 19 6 0 1.664960 10.258640 4.339118 20 6 0 2.680461 9.398548 4.454196 21 6 0 3.101086 7.551021 6.299584 22 6 0 2.320467 6.882253 7.360415 23 6 0 1.044209 5.475813 8.866488 24 6 0 1.333873 6.725482 9.339873 25 6 0 0.939464 7.282818 10.648342 26 6 0 0.403389 6.470796 11.655539 27 6 0 0.027336 7.009770 12.875252 28 6 0 0.189745 8.380492 13.107035 29 6 0 0.730867 9.201249 12.111651 30 6 0 1.101377 8.651352 10.894486 31 6 0 -0.195975 8.943290 14.369961 32 1 0 4.204430 5.657417 0.387756 33 1 0 5.989632 8.831492 2.410302 34 1 0 0.851260 6.506411 4.679739 35 1 0 -0.454232 10.488460 4.687185 36 1 0 3.741223 8.326378 6.707727 37 1 0 0.481621 4.685475 9.341278 38 1 0 0.286156 5.404484 11.497228 39 1 0 -0.385526 6.374027 13.650078 40 1 0 0.857250 10.262458 12.293524 41 1 0 1.520973 9.280574 10.118826 42 1 0 5.341388 8.145040 4.803989 43 1 0 5.601838 6.391958 4.932261 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.204107 0.000000 3 F 5.964335 5.292327 0.000000 4 O 2.854500 4.933898 4.232000 0.000000 5 H 3.745127 5.104458 4.334824 0.977918 0.000000 6 N 7.612010 7.021722 4.034546 4.815208 4.104777 7 N 5.596232 6.002687 4.018381 2.742883 1.924840 8 N 5.649551 6.195412 2.981039 2.948235 2.507540 9 N 2.566316 5.585915 5.311384 4.210929 5.164034 10 N 9.355679 11.598389 12.217498 11.763674 12.728753 11 C 6.848655 6.514673 4.475592 4.012961 3.153742 12 C 6.916664 6.800911 3.013188 4.248055 3.756277 13 C 4.689348 6.145499 2.789850 2.416797 2.489070 14 C 3.361196 4.916738 2.990701 1.376283 1.906065 15 C 3.715982 3.693171 2.420553 2.488236 2.935194 16 C 3.601090 2.338417 3.605846 2.808732 3.154515 17 C 4.698899 1.342407 3.993550 4.136323 4.378260 18 C 5.608469 2.405193 3.562429 5.051305 5.331004 19 C 5.812114 3.584107 2.341496 4.868413 5.123615 20 C 5.119534 4.061591 1.350569 3.804922 4.062293 21 C 2.868917 4.864740 3.252290 2.400294 3.206104 22 C 1.742603 5.003372 4.667240 2.913138 3.869777 23 C 1.714631 5.986718 7.055787 4.523128 5.441066 24 C 2.542987 6.107619 6.634222 4.952257 5.916333 25 C 3.989637 7.098078 7.672089 6.408798 7.374695 26 C 4.706478 8.060594 9.018453 7.374280 8.331497 27 C 6.081683 9.112503 10.053061 8.708662 9.671047 28 C 6.767406 9.314291 9.923370 9.180166 10.146023 29 C 6.299620 8.505712 8.723557 8.433632 9.385959 30 C 4.982918 7.369504 7.515833 7.048554 7.999977 31 C 8.198469 10.559848 11.175916 10.608400 11.573842 32 H 7.360607 6.779813 5.439371 4.591878 3.648236 33 H 7.421571 7.285864 2.759429 4.939688 4.600823 34 H 3.022043 2.592190 4.483358 2.429861 2.781083 35 H 6.231277 2.672179 4.491617 6.023295 6.351361 36 H 3.734846 5.608793 3.039364 3.327278 4.057637 37 H 2.446451 6.583753 8.092444 5.294205 6.157743 38 H 4.433838 8.163557 9.370937 7.229289 8.159264 39 H 6.779071 9.924413 11.073623 9.500588 10.453149 40 H 7.123300 8.915202 8.851136 9.049923 9.981616 41 H 4.918783 6.874246 6.579001 6.601324 7.521262 42 H 5.275768 6.505562 2.260648 3.352521 3.523878 43 H 4.703025 6.973788 3.833537 2.599850 2.704546 6 7 8 9 10 6 N 0.000000 7 N 2.252311 0.000000 8 N 2.186807 1.354668 0.000000 9 N 8.184100 6.621728 6.151235 0.000000 10 N 15.681129 14.238676 13.681859 7.618392 0.000000 11 C 1.354677 1.321081 2.090537 7.813723 15.413239 12 C 1.322467 2.200077 1.340690 7.195927 14.604131 13 C 3.609881 2.432702 1.452894 4.911373 12.369127 14 C 4.481138 2.871829 2.438675 3.779775 11.382595 15 C 4.926707 3.738726 3.287642 3.586627 10.941876 16 C 5.550077 4.224212 4.206877 3.991276 11.060376 17 C 6.150435 5.186702 5.149466 4.761839 11.237240 18 C 6.428445 5.862165 5.524163 5.009327 11.059061 19 C 5.680433 5.366212 4.757048 4.977203 11.295759 20 C 4.769357 4.270398 3.539584 4.481110 11.391515 21 C 5.780529 4.333627 3.761857 2.408441 9.953789 22 C 7.085780 5.394751 5.047688 1.301468 8.877383 23 C 9.194187 7.255926 7.183803 2.306864 7.768659 24 C 9.301886 7.567639 7.257865 1.376944 6.866001 25 C 10.628915 8.981072 8.587011 2.459193 5.390257 26 C 11.807159 10.040026 9.744830 3.736942 4.831835 27 C 13.040864 11.342279 10.981975 4.876443 3.509251 28 C 13.214923 11.691968 11.193965 5.074487 2.595238 29 C 12.181800 10.805311 10.209604 4.228919 3.510463 30 C 10.855469 9.431925 8.869716 2.845389 4.833230 31 C 14.573407 13.098184 12.564623 6.476474 1.159791 32 H 2.150475 2.100291 3.131221 8.565073 16.164020 33 H 2.150118 3.228136 2.129112 7.343411 14.526558 34 H 5.853144 4.201938 4.460159 4.102050 11.177040 35 H 7.467718 6.944376 6.606678 5.430411 10.758857 36 H 6.030851 4.880487 4.037370 2.570292 9.725804 37 H 10.054602 8.034049 8.076848 3.349662 7.731536 38 H 11.850377 9.953032 9.787402 4.090930 5.633240 39 H 13.950838 12.179318 11.880605 5.838993 3.490920 40 H 12.497820 11.280322 10.588989 4.861907 3.493138 41 H 10.078875 8.807529 8.150674 2.478408 5.649738 42 H 3.933202 3.307507 2.068397 4.962392 12.159554 43 H 4.154976 2.793115 2.085035 5.130890 12.479395 11 12 13 14 15 11 C 0.000000 12 C 2.092158 0.000000 13 C 3.480992 2.537418 0.000000 14 C 4.057258 3.614911 1.517758 0.000000 15 C 4.662036 4.124680 2.691159 1.570679 0.000000 16 C 5.049713 5.043626 3.894448 2.590592 1.479807 17 C 5.782883 5.747651 4.992587 3.828014 2.451822 18 C 6.360040 5.892204 5.311072 4.373044 2.813281 19 C 5.837645 4.978861 4.516247 3.893485 2.433467 20 C 4.889000 3.912941 3.184987 2.686305 1.470031 21 C 5.479274 4.794437 2.598792 1.469544 1.584045 22 C 6.612160 6.178152 3.885784 2.621242 2.680529 23 C 8.507220 8.408623 6.088453 4.794684 4.887629 24 C 8.798057 8.382191 6.045985 4.836344 4.719524 25 C 10.197218 9.653524 7.328641 6.190763 5.947846 26 C 11.284959 10.870357 8.493532 7.334540 7.187518 27 C 12.576116 12.063382 9.702487 8.585475 8.354976 28 C 12.883697 12.173557 9.895957 8.853016 8.476652 29 C 11.951618 11.107630 8.922965 7.939289 7.462631 30 C 10.587683 9.804356 7.595619 6.570097 6.132434 31 C 14.279852 13.510296 11.257048 10.248049 9.831864 32 H 1.080203 3.136216 4.463174 4.873815 5.430841 33 H 3.150208 1.079563 2.876745 4.063635 4.431552 34 H 5.116949 5.456668 4.160552 2.759514 2.219742 35 H 7.420934 6.942982 6.348358 5.372667 3.805407 36 H 5.952784 4.892961 2.757004 2.178426 2.211831 37 H 9.280729 9.332500 7.031598 5.735943 5.864771 38 H 11.217753 10.982129 8.579948 7.388737 7.383730 39 H 13.428854 12.998975 10.608295 9.477519 9.304188 40 H 12.375974 11.388665 9.316594 8.419482 7.843577 41 H 9.910722 8.999245 6.899721 5.948124 5.403763 42 H 4.145441 2.666267 1.086398 2.176399 2.905377 43 H 3.904057 3.175193 1.093001 2.120649 3.560887 16 17 18 19 20 16 C 0.000000 17 C 1.346399 0.000000 18 C 2.412866 1.449182 0.000000 19 C 2.772656 2.381076 1.350118 0.000000 20 C 2.440518 2.730526 2.350614 1.335755 0.000000 21 C 2.639628 3.732614 4.054882 3.638280 2.644946 22 C 3.100807 4.135034 4.640620 4.577981 3.861016 23 C 4.748702 5.590528 6.309140 6.614971 6.126459 24 C 4.819418 5.536518 5.946580 6.131914 5.729609 25 C 6.056284 6.587488 6.803149 7.013427 6.773096 26 C 7.171244 7.702854 8.028433 8.334826 8.100378 27 C 8.360181 8.779988 8.970027 9.279146 9.146558 28 C 8.592729 8.894544 8.856643 9.087357 9.061552 29 C 7.696601 7.957898 7.771122 7.899548 7.904205 30 C 6.388210 6.754408 6.668257 6.773023 6.673016 31 C 9.949540 10.175118 10.051592 10.286449 10.334580 32 H 5.578518 6.238048 6.942846 6.575212 5.731883 33 H 5.522796 6.137522 6.035446 4.945692 3.930606 34 H 1.082034 2.111734 3.398041 3.854524 3.429476 35 H 3.307181 2.186105 1.088457 2.159848 3.326934 36 H 3.478971 4.385712 4.370503 3.695241 2.711672 37 H 5.577215 6.363918 7.170074 7.581692 7.136633 38 H 7.269935 7.892098 8.398979 8.757994 8.443314 39 H 9.244568 9.674307 9.935571 10.295081 10.154421 40 H 8.157116 8.315497 7.942052 7.995310 8.094782 41 H 5.797205 6.124484 5.883733 5.863648 5.783283 42 H 4.304751 5.247012 5.269376 4.266091 2.962123 43 H 4.680919 5.880300 6.294736 5.549960 4.219310 21 22 23 24 25 21 C 0.000000 22 C 1.477152 0.000000 23 C 3.889245 2.423874 0.000000 24 C 3.612189 2.217250 1.367359 0.000000 25 C 4.863768 3.588605 2.539929 1.475897 0.000000 26 C 6.093497 4.721501 3.029760 2.508580 1.400429 27 C 7.278757 5.973955 4.411036 3.779783 2.421912 28 C 7.450189 6.309385 5.210518 4.270784 2.795020 29 C 6.490093 5.520762 4.950569 3.765075 2.421810 30 C 5.130564 4.135886 3.768301 2.485930 1.399889 31 C 8.828364 7.727490 6.621909 5.706216 4.230466 32 H 6.304983 7.325811 9.050352 9.461567 10.889516 33 H 5.010969 6.462655 8.797734 8.609896 9.786107 34 H 2.962570 3.079911 4.316043 4.690176 6.019535 35 H 4.885556 5.277295 6.696158 6.245384 6.910421 36 H 1.085143 2.128391 4.478823 3.909782 4.946445 37 H 4.932023 3.482960 1.080076 2.210875 2.943506 38 H 6.288637 4.841017 2.738708 2.738052 2.162303 39 H 8.220191 6.865898 5.072836 4.653786 3.404691 40 H 6.950828 6.156489 5.889949 4.632647 3.404650 41 H 4.480482 3.741653 4.033839 2.677735 2.146991 42 H 2.758372 4.154023 6.488021 6.216877 7.367281 43 H 3.076811 4.111413 6.090111 6.144413 7.430004 26 27 28 29 30 26 C 0.000000 27 C 1.385499 0.000000 28 C 2.408199 1.399635 0.000000 29 C 2.787589 2.424999 1.399015 0.000000 30 C 2.412719 2.787793 2.408279 1.386057 0.000000 31 C 3.720290 2.454083 1.435446 2.454699 3.721193 32 H 11.919414 13.236862 13.612967 12.730832 11.357111 33 H 11.056825 12.181248 12.176295 11.041172 9.793307 34 H 6.990253 8.252191 8.658469 7.906324 6.579241 35 H 8.089195 8.909412 8.703568 7.627847 6.657737 36 H 6.250213 7.318796 7.318952 6.247402 4.960176 37 H 2.923918 4.254138 5.283868 5.303706 4.304037 38 H 1.084356 2.131404 3.384877 3.871783 3.401475 39 H 2.147077 1.083965 2.156788 3.406798 3.871741 40 H 3.871655 3.406926 2.156191 1.084074 2.147689 41 H 3.391950 3.871096 3.392890 2.145206 1.083341 42 H 8.609916 9.730019 9.774222 8.704849 7.438293 43 H 8.498974 9.723573 10.003597 9.119326 7.804303 31 32 33 34 35 31 C 0.000000 32 H 15.022070 0.000000 33 H 13.465054 4.165619 0.000000 34 H 10.046666 5.512319 6.079408 0.000000 35 H 9.808690 7.970395 7.032291 4.190594 0.000000 36 H 8.636663 6.876042 4.876304 3.972015 5.134104 37 H 6.623880 9.745232 9.775790 5.018205 7.497402 38 H 4.583470 11.782920 11.262603 6.929050 8.530631 39 H 2.674934 14.052417 13.153492 9.056167 9.862389 40 H 2.676019 13.196868 11.227960 8.489856 7.721881 41 H 4.597154 10.724828 8.921431 6.142326 5.904502 42 H 11.081851 5.194618 2.573164 4.781401 6.252557 43 H 11.366360 4.810907 3.530154 4.758661 7.315557 36 37 38 39 40 36 H 0.000000 37 H 5.551286 0.000000 38 H 6.588951 2.281074 0.000000 39 H 8.308909 4.708388 2.454778 0.000000 40 H 6.577753 6.321360 4.955820 4.301700 0.000000 41 H 4.180383 4.774910 4.295211 4.955047 2.476678 42 H 2.493517 7.494860 8.824141 10.685847 8.982432 43 H 3.218098 6.969085 8.504727 10.575878 9.574972 41 42 43 41 H 0.000000 42 H 6.643230 0.000000 43 H 7.204029 1.776960 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3249916 0.0642612 0.0618947 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.0085853331 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2862.9744642540 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ 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-94797.chk" B after Tr= 0.000009 -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= 36561243. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1947. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2092 300. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1947. Iteration 1 A^-1*A deviation from orthogonality is 1.91D-15 for 3394 2617. Error on total polarization charges = 0.00838 SCF Done: E(RwB97XD) = -1754.31092692 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 0.000001535 -0.000000198 0.000000159 2 9 0.000000026 -0.000002293 -0.000000144 3 9 -0.000001286 0.000001092 -0.000000104 4 8 0.000001687 0.000000639 -0.000000195 5 1 0.000001537 0.000000736 0.000000504 6 7 0.000000579 0.000001900 0.000000354 7 7 0.000001008 0.000001282 0.000000196 8 7 0.000000691 0.000001653 0.000000103 9 7 0.000000100 0.000000197 -0.000000141 10 7 -0.000001727 -0.000001261 0.000000034 11 6 0.000001186 0.000001300 0.000000157 12 6 -0.000000268 0.000002424 -0.000000344 13 6 0.000000745 0.000001971 0.000000143 14 6 0.000000355 -0.000000223 0.000000441 15 6 0.000000081 0.000000785 0.000000481 16 6 0.000000089 -0.000000829 -0.000000173 17 6 -0.000000738 -0.000002095 -0.000000186 18 6 -0.000001344 -0.000000666 -0.000000128 19 6 -0.000001648 -0.000000881 -0.000000115 20 6 -0.000001564 0.000000036 -0.000000181 21 6 0.000000122 0.000001080 -0.000000894 22 6 0.000000488 0.000000094 0.000000131 23 6 0.000001388 -0.000000946 0.000000233 24 6 0.000000293 -0.000000627 -0.000000017 25 6 0.000000091 -0.000000775 -0.000000108 26 6 0.000000411 -0.000001162 0.000000097 27 6 0.000000098 -0.000001513 0.000000036 28 6 -0.000000858 -0.000000865 0.000000027 29 6 -0.000001267 -0.000000494 -0.000000365 30 6 -0.000000784 -0.000000208 0.000000085 31 6 -0.000001085 -0.000001541 -0.000000648 32 1 0.000001572 0.000001052 0.000000356 33 1 -0.000000628 0.000002268 0.000000201 34 1 0.000000861 -0.000000985 0.000000059 35 1 -0.000002010 -0.000002088 -0.000000323 36 1 -0.000000620 0.000000936 0.000000167 37 1 0.000002026 -0.000000956 0.000000082 38 1 0.000001332 -0.000000917 0.000000103 39 1 0.000000620 -0.000001391 -0.000000127 40 1 -0.000002117 -0.000000680 -0.000000246 41 1 -0.000001415 -0.000000305 -0.000000033 42 1 -0.000000292 0.000002017 0.000000101 43 1 0.000000728 0.000002436 0.000000222 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002436 RMS 0.000000993 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000380 RMS 0.000000118 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= -3.73D-11 DEPred=-3.73D-11 R= 9.99D-01 Trust test= 9.99D-01 RLast= 1.15D-04 DXMaxT set to 1.80D-01 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 ITU= 1 1 -1 1 0 Eigenvalues --- 0.00191 0.00297 0.00383 0.00973 0.01095 Eigenvalues --- 0.01224 0.01473 0.01525 0.01669 0.01791 Eigenvalues --- 0.01846 0.01876 0.01904 0.02022 0.02095 Eigenvalues --- 0.02102 0.02151 0.02159 0.02187 0.02193 Eigenvalues --- 0.02210 0.02214 0.02218 0.02225 0.02373 Eigenvalues --- 0.02407 0.02428 0.02488 0.02528 0.02599 Eigenvalues --- 0.02877 0.03211 0.04194 0.04865 0.05098 Eigenvalues --- 0.05522 0.05820 0.06383 0.06610 0.06709 Eigenvalues --- 0.07886 0.08326 0.09293 0.09976 0.12050 Eigenvalues --- 0.13045 0.15329 0.15814 0.15865 0.15955 Eigenvalues --- 0.15999 0.16001 0.16006 0.16075 0.16186 Eigenvalues --- 0.16657 0.17610 0.18055 0.20413 0.20729 Eigenvalues --- 0.21989 0.22407 0.22769 0.22922 0.23724 Eigenvalues --- 0.23917 0.24092 0.24582 0.24598 0.24885 Eigenvalues --- 0.25004 0.25060 0.25793 0.25919 0.27400 Eigenvalues --- 0.28872 0.30130 0.30402 0.31170 0.32384 Eigenvalues --- 0.33138 0.33297 0.34509 0.34711 0.34983 Eigenvalues --- 0.35084 0.35165 0.35240 0.35340 0.35402 Eigenvalues --- 0.35419 0.35443 0.35599 0.35747 0.35864 Eigenvalues --- 0.35979 0.36001 0.37530 0.40275 0.40744 Eigenvalues --- 0.41973 0.42539 0.43777 0.45831 0.46579 Eigenvalues --- 0.46825 0.47889 0.48104 0.49043 0.50095 Eigenvalues --- 0.50383 0.51240 0.51931 0.52353 0.53429 Eigenvalues --- 0.54491 0.56171 0.56793 0.57898 0.60393 Eigenvalues --- 0.64354 0.69832 1.28821 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 25 24 23 22 21 20 19 18 17 16 RFO step: Lambda=-1.14049153D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.91148671D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001550 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29304 0.00000 0.00000 -0.00000 -0.00000 3.29304 R2 3.24018 -0.00000 0.00000 0.00000 0.00000 3.24018 R3 2.53678 -0.00000 0.00000 -0.00000 -0.00000 2.53678 R4 2.55221 0.00000 0.00000 -0.00000 -0.00000 2.55221 R5 1.84800 -0.00000 0.00000 -0.00000 -0.00000 1.84800 R6 2.60080 -0.00000 0.00000 -0.00000 -0.00000 2.60080 R7 2.55997 0.00000 0.00000 -0.00000 -0.00000 2.55997 R8 2.49910 -0.00000 0.00000 -0.00000 -0.00000 2.49910 R9 2.55995 -0.00000 0.00000 0.00000 0.00000 2.55995 R10 2.49648 -0.00000 0.00000 -0.00000 -0.00000 2.49648 R11 2.53354 0.00000 0.00000 0.00000 0.00000 2.53354 R12 2.74557 0.00000 0.00000 0.00000 0.00000 2.74557 R13 2.45942 0.00000 0.00000 -0.00000 -0.00000 2.45942 R14 2.60205 0.00000 0.00000 0.00000 0.00000 2.60205 R15 2.19169 0.00000 0.00000 0.00000 0.00000 2.19169 R16 2.04129 -0.00000 0.00000 -0.00000 -0.00000 2.04129 R17 2.04008 -0.00000 0.00000 -0.00000 -0.00000 2.04008 R18 2.86815 0.00000 0.00000 0.00000 0.00000 2.86815 R19 2.05300 -0.00000 0.00000 -0.00000 -0.00000 2.05300 R20 2.06547 -0.00000 0.00000 -0.00000 -0.00000 2.06547 R21 2.96815 0.00000 0.00000 0.00000 0.00000 2.96815 R22 2.77703 -0.00000 0.00000 -0.00000 -0.00000 2.77703 R23 2.79643 0.00000 0.00000 0.00000 0.00000 2.79643 R24 2.77796 -0.00000 0.00000 0.00000 0.00000 2.77796 R25 2.99341 -0.00000 0.00000 -0.00000 -0.00000 2.99341 R26 2.54433 0.00000 0.00000 -0.00000 -0.00000 2.54433 R27 2.04475 -0.00000 0.00000 -0.00000 -0.00000 2.04475 R28 2.73856 0.00000 0.00000 0.00000 0.00000 2.73856 R29 2.55135 -0.00000 0.00000 -0.00000 -0.00000 2.55135 R30 2.05689 -0.00000 0.00000 -0.00000 -0.00000 2.05689 R31 2.52421 -0.00000 0.00000 -0.00000 -0.00000 2.52421 R32 2.79141 0.00000 0.00000 0.00000 0.00000 2.79141 R33 2.05062 -0.00000 0.00000 -0.00000 -0.00000 2.05062 R34 2.58393 -0.00000 0.00000 -0.00000 -0.00000 2.58393 R35 2.04105 -0.00000 0.00000 -0.00000 -0.00000 2.04105 R36 2.78904 0.00000 0.00000 0.00000 0.00000 2.78904 R37 2.64643 0.00000 0.00000 0.00000 0.00000 2.64643 R38 2.64541 0.00000 0.00000 0.00000 0.00000 2.64541 R39 2.61821 -0.00000 0.00000 -0.00000 -0.00000 2.61821 R40 2.04914 -0.00000 0.00000 -0.00000 -0.00000 2.04914 R41 2.64493 0.00000 0.00000 0.00000 0.00000 2.64493 R42 2.04840 -0.00000 0.00000 -0.00000 -0.00000 2.04840 R43 2.64376 0.00000 0.00000 0.00000 0.00000 2.64376 R44 2.71260 -0.00000 0.00000 -0.00000 -0.00000 2.71260 R45 2.61927 -0.00000 0.00000 -0.00000 -0.00000 2.61927 R46 2.04860 -0.00000 0.00000 -0.00000 -0.00000 2.04860 R47 2.04722 -0.00000 0.00000 -0.00000 -0.00000 2.04722 A1 1.55382 0.00000 0.00000 0.00000 0.00000 1.55382 A2 1.86580 -0.00000 0.00000 -0.00000 -0.00000 1.86580 A3 1.79398 -0.00000 0.00000 0.00000 0.00000 1.79398 A4 1.79334 -0.00000 0.00000 0.00000 0.00000 1.79334 A5 1.90975 0.00000 0.00000 0.00000 0.00000 1.90975 A6 2.09552 -0.00000 0.00000 0.00000 0.00000 2.09552 A7 2.27767 0.00000 0.00000 -0.00000 -0.00000 2.27767 A8 1.94989 -0.00000 0.00000 -0.00000 -0.00000 1.94989 A9 2.00092 0.00000 0.00000 -0.00000 -0.00000 2.00092 A10 2.15845 0.00000 0.00000 0.00000 0.00000 2.15845 A11 2.12382 -0.00000 0.00000 -0.00000 -0.00000 2.12382 A12 1.92676 -0.00000 0.00000 -0.00000 -0.00000 1.92676 A13 2.21229 0.00000 0.00000 0.00000 0.00000 2.21229 A14 2.14414 -0.00000 0.00000 -0.00000 -0.00000 2.14413 A15 1.92572 -0.00000 0.00000 -0.00000 -0.00000 1.92572 A16 1.88882 0.00000 0.00000 0.00000 0.00000 1.88882 A17 1.90501 0.00000 0.00000 0.00000 0.00000 1.90501 A18 1.96050 0.00000 0.00000 0.00000 0.00000 1.96050 A19 1.87662 -0.00000 0.00000 -0.00000 -0.00000 1.87661 A20 1.90664 -0.00000 0.00000 -0.00000 -0.00000 1.90664 A21 1.97503 -0.00000 0.00000 0.00000 0.00000 1.97503 A22 2.00789 0.00000 0.00000 0.00000 0.00000 2.00789 A23 2.00664 0.00000 0.00000 0.00000 0.00000 2.00664 A24 2.11579 -0.00000 0.00000 -0.00000 -0.00000 2.11579 A25 2.11004 0.00000 0.00000 -0.00000 -0.00000 2.11004 A26 2.02853 -0.00000 0.00000 -0.00000 -0.00000 2.02853 A27 2.16576 0.00000 0.00000 -0.00000 -0.00000 2.16575 A28 1.94870 -0.00000 0.00000 -0.00000 -0.00000 1.94870 A29 2.07590 -0.00000 0.00000 -0.00000 -0.00000 2.07590 A30 2.09364 0.00000 0.00000 0.00000 0.00000 2.09364 A31 2.09915 0.00000 0.00000 0.00000 0.00000 2.09915 A32 2.08197 -0.00000 0.00000 -0.00000 -0.00000 2.08197 A33 2.10193 -0.00000 0.00000 -0.00000 -0.00000 2.10193 A34 2.10913 0.00000 0.00000 0.00000 0.00000 2.10913 A35 2.07591 -0.00000 0.00000 -0.00000 -0.00000 2.07591 A36 2.08196 -0.00000 0.00000 -0.00000 -0.00000 2.08196 A37 2.03346 -0.00000 0.00000 -0.00000 -0.00000 2.03346 A38 2.06421 -0.00000 0.00000 0.00000 0.00000 2.06421 A39 2.16991 0.00000 0.00000 0.00000 0.00000 2.16991 A40 2.13159 0.00000 0.00000 0.00000 0.00000 2.13159 A41 2.06231 -0.00000 0.00000 0.00000 0.00000 2.06231 A42 2.11704 -0.00000 0.00000 0.00000 0.00000 2.11704 A43 2.09820 0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00000 2.10200 A63 2.07341 -0.00000 0.00000 -0.00000 -0.00000 2.07341 A64 2.08894 -0.00000 0.00000 -0.00000 -0.00000 2.08894 A65 2.09960 0.00000 0.00000 0.00000 0.00000 2.09960 A66 2.09463 0.00000 0.00000 0.00000 0.00000 2.09463 A67 2.09625 0.00000 0.00000 0.00000 0.00000 2.09625 A68 2.09265 -0.00000 0.00000 -0.00000 -0.00000 2.09265 A69 2.09428 -0.00000 0.00000 0.00000 0.00000 2.09428 A70 2.08913 -0.00000 0.00000 -0.00000 -0.00000 2.08913 A71 2.09442 0.00000 0.00000 0.00000 0.00000 2.09442 A72 2.09963 0.00000 0.00000 0.00000 0.00000 2.09963 A73 2.10754 -0.00000 0.00000 -0.00000 -0.00000 2.10754 A74 2.07912 0.00000 0.00000 0.00000 0.00000 2.07912 A75 2.09653 -0.00000 0.00000 0.00000 0.00000 2.09653 A76 3.14130 0.00000 0.00000 -0.00000 -0.00000 3.14130 A77 3.14161 -0.00000 0.00000 -0.00000 -0.00000 3.14161 D1 0.00755 -0.00000 0.00000 -0.00000 -0.00000 0.00755 D2 3.13404 -0.00000 0.00000 -0.00001 -0.00001 3.13403 D3 -0.00857 0.00000 0.00000 0.00000 0.00000 -0.00857 D4 3.12222 0.00000 0.00000 0.00000 0.00000 3.12222 D5 -0.84980 0.00000 0.00000 -0.00000 -0.00000 -0.84981 D6 1.68635 -0.00000 0.00000 -0.00000 -0.00000 1.68635 D7 2.90930 -0.00000 0.00000 -0.00000 -0.00000 2.90929 D8 -0.00811 -0.00000 0.00000 -0.00000 -0.00000 -0.00811 D9 3.13417 -0.00000 0.00000 -0.00000 -0.00000 3.13417 D10 0.00724 0.00000 0.00000 0.00000 0.00000 0.00724 D11 -3.13090 -0.00000 0.00000 -0.00000 -0.00000 -3.13090 D12 -0.00063 0.00000 0.00000 0.00000 0.00000 -0.00063 D13 3.11945 0.00000 0.00000 0.00000 0.00000 3.11945 D14 0.00553 -0.00000 0.00000 -0.00000 -0.00000 0.00553 D15 -3.13674 -0.00000 0.00000 0.00000 0.00000 -3.13674 D16 -0.00442 -0.00000 0.00000 -0.00000 -0.00000 -0.00442 D17 3.13389 0.00000 0.00000 0.00000 0.00000 3.13389 D18 -3.12152 -0.00000 0.00000 -0.00000 -0.00000 -3.12153 D19 0.01678 0.00000 0.00000 -0.00000 -0.00000 0.01678 D20 -0.84185 0.00000 0.00000 0.00001 0.00001 -0.84184 D21 -2.99328 0.00000 0.00000 0.00001 0.00001 -2.99328 D22 1.21663 0.00000 0.00000 0.00001 0.00001 1.21664 D23 2.27306 0.00000 0.00000 0.00001 0.00001 2.27307 D24 0.12162 0.00000 0.00000 0.00001 0.00001 0.12163 D25 -1.95164 -0.00000 0.00000 0.00001 0.00001 -1.95163 D26 -0.00427 0.00000 0.00000 0.00000 0.00000 -0.00427 D27 -3.13172 0.00000 0.00000 0.00001 0.00001 -3.13171 D28 -0.00262 0.00000 0.00000 0.00000 0.00000 -0.00262 D29 -3.13488 -0.00000 0.00000 -0.00000 -0.00000 -3.13488 D30 1.17193 -0.00000 0.00000 0.00000 0.00000 1.17193 D31 -1.32245 -0.00000 0.00000 -0.00000 -0.00000 -1.32245 D32 -2.62784 0.00000 0.00000 0.00000 0.00000 -2.62784 D33 -3.00211 0.00000 0.00000 0.00000 0.00000 -3.00211 D34 0.78669 -0.00000 0.00000 -0.00000 -0.00000 0.78669 D35 -0.51870 0.00000 0.00000 0.00000 0.00000 -0.51870 D36 -0.90393 0.00000 0.00000 0.00000 0.00000 -0.90393 D37 2.88488 -0.00000 0.00000 -0.00000 -0.00000 2.88488 D38 1.57949 0.00000 0.00000 0.00000 0.00000 1.57949 D39 -0.03446 -0.00000 0.00000 0.00000 0.00000 -0.03446 D40 -2.58446 0.00000 0.00000 0.00001 0.00001 -2.58445 D41 2.44868 -0.00000 0.00000 0.00000 0.00000 2.44868 D42 -0.10132 0.00000 0.00000 0.00001 0.00001 -0.10131 D43 0.07857 0.00000 0.00000 0.00000 0.00000 0.07857 D44 2.67212 -0.00000 0.00000 -0.00000 -0.00000 2.67211 D45 -2.39380 0.00000 0.00000 0.00000 0.00000 -2.39380 D46 0.19974 -0.00000 0.00000 -0.00000 -0.00000 0.19974 D47 -2.89634 -0.00000 0.00000 0.00000 0.00000 -2.89633 D48 0.26215 -0.00000 0.00000 0.00000 0.00000 0.26215 D49 -0.27479 -0.00000 0.00000 -0.00000 -0.00000 -0.27479 D50 2.88369 -0.00000 0.00000 -0.00000 -0.00000 2.88369 D51 2.28130 0.00000 0.00000 0.00000 0.00000 2.28130 D52 -0.84340 0.00000 0.00000 0.00000 0.00000 -0.84340 D53 0.05889 -0.00000 0.00000 -0.00000 -0.00000 0.05889 D54 3.08813 -0.00000 0.00000 -0.00000 -0.00000 3.08812 D55 -2.51434 0.00000 0.00000 0.00000 0.00000 -2.51433 D56 0.51490 0.00000 0.00000 0.00000 0.00000 0.51490 D57 1.21945 0.00000 0.00000 -0.00000 -0.00000 1.21945 D58 -2.03451 0.00000 0.00000 -0.00000 -0.00000 -2.03451 D59 -0.22433 0.00000 0.00000 0.00000 0.00000 -0.22433 D60 -2.56577 0.00000 0.00000 0.00000 0.00000 -2.56577 D61 2.28270 0.00000 0.00000 0.00001 0.00001 2.28270 D62 -0.05874 0.00000 0.00000 0.00000 0.00000 -0.05874 D63 3.13203 -0.00000 0.00000 -0.00000 -0.00000 3.13203 D64 -0.20394 -0.00000 0.00000 -0.00000 -0.00000 -0.20394 D65 -0.02665 -0.00000 0.00000 -0.00000 -0.00000 -0.02665 D66 2.92057 -0.00000 0.00000 -0.00000 -0.00000 2.92057 D67 -2.83768 0.00000 0.00000 0.00000 0.00000 -2.83768 D68 0.48450 -0.00000 0.00000 0.00000 0.00000 0.48450 D69 0.49456 -0.00000 0.00000 0.00000 0.00000 0.49456 D70 -2.46645 -0.00000 0.00000 0.00000 0.00000 -2.46644 D71 -0.25982 -0.00000 0.00000 -0.00000 -0.00000 -0.25982 D72 2.68904 -0.00000 0.00000 -0.00000 -0.00000 2.68904 D73 2.77082 -0.00000 0.00000 -0.00000 -0.00000 2.77082 D74 -0.25482 -0.00000 0.00000 -0.00000 -0.00000 -0.25483 D75 -0.06913 -0.00000 0.00000 0.00002 0.00002 -0.06912 D76 3.05654 -0.00000 0.00000 0.00001 0.00001 3.05655 D77 1.26324 0.00000 0.00000 0.00002 0.00002 1.26326 D78 -1.89427 0.00000 0.00000 0.00001 0.00001 -1.89426 D79 -2.68466 0.00000 0.00000 0.00002 0.00002 -2.68464 D80 0.44101 0.00000 0.00000 0.00001 0.00001 0.44102 D81 0.00826 -0.00000 0.00000 -0.00000 -0.00000 0.00826 D82 3.13969 -0.00000 0.00000 0.00000 0.00000 3.13969 D83 -3.12139 -0.00000 0.00000 -0.00000 -0.00000 -3.12139 D84 0.01005 0.00000 0.00000 0.00000 0.00000 0.01005 D85 -2.95310 0.00000 0.00000 0.00001 0.00001 -2.95309 D86 0.18896 0.00000 0.00000 0.00001 0.00001 0.18896 D87 0.19907 -0.00000 0.00000 0.00000 0.00000 0.19908 D88 -2.94206 -0.00000 0.00000 0.00000 0.00000 -2.94205 D89 -3.13228 -0.00000 0.00000 -0.00000 -0.00000 -3.13229 D90 0.02182 0.00000 0.00000 0.00000 0.00000 0.02182 D91 0.00885 -0.00000 0.00000 -0.00000 -0.00000 0.00885 D92 -3.12023 0.00000 0.00000 0.00000 0.00000 -3.12023 D93 3.13425 -0.00000 0.00000 -0.00000 -0.00000 3.13425 D94 -0.00632 0.00000 0.00000 0.00000 0.00000 -0.00632 D95 -0.00689 -0.00000 0.00000 -0.00000 -0.00000 -0.00689 D96 3.13573 0.00000 0.00000 0.00000 0.00000 3.13573 D97 -0.00478 0.00000 0.00000 0.00000 0.00000 -0.00478 D98 -3.14010 0.00000 0.00000 0.00000 0.00000 -3.14010 D99 3.12450 0.00000 0.00000 0.00000 0.00000 3.12451 D100 -0.01082 -0.00000 0.00000 -0.00000 -0.00000 -0.01082 D101 -0.00135 -0.00000 0.00000 -0.00000 -0.00000 -0.00135 D102 -3.13954 -0.00000 0.00000 -0.00000 -0.00000 -3.13954 D103 3.13399 -0.00000 0.00000 -0.00000 -0.00000 3.13399 D104 -0.00420 -0.00000 0.00000 -0.00000 -0.00000 -0.00420 D105 0.00328 -0.00000 0.00000 -0.00000 -0.00000 0.00328 D106 -3.14003 -0.00000 0.00000 -0.00000 -0.00000 -3.14003 D107 3.14146 -0.00000 0.00000 -0.00000 -0.00000 3.14146 D108 -0.00185 -0.00000 0.00000 -0.00000 -0.00000 -0.00185 D109 0.00090 0.00000 0.00000 0.00000 0.00000 0.00090 D110 3.14146 -0.00000 0.00000 -0.00000 -0.00000 3.14146 D111 -3.13897 0.00000 0.00000 0.00000 0.00000 -3.13897 D112 0.00159 -0.00000 0.00000 -0.00000 -0.00000 0.00159 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 0.000015 0.000004 NO Predicted change in Energy=-1.236411D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.698651 5.255606 7.297036 2 9 0 -1.098346 8.020898 3.889260 3 9 0 3.916408 9.708276 4.006349 4 8 0 3.114781 5.639113 4.848438 5 1 0 3.293419 5.419487 3.912396 6 7 0 5.245556 7.458525 0.932346 7 7 0 4.379164 6.033996 2.446606 8 7 0 4.970318 7.082076 3.068851 9 7 0 2.057550 7.509879 8.469820 10 7 0 -0.507730 9.397700 15.390468 11 6 0 4.568122 6.309399 1.168443 12 6 0 5.475823 7.918186 2.150791 13 6 0 4.955346 7.170351 4.518984 14 6 0 3.553390 6.928328 5.047692 15 6 0 2.441485 8.032684 4.942337 16 6 0 1.081359 7.560703 4.600107 17 6 0 0.136006 8.437701 4.212843 18 6 0 0.376391 9.857418 4.376398 19 6 0 1.664972 10.258645 4.339114 20 6 0 2.680469 9.398551 4.454192 21 6 0 3.101089 7.551023 6.299584 22 6 0 2.320471 6.882255 7.360416 23 6 0 1.044230 5.475806 8.866496 24 6 0 1.333879 6.725481 9.339875 25 6 0 0.939465 7.282817 10.648342 26 6 0 0.403406 6.470791 11.655544 27 6 0 0.027349 7.009763 12.875256 28 6 0 0.189736 8.380489 13.107032 29 6 0 0.730841 9.201251 12.111643 30 6 0 1.101356 8.651355 10.894480 31 6 0 -0.195991 8.943287 14.369957 32 1 0 4.204407 5.657422 0.387753 33 1 0 5.989652 8.831472 2.410300 34 1 0 0.851254 6.506423 4.679751 35 1 0 -0.454218 10.488479 4.687186 36 1 0 3.741230 8.326377 6.707727 37 1 0 0.481651 4.685464 9.341290 38 1 0 0.286190 5.404476 11.497239 39 1 0 -0.385500 6.374018 13.650087 40 1 0 0.857206 10.262463 12.293511 41 1 0 1.520939 9.280580 10.118816 42 1 0 5.341392 8.145032 4.803987 43 1 0 5.601833 6.391949 4.932258 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.204130 0.000000 3 F 5.964339 5.292326 0.000000 4 O 2.854494 4.933899 4.231998 0.000000 5 H 3.745121 5.104456 4.334818 0.977917 0.000000 6 N 7.612008 7.021731 4.034539 4.815210 4.104779 7 N 5.596223 6.002679 4.018367 2.742881 1.924838 8 N 5.649544 6.195413 2.981032 2.948235 2.507541 9 N 2.566316 5.585906 5.311391 4.210927 5.164032 10 N 9.355678 11.598370 12.217513 11.763671 12.728749 11 C 6.848650 6.514671 4.475579 4.012961 3.153742 12 C 6.916661 6.800921 3.013186 4.248058 3.756279 13 C 4.689338 6.145500 2.789847 2.416797 2.489071 14 C 3.361191 4.916739 2.990700 1.376283 1.906065 15 C 3.715989 3.693171 2.420554 2.488237 2.935194 16 C 3.601104 2.338417 3.605845 2.808734 3.154515 17 C 4.698919 1.342407 3.993549 4.136324 4.378258 18 C 5.608491 2.405194 3.562429 5.051307 5.331002 19 C 5.812129 3.584105 2.341495 4.868412 5.123610 20 C 5.119543 4.061591 1.350569 3.804921 4.062289 21 C 2.868917 4.864740 3.252293 2.400294 3.206104 22 C 1.742602 5.003372 4.667245 2.913136 3.869775 23 C 1.714631 5.986735 7.055794 4.523123 5.441060 24 C 2.542986 6.107620 6.634231 4.952253 5.916329 25 C 3.989636 7.098072 7.672100 6.408795 7.374691 26 C 4.706477 8.060599 9.018463 7.374275 8.331492 27 C 6.081682 9.112503 10.053073 8.708658 9.671042 28 C 6.767405 9.314278 9.923383 9.180164 10.146020 29 C 6.299619 8.505688 8.723571 8.433631 9.385957 30 C 4.982918 7.369482 7.515846 7.048553 7.999975 31 C 8.198467 10.559832 11.175930 10.608397 11.573838 32 H 7.360602 6.779805 5.439356 4.591877 3.648235 33 H 7.421570 7.285881 2.759437 4.939692 4.600826 34 H 3.022054 2.592190 4.483358 2.429864 2.781085 35 H 6.231302 2.672179 4.491617 6.023297 6.351359 36 H 3.734843 5.608794 3.039370 3.327278 4.057637 37 H 2.446451 6.583778 8.092452 5.294198 6.157736 38 H 4.433837 8.163574 9.370945 7.229283 8.159258 39 H 6.779070 9.924420 11.073634 9.500583 10.453143 40 H 7.123300 8.915168 8.851152 9.049923 9.981615 41 H 4.918784 6.874214 6.579016 6.601325 7.521261 42 H 5.275760 6.505564 2.260649 3.352522 3.523879 43 H 4.703008 6.973788 3.833535 2.599849 2.704547 6 7 8 9 10 6 N 0.000000 7 N 2.252311 0.000000 8 N 2.186807 1.354668 0.000000 9 N 8.184103 6.621724 6.151235 0.000000 10 N 15.681135 14.238673 13.681863 7.618392 0.000000 11 C 1.354677 1.321081 2.090537 7.813721 15.413238 12 C 1.322467 2.200077 1.340690 7.195932 14.604141 13 C 3.609880 2.432702 1.452894 4.911375 12.369133 14 C 4.481140 2.871826 2.438675 3.779775 11.382597 15 C 4.926713 3.738720 3.287643 3.586624 10.941873 16 C 5.550086 4.224207 4.206879 3.991267 11.060365 17 C 6.150443 5.186693 5.149467 4.761832 11.237229 18 C 6.428449 5.862154 5.524162 5.009325 11.059058 19 C 5.680433 5.366199 4.757044 4.977205 11.295765 20 C 4.769357 4.270386 3.539580 4.481114 11.391521 21 C 5.780531 4.333623 3.761856 2.408442 9.953792 22 C 7.085781 5.394746 5.047687 1.301468 8.877383 23 C 9.194186 7.255918 7.183798 2.306864 7.768658 24 C 9.301887 7.567633 7.257864 1.376944 6.866000 25 C 10.628917 8.981067 8.587011 2.459193 5.390257 26 C 11.807160 10.040019 9.744827 3.736942 4.831835 27 C 13.040866 11.342273 10.981974 4.876444 3.509251 28 C 13.214928 11.691964 11.193968 5.074488 2.595238 29 C 12.181807 10.805309 10.209610 4.228920 3.510463 30 C 10.855475 9.431922 8.869721 2.845390 4.833229 31 C 14.573412 13.098180 12.564627 6.476475 1.159791 32 H 2.150476 2.100291 3.131221 8.565068 16.164015 33 H 2.150119 3.228136 2.129112 7.343420 14.526574 34 H 5.853156 4.201937 4.460164 4.102036 11.177020 35 H 7.467722 6.944365 6.606677 5.430411 10.758853 36 H 6.030853 4.880484 4.037370 2.570296 9.725811 37 H 10.054601 8.034041 8.076841 3.349663 7.731533 38 H 11.850375 9.953024 9.787396 4.090929 5.633239 39 H 13.950838 12.179312 11.880601 5.838993 3.490920 40 H 12.497829 11.280322 10.588998 4.861908 3.493138 41 H 10.078883 8.807529 8.150683 2.478411 5.649738 42 H 3.933202 3.307507 2.068397 4.962395 12.159564 43 H 4.154974 2.793119 2.085035 5.130893 12.479402 11 12 13 14 15 11 C 0.000000 12 C 2.092158 0.000000 13 C 3.480992 2.537418 0.000000 14 C 4.057257 3.614914 1.517758 0.000000 15 C 4.662036 4.124687 2.691160 1.570679 0.000000 16 C 5.049713 5.043635 3.894449 2.590592 1.479807 17 C 5.782880 5.747660 4.992588 3.828014 2.451823 18 C 6.360034 5.892212 5.311072 4.373045 2.813282 19 C 5.837635 4.978864 4.516245 3.893484 2.433466 20 C 4.888992 3.912945 3.184986 2.686305 1.470031 21 C 5.479273 4.794440 2.598791 1.469543 1.584043 22 C 6.612158 6.178154 3.885782 2.621240 2.680529 23 C 8.507216 8.408623 6.088446 4.794681 4.887634 24 C 8.798054 8.382194 6.045984 4.836342 4.719524 25 C 10.197215 9.653529 7.328641 6.190763 5.947845 26 C 11.284955 10.870359 8.493529 7.334538 7.187519 27 C 12.576113 12.063385 9.702486 8.585473 8.354976 28 C 12.883695 12.173564 9.895961 8.853016 8.476650 29 C 11.951618 11.107640 8.922974 7.939292 7.462627 30 C 10.587682 9.804366 7.595627 6.570100 6.132430 31 C 14.279850 13.510304 11.257053 10.248050 9.831861 32 H 1.080203 3.136216 4.463175 4.873813 5.430837 33 H 3.150208 1.079563 2.876744 4.063640 4.431564 34 H 5.116954 5.456679 4.160555 2.759515 2.219742 35 H 7.420928 6.942989 6.348358 5.372668 3.805408 36 H 5.952783 4.892964 2.757004 2.178426 2.211831 37 H 9.280724 9.332498 7.031589 5.735939 5.864777 38 H 11.217747 10.982127 8.579940 7.388732 7.383733 39 H 13.428850 12.998976 10.608291 9.477516 9.304189 40 H 12.375975 11.388679 9.316607 8.419486 7.843571 41 H 9.910723 8.999258 6.899734 5.948129 5.403756 42 H 4.145441 2.666267 1.086398 2.176399 2.905378 43 H 3.904059 3.175190 1.093001 2.120648 3.560887 16 17 18 19 20 16 C 0.000000 17 C 1.346399 0.000000 18 C 2.412866 1.449182 0.000000 19 C 2.772655 2.381075 1.350117 0.000000 20 C 2.440518 2.730526 2.350615 1.335755 0.000000 21 C 2.639626 3.732613 4.054883 3.638281 2.644948 22 C 3.100806 4.135035 4.640625 4.577986 3.861020 23 C 4.748710 5.590544 6.309161 6.614988 6.126470 24 C 4.819415 5.536520 5.946588 6.131923 5.729616 25 C 6.056278 6.587485 6.803154 7.013436 6.773103 26 C 7.171243 7.702860 8.028446 8.334839 8.100387 27 C 8.360178 8.779990 8.970037 9.279158 9.146567 28 C 8.592719 8.894536 8.856643 9.087364 9.061559 29 C 7.696586 7.957881 7.771113 7.899550 7.904210 30 C 6.388196 6.754393 6.668249 6.773025 6.673021 31 C 9.949529 10.175107 10.051591 10.286456 10.334587 32 H 5.578515 6.238041 6.942835 6.575198 5.731872 33 H 5.522811 6.137539 6.035462 4.945705 3.930618 34 H 1.082034 2.111733 3.398041 3.854522 3.429476 35 H 3.307182 2.186105 1.088457 2.159849 3.326935 36 H 3.478970 4.385713 4.370506 3.695245 2.711676 37 H 5.577227 6.363939 7.170100 7.581712 7.136646 38 H 7.269941 7.892112 8.399000 8.758011 8.443324 39 H 9.244568 9.674314 9.935586 10.295096 10.154430 40 H 8.157096 8.315472 7.942035 7.995307 8.094785 41 H 5.797185 6.124459 5.883714 5.863643 5.783285 42 H 4.304752 5.247013 5.269377 4.266090 2.962123 43 H 4.680919 5.880300 6.294736 5.549958 4.219309 21 22 23 24 25 21 C 0.000000 22 C 1.477153 0.000000 23 C 3.889246 2.423875 0.000000 24 C 3.612190 2.217250 1.367359 0.000000 25 C 4.863770 3.588605 2.539929 1.475897 0.000000 26 C 6.093497 4.721501 3.029759 2.508580 1.400429 27 C 7.278757 5.973955 4.411035 3.779783 2.421912 28 C 7.450191 6.309385 5.210517 4.270783 2.795020 29 C 6.490097 5.520763 4.950568 3.765075 2.421810 30 C 5.130568 4.135887 3.768301 2.485931 1.399889 31 C 8.828367 7.727490 6.621907 5.706215 4.230466 32 H 6.304980 7.325807 9.050347 9.461562 10.889511 33 H 5.010975 6.462660 8.797736 8.609902 9.786116 34 H 2.962567 3.079904 4.316045 4.690167 6.019522 35 H 4.885558 5.277301 6.696183 6.245395 6.910428 36 H 1.085143 2.128391 4.478822 3.909784 4.946449 37 H 4.932024 3.482960 1.080076 2.210874 2.943505 38 H 6.288635 4.841016 2.738708 2.738052 2.162303 39 H 8.220191 6.865898 5.072835 4.653786 3.404691 40 H 6.950833 6.156491 5.889948 4.632648 3.404650 41 H 4.480488 3.741655 4.033839 2.677736 2.146991 42 H 2.758371 4.154022 6.488016 6.216877 7.367283 43 H 3.076810 4.111410 6.090099 6.144409 7.430003 26 27 28 29 30 26 C 0.000000 27 C 1.385499 0.000000 28 C 2.408199 1.399635 0.000000 29 C 2.787589 2.425000 1.399015 0.000000 30 C 2.412719 2.787793 2.408279 1.386057 0.000000 31 C 3.720289 2.454083 1.435446 2.454699 3.721193 32 H 11.919408 13.236857 13.612962 12.730827 11.357106 33 H 11.056830 12.181255 12.176308 11.041190 9.793323 34 H 6.990245 8.252180 8.658452 7.906302 6.579220 35 H 8.089213 8.909426 8.703569 7.627836 6.657728 36 H 6.250213 7.318798 7.318958 6.247412 4.960186 37 H 2.923917 4.254137 5.283866 5.303705 4.304036 38 H 1.084356 2.131403 3.384877 3.871783 3.401476 39 H 2.147077 1.083965 2.156788 3.406798 3.871741 40 H 3.871655 3.406926 2.156191 1.084074 2.147689 41 H 3.391951 3.871096 3.392890 2.145206 1.083341 42 H 8.609914 9.730019 9.774229 8.704861 7.438304 43 H 8.498967 9.723569 10.003601 9.119337 7.804313 31 32 33 34 35 31 C 0.000000 32 H 15.022065 0.000000 33 H 13.465068 4.165620 0.000000 34 H 10.046647 5.512321 6.079423 0.000000 35 H 9.808688 7.970384 7.032307 4.190594 0.000000 36 H 8.636670 6.876039 4.876310 3.972012 5.134107 37 H 6.623878 9.745226 9.775790 5.018211 7.497434 38 H 4.583470 11.782914 11.262603 6.929049 8.530657 39 H 2.674934 14.052411 13.153496 9.056159 9.862409 40 H 2.676019 13.196864 11.227982 8.489830 7.721858 41 H 4.597153 10.724824 8.921452 6.142300 5.904479 42 H 11.081859 5.194618 2.573165 4.781402 6.252558 43 H 11.366366 4.810909 3.530148 4.758662 7.315557 36 37 38 39 40 36 H 0.000000 37 H 5.551285 0.000000 38 H 6.588948 2.281074 0.000000 39 H 8.308910 4.708386 2.454778 0.000000 40 H 6.577766 6.321358 4.955820 4.301700 0.000000 41 H 4.180397 4.774909 4.295211 4.955047 2.476678 42 H 2.493517 7.494852 8.824133 10.685844 8.982449 43 H 3.218097 6.969069 8.504713 10.575871 9.574989 41 42 43 41 H 0.000000 42 H 6.643247 0.000000 43 H 7.204046 1.776960 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3249918 0.0642613 0.0618947 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.0085403428 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2862.9744192663 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ 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-94797.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= 36561243. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 241. Iteration 1 A*A^-1 deviation from orthogonality is 1.91D-15 for 2420 2043. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 241. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 1957 1833. Error on total polarization charges = 0.00838 SCF Done: E(RwB97XD) = -1754.31092692 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 0.000001397 -0.000000348 0.000000095 2 9 -0.000000072 -0.000002374 -0.000000130 3 9 -0.000001159 0.000001159 -0.000000148 4 8 0.000001610 0.000000721 -0.000000061 5 1 0.000001581 0.000000714 0.000000366 6 7 0.000000483 0.000002105 0.000000067 7 7 0.000001257 0.000001218 0.000000264 8 7 0.000000619 0.000001720 0.000000037 9 7 0.000000145 0.000000123 0.000000064 10 7 -0.000001659 -0.000001267 0.000000040 11 6 0.000001203 0.000001359 0.000000384 12 6 -0.000000270 0.000002087 -0.000000191 13 6 0.000000556 0.000001884 0.000000044 14 6 0.000000443 0.000000248 0.000000305 15 6 -0.000000112 0.000000236 0.000000119 16 6 0.000000145 -0.000000793 -0.000000094 17 6 -0.000000604 -0.000001840 -0.000000200 18 6 -0.000001575 -0.000001060 -0.000000216 19 6 -0.000001780 -0.000000372 -0.000000176 20 6 -0.000001359 -0.000000159 0.000000190 21 6 0.000000024 0.000000963 -0.000000547 22 6 0.000000528 0.000000058 0.000000230 23 6 0.000001358 -0.000000799 -0.000000017 24 6 0.000000504 -0.000000487 0.000000036 25 6 0.000000022 -0.000000689 -0.000000116 26 6 0.000000499 -0.000001120 0.000000053 27 6 0.000000026 -0.000001140 0.000000064 28 6 -0.000000853 -0.000000881 0.000000075 29 6 -0.000001279 -0.000000657 -0.000000047 30 6 -0.000000874 -0.000000363 -0.000000009 31 6 -0.000001108 -0.000001600 -0.000000814 32 1 0.000001645 0.000001052 0.000000295 33 1 -0.000000697 0.000002335 0.000000162 34 1 0.000000887 -0.000000991 0.000000028 35 1 -0.000001919 -0.000002095 -0.000000280 36 1 -0.000000541 0.000000976 0.000000142 37 1 0.000001927 -0.000000964 0.000000056 38 1 0.000001259 -0.000000969 0.000000040 39 1 0.000000551 -0.000001384 -0.000000154 40 1 -0.000002021 -0.000000705 -0.000000218 41 1 -0.000001284 -0.000000302 -0.000000069 42 1 -0.000000329 0.000002021 0.000000109 43 1 0.000000823 0.000002377 0.000000224 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002377 RMS 0.000000972 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000458 RMS 0.000000132 Search for a local minimum. Step number 26 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 26 DE= 2.59D-11 DEPred=-1.24D-11 R=-2.10D+00 Trust test=-2.10D+00 RLast= 4.85D-05 DXMaxT set to 9.01D-02 ITU= -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 ITU= 1 1 1 -1 1 0 Eigenvalues --- 0.00092 0.00195 0.00460 0.00940 0.01131 Eigenvalues --- 0.01263 0.01471 0.01541 0.01633 0.01792 Eigenvalues --- 0.01850 0.01890 0.01924 0.02038 0.02096 Eigenvalues --- 0.02101 0.02151 0.02159 0.02187 0.02194 Eigenvalues --- 0.02211 0.02214 0.02218 0.02232 0.02375 Eigenvalues --- 0.02413 0.02434 0.02494 0.02523 0.02620 Eigenvalues --- 0.02801 0.03215 0.04910 0.04948 0.05201 Eigenvalues --- 0.05597 0.05920 0.06508 0.06691 0.06921 Eigenvalues --- 0.07930 0.08301 0.09288 0.10168 0.12068 Eigenvalues --- 0.12961 0.15497 0.15855 0.15955 0.15972 Eigenvalues --- 0.16000 0.16001 0.16006 0.16081 0.16397 Eigenvalues --- 0.16766 0.17709 0.18194 0.20295 0.20685 Eigenvalues --- 0.22008 0.22680 0.22845 0.22965 0.23719 Eigenvalues --- 0.23917 0.24144 0.24514 0.24695 0.24911 Eigenvalues --- 0.24994 0.25051 0.25476 0.25910 0.27614 Eigenvalues --- 0.29064 0.30197 0.30428 0.31245 0.32436 Eigenvalues --- 0.33237 0.33535 0.34522 0.34751 0.34997 Eigenvalues --- 0.35076 0.35189 0.35250 0.35338 0.35402 Eigenvalues --- 0.35426 0.35482 0.35596 0.35749 0.35874 Eigenvalues --- 0.35981 0.36007 0.38098 0.40420 0.41329 Eigenvalues --- 0.42152 0.42580 0.43845 0.45839 0.46561 Eigenvalues --- 0.46818 0.47828 0.48174 0.49001 0.50123 Eigenvalues --- 0.50377 0.51229 0.52064 0.52622 0.53751 Eigenvalues --- 0.54798 0.56291 0.56926 0.58016 0.60506 Eigenvalues --- 0.64355 0.72866 1.29234 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 26 25 24 23 22 21 20 19 18 17 RFO step: Lambda=-3.26102530D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.19134 0.80866 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001176 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29304 0.00000 0.00000 0.00000 0.00000 3.29304 R2 3.24018 0.00000 -0.00000 -0.00000 -0.00000 3.24018 R3 2.53678 -0.00000 0.00000 -0.00000 -0.00000 2.53678 R4 2.55221 0.00000 0.00000 0.00000 0.00000 2.55221 R5 1.84800 -0.00000 0.00000 -0.00000 -0.00000 1.84800 R6 2.60080 -0.00000 0.00000 -0.00000 -0.00000 2.60080 R7 2.55997 0.00000 0.00000 0.00000 0.00000 2.55997 R8 2.49910 -0.00000 0.00000 -0.00000 -0.00000 2.49910 R9 2.55995 -0.00000 -0.00000 0.00000 0.00000 2.55995 R10 2.49648 -0.00000 0.00000 -0.00000 -0.00000 2.49648 R11 2.53354 0.00000 -0.00000 0.00000 0.00000 2.53354 R12 2.74557 0.00000 -0.00000 0.00000 0.00000 2.74557 R13 2.45942 0.00000 0.00000 -0.00000 0.00000 2.45942 R14 2.60205 -0.00000 -0.00000 0.00000 0.00000 2.60205 R15 2.19169 0.00000 -0.00000 0.00000 0.00000 2.19169 R16 2.04129 -0.00000 0.00000 -0.00000 -0.00000 2.04129 R17 2.04008 -0.00000 0.00000 -0.00000 -0.00000 2.04008 R18 2.86815 0.00000 -0.00000 0.00000 0.00000 2.86815 R19 2.05300 -0.00000 0.00000 -0.00000 -0.00000 2.05300 R20 2.06547 -0.00000 0.00000 -0.00000 -0.00000 2.06547 R21 2.96815 0.00000 -0.00000 0.00000 0.00000 2.96815 R22 2.77703 -0.00000 0.00000 -0.00000 -0.00000 2.77703 R23 2.79643 -0.00000 -0.00000 0.00000 0.00000 2.79643 R24 2.77796 -0.00000 -0.00000 0.00000 -0.00000 2.77796 R25 2.99341 -0.00000 0.00000 -0.00000 -0.00000 2.99341 R26 2.54433 -0.00000 0.00000 -0.00000 -0.00000 2.54433 R27 2.04475 -0.00000 0.00000 -0.00000 -0.00000 2.04475 R28 2.73856 0.00000 -0.00000 0.00000 0.00000 2.73856 R29 2.55135 0.00000 0.00000 -0.00000 -0.00000 2.55135 R30 2.05689 -0.00000 0.00000 -0.00000 -0.00000 2.05689 R31 2.52421 0.00000 0.00000 -0.00000 -0.00000 2.52421 R32 2.79141 0.00000 -0.00000 0.00000 0.00000 2.79141 R33 2.05062 -0.00000 0.00000 -0.00000 -0.00000 2.05062 R34 2.58393 0.00000 0.00000 -0.00000 0.00000 2.58393 R35 2.04105 -0.00000 0.00000 -0.00000 -0.00000 2.04105 R36 2.78904 0.00000 -0.00000 0.00000 0.00000 2.78904 R37 2.64643 0.00000 -0.00000 0.00000 0.00000 2.64643 R38 2.64541 0.00000 -0.00000 0.00000 0.00000 2.64541 R39 2.61821 -0.00000 0.00000 -0.00000 -0.00000 2.61821 R40 2.04914 -0.00000 0.00000 -0.00000 -0.00000 2.04914 R41 2.64493 -0.00000 -0.00000 0.00000 0.00000 2.64493 R42 2.04840 -0.00000 0.00000 -0.00000 -0.00000 2.04840 R43 2.64376 -0.00000 -0.00000 0.00000 0.00000 2.64376 R44 2.71260 -0.00000 0.00000 -0.00000 -0.00000 2.71260 R45 2.61927 -0.00000 0.00000 -0.00000 -0.00000 2.61927 R46 2.04860 -0.00000 0.00000 -0.00000 -0.00000 2.04860 R47 2.04722 -0.00000 0.00000 -0.00000 -0.00000 2.04722 A1 1.55382 -0.00000 -0.00000 0.00000 0.00000 1.55382 A2 1.86580 -0.00000 0.00000 -0.00000 0.00000 1.86580 A3 1.79398 -0.00000 -0.00000 0.00000 0.00000 1.79398 A4 1.79334 -0.00000 -0.00000 0.00000 0.00000 1.79334 A5 1.90975 0.00000 -0.00000 -0.00000 -0.00000 1.90975 A6 2.09552 -0.00000 -0.00000 -0.00000 -0.00000 2.09552 A7 2.27767 0.00000 0.00000 0.00000 0.00000 2.27767 A8 1.94989 0.00000 0.00000 -0.00000 -0.00000 1.94989 A9 2.00092 0.00000 0.00000 -0.00000 0.00000 2.00092 A10 2.15845 -0.00000 -0.00000 0.00000 0.00000 2.15845 A11 2.12382 -0.00000 0.00000 -0.00000 -0.00000 2.12382 A12 1.92676 0.00000 0.00000 -0.00000 0.00000 1.92676 A13 2.21229 0.00000 -0.00000 0.00000 0.00000 2.21229 A14 2.14413 -0.00000 0.00000 -0.00000 -0.00000 2.14413 A15 1.92572 0.00000 0.00000 -0.00000 -0.00000 1.92572 A16 1.88882 0.00000 -0.00000 0.00000 0.00000 1.88882 A17 1.90501 -0.00000 -0.00000 0.00000 0.00000 1.90501 A18 1.96050 -0.00000 -0.00000 0.00000 0.00000 1.96050 A19 1.87661 0.00000 0.00000 -0.00000 -0.00000 1.87661 A20 1.90664 -0.00000 0.00000 -0.00000 -0.00000 1.90664 A21 1.97503 0.00000 -0.00000 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3.14130 A77 3.14161 0.00000 0.00000 -0.00000 -0.00000 3.14161 D1 0.00755 0.00000 0.00000 -0.00000 0.00000 0.00755 D2 3.13403 0.00000 0.00001 -0.00000 0.00000 3.13403 D3 -0.00857 -0.00000 -0.00000 0.00000 -0.00000 -0.00857 D4 3.12222 -0.00000 -0.00000 0.00000 0.00000 3.12222 D5 -0.84981 0.00000 0.00000 -0.00000 0.00000 -0.84981 D6 1.68635 -0.00000 0.00000 -0.00000 0.00000 1.68635 D7 2.90929 -0.00000 0.00000 -0.00000 0.00000 2.90930 D8 -0.00811 0.00000 0.00000 -0.00000 -0.00000 -0.00811 D9 3.13417 0.00000 0.00000 -0.00000 -0.00000 3.13417 D10 0.00724 0.00000 -0.00000 0.00000 0.00000 0.00724 D11 -3.13090 -0.00000 0.00000 -0.00000 -0.00000 -3.13090 D12 -0.00063 0.00000 -0.00000 0.00000 0.00000 -0.00063 D13 3.11945 0.00000 -0.00000 0.00000 -0.00000 3.11945 D14 0.00553 -0.00000 0.00000 -0.00000 -0.00000 0.00553 D15 -3.13674 -0.00000 -0.00000 0.00000 -0.00000 -3.13674 D16 -0.00442 -0.00000 0.00000 -0.00000 -0.00000 -0.00442 D17 3.13389 -0.00000 -0.00000 0.00000 0.00000 3.13389 D18 -3.12153 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0.02182 -0.00000 -0.00000 0.00000 -0.00000 0.02182 D91 0.00885 0.00000 0.00000 -0.00000 -0.00000 0.00885 D92 -3.12023 -0.00000 -0.00000 -0.00000 -0.00000 -3.12023 D93 3.13425 0.00000 0.00000 -0.00000 0.00000 3.13425 D94 -0.00632 -0.00000 -0.00000 0.00000 0.00000 -0.00632 D95 -0.00689 0.00000 0.00000 -0.00000 0.00000 -0.00689 D96 3.13573 -0.00000 -0.00000 0.00000 0.00000 3.13573 D97 -0.00478 -0.00000 -0.00000 0.00000 -0.00000 -0.00478 D98 -3.14010 -0.00000 -0.00000 0.00000 -0.00000 -3.14010 D99 3.12451 -0.00000 -0.00000 0.00000 0.00000 3.12451 D100 -0.01082 0.00000 0.00000 -0.00000 0.00000 -0.01082 D101 -0.00135 0.00000 0.00000 -0.00000 0.00000 -0.00135 D102 -3.13954 0.00000 0.00000 -0.00000 0.00000 -3.13954 D103 3.13399 0.00000 0.00000 0.00000 0.00000 3.13399 D104 -0.00420 0.00000 0.00000 -0.00000 0.00000 -0.00420 D105 0.00328 0.00000 0.00000 -0.00000 0.00000 0.00328 D106 -3.14003 0.00000 0.00000 -0.00000 0.00000 -3.14003 D107 3.14146 0.00000 0.00000 0.00000 0.00000 3.14146 D108 -0.00185 0.00000 0.00000 0.00000 0.00000 -0.00185 D109 0.00090 -0.00000 -0.00000 0.00000 -0.00000 0.00090 D110 3.14146 0.00000 0.00000 -0.00000 -0.00000 3.14146 D111 -3.13897 -0.00000 -0.00000 0.00000 -0.00000 -3.13897 D112 0.00159 0.00000 0.00000 -0.00000 -0.00000 0.00159 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=-2.821201D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.698636 5.255613 7.297031 2 9 0 -1.098346 8.020885 3.889242 3 9 0 3.916402 9.708279 4.006348 4 8 0 3.114784 5.639115 4.848441 5 1 0 3.293427 5.419487 3.912400 6 7 0 5.245559 7.458526 0.932350 7 7 0 4.379175 6.033993 2.446612 8 7 0 4.970321 7.082079 3.068856 9 7 0 2.057548 7.509881 8.469821 10 7 0 -0.507712 9.397695 15.390479 11 6 0 4.568132 6.309396 1.168448 12 6 0 5.475821 7.918191 2.150794 13 6 0 4.955346 7.170357 4.518988 14 6 0 3.553389 6.928331 5.047694 15 6 0 2.441481 8.032683 4.942333 16 6 0 1.081358 7.560698 4.600098 17 6 0 0.136004 8.437693 4.212829 18 6 0 0.376383 9.857410 4.376384 19 6 0 1.664964 10.258642 4.339105 20 6 0 2.680463 9.398550 4.454187 21 6 0 3.101083 7.551027 6.299583 22 6 0 2.320464 6.882259 7.360414 23 6 0 1.044217 5.475812 8.866492 24 6 0 1.333874 6.725484 9.339874 25 6 0 0.939464 7.282818 10.648344 26 6 0 0.403396 6.470793 11.655542 27 6 0 0.027343 7.009764 12.875256 28 6 0 0.189745 8.380487 13.107038 29 6 0 0.730861 9.201247 12.111653 30 6 0 1.101371 8.651353 10.894488 31 6 0 -0.195977 8.943283 14.369965 32 1 0 4.204422 5.657415 0.387760 33 1 0 5.989644 8.831481 2.410303 34 1 0 0.851256 6.506418 4.679743 35 1 0 -0.454229 10.488469 4.687168 36 1 0 3.741221 8.326383 6.707726 37 1 0 0.481635 4.685471 9.341284 38 1 0 0.286167 5.404480 11.497230 39 1 0 -0.385514 6.374019 13.650083 40 1 0 0.857238 10.262457 12.293527 41 1 0 1.520961 9.280577 10.118828 42 1 0 5.341389 8.145039 4.803991 43 1 0 5.601834 6.391957 4.932265 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.204119 0.000000 3 F 5.964337 5.292325 0.000000 4 O 2.854495 4.933898 4.231998 0.000000 5 H 3.745122 5.104456 4.334819 0.977917 0.000000 6 N 7.612007 7.021722 4.034539 4.815208 4.104777 7 N 5.596224 6.002679 4.018371 2.742881 1.924838 8 N 5.649546 6.195410 2.981033 2.948235 2.507540 9 N 2.566316 5.585919 5.311392 4.210927 5.164032 10 N 9.355677 11.598400 12.217515 11.763671 12.728750 11 C 6.848649 6.514667 4.475582 4.012959 3.153741 12 C 6.916661 6.800913 3.013184 4.248056 3.756277 13 C 4.689342 6.145499 2.789848 2.416797 2.489070 14 C 3.361192 4.916739 2.990701 1.376283 1.906064 15 C 3.715984 3.693171 2.420554 2.488237 2.935195 16 C 3.601096 2.338417 3.605845 2.808733 3.154515 17 C 4.698909 1.342407 3.993549 4.136324 4.378258 18 C 5.608481 2.405194 3.562429 5.051306 5.331002 19 C 5.812121 3.584105 2.341495 4.868412 5.123611 20 C 5.119538 4.061591 1.350569 3.804921 4.062290 21 C 2.868917 4.864741 3.252292 2.400294 3.206104 22 C 1.742603 5.003375 4.667244 2.913136 3.869775 23 C 1.714631 5.986734 7.055793 4.523124 5.441061 24 C 2.542986 6.107629 6.634231 4.952253 5.916329 25 C 3.989636 7.098089 7.672101 6.408795 7.374692 26 C 4.706477 8.060609 9.018464 7.374275 8.331492 27 C 6.081682 9.112518 10.053074 8.708658 9.671043 28 C 6.767405 9.314304 9.923385 9.180164 10.146020 29 C 6.299619 8.505721 8.723574 8.433631 9.385958 30 C 4.982918 7.369512 7.515848 7.048553 7.999976 31 C 8.198467 10.559860 11.175932 10.608397 11.573839 32 H 7.360600 6.779802 5.439359 4.591875 3.648233 33 H 7.421569 7.285872 2.759432 4.939690 4.600824 34 H 3.022046 2.592190 4.483357 2.429862 2.781084 35 H 6.231291 2.672179 4.491618 6.023296 6.351359 36 H 3.734844 5.608795 3.039370 3.327278 4.057637 37 H 2.446451 6.583774 8.092451 5.294199 6.157738 38 H 4.433836 8.163573 9.370945 7.229283 8.159258 39 H 6.779069 9.924429 11.073635 9.500583 10.453143 40 H 7.123300 8.915209 8.851155 9.049923 9.981616 41 H 4.918784 6.874251 6.579018 6.601325 7.521263 42 H 5.275763 6.505563 2.260650 3.352522 3.523878 43 H 4.703015 6.973787 3.833536 2.599849 2.704546 6 7 8 9 10 6 N 0.000000 7 N 2.252311 0.000000 8 N 2.186807 1.354668 0.000000 9 N 8.184101 6.621725 6.151234 0.000000 10 N 15.681134 14.238673 13.681860 7.618392 0.000000 11 C 1.354677 1.321081 2.090537 7.813721 15.413239 12 C 1.322467 2.200077 1.340690 7.195930 14.604137 13 C 3.609881 2.432702 1.452894 4.911373 12.369128 14 C 4.481138 2.871826 2.438675 3.779774 11.382596 15 C 4.926710 3.738722 3.287643 3.586628 10.941880 16 C 5.550080 4.224207 4.206877 3.991276 11.060380 17 C 6.150436 5.186694 5.149465 4.761843 11.237251 18 C 6.428443 5.862156 5.524162 5.009335 11.059079 19 C 5.680430 5.366202 4.757044 4.977211 11.295779 20 C 4.769355 4.270389 3.539581 4.481117 11.391529 21 C 5.780529 4.333623 3.761856 2.408442 9.953791 22 C 7.085779 5.394747 5.047687 1.301468 8.877383 23 C 9.194185 7.255919 7.183799 2.306865 7.768658 24 C 9.301886 7.567633 7.257863 1.376944 6.866000 25 C 10.628916 8.981067 8.587010 2.459193 5.390256 26 C 11.807159 10.040019 9.744827 3.736943 4.831834 27 C 13.040865 11.342274 10.981974 4.876444 3.509251 28 C 13.214927 11.691964 11.193966 5.074488 2.595237 29 C 12.181806 10.805309 10.209607 4.228920 3.510462 30 C 10.855474 9.431923 8.869719 2.845390 4.833229 31 C 14.573411 13.098180 12.564624 6.476474 1.159791 32 H 2.150476 2.100291 3.131221 8.565069 16.164017 33 H 2.150119 3.228136 2.129112 7.343417 14.526569 34 H 5.853149 4.201936 4.460161 4.102045 11.177036 35 H 7.467717 6.944367 6.606676 5.430421 10.758880 36 H 6.030852 4.880485 4.037370 2.570293 9.725807 37 H 10.054599 8.034042 8.076843 3.349663 7.731533 38 H 11.850374 9.953024 9.787397 4.090930 5.633239 39 H 13.950837 12.179312 11.880601 5.838994 3.490920 40 H 12.497829 11.280322 10.588995 4.861908 3.493138 41 H 10.078882 8.807530 8.150680 2.478409 5.649737 42 H 3.933203 3.307507 2.068397 4.962393 12.159558 43 H 4.154975 2.793117 2.085035 5.130889 12.479393 11 12 13 14 15 11 C 0.000000 12 C 2.092158 0.000000 13 C 3.480992 2.537418 0.000000 14 C 4.057256 3.614913 1.517758 0.000000 15 C 4.662035 4.124684 2.691160 1.570680 0.000000 16 C 5.049710 5.043629 3.894448 2.590592 1.479807 17 C 5.782877 5.747653 4.992588 3.828014 2.451823 18 C 6.360033 5.892206 5.311072 4.373046 2.813282 19 C 5.837636 4.978860 4.516246 3.893484 2.433466 20 C 4.888993 3.912941 3.184986 2.686305 1.470031 21 C 5.479272 4.794438 2.598792 1.469543 1.584043 22 C 6.612157 6.178153 3.885782 2.621240 2.680529 23 C 8.507215 8.408622 6.088448 4.794681 4.887633 24 C 8.798054 8.382192 6.045983 4.836342 4.719526 25 C 10.197215 9.653527 7.328639 6.190763 5.947849 26 C 11.284955 10.870358 8.493529 7.334538 7.187521 27 C 12.576113 12.063384 9.702485 8.585474 8.354980 28 C 12.883696 12.173561 9.895957 8.853016 8.476656 29 C 11.951619 11.107637 8.922968 7.939291 7.462635 30 C 10.587684 9.804362 7.595622 6.570099 6.132438 31 C 14.279851 13.510301 11.257048 10.248050 9.831868 32 H 1.080203 3.136216 4.463174 4.873813 5.430837 33 H 3.150208 1.079563 2.876745 4.063638 4.431559 34 H 5.116949 5.456673 4.160554 2.759514 2.219742 35 H 7.420927 6.942983 6.348358 5.372668 3.805408 36 H 5.952783 4.892963 2.757004 2.178426 2.211831 37 H 9.280724 9.332498 7.031592 5.735940 5.864776 38 H 11.217746 10.982127 8.579942 7.388733 7.383733 39 H 13.428849 12.998975 10.608291 9.477516 9.304191 40 H 12.375977 11.388675 9.316599 8.419485 7.843581 41 H 9.910725 8.999254 6.899727 5.948128 5.403767 42 H 4.145441 2.666268 1.086398 2.176399 2.905379 43 H 3.904058 3.175193 1.093001 2.120648 3.560887 16 17 18 19 20 16 C 0.000000 17 C 1.346399 0.000000 18 C 2.412866 1.449182 0.000000 19 C 2.772654 2.381075 1.350117 0.000000 20 C 2.440518 2.730526 2.350615 1.335755 0.000000 21 C 2.639627 3.732614 4.054884 3.638281 2.644947 22 C 3.100808 4.135037 4.640626 4.577986 3.861020 23 C 4.748710 5.590542 6.309158 6.614984 6.126468 24 C 4.819421 5.536527 5.946594 6.131926 5.729618 25 C 6.056288 6.587498 6.803166 7.013443 6.773107 26 C 7.171249 7.702867 8.028452 8.334843 8.100389 27 C 8.360186 8.780001 8.970047 9.279164 9.146570 28 C 8.592733 8.894555 8.856662 9.087376 9.061565 29 C 7.696604 7.957907 7.771139 7.899566 7.904218 30 C 6.388213 6.754417 6.668273 6.773040 6.673028 31 C 9.949544 10.175129 10.051611 10.286469 10.334594 32 H 5.578513 6.238039 6.942835 6.575200 5.731874 33 H 5.522804 6.137530 6.035454 4.945698 3.930612 34 H 1.082034 2.111733 3.398041 3.854522 3.429475 35 H 3.307181 2.186105 1.088457 2.159849 3.326935 36 H 3.478971 4.385714 4.370507 3.695245 2.711676 37 H 5.577225 6.363935 7.170095 7.581708 7.136643 38 H 7.269941 7.892111 8.398998 8.758009 8.443323 39 H 9.244574 9.674321 9.935592 10.295099 10.154432 40 H 8.157118 8.315504 7.942067 7.995328 8.094796 41 H 5.797207 6.124490 5.883745 5.863663 5.783296 42 H 4.304752 5.247013 5.269378 4.266091 2.962124 43 H 4.680918 5.880300 6.294737 5.549959 4.219309 21 22 23 24 25 21 C 0.000000 22 C 1.477153 0.000000 23 C 3.889246 2.423875 0.000000 24 C 3.612190 2.217251 1.367359 0.000000 25 C 4.863770 3.588606 2.539929 1.475897 0.000000 26 C 6.093498 4.721501 3.029758 2.508580 1.400429 27 C 7.278758 5.973955 4.411035 3.779783 2.421912 28 C 7.450191 6.309385 5.210517 4.270783 2.795019 29 C 6.490096 5.520763 4.950569 3.765075 2.421810 30 C 5.130567 4.135887 3.768301 2.485931 1.399889 31 C 8.828366 7.727490 6.621907 5.706215 4.230465 32 H 6.304980 7.325807 9.050346 9.461562 10.889511 33 H 5.010973 6.462658 8.797735 8.609900 9.786113 34 H 2.962568 3.079907 4.316046 4.690174 6.019533 35 H 4.885559 5.277302 6.696179 6.245401 6.910441 36 H 1.085143 2.128391 4.478823 3.909782 4.946447 37 H 4.932024 3.482960 1.080076 2.210874 2.943505 38 H 6.288637 4.841017 2.738706 2.738052 2.162304 39 H 8.220192 6.865898 5.072834 4.653786 3.404691 40 H 6.950831 6.156490 5.889949 4.632648 3.404650 41 H 4.480486 3.741655 4.033840 2.677736 2.146991 42 H 2.758372 4.154022 6.488017 6.216876 7.367281 43 H 3.076810 4.111410 6.090101 6.144408 7.429999 26 27 28 29 30 26 C 0.000000 27 C 1.385499 0.000000 28 C 2.408199 1.399635 0.000000 29 C 2.787589 2.425000 1.399015 0.000000 30 C 2.412719 2.787793 2.408279 1.386057 0.000000 31 C 3.720289 2.454083 1.435446 2.454699 3.721193 32 H 11.919408 13.236857 13.612964 12.730830 11.357109 33 H 11.056829 12.181253 12.176304 11.041184 9.793317 34 H 6.990252 8.252189 8.658467 7.906320 6.579238 35 H 8.089219 8.909438 8.703591 7.627867 6.657756 36 H 6.250213 7.318797 7.318955 6.247406 4.960180 37 H 2.923916 4.254136 5.283866 5.303705 4.304037 38 H 1.084356 2.131403 3.384877 3.871783 3.401476 39 H 2.147077 1.083965 2.156788 3.406799 3.871741 40 H 3.871655 3.406926 2.156191 1.084074 2.147689 41 H 3.391951 3.871096 3.392890 2.145205 1.083341 42 H 8.609914 9.730018 9.774224 8.704854 7.438297 43 H 8.498966 9.723566 10.003593 9.119326 7.804303 31 32 33 34 35 31 C 0.000000 32 H 15.022067 0.000000 33 H 13.465064 4.165620 0.000000 34 H 10.046663 5.512317 6.079416 0.000000 35 H 9.808713 7.970384 7.032299 4.190594 0.000000 36 H 8.636666 6.876039 4.876308 3.972013 5.134108 37 H 6.623877 9.745224 9.775789 5.018210 7.497427 38 H 4.583469 11.782912 11.262604 6.929050 8.530655 39 H 2.674934 14.052410 13.153495 9.056166 9.862416 40 H 2.676019 13.196868 11.227974 8.489852 7.721899 41 H 4.597153 10.724828 8.921445 6.142322 5.904516 42 H 11.081853 5.194618 2.573165 4.781402 6.252559 43 H 11.366357 4.810908 3.530151 4.758661 7.315558 36 37 38 39 40 36 H 0.000000 37 H 5.551285 0.000000 38 H 6.588950 2.281071 0.000000 39 H 8.308910 4.708385 2.454778 0.000000 40 H 6.577758 6.321360 4.955820 4.301701 0.000000 41 H 4.180389 4.774911 4.295211 4.955047 2.476678 42 H 2.493518 7.494854 8.824136 10.685844 8.982439 43 H 3.218098 6.969073 8.504716 10.575869 9.574975 41 42 43 41 H 0.000000 42 H 6.643237 0.000000 43 H 7.204032 1.776959 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3249915 0.0642612 0.0618947 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.0083851663 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2862.9742640931 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ 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-94797.chk" B after Tr= -0.000002 -0.000001 0.000000 Rot= 1.000000 0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36561243. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2675. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 2483 1708. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2675. Iteration 1 A^-1*A deviation from orthogonality is 2.20D-15 for 1957 1833. Error on total polarization charges = 0.00838 SCF Done: E(RwB97XD) = -1754.31092692 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 0.000001562 -0.000000433 0.000000135 2 9 -0.000000117 -0.000002389 -0.000000107 3 9 -0.000001233 0.000001112 -0.000000125 4 8 0.000001624 0.000000661 0.000000056 5 1 0.000001564 0.000000690 0.000000259 6 7 0.000000477 0.000002024 0.000000041 7 7 0.000001132 0.000001295 0.000000250 8 7 0.000000560 0.000001692 0.000000058 9 7 -0.000000079 0.000000120 0.000000009 10 7 -0.000001660 -0.000001345 -0.000000135 11 6 0.000001158 0.000001455 0.000000402 12 6 -0.000000045 0.000001920 -0.000000115 13 6 0.000000439 0.000001894 0.000000061 14 6 0.000000462 0.000000325 0.000000193 15 6 -0.000000069 0.000000301 0.000000144 16 6 0.000000108 -0.000000831 -0.000000067 17 6 -0.000000567 -0.000001791 -0.000000178 18 6 -0.000001480 -0.000001122 -0.000000198 19 6 -0.000001771 -0.000000421 -0.000000166 20 6 -0.000001326 -0.000000006 0.000000039 21 6 -0.000000029 0.000000863 -0.000000419 22 6 0.000000471 0.000000061 0.000000212 23 6 0.000001471 -0.000000704 -0.000000005 24 6 0.000000515 -0.000000460 0.000000057 25 6 0.000000057 -0.000000644 -0.000000076 26 6 0.000000631 -0.000001038 -0.000000030 27 6 0.000000134 -0.000001225 0.000000026 28 6 -0.000000829 -0.000000992 -0.000000104 29 6 -0.000001366 -0.000000614 -0.000000173 30 6 -0.000000931 -0.000000532 -0.000000101 31 6 -0.000001237 -0.000001342 -0.000000278 32 1 0.000001612 0.000001082 0.000000251 33 1 -0.000000647 0.000002364 0.000000142 34 1 0.000000858 -0.000001008 0.000000026 35 1 -0.000001931 -0.000002038 -0.000000277 36 1 -0.000000513 0.000001029 0.000000131 37 1 0.000001953 -0.000001011 0.000000066 38 1 0.000001346 -0.000001013 0.000000075 39 1 0.000000600 -0.000001405 -0.000000055 40 1 -0.000002130 -0.000000645 -0.000000218 41 1 -0.000001348 -0.000000279 -0.000000121 42 1 -0.000000326 0.000002077 0.000000106 43 1 0.000000901 0.000002321 0.000000212 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002389 RMS 0.000000971 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 0.000000077 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 27 DE= 6.82D-12 DEPred=-2.82D-11 R=-2.42D-01 Trust test=-2.42D-01 RLast= 3.18D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 ITU= 1 1 1 1 -1 1 0 Eigenvalues --- 0.00186 0.00287 0.00391 0.00943 0.01090 Eigenvalues --- 0.01237 0.01469 0.01524 0.01642 0.01793 Eigenvalues --- 0.01854 0.01866 0.01901 0.02035 0.02095 Eigenvalues --- 0.02101 0.02151 0.02159 0.02179 0.02189 Eigenvalues --- 0.02193 0.02211 0.02217 0.02220 0.02361 Eigenvalues --- 0.02414 0.02437 0.02517 0.02529 0.02599 Eigenvalues --- 0.02873 0.03227 0.04189 0.04965 0.05115 Eigenvalues --- 0.05466 0.05753 0.06394 0.06483 0.06740 Eigenvalues --- 0.07942 0.08219 0.09229 0.09956 0.12059 Eigenvalues --- 0.13082 0.15203 0.15839 0.15866 0.15954 Eigenvalues --- 0.15999 0.16000 0.16006 0.16031 0.16085 Eigenvalues --- 0.16549 0.17573 0.18296 0.20438 0.20640 Eigenvalues --- 0.22000 0.22366 0.22733 0.22917 0.23749 Eigenvalues --- 0.23904 0.24076 0.24457 0.24581 0.24913 Eigenvalues --- 0.25006 0.25073 0.25669 0.25918 0.27579 Eigenvalues --- 0.29129 0.29771 0.30380 0.30994 0.32259 Eigenvalues --- 0.33249 0.33702 0.34472 0.34677 0.34996 Eigenvalues --- 0.35084 0.35161 0.35247 0.35344 0.35401 Eigenvalues --- 0.35426 0.35454 0.35580 0.35748 0.35859 Eigenvalues --- 0.35974 0.36011 0.37591 0.40160 0.40637 Eigenvalues --- 0.41977 0.42555 0.44110 0.45824 0.46472 Eigenvalues --- 0.46630 0.47834 0.48208 0.48794 0.50093 Eigenvalues --- 0.50326 0.50883 0.51272 0.52346 0.53278 Eigenvalues --- 0.54716 0.56142 0.56787 0.57923 0.60535 Eigenvalues --- 0.64318 0.70818 1.28628 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 27 26 25 24 23 22 21 20 19 18 RFO step: Lambda=-1.18735087D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.59376 0.40624 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000892 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29304 0.00000 -0.00000 0.00000 0.00000 3.29304 R2 3.24018 -0.00000 0.00000 -0.00000 -0.00000 3.24018 R3 2.53678 -0.00000 0.00000 -0.00000 -0.00000 2.53678 R4 2.55221 0.00000 -0.00000 0.00000 0.00000 2.55221 R5 1.84800 -0.00000 0.00000 -0.00000 -0.00000 1.84800 R6 2.60080 -0.00000 0.00000 -0.00000 -0.00000 2.60080 R7 2.55997 0.00000 -0.00000 0.00000 0.00000 2.55997 R8 2.49910 -0.00000 0.00000 -0.00000 -0.00000 2.49910 R9 2.55995 -0.00000 -0.00000 -0.00000 -0.00000 2.55995 R10 2.49648 -0.00000 0.00000 -0.00000 -0.00000 2.49648 R11 2.53354 0.00000 -0.00000 0.00000 0.00000 2.53354 R12 2.74557 0.00000 -0.00000 0.00000 0.00000 2.74557 R13 2.45942 0.00000 -0.00000 0.00000 0.00000 2.45942 R14 2.60205 0.00000 -0.00000 0.00000 0.00000 2.60205 R15 2.19169 0.00000 -0.00000 0.00000 0.00000 2.19169 R16 2.04129 -0.00000 0.00000 -0.00000 -0.00000 2.04129 R17 2.04008 -0.00000 0.00000 -0.00000 -0.00000 2.04008 R18 2.86815 0.00000 -0.00000 0.00000 0.00000 2.86815 R19 2.05300 -0.00000 0.00000 -0.00000 -0.00000 2.05300 R20 2.06547 -0.00000 0.00000 -0.00000 -0.00000 2.06547 R21 2.96815 0.00000 -0.00000 0.00000 0.00000 2.96815 R22 2.77703 0.00000 0.00000 0.00000 0.00000 2.77703 R23 2.79643 -0.00000 -0.00000 0.00000 0.00000 2.79643 R24 2.77796 -0.00000 0.00000 -0.00000 -0.00000 2.77796 R25 2.99341 -0.00000 0.00000 -0.00000 -0.00000 2.99341 R26 2.54433 -0.00000 0.00000 -0.00000 -0.00000 2.54433 R27 2.04475 -0.00000 0.00000 -0.00000 -0.00000 2.04475 R28 2.73856 0.00000 -0.00000 0.00000 0.00000 2.73856 R29 2.55135 -0.00000 0.00000 -0.00000 -0.00000 2.55135 R30 2.05689 -0.00000 0.00000 -0.00000 -0.00000 2.05689 R31 2.52421 0.00000 0.00000 0.00000 0.00000 2.52421 R32 2.79141 0.00000 -0.00000 0.00000 0.00000 2.79141 R33 2.05062 -0.00000 0.00000 -0.00000 -0.00000 2.05062 R34 2.58393 0.00000 -0.00000 0.00000 0.00000 2.58393 R35 2.04105 -0.00000 0.00000 -0.00000 -0.00000 2.04105 R36 2.78904 0.00000 -0.00000 0.00000 0.00000 2.78904 R37 2.64643 0.00000 -0.00000 0.00000 0.00000 2.64643 R38 2.64541 0.00000 -0.00000 0.00000 0.00000 2.64541 R39 2.61821 0.00000 0.00000 -0.00000 -0.00000 2.61821 R40 2.04914 -0.00000 0.00000 -0.00000 -0.00000 2.04914 R41 2.64493 0.00000 -0.00000 0.00000 0.00000 2.64493 R42 2.04840 -0.00000 0.00000 -0.00000 -0.00000 2.04840 R43 2.64376 0.00000 -0.00000 -0.00000 -0.00000 2.64376 R44 2.71260 -0.00000 0.00000 -0.00000 -0.00000 2.71260 R45 2.61927 0.00000 0.00000 -0.00000 -0.00000 2.61927 R46 2.04860 -0.00000 0.00000 -0.00000 -0.00000 2.04860 R47 2.04722 -0.00000 0.00000 -0.00000 -0.00000 2.04722 A1 1.55382 -0.00000 -0.00000 0.00000 0.00000 1.55382 A2 1.86580 -0.00000 -0.00000 -0.00000 -0.00000 1.86579 A3 1.79398 -0.00000 -0.00000 -0.00000 -0.00000 1.79398 A4 1.79334 -0.00000 -0.00000 -0.00000 -0.00000 1.79334 A5 1.90975 0.00000 0.00000 -0.00000 -0.00000 1.90975 A6 2.09552 -0.00000 0.00000 -0.00000 0.00000 2.09552 A7 2.27767 0.00000 -0.00000 0.00000 -0.00000 2.27767 A8 1.94989 -0.00000 0.00000 -0.00000 -0.00000 1.94989 A9 2.00092 0.00000 -0.00000 0.00000 0.00000 2.00092 A10 2.15845 -0.00000 -0.00000 0.00000 0.00000 2.15845 A11 2.12382 -0.00000 0.00000 -0.00000 -0.00000 2.12382 A12 1.92676 0.00000 -0.00000 0.00000 0.00000 1.92676 A13 2.21229 0.00000 -0.00000 0.00000 0.00000 2.21229 A14 2.14413 -0.00000 0.00000 -0.00000 -0.00000 2.14413 A15 1.92572 -0.00000 0.00000 0.00000 0.00000 1.92572 A16 1.88882 -0.00000 -0.00000 -0.00000 -0.00000 1.88882 A17 1.90501 0.00000 -0.00000 0.00000 0.00000 1.90501 A18 1.96050 0.00000 -0.00000 -0.00000 -0.00000 1.96050 A19 1.87661 -0.00000 0.00000 -0.00000 -0.00000 1.87661 A20 1.90664 0.00000 0.00000 -0.00000 -0.00000 1.90664 A21 1.97503 -0.00000 -0.00000 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2.13159 -0.00000 -0.00000 0.00000 0.00000 2.13159 A41 2.06231 -0.00000 -0.00000 0.00000 0.00000 2.06231 A42 2.11704 -0.00000 0.00000 -0.00000 0.00000 2.11704 A43 2.09820 0.00000 0.00000 -0.00000 -0.00000 2.09820 A44 2.19273 -0.00000 -0.00000 0.00000 0.00000 2.19273 A45 2.02819 0.00000 0.00000 -0.00000 -0.00000 2.02819 A46 2.13288 0.00000 -0.00000 -0.00000 -0.00000 2.13288 A47 1.92906 -0.00000 -0.00000 0.00000 0.00000 1.92906 A48 1.94456 -0.00000 0.00000 -0.00000 -0.00000 1.94456 A49 1.99223 0.00000 0.00000 -0.00000 0.00000 1.99223 A50 2.19576 -0.00000 -0.00000 0.00000 0.00000 2.19576 A51 2.09509 0.00000 0.00000 -0.00000 -0.00000 2.09509 A52 1.93201 0.00000 0.00000 -0.00000 0.00000 1.93201 A53 2.10273 -0.00000 -0.00000 0.00000 0.00000 2.10273 A54 2.24839 -0.00000 -0.00000 -0.00000 -0.00000 2.24839 A55 1.99678 -0.00000 -0.00000 0.00000 0.00000 1.99678 A56 2.07776 0.00000 0.00000 -0.00000 -0.00000 2.07776 A57 2.20861 -0.00000 0.00000 0.00000 0.00000 2.20861 A58 2.11876 0.00000 0.00000 0.00000 0.00000 2.11876 A59 2.08765 0.00000 -0.00000 -0.00000 -0.00000 2.08764 A60 2.07678 -0.00000 -0.00000 0.00000 -0.00000 2.07678 A61 2.10771 0.00000 0.00000 -0.00000 -0.00000 2.10771 A62 2.10200 0.00000 -0.00000 0.00000 0.00000 2.10200 A63 2.07341 -0.00000 0.00000 -0.00000 -0.00000 2.07341 A64 2.08894 -0.00000 0.00000 -0.00000 -0.00000 2.08894 A65 2.09960 0.00000 0.00000 -0.00000 -0.00000 2.09960 A66 2.09463 0.00000 -0.00000 0.00000 0.00000 2.09463 A67 2.09625 0.00000 -0.00000 0.00000 0.00000 2.09625 A68 2.09265 -0.00000 0.00000 -0.00000 -0.00000 2.09265 A69 2.09428 0.00000 0.00000 -0.00000 -0.00000 2.09428 A70 2.08913 -0.00000 0.00000 -0.00000 -0.00000 2.08913 A71 2.09442 0.00000 -0.00000 0.00000 0.00000 2.09442 A72 2.09963 0.00000 0.00000 -0.00000 -0.00000 2.09963 A73 2.10754 0.00000 -0.00000 0.00000 0.00000 2.10754 A74 2.07912 -0.00000 -0.00000 0.00000 -0.00000 2.07912 A75 2.09653 -0.00000 0.00000 -0.00000 -0.00000 2.09653 A76 3.14130 0.00000 -0.00000 0.00000 0.00000 3.14130 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0.00000 -0.90393 D37 2.88488 -0.00000 -0.00000 0.00000 0.00000 2.88488 D38 1.57949 0.00000 -0.00000 0.00000 0.00000 1.57949 D39 -0.03446 -0.00000 0.00000 0.00000 0.00000 -0.03446 D40 -2.58445 -0.00000 0.00000 0.00000 0.00000 -2.58445 D41 2.44868 -0.00000 0.00000 0.00000 0.00000 2.44868 D42 -0.10131 -0.00000 0.00000 0.00000 0.00000 -0.10131 D43 0.07858 0.00000 -0.00000 -0.00000 -0.00000 0.07857 D44 2.67211 0.00000 0.00000 -0.00000 -0.00000 2.67211 D45 -2.39380 0.00000 -0.00000 -0.00000 -0.00000 -2.39380 D46 0.19974 0.00000 0.00000 -0.00000 -0.00000 0.19974 D47 -2.89633 -0.00000 -0.00000 -0.00000 -0.00000 -2.89633 D48 0.26215 -0.00000 0.00000 -0.00000 0.00000 0.26215 D49 -0.27479 0.00000 -0.00000 -0.00000 -0.00000 -0.27479 D50 2.88369 0.00000 0.00000 0.00000 0.00000 2.88369 D51 2.28130 -0.00000 -0.00000 -0.00000 -0.00000 2.28130 D52 -0.84340 0.00000 0.00000 -0.00000 -0.00000 -0.84340 D53 0.05889 -0.00000 -0.00000 0.00000 0.00000 0.05889 D54 3.08812 -0.00000 0.00000 0.00000 0.00000 3.08812 D55 -2.51433 0.00000 -0.00000 0.00000 0.00000 -2.51433 D56 0.51490 0.00000 -0.00000 0.00000 0.00000 0.51490 D57 1.21945 0.00000 -0.00000 0.00000 0.00000 1.21945 D58 -2.03451 0.00000 0.00000 0.00000 0.00000 -2.03451 D59 -0.22433 0.00000 0.00000 -0.00000 -0.00000 -0.22433 D60 -2.56578 0.00000 0.00000 -0.00000 0.00000 -2.56577 D61 2.28270 0.00000 0.00000 -0.00000 -0.00000 2.28270 D62 -0.05874 0.00000 0.00000 -0.00000 -0.00000 -0.05874 D63 3.13203 0.00000 0.00000 0.00000 0.00000 3.13203 D64 -0.20394 0.00000 0.00000 0.00000 0.00000 -0.20394 D65 -0.02665 0.00000 -0.00000 -0.00000 -0.00000 -0.02665 D66 2.92057 -0.00000 -0.00000 -0.00000 -0.00000 2.92057 D67 -2.83768 -0.00000 -0.00000 -0.00000 -0.00000 -2.83768 D68 0.48450 -0.00000 -0.00000 -0.00000 -0.00000 0.48450 D69 0.49456 -0.00000 0.00000 -0.00000 -0.00000 0.49456 D70 -2.46644 0.00000 -0.00000 0.00000 0.00000 -2.46644 D71 -0.25982 0.00000 -0.00000 0.00000 0.00000 -0.25981 D72 2.68904 -0.00000 0.00000 -0.00000 -0.00000 2.68904 D73 2.77082 -0.00000 0.00000 -0.00000 -0.00000 2.77082 D74 -0.25483 -0.00000 0.00000 -0.00000 -0.00000 -0.25483 D75 -0.06913 0.00000 0.00000 -0.00000 0.00000 -0.06913 D76 3.05654 0.00000 0.00000 0.00000 0.00001 3.05654 D77 1.26325 0.00000 0.00000 -0.00000 0.00000 1.26325 D78 -1.89427 0.00000 0.00000 0.00000 0.00001 -1.89427 D79 -2.68465 0.00000 0.00000 -0.00000 0.00000 -2.68465 D80 0.44101 0.00000 0.00000 0.00000 0.00000 0.44102 D81 0.00826 -0.00000 -0.00000 -0.00000 -0.00000 0.00825 D82 3.13970 -0.00000 -0.00000 -0.00000 -0.00000 3.13969 D83 -3.12139 0.00000 0.00000 0.00000 0.00000 -3.12139 D84 0.01005 -0.00000 0.00000 -0.00000 -0.00000 0.01005 D85 -2.95310 0.00000 0.00000 -0.00001 -0.00000 -2.95310 D86 0.18896 0.00000 0.00000 -0.00000 -0.00000 0.18896 D87 0.19907 0.00000 0.00000 -0.00000 -0.00000 0.19907 D88 -2.94206 0.00000 0.00000 -0.00000 0.00000 -2.94206 D89 -3.13229 0.00000 0.00000 0.00000 0.00000 -3.13228 D90 0.02182 0.00000 0.00000 0.00000 0.00000 0.02182 D91 0.00885 -0.00000 0.00000 0.00000 0.00000 0.00885 D92 -3.12023 0.00000 0.00000 -0.00000 -0.00000 -3.12023 D93 3.13425 -0.00000 -0.00000 -0.00000 -0.00000 3.13425 D94 -0.00632 -0.00000 -0.00000 -0.00000 -0.00000 -0.00632 D95 -0.00689 -0.00000 -0.00000 -0.00000 -0.00000 -0.00689 D96 3.13573 0.00000 -0.00000 0.00000 -0.00000 3.13573 D97 -0.00478 0.00000 0.00000 -0.00000 -0.00000 -0.00478 D98 -3.14010 0.00000 0.00000 -0.00000 -0.00000 -3.14010 D99 3.12451 0.00000 -0.00000 0.00000 0.00000 3.12451 D100 -0.01082 0.00000 -0.00000 0.00000 0.00000 -0.01082 D101 -0.00135 -0.00000 -0.00000 -0.00000 -0.00000 -0.00135 D102 -3.13954 -0.00000 -0.00000 -0.00000 -0.00000 -3.13954 D103 3.13399 -0.00000 -0.00000 0.00000 0.00000 3.13399 D104 -0.00420 -0.00000 -0.00000 -0.00000 -0.00000 -0.00420 D105 0.00328 -0.00000 -0.00000 0.00000 0.00000 0.00328 D106 -3.14003 -0.00000 -0.00000 0.00000 0.00000 -3.14003 D107 3.14146 0.00000 -0.00000 0.00000 0.00000 3.14146 D108 -0.00185 -0.00000 -0.00000 0.00000 0.00000 -0.00185 D109 0.00090 0.00000 0.00000 -0.00000 -0.00000 0.00090 D110 3.14146 -0.00000 0.00000 -0.00000 -0.00000 3.14146 D111 -3.13897 0.00000 0.00000 -0.00000 0.00000 -3.13897 D112 0.00159 -0.00000 0.00000 -0.00000 -0.00000 0.00159 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000039 0.000006 NO RMS Displacement 0.000009 0.000004 NO Predicted change in Energy=-5.617809D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.698644 5.255608 7.297034 2 9 0 -1.098346 8.020883 3.889262 3 9 0 3.916401 9.708276 4.006346 4 8 0 3.114788 5.639112 4.848439 5 1 0 3.293425 5.419487 3.912396 6 7 0 5.245554 7.458533 0.932346 7 7 0 4.379166 6.034001 2.446605 8 7 0 4.970320 7.082081 3.068851 9 7 0 2.057556 7.509877 8.469823 10 7 0 -0.507729 9.397705 15.390466 11 6 0 4.568122 6.309406 1.168442 12 6 0 5.475822 7.918193 2.150791 13 6 0 4.955348 7.170355 4.518984 14 6 0 3.553393 6.928327 5.047693 15 6 0 2.441485 8.032680 4.942337 16 6 0 1.081360 7.560695 4.600107 17 6 0 0.136005 8.437690 4.212844 18 6 0 0.376384 9.857407 4.376400 19 6 0 1.664965 10.258639 4.339116 20 6 0 2.680465 9.398547 4.454192 21 6 0 3.101090 7.551022 6.299584 22 6 0 2.320473 6.882253 7.360417 23 6 0 1.044223 5.475809 8.866494 24 6 0 1.333880 6.725481 9.339875 25 6 0 0.939467 7.282817 10.648343 26 6 0 0.403393 6.470795 11.655540 27 6 0 0.027335 7.009768 12.875251 28 6 0 0.189738 8.380492 13.107032 29 6 0 0.730858 9.201250 12.111648 30 6 0 1.101373 8.651353 10.894485 31 6 0 -0.195990 8.943291 14.369956 32 1 0 4.204407 5.657429 0.387753 33 1 0 5.989651 8.831479 2.410301 34 1 0 0.851259 6.506415 4.679751 35 1 0 -0.454227 10.488465 4.687189 36 1 0 3.741230 8.326377 6.707727 37 1 0 0.481639 4.685469 9.341286 38 1 0 0.286164 5.404482 11.497230 39 1 0 -0.385526 6.374025 13.650078 40 1 0 0.857236 10.262460 12.293519 41 1 0 1.520967 9.280575 10.118825 42 1 0 5.341392 8.145036 4.803988 43 1 0 5.601838 6.391953 4.932256 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.204115 0.000000 3 F 5.964338 5.292325 0.000000 4 O 2.854498 4.933898 4.231998 0.000000 5 H 3.745125 5.104454 4.334817 0.977917 0.000000 6 N 7.612011 7.021728 4.034535 4.815210 4.104780 7 N 5.596227 6.002674 4.018363 2.742881 1.924838 8 N 5.649549 6.195412 2.981030 2.948236 2.507541 9 N 2.566316 5.585909 5.311392 4.210929 5.164033 10 N 9.355677 11.598369 12.217511 11.763673 12.728750 11 C 6.848652 6.514667 4.475574 4.012961 3.153742 12 C 6.916665 6.800920 3.013184 4.248058 3.756280 13 C 4.689344 6.145500 2.789849 2.416798 2.489071 14 C 3.361193 4.916739 2.990702 1.376282 1.906064 15 C 3.715984 3.693171 2.420554 2.488237 2.935193 16 C 3.601094 2.338417 3.605844 2.808733 3.154512 17 C 4.698906 1.342407 3.993549 4.136323 4.378255 18 C 5.608478 2.405194 3.562429 5.051306 5.331000 19 C 5.812119 3.584105 2.341496 4.868411 5.123608 20 C 5.119538 4.061591 1.350569 3.804921 4.062288 21 C 2.868918 4.864739 3.252294 2.400294 3.206104 22 C 1.742603 5.003371 4.667246 2.913138 3.869776 23 C 1.714631 5.986723 7.055794 4.523126 5.441063 24 C 2.542986 6.107616 6.634231 4.952255 5.916331 25 C 3.989636 7.098070 7.672100 6.408797 7.374693 26 C 4.706477 8.060587 9.018463 7.374279 8.331495 27 C 6.081682 9.112492 10.053072 8.708661 9.671045 28 C 6.767405 9.314277 9.923382 9.180166 10.146021 29 C 6.299619 8.505697 8.723570 8.433632 9.385958 30 C 4.982918 7.369492 7.515845 7.048554 7.999976 31 C 8.198467 10.559831 11.175928 10.608399 11.573839 32 H 7.360603 6.779799 5.439350 4.591876 3.648234 33 H 7.421573 7.285883 2.759438 4.939693 4.600827 34 H 3.022043 2.592190 4.483357 2.429862 2.781082 35 H 6.231287 2.672179 4.491618 6.023296 6.351357 36 H 3.734844 5.608794 3.039373 3.327278 4.057637 37 H 2.446451 6.583761 8.092451 5.294202 6.157740 38 H 4.433837 8.163554 9.370945 7.229287 8.159262 39 H 6.779070 9.924403 11.073634 9.500586 10.453146 40 H 7.123300 8.915184 8.851150 9.049924 9.981615 41 H 4.918784 6.874234 6.579015 6.601325 7.521261 42 H 5.275764 6.505564 2.260653 3.352522 3.523879 43 H 4.703018 6.973788 3.833537 2.599849 2.704547 6 7 8 9 10 6 N 0.000000 7 N 2.252311 0.000000 8 N 2.186807 1.354668 0.000000 9 N 8.184102 6.621724 6.151235 0.000000 10 N 15.681132 14.238672 13.681862 7.618392 0.000000 11 C 1.354677 1.321081 2.090537 7.813721 15.413236 12 C 1.322467 2.200077 1.340690 7.195931 14.604138 13 C 3.609881 2.432702 1.452894 4.911375 12.369133 14 C 4.481140 2.871825 2.438675 3.779775 11.382596 15 C 4.926711 3.738717 3.287643 3.586625 10.941872 16 C 5.550083 4.224203 4.206878 3.991270 11.060364 17 C 6.150440 5.186689 5.149466 4.761834 11.237227 18 C 6.428447 5.862150 5.524162 5.009326 11.059052 19 C 5.680431 5.366195 4.757043 4.977204 11.295758 20 C 4.769355 4.270382 3.539579 4.481113 11.391517 21 C 5.780530 4.333622 3.761856 2.408442 9.953791 22 C 7.085781 5.394746 5.047688 1.301468 8.877383 23 C 9.194188 7.255921 7.183802 2.306865 7.768658 24 C 9.301888 7.567634 7.257865 1.376944 6.866000 25 C 10.628917 8.981067 8.587012 2.459193 5.390256 26 C 11.807161 10.040022 9.744830 3.736943 4.831834 27 C 13.040866 11.342275 10.981977 4.876444 3.509251 28 C 13.214926 11.691964 11.193967 5.074488 2.595237 29 C 12.181804 10.805307 10.209607 4.228919 3.510462 30 C 10.855472 9.431921 8.869719 2.845389 4.833229 31 C 14.573410 13.098179 12.564626 6.476474 1.159791 32 H 2.150476 2.100291 3.131221 8.565067 16.164012 33 H 2.150119 3.228136 2.129111 7.343419 14.526571 34 H 5.853154 4.201933 4.460162 4.102040 11.177022 35 H 7.467720 6.944361 6.606676 5.430411 10.758846 36 H 6.030852 4.880483 4.037370 2.570294 9.725809 37 H 10.054603 8.034044 8.076846 3.349663 7.731533 38 H 11.850378 9.953028 9.787402 4.090931 5.633239 39 H 13.950840 12.179314 11.880605 5.838994 3.490920 40 H 12.497824 11.280318 10.588993 4.861907 3.493137 41 H 10.078879 8.807525 8.150678 2.478409 5.649737 42 H 3.933203 3.307507 2.068397 4.962394 12.159561 43 H 4.154975 2.793120 2.085035 5.130893 12.479403 11 12 13 14 15 11 C 0.000000 12 C 2.092158 0.000000 13 C 3.480992 2.537418 0.000000 14 C 4.057256 3.614915 1.517758 0.000000 15 C 4.662032 4.124687 2.691160 1.570680 0.000000 16 C 5.049709 5.043634 3.894449 2.590592 1.479808 17 C 5.782875 5.747660 4.992588 3.828015 2.451823 18 C 6.360030 5.892211 5.311073 4.373046 2.813283 19 C 5.837631 4.978864 4.516246 3.893484 2.433465 20 C 4.888988 3.912944 3.184986 2.686305 1.470031 21 C 5.479271 4.794440 2.598792 1.469544 1.584043 22 C 6.612158 6.178155 3.885783 2.621241 2.680528 23 C 8.507218 8.408625 6.088451 4.794683 4.887631 24 C 8.798055 8.382194 6.045986 4.836343 4.719523 25 C 10.197215 9.653529 7.328643 6.190764 5.947844 26 C 11.284956 10.870361 8.493534 7.334540 7.187516 27 C 12.576114 12.063387 9.702490 8.585475 8.354974 28 C 12.883694 12.173563 9.895961 8.853016 8.476649 29 C 11.951615 11.107637 8.922970 7.939291 7.462627 30 C 10.587681 9.804362 7.595624 6.570099 6.132432 31 C 14.279849 13.510302 11.257053 10.248050 9.831860 32 H 1.080203 3.136216 4.463174 4.873812 5.430833 33 H 3.150208 1.079563 2.876744 4.063641 4.431565 34 H 5.116950 5.456678 4.160554 2.759514 2.219742 35 H 7.420924 6.942989 6.348358 5.372668 3.805408 36 H 5.952781 4.892964 2.757004 2.178426 2.211831 37 H 9.280726 9.332501 7.031595 5.735941 5.864773 38 H 11.217750 10.982132 8.579949 7.388736 7.383729 39 H 13.428851 12.998979 10.608297 9.477518 9.304185 40 H 12.375971 11.388673 9.316601 8.419484 7.843573 41 H 9.910720 8.999252 6.899727 5.948126 5.403760 42 H 4.145441 2.666268 1.086398 2.176399 2.905379 43 H 3.904060 3.175191 1.093001 2.120648 3.560887 16 17 18 19 20 16 C 0.000000 17 C 1.346399 0.000000 18 C 2.412866 1.449183 0.000000 19 C 2.772654 2.381075 1.350117 0.000000 20 C 2.440518 2.730526 2.350615 1.335755 0.000000 21 C 2.639626 3.732613 4.054883 3.638280 2.644947 22 C 3.100805 4.135034 4.640623 4.577983 3.861019 23 C 4.748704 5.590533 6.309149 6.614978 6.126465 24 C 4.819414 5.536517 5.946583 6.131918 5.729613 25 C 6.056278 6.587483 6.803150 7.013431 6.773100 26 C 7.171238 7.702850 8.028434 8.334830 8.100383 27 C 8.360174 8.779981 8.970026 9.279149 9.146562 28 C 8.592719 8.894534 8.856639 9.087358 9.061555 29 C 7.696591 7.957888 7.771117 7.899549 7.904209 30 C 6.388202 6.754400 6.668254 6.773025 6.673020 31 C 9.949529 10.175106 10.051586 10.286449 10.334583 32 H 5.578509 6.238034 6.942829 6.575193 5.731867 33 H 5.522812 6.137541 6.035465 4.945708 3.930620 34 H 1.082034 2.111733 3.398041 3.854521 3.429475 35 H 3.307181 2.186105 1.088457 2.159849 3.326935 36 H 3.478971 4.385714 4.370507 3.695245 2.711677 37 H 5.577218 6.363925 7.170085 7.581701 7.136639 38 H 7.269931 7.892097 8.398983 8.757998 8.443318 39 H 9.244561 9.674300 9.935570 10.295083 10.154425 40 H 8.157105 8.315484 7.942044 7.995310 8.094786 41 H 5.797197 6.124475 5.883728 5.863649 5.783288 42 H 4.304752 5.247014 5.269379 4.266092 2.962124 43 H 4.680918 5.880300 6.294737 5.549959 4.219310 21 22 23 24 25 21 C 0.000000 22 C 1.477153 0.000000 23 C 3.889247 2.423875 0.000000 24 C 3.612191 2.217251 1.367359 0.000000 25 C 4.863770 3.588606 2.539929 1.475897 0.000000 26 C 6.093499 4.721502 3.029759 2.508580 1.400429 27 C 7.278759 5.973955 4.411035 3.779783 2.421912 28 C 7.450190 6.309385 5.210517 4.270783 2.795019 29 C 6.490095 5.520762 4.950569 3.765075 2.421810 30 C 5.130566 4.135886 3.768301 2.485931 1.399889 31 C 8.828366 7.727490 6.621907 5.706215 4.230465 32 H 6.304978 7.325806 9.050348 9.461562 10.889510 33 H 5.010975 6.462661 8.797739 8.609903 9.786115 34 H 2.962567 3.079904 4.316040 4.690167 6.019524 35 H 4.885557 5.277298 6.696168 6.245388 6.910421 36 H 1.085143 2.128390 4.478823 3.909783 4.946448 37 H 4.932025 3.482960 1.080076 2.210874 2.943505 38 H 6.288638 4.841017 2.738707 2.738052 2.162304 39 H 8.220193 6.865899 5.072835 4.653786 3.404691 40 H 6.950830 6.156489 5.889949 4.632647 3.404650 41 H 4.480485 3.741654 4.033840 2.677736 2.146991 42 H 2.758372 4.154022 6.488019 6.216878 7.367283 43 H 3.076811 4.111412 6.090106 6.144413 7.430006 26 27 28 29 30 26 C 0.000000 27 C 1.385499 0.000000 28 C 2.408199 1.399635 0.000000 29 C 2.787589 2.425000 1.399015 0.000000 30 C 2.412719 2.787793 2.408279 1.386057 0.000000 31 C 3.720289 2.454083 1.435446 2.454699 3.721193 32 H 11.919408 13.236856 13.612960 12.730825 11.357104 33 H 11.056833 12.181257 12.176306 11.041185 9.793318 34 H 6.990242 8.252178 8.658454 7.906309 6.579227 35 H 8.089197 8.909411 8.703562 7.627840 6.657733 36 H 6.250215 7.318799 7.318956 6.247407 4.960181 37 H 2.923916 4.254136 5.283866 5.303705 4.304037 38 H 1.084356 2.131403 3.384877 3.871783 3.401476 39 H 2.147077 1.083965 2.156788 3.406799 3.871741 40 H 3.871656 3.406927 2.156191 1.084074 2.147689 41 H 3.391951 3.871096 3.392890 2.145205 1.083341 42 H 8.609918 9.730022 9.774227 8.704855 7.438298 43 H 8.498976 9.723577 10.003603 9.119334 7.804309 31 32 33 34 35 31 C 0.000000 32 H 15.022063 0.000000 33 H 13.465066 4.165620 0.000000 34 H 10.046649 5.512315 6.079424 0.000000 35 H 9.808681 7.970378 7.032310 4.190594 0.000000 36 H 8.636667 6.876038 4.876310 3.972012 5.134107 37 H 6.623877 9.745227 9.775793 5.018203 7.497415 38 H 4.583469 11.782915 11.262609 6.929041 8.530635 39 H 2.674934 14.052411 13.153499 9.056154 9.862389 40 H 2.676019 13.196861 11.227974 8.489840 7.721870 41 H 4.597153 10.724822 8.921444 6.142312 5.904495 42 H 11.081857 5.194618 2.573165 4.781402 6.252559 43 H 11.366367 4.810910 3.530148 4.758661 7.315558 36 37 38 39 40 36 H 0.000000 37 H 5.551285 0.000000 38 H 6.588952 2.281072 0.000000 39 H 8.308912 4.708385 2.454778 0.000000 40 H 6.577759 6.321359 4.955820 4.301701 0.000000 41 H 4.180389 4.774911 4.295211 4.955047 2.476678 42 H 2.493517 7.494856 8.824141 10.685849 8.982440 43 H 3.218098 6.969079 8.504726 10.575881 9.574981 41 42 43 41 H 0.000000 42 H 6.643237 0.000000 43 H 7.204036 1.776959 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3249921 0.0642612 0.0618947 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.0088075107 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2862.9746864256 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ 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-94797.chk" B after Tr= 0.000012 -0.000008 0.000006 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36561243. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1135. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 2314 1584. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1135. Iteration 1 A^-1*A deviation from orthogonality is 2.29D-15 for 2450 2004. Error on total polarization charges = 0.00838 SCF Done: E(RwB97XD) = -1754.31092692 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 0.000001608 -0.000000380 0.000000105 2 9 -0.000000128 -0.000002429 -0.000000175 3 9 -0.000001335 0.000001066 -0.000000025 4 8 0.000001607 0.000000548 0.000000112 5 1 0.000001585 0.000000652 0.000000240 6 7 0.000000441 0.000001991 0.000000034 7 7 0.000001273 0.000001228 0.000000237 8 7 0.000000483 0.000001719 0.000000084 9 7 0.000000008 0.000000045 -0.000000003 10 7 -0.000001605 -0.000001392 -0.000000117 11 6 0.000001201 0.000001378 0.000000413 12 6 -0.000000102 0.000001970 -0.000000012 13 6 0.000000340 0.000001901 0.000000071 14 6 0.000000461 0.000000517 0.000000167 15 6 -0.000000124 0.000000364 0.000000151 16 6 0.000000048 -0.000000824 -0.000000043 17 6 -0.000000519 -0.000001743 -0.000000146 18 6 -0.000001402 -0.000001206 -0.000000223 19 6 -0.000001711 -0.000000524 -0.000000204 20 6 -0.000001289 0.000000164 -0.000000052 21 6 0.000000072 0.000000686 -0.000000212 22 6 0.000000347 0.000000131 0.000000080 23 6 0.000001438 -0.000000634 -0.000000004 24 6 0.000000462 -0.000000456 0.000000034 25 6 0.000000055 -0.000000622 -0.000000060 26 6 0.000000571 -0.000000977 -0.000000083 27 6 0.000000151 -0.000001082 0.000000039 28 6 -0.000000805 -0.000001054 -0.000000082 29 6 -0.000001375 -0.000000692 -0.000000087 30 6 -0.000000896 -0.000000603 -0.000000117 31 6 -0.000001260 -0.000001298 -0.000000312 32 1 0.000001641 0.000001067 0.000000213 33 1 -0.000000690 0.000002423 0.000000125 34 1 0.000000842 -0.000001033 -0.000000007 35 1 -0.000001952 -0.000001967 -0.000000290 36 1 -0.000000520 0.000001072 0.000000088 37 1 0.000001969 -0.000001045 0.000000088 38 1 0.000001326 -0.000001050 0.000000046 39 1 0.000000585 -0.000001407 -0.000000052 40 1 -0.000002088 -0.000000650 -0.000000204 41 1 -0.000001327 -0.000000277 -0.000000138 42 1 -0.000000321 0.000002133 0.000000119 43 1 0.000000934 0.000002290 0.000000202 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002429 RMS 0.000000968 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 0.000000069 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 28 DE= -5.32D-11 DEPred=-5.62D-12 R= 9.47D+00 Trust test= 9.47D+00 RLast= 2.07D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 ITU= 1 1 1 1 1 -1 1 0 Eigenvalues --- 0.00171 0.00215 0.00385 0.00935 0.01105 Eigenvalues --- 0.01249 0.01481 0.01538 0.01648 0.01793 Eigenvalues --- 0.01852 0.01864 0.01923 0.02021 0.02097 Eigenvalues --- 0.02101 0.02151 0.02159 0.02182 0.02191 Eigenvalues --- 0.02196 0.02212 0.02218 0.02223 0.02374 Eigenvalues --- 0.02423 0.02436 0.02504 0.02525 0.02590 Eigenvalues --- 0.02907 0.03233 0.04439 0.05008 0.05120 Eigenvalues --- 0.05528 0.05816 0.06468 0.06670 0.06726 Eigenvalues --- 0.07974 0.08211 0.09233 0.10155 0.12108 Eigenvalues --- 0.12947 0.15394 0.15791 0.15852 0.15957 Eigenvalues --- 0.15999 0.16000 0.16006 0.16019 0.16085 Eigenvalues --- 0.16618 0.17661 0.18328 0.20443 0.20681 Eigenvalues --- 0.21974 0.22552 0.22740 0.22892 0.23727 Eigenvalues --- 0.23883 0.24036 0.24498 0.24584 0.24921 Eigenvalues --- 0.24999 0.25092 0.25581 0.25926 0.27679 Eigenvalues --- 0.28953 0.29844 0.30367 0.30972 0.32414 Eigenvalues --- 0.33241 0.33488 0.34444 0.34746 0.34986 Eigenvalues --- 0.35106 0.35143 0.35254 0.35331 0.35397 Eigenvalues --- 0.35427 0.35435 0.35564 0.35749 0.35813 Eigenvalues --- 0.35975 0.36009 0.36918 0.40340 0.40644 Eigenvalues --- 0.41961 0.42534 0.43725 0.45820 0.46374 Eigenvalues --- 0.46641 0.47864 0.48164 0.48773 0.50118 Eigenvalues --- 0.50142 0.51033 0.51346 0.52373 0.53244 Eigenvalues --- 0.54562 0.56144 0.56775 0.57933 0.60448 Eigenvalues --- 0.64363 0.69684 1.28458 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 28 27 26 25 24 23 22 21 20 19 RFO step: Lambda=-9.32119325D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.69978 0.30022 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001733 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29304 0.00000 -0.00000 0.00000 0.00000 3.29304 R2 3.24018 -0.00000 0.00000 -0.00000 -0.00000 3.24018 R3 2.53678 -0.00000 0.00000 0.00000 0.00000 2.53678 R4 2.55221 0.00000 -0.00000 0.00000 0.00000 2.55221 R5 1.84800 -0.00000 0.00000 0.00000 0.00000 1.84800 R6 2.60080 -0.00000 0.00000 -0.00000 -0.00000 2.60080 R7 2.55997 0.00000 -0.00000 0.00000 0.00000 2.55997 R8 2.49910 -0.00000 0.00000 -0.00000 0.00000 2.49910 R9 2.55995 -0.00000 0.00000 -0.00000 -0.00000 2.55995 R10 2.49648 -0.00000 0.00000 -0.00000 -0.00000 2.49648 R11 2.53354 0.00000 -0.00000 -0.00000 -0.00000 2.53354 R12 2.74557 -0.00000 -0.00000 -0.00000 -0.00000 2.74557 R13 2.45942 0.00000 -0.00000 -0.00000 -0.00000 2.45942 R14 2.60205 0.00000 -0.00000 -0.00000 -0.00000 2.60205 R15 2.19169 0.00000 -0.00000 0.00000 -0.00000 2.19169 R16 2.04129 -0.00000 0.00000 0.00000 0.00000 2.04129 R17 2.04008 -0.00000 0.00000 0.00000 0.00000 2.04008 R18 2.86815 0.00000 -0.00000 -0.00000 -0.00000 2.86815 R19 2.05300 0.00000 0.00000 -0.00000 -0.00000 2.05300 R20 2.06547 0.00000 0.00000 0.00000 0.00000 2.06547 R21 2.96815 0.00000 -0.00000 0.00000 0.00000 2.96816 R22 2.77703 -0.00000 -0.00000 -0.00000 -0.00000 2.77703 R23 2.79643 0.00000 -0.00000 -0.00000 -0.00000 2.79643 R24 2.77796 -0.00000 0.00000 -0.00000 -0.00000 2.77796 R25 2.99341 0.00000 0.00000 -0.00000 -0.00000 2.99341 R26 2.54433 -0.00000 0.00000 0.00000 0.00000 2.54433 R27 2.04475 -0.00000 0.00000 0.00000 0.00000 2.04475 R28 2.73856 0.00000 -0.00000 -0.00000 -0.00000 2.73856 R29 2.55135 -0.00000 0.00000 0.00000 0.00000 2.55135 R30 2.05689 0.00000 0.00000 0.00000 0.00000 2.05689 R31 2.52421 -0.00000 -0.00000 0.00000 0.00000 2.52421 R32 2.79141 0.00000 -0.00000 0.00000 0.00000 2.79141 R33 2.05062 0.00000 0.00000 0.00000 0.00000 2.05062 R34 2.58393 -0.00000 -0.00000 -0.00000 -0.00000 2.58393 R35 2.04105 -0.00000 0.00000 0.00000 0.00000 2.04105 R36 2.78904 0.00000 -0.00000 -0.00000 -0.00000 2.78904 R37 2.64643 -0.00000 -0.00000 -0.00000 -0.00000 2.64643 R38 2.64541 -0.00000 -0.00000 -0.00000 -0.00000 2.64541 R39 2.61821 0.00000 0.00000 0.00000 0.00000 2.61821 R40 2.04914 -0.00000 0.00000 0.00000 0.00000 2.04914 R41 2.64493 -0.00000 -0.00000 -0.00000 -0.00000 2.64493 R42 2.04840 -0.00000 0.00000 -0.00000 0.00000 2.04840 R43 2.64376 -0.00000 0.00000 -0.00000 -0.00000 2.64376 R44 2.71260 -0.00000 0.00000 0.00000 0.00000 2.71260 R45 2.61927 0.00000 0.00000 0.00000 0.00000 2.61927 R46 2.04860 -0.00000 0.00000 -0.00000 -0.00000 2.04860 R47 2.04722 0.00000 0.00000 0.00000 0.00000 2.04722 A1 1.55382 -0.00000 -0.00000 -0.00000 -0.00000 1.55382 A2 1.86579 0.00000 0.00000 0.00000 0.00000 1.86580 A3 1.79398 -0.00000 0.00000 -0.00000 -0.00000 1.79398 A4 1.79334 -0.00000 0.00000 -0.00000 -0.00000 1.79334 A5 1.90975 0.00000 0.00000 0.00000 0.00000 1.90975 A6 2.09552 -0.00000 -0.00000 -0.00000 -0.00000 2.09552 A7 2.27767 0.00000 0.00000 0.00000 0.00000 2.27767 A8 1.94989 -0.00000 0.00000 -0.00000 -0.00000 1.94989 A9 2.00092 0.00000 -0.00000 0.00000 0.00000 2.00092 A10 2.15845 -0.00000 -0.00000 -0.00000 -0.00000 2.15845 A11 2.12382 -0.00000 0.00000 -0.00000 -0.00000 2.12382 A12 1.92676 0.00000 -0.00000 0.00000 0.00000 1.92676 A13 2.21229 0.00000 -0.00000 0.00000 -0.00000 2.21229 A14 2.14413 -0.00000 0.00000 -0.00000 -0.00000 2.14413 A15 1.92572 0.00000 -0.00000 0.00000 0.00000 1.92572 A16 1.88882 0.00000 0.00000 0.00000 0.00000 1.88882 A17 1.90501 -0.00000 -0.00000 -0.00000 -0.00000 1.90501 A18 1.96050 -0.00000 0.00000 -0.00000 -0.00000 1.96050 A19 1.87661 0.00000 0.00000 -0.00000 -0.00000 1.87661 A20 1.90664 0.00000 0.00000 0.00000 0.00000 1.90664 A21 1.97503 0.00000 -0.00000 -0.00000 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D36 -0.90393 -0.00000 -0.00000 -0.00000 -0.00000 -0.90393 D37 2.88488 -0.00000 -0.00000 -0.00000 -0.00000 2.88488 D38 1.57949 -0.00000 -0.00000 -0.00000 -0.00000 1.57949 D39 -0.03446 -0.00000 -0.00000 -0.00000 -0.00000 -0.03446 D40 -2.58445 -0.00000 -0.00000 0.00000 0.00000 -2.58445 D41 2.44868 -0.00000 -0.00000 -0.00000 -0.00000 2.44868 D42 -0.10131 -0.00000 -0.00000 0.00000 0.00000 -0.10131 D43 0.07857 0.00000 0.00000 0.00000 0.00000 0.07858 D44 2.67211 -0.00000 0.00000 -0.00000 -0.00000 2.67211 D45 -2.39380 0.00000 0.00000 0.00000 0.00000 -2.39380 D46 0.19974 -0.00000 0.00000 -0.00000 -0.00000 0.19974 D47 -2.89633 0.00000 0.00000 0.00001 0.00001 -2.89632 D48 0.26215 0.00000 -0.00000 0.00001 0.00001 0.26216 D49 -0.27479 0.00000 0.00000 0.00000 0.00000 -0.27479 D50 2.88369 -0.00000 -0.00000 0.00000 0.00000 2.88370 D51 2.28130 0.00000 0.00000 0.00001 0.00001 2.28131 D52 -0.84340 0.00000 0.00000 0.00001 0.00001 -0.84339 D53 0.05889 -0.00000 -0.00000 -0.00001 -0.00001 0.05889 D54 3.08812 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-0.00000 -0.00000 0.02182 D91 0.00885 -0.00000 -0.00000 -0.00000 -0.00000 0.00884 D92 -3.12023 0.00000 0.00000 0.00000 0.00000 -3.12023 D93 3.13425 0.00000 0.00000 0.00000 0.00000 3.13425 D94 -0.00632 0.00000 0.00000 0.00000 0.00000 -0.00632 D95 -0.00689 0.00000 0.00000 0.00000 0.00000 -0.00689 D96 3.13573 -0.00000 0.00000 -0.00000 -0.00000 3.13573 D97 -0.00478 0.00000 0.00000 0.00000 0.00000 -0.00478 D98 -3.14010 0.00000 0.00000 0.00000 0.00000 -3.14010 D99 3.12451 -0.00000 -0.00000 -0.00000 -0.00000 3.12450 D100 -0.01082 -0.00000 -0.00000 -0.00000 -0.00000 -0.01082 D101 -0.00135 0.00000 0.00000 0.00000 0.00000 -0.00135 D102 -3.13954 0.00000 0.00000 0.00000 0.00000 -3.13954 D103 3.13399 -0.00000 -0.00000 -0.00000 -0.00000 3.13399 D104 -0.00420 0.00000 0.00000 0.00000 0.00000 -0.00420 D105 0.00328 -0.00000 -0.00000 -0.00000 -0.00000 0.00328 D106 -3.14003 0.00000 -0.00000 0.00000 0.00000 -3.14003 D107 3.14146 -0.00000 -0.00000 -0.00000 -0.00000 3.14146 D108 -0.00185 -0.00000 -0.00000 -0.00000 -0.00000 -0.00185 D109 0.00090 0.00000 0.00000 0.00000 0.00000 0.00090 D110 3.14146 0.00000 0.00000 0.00000 0.00000 3.14146 D111 -3.13897 -0.00000 -0.00000 -0.00000 -0.00000 -3.13897 D112 0.00159 0.00000 0.00000 0.00000 0.00000 0.00159 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000091 0.000006 NO RMS Displacement 0.000017 0.000004 NO Predicted change in Energy=-1.115200D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.698636 5.255613 7.297033 2 9 0 -1.098344 8.020892 3.889226 3 9 0 3.916407 9.708278 4.006352 4 8 0 3.114777 5.639117 4.848441 5 1 0 3.293419 5.419489 3.912400 6 7 0 5.245566 7.458522 0.932354 7 7 0 4.379174 6.033992 2.446615 8 7 0 4.970321 7.082077 3.068860 9 7 0 2.057538 7.509884 8.469819 10 7 0 -0.507698 9.397687 15.390488 11 6 0 4.568135 6.309393 1.168452 12 6 0 5.475826 7.918186 2.150799 13 6 0 4.955342 7.170355 4.518992 14 6 0 3.553384 6.928331 5.047695 15 6 0 2.441478 8.032688 4.942333 16 6 0 1.081355 7.560705 4.600095 17 6 0 0.136005 8.437699 4.212817 18 6 0 0.376386 9.857417 4.376365 19 6 0 1.664968 10.258646 4.339092 20 6 0 2.680465 9.398553 4.454185 21 6 0 3.101077 7.551030 6.299582 22 6 0 2.320456 6.882261 7.360413 23 6 0 1.044218 5.475811 8.866494 24 6 0 1.333869 6.725485 9.339874 25 6 0 0.939461 7.282817 10.648345 26 6 0 0.403406 6.470789 11.655547 27 6 0 0.027357 7.009759 12.875263 28 6 0 0.189749 8.380483 13.107043 29 6 0 0.730850 9.201247 12.111653 30 6 0 1.101357 8.651354 10.894486 31 6 0 -0.195968 8.943277 14.369972 32 1 0 4.204426 5.657412 0.387763 33 1 0 5.989651 8.831475 2.410308 34 1 0 0.851251 6.506425 4.679744 35 1 0 -0.454227 10.488479 4.687140 36 1 0 3.741216 8.326384 6.707727 37 1 0 0.481641 4.685468 9.341288 38 1 0 0.286186 5.404476 11.497239 39 1 0 -0.385489 6.374011 13.650094 40 1 0 0.857220 10.262458 12.293524 41 1 0 1.520938 9.280581 10.118822 42 1 0 5.341386 8.145037 4.803995 43 1 0 5.601828 6.391954 4.932270 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.204134 0.000000 3 F 5.964337 5.292326 0.000000 4 O 2.854493 4.933897 4.231997 0.000000 5 H 3.745121 5.104451 4.334818 0.977917 0.000000 6 N 7.612007 7.021719 4.034542 4.815208 4.104778 7 N 5.596223 6.002674 4.018371 2.742880 1.924838 8 N 5.649544 6.195407 2.981033 2.948235 2.507540 9 N 2.566316 5.585925 5.311390 4.210927 5.164032 10 N 9.355678 11.598425 12.217517 11.763670 12.728749 11 C 6.848649 6.514663 4.475584 4.012959 3.153741 12 C 6.916660 6.800910 3.013186 4.248056 3.756278 13 C 4.689338 6.145497 2.789845 2.416797 2.489071 14 C 3.361190 4.916738 2.990700 1.376282 1.906064 15 C 3.715988 3.693171 2.420554 2.488238 2.935195 16 C 3.601105 2.338417 3.605846 2.808733 3.154514 17 C 4.698923 1.342407 3.993550 4.136323 4.378254 18 C 5.608497 2.405193 3.562429 5.051306 5.330999 19 C 5.812133 3.584106 2.341495 4.868412 5.123608 20 C 5.119543 4.061591 1.350569 3.804921 4.062289 21 C 2.868917 4.864742 3.252290 2.400294 3.206104 22 C 1.742603 5.003380 4.667243 2.913136 3.869775 23 C 1.714631 5.986753 7.055794 4.523122 5.441059 24 C 2.542986 6.107643 6.634231 4.952252 5.916328 25 C 3.989636 7.098105 7.672101 6.408794 7.374691 26 C 4.706477 8.060634 9.018464 7.374273 8.331491 27 C 6.081682 9.112544 10.053074 8.708657 9.671042 28 C 6.767405 9.314325 9.923386 9.180163 10.146020 29 C 6.299620 8.505733 8.723575 8.433631 9.385958 30 C 4.982918 7.369521 7.515849 7.048553 7.999976 31 C 8.198467 10.559883 11.175933 10.608396 11.573838 32 H 7.360600 6.779797 5.439362 4.591875 3.648233 33 H 7.421568 7.285870 2.759434 4.939690 4.600825 34 H 3.022051 2.592190 4.483359 2.429863 2.781085 35 H 6.231311 2.672178 4.491617 6.023298 6.351356 36 H 3.734843 5.608798 3.039367 3.327278 4.057636 37 H 2.446451 6.583798 8.092452 5.294198 6.157736 38 H 4.433836 8.163603 9.370945 7.229280 8.159256 39 H 6.779069 9.924461 11.073636 9.500581 10.453142 40 H 7.123301 8.915216 8.851156 9.049924 9.981616 41 H 4.918785 6.874251 6.579019 6.601326 7.521263 42 H 5.275760 6.505562 2.260646 3.352521 3.523879 43 H 4.703008 6.973786 3.833533 2.599849 2.704547 6 7 8 9 10 6 N 0.000000 7 N 2.252311 0.000000 8 N 2.186807 1.354668 0.000000 9 N 8.184102 6.621724 6.151235 0.000000 10 N 15.681136 14.238673 13.681859 7.618392 0.000000 11 C 1.354677 1.321081 2.090537 7.813722 15.413240 12 C 1.322467 2.200077 1.340690 7.195931 14.604138 13 C 3.609881 2.432701 1.452894 4.911373 12.369125 14 C 4.481139 2.871826 2.438675 3.779774 11.382595 15 C 4.926713 3.738724 3.287645 3.586627 10.941883 16 C 5.550082 4.224208 4.206878 3.991276 11.060388 17 C 6.150433 5.186690 5.149462 4.761848 11.237271 18 C 6.428438 5.862151 5.524158 5.009346 11.059107 19 C 5.680426 5.366198 4.757041 4.977219 11.295799 20 C 4.769356 4.270388 3.539580 4.481119 11.391537 21 C 5.780530 4.333623 3.761856 2.408442 9.953791 22 C 7.085780 5.394746 5.047687 1.301468 8.877383 23 C 9.194185 7.255918 7.183797 2.306864 7.768658 24 C 9.301887 7.567633 7.257862 1.376944 6.866000 25 C 10.628917 8.981067 8.587009 2.459193 5.390256 26 C 11.807159 10.040018 9.744824 3.736942 4.831834 27 C 13.040865 11.342272 10.981971 4.876444 3.509251 28 C 13.214929 11.691964 11.193965 5.074488 2.595237 29 C 12.181809 10.805310 10.209609 4.228920 3.510463 30 C 10.855477 9.431924 8.869721 2.845390 4.833229 31 C 14.573413 13.098180 12.564623 6.476474 1.159791 32 H 2.150476 2.100291 3.131221 8.565069 16.164019 33 H 2.150119 3.228136 2.129111 7.343418 14.526569 34 H 5.853155 4.201940 4.460164 4.102040 11.177038 35 H 7.467710 6.944362 6.606673 5.430437 10.758919 36 H 6.030853 4.880484 4.037370 2.570294 9.725806 37 H 10.054600 8.034040 8.076840 3.349663 7.731534 38 H 11.850373 9.953021 9.787392 4.090930 5.633239 39 H 13.950837 12.179309 11.880597 5.838993 3.490920 40 H 12.497833 11.280324 10.588998 4.861908 3.493138 41 H 10.078886 8.807532 8.150684 2.478411 5.649738 42 H 3.933203 3.307507 2.068397 4.962393 12.159554 43 H 4.154975 2.793117 2.085035 5.130888 12.479386 11 12 13 14 15 11 C 0.000000 12 C 2.092158 0.000000 13 C 3.480992 2.537418 0.000000 14 C 4.057257 3.614914 1.517758 0.000000 15 C 4.662038 4.124687 2.691161 1.570681 0.000000 16 C 5.049712 5.043631 3.894448 2.590592 1.479807 17 C 5.782873 5.747651 4.992586 3.828014 2.451823 18 C 6.360027 5.892202 5.311072 4.373047 2.813283 19 C 5.837632 4.978857 4.516245 3.893486 2.433467 20 C 4.888993 3.912942 3.184985 2.686305 1.470031 21 C 5.479272 4.794439 2.598792 1.469543 1.584042 22 C 6.612157 6.178153 3.885782 2.621240 2.680529 23 C 8.507215 8.408621 6.088444 4.794680 4.887637 24 C 8.798054 8.382192 6.045981 4.836341 4.719528 25 C 10.197216 9.653527 7.328637 6.190762 5.947851 26 C 11.284954 10.870356 8.493524 7.334536 7.187525 27 C 12.576113 12.063382 9.702479 8.585472 8.354984 28 C 12.883697 12.173562 9.895955 8.853015 8.476658 29 C 11.951621 11.107640 8.922968 7.939292 7.462636 30 C 10.587685 9.804365 7.595623 6.570100 6.132438 31 C 14.279852 13.510302 11.257045 10.248049 9.831871 32 H 1.080203 3.136216 4.463174 4.873813 5.430840 33 H 3.150208 1.079563 2.876744 4.063639 4.431562 34 H 5.116955 5.456677 4.160554 2.759514 2.219742 35 H 7.420920 6.942979 6.348358 5.372671 3.805409 36 H 5.952783 4.892964 2.757004 2.178426 2.211830 37 H 9.280723 9.332496 7.031587 5.735938 5.864780 38 H 11.217745 10.982124 8.579935 7.388730 7.383737 39 H 13.428849 12.998972 10.608283 9.477514 9.304196 40 H 12.375979 11.388679 9.316602 8.419486 7.843581 41 H 9.910727 8.999259 6.899731 5.948130 5.403765 42 H 4.145441 2.666268 1.086398 2.176399 2.905379 43 H 3.904058 3.175192 1.093001 2.120648 3.560888 16 17 18 19 20 16 C 0.000000 17 C 1.346399 0.000000 18 C 2.412866 1.449182 0.000000 19 C 2.772655 2.381076 1.350117 0.000000 20 C 2.440518 2.730526 2.350615 1.335755 0.000000 21 C 2.639626 3.732616 4.054889 3.638285 2.644948 22 C 3.100809 4.135043 4.640636 4.577993 3.861022 23 C 4.748718 5.590559 6.309178 6.614999 6.126474 24 C 4.819425 5.536540 5.946612 6.131939 5.729622 25 C 6.056293 6.587512 6.803187 7.013458 6.773112 26 C 7.171258 7.702888 8.028479 8.334862 8.100396 27 C 8.360196 8.780023 8.970075 9.279184 9.146578 28 C 8.592739 8.894573 8.856687 9.087394 9.061572 29 C 7.696606 7.957919 7.771157 7.899581 7.904224 30 C 6.388214 6.754425 6.668289 6.773052 6.673033 31 C 9.949551 10.175148 10.051638 10.286488 10.334601 32 H 5.578515 6.238035 6.942829 6.575196 5.731874 33 H 5.522806 6.137529 6.035451 4.945696 3.930613 34 H 1.082034 2.111733 3.398041 3.854522 3.429476 35 H 3.307181 2.186105 1.088457 2.159849 3.326935 36 H 3.478971 4.385718 4.370514 3.695251 2.711677 37 H 5.577236 6.363955 7.170118 7.581725 7.136650 38 H 7.269953 7.892136 8.399027 8.758029 8.443331 39 H 9.244586 9.674346 9.935624 10.295122 10.154441 40 H 8.157118 8.315512 7.942082 7.995340 8.094801 41 H 5.797203 6.124491 5.883753 5.863671 5.783298 42 H 4.304751 5.247012 5.269377 4.266090 2.962123 43 H 4.680918 5.880299 6.294737 5.549958 4.219309 21 22 23 24 25 21 C 0.000000 22 C 1.477153 0.000000 23 C 3.889246 2.423874 0.000000 24 C 3.612191 2.217250 1.367359 0.000000 25 C 4.863770 3.588606 2.539929 1.475897 0.000000 26 C 6.093497 4.721501 3.029759 2.508580 1.400429 27 C 7.278757 5.973955 4.411036 3.779783 2.421913 28 C 7.450191 6.309385 5.210518 4.270783 2.795020 29 C 6.490097 5.520763 4.950569 3.765075 2.421810 30 C 5.130569 4.135887 3.768301 2.485931 1.399889 31 C 8.828366 7.727490 6.621907 5.706215 4.230465 32 H 6.304980 7.325807 9.050346 9.461563 10.889512 33 H 5.010973 6.462659 8.797734 8.609900 9.786113 34 H 2.962565 3.079904 4.316049 4.690173 6.019532 35 H 4.885566 5.277315 6.696205 6.245425 6.910470 36 H 1.085143 2.128390 4.478821 3.909782 4.946446 37 H 4.932024 3.482960 1.080076 2.210874 2.943505 38 H 6.288635 4.841016 2.738707 2.738052 2.162304 39 H 8.220191 6.865897 5.072835 4.653786 3.404691 40 H 6.950833 6.156491 5.889949 4.632648 3.404650 41 H 4.480489 3.741656 4.033840 2.677736 2.146991 42 H 2.758371 4.154021 6.488014 6.216874 7.367279 43 H 3.076810 4.111409 6.090095 6.144404 7.429995 26 27 28 29 30 26 C 0.000000 27 C 1.385499 0.000000 28 C 2.408199 1.399635 0.000000 29 C 2.787589 2.425000 1.399015 0.000000 30 C 2.412719 2.787793 2.408279 1.386057 0.000000 31 C 3.720289 2.454083 1.435446 2.454699 3.721193 32 H 11.919408 13.236858 13.612965 12.730832 11.357110 33 H 11.056827 12.181251 12.176304 11.041187 9.793321 34 H 6.990255 8.252193 8.658467 7.906316 6.579232 35 H 8.089256 8.909477 8.703626 7.627894 6.657778 36 H 6.250210 7.318794 7.318954 6.247408 4.960182 37 H 2.923917 4.254137 5.283867 5.303705 4.304036 38 H 1.084356 2.131403 3.384877 3.871783 3.401476 39 H 2.147077 1.083965 2.156788 3.406798 3.871741 40 H 3.871655 3.406926 2.156191 1.084074 2.147689 41 H 3.391951 3.871096 3.392890 2.145206 1.083341 42 H 8.609909 9.730012 9.774222 8.704854 7.438299 43 H 8.498957 9.723557 10.003588 9.119326 7.804303 31 32 33 34 35 31 C 0.000000 32 H 15.022069 0.000000 33 H 13.465064 4.165620 0.000000 34 H 10.046663 5.512323 6.079420 0.000000 35 H 9.808750 7.970376 7.032296 4.190594 0.000000 36 H 8.636665 6.876040 4.876309 3.972011 5.134118 37 H 6.623878 9.745225 9.775788 5.018216 7.497458 38 H 4.583469 11.782912 11.262599 6.929057 8.530694 39 H 2.674934 14.052411 13.153491 9.056172 9.862460 40 H 2.676019 13.196870 11.227980 8.489845 7.721920 41 H 4.597153 10.724830 8.921451 6.142312 5.904529 42 H 11.081850 5.194618 2.573165 4.781402 6.252560 43 H 11.366350 4.810907 3.530150 4.758662 7.315559 36 37 38 39 40 36 H 0.000000 37 H 5.551283 0.000000 38 H 6.588945 2.281074 0.000000 39 H 8.308905 4.708387 2.454778 0.000000 40 H 6.577762 6.321359 4.955820 4.301700 0.000000 41 H 4.180395 4.774910 4.295211 4.955047 2.476678 42 H 2.493517 7.494850 8.824128 10.685837 8.982442 43 H 3.218097 6.969064 8.504704 10.575857 9.574977 41 42 43 41 H 0.000000 42 H 6.643243 0.000000 43 H 7.204038 1.776959 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3249910 0.0642612 0.0618946 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.0078465705 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2862.9737255113 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ 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-94797.chk" B after Tr= -0.000024 0.000017 -0.000012 Rot= 1.000000 -0.000000 0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36561243. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 2287. Iteration 1 A*A^-1 deviation from orthogonality is 2.05D-15 for 1226 241. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 2287. Iteration 1 A^-1*A deviation from orthogonality is 1.67D-15 for 2781 1253. Error on total polarization charges = 0.00838 SCF Done: E(RwB97XD) = -1754.31092692 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 0.000001456 -0.000000297 0.000000098 2 9 -0.000000095 -0.000002400 -0.000000099 3 9 -0.000001244 0.000001122 -0.000000124 4 8 0.000001480 0.000000630 0.000000043 5 1 0.000001638 0.000000653 0.000000251 6 7 0.000000377 0.000001909 0.000000127 7 7 0.000001194 0.000001335 0.000000166 8 7 0.000000557 0.000001753 0.000000152 9 7 0.000000116 0.000000005 0.000000060 10 7 -0.000001664 -0.000001377 -0.000000280 11 6 0.000001117 0.000001351 0.000000218 12 6 -0.000000017 0.000002032 0.000000015 13 6 0.000000497 0.000001813 0.000000122 14 6 0.000000488 0.000000645 0.000000102 15 6 -0.000000048 0.000000078 0.000000062 16 6 0.000000102 -0.000000834 -0.000000125 17 6 -0.000000571 -0.000001666 -0.000000183 18 6 -0.000001451 -0.000001226 -0.000000133 19 6 -0.000001782 -0.000000536 -0.000000112 20 6 -0.000001354 0.000000145 -0.000000085 21 6 -0.000000080 0.000000809 -0.000000165 22 6 0.000000674 0.000000100 0.000000171 23 6 0.000001410 -0.000000734 0.000000063 24 6 0.000000468 -0.000000473 0.000000031 25 6 0.000000071 -0.000000658 -0.000000048 26 6 0.000000584 -0.000001027 -0.000000028 27 6 0.000000041 -0.000001352 -0.000000091 28 6 -0.000000806 -0.000001051 -0.000000231 29 6 -0.000001192 -0.000000597 -0.000000272 30 6 -0.000000879 -0.000000504 -0.000000083 31 6 -0.000001298 -0.000001196 0.000000077 32 1 0.000001592 0.000001092 0.000000219 33 1 -0.000000664 0.000002394 0.000000124 34 1 0.000000867 -0.000001067 0.000000010 35 1 -0.000001921 -0.000002018 -0.000000236 36 1 -0.000000534 0.000001052 0.000000082 37 1 0.000001874 -0.000000993 0.000000062 38 1 0.000001272 -0.000001014 0.000000032 39 1 0.000000491 -0.000001396 -0.000000068 40 1 -0.000002069 -0.000000616 -0.000000177 41 1 -0.000001282 -0.000000288 -0.000000068 42 1 -0.000000299 0.000002073 0.000000095 43 1 0.000000883 0.000002330 0.000000222 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002400 RMS 0.000000961 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000543 RMS 0.000000118 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 29 DE= 5.23D-11 DEPred=-1.12D-11 R=-4.69D+00 Trust test=-4.69D+00 RLast= 4.01D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 ITU= 1 1 1 1 1 1 -1 1 0 Eigenvalues --- 0.00177 0.00206 0.00335 0.00902 0.01129 Eigenvalues --- 0.01234 0.01499 0.01540 0.01664 0.01798 Eigenvalues --- 0.01850 0.01893 0.01931 0.02054 0.02100 Eigenvalues --- 0.02113 0.02152 0.02158 0.02172 0.02192 Eigenvalues --- 0.02200 0.02213 0.02219 0.02239 0.02363 Eigenvalues --- 0.02432 0.02470 0.02507 0.02532 0.02597 Eigenvalues --- 0.02817 0.03253 0.04608 0.05044 0.05146 Eigenvalues --- 0.05440 0.05845 0.06480 0.06684 0.06822 Eigenvalues --- 0.07990 0.08215 0.09239 0.09983 0.12088 Eigenvalues --- 0.13057 0.15383 0.15851 0.15889 0.15956 Eigenvalues --- 0.15999 0.16001 0.16007 0.16057 0.16086 Eigenvalues --- 0.16553 0.17637 0.18374 0.20338 0.20694 Eigenvalues --- 0.21994 0.22458 0.22795 0.22918 0.23738 Eigenvalues --- 0.23922 0.24109 0.24584 0.24594 0.24921 Eigenvalues --- 0.25003 0.25098 0.25428 0.25925 0.27727 Eigenvalues --- 0.29097 0.29998 0.30409 0.31162 0.32471 Eigenvalues --- 0.33269 0.33553 0.34446 0.34740 0.34993 Eigenvalues --- 0.35085 0.35151 0.35255 0.35348 0.35403 Eigenvalues --- 0.35430 0.35446 0.35593 0.35747 0.35821 Eigenvalues --- 0.35978 0.36011 0.36938 0.40156 0.40738 Eigenvalues --- 0.41966 0.42538 0.44083 0.45827 0.46488 Eigenvalues --- 0.46687 0.47841 0.48131 0.48843 0.50107 Eigenvalues --- 0.50408 0.51034 0.51544 0.52339 0.53376 Eigenvalues --- 0.54657 0.56304 0.56824 0.57938 0.60372 Eigenvalues --- 0.64358 0.69145 1.28489 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 29 28 27 26 25 24 23 22 21 20 RFO step: Lambda=-3.31878034D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.76753137D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00007567 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29304 0.00000 0.00000 -0.00000 -0.00000 3.29304 R2 3.24018 0.00000 0.00000 0.00000 0.00000 3.24018 R3 2.53678 -0.00000 0.00000 0.00000 0.00000 2.53678 R4 2.55221 0.00000 0.00000 -0.00000 -0.00000 2.55220 R5 1.84800 -0.00000 0.00000 0.00000 0.00000 1.84800 R6 2.60080 -0.00000 0.00000 0.00000 0.00000 2.60080 R7 2.55997 0.00000 0.00000 -0.00000 -0.00000 2.55997 R8 2.49910 -0.00000 0.00000 0.00000 0.00000 2.49910 R9 2.55995 -0.00000 0.00000 -0.00000 -0.00000 2.55995 R10 2.49648 -0.00000 0.00000 0.00000 0.00000 2.49648 R11 2.53354 0.00000 0.00000 -0.00000 -0.00000 2.53354 R12 2.74557 0.00000 0.00000 0.00000 0.00000 2.74557 R13 2.45942 0.00000 0.00000 0.00000 0.00000 2.45942 R14 2.60205 -0.00000 0.00000 -0.00000 -0.00000 2.60205 R15 2.19169 -0.00000 0.00000 -0.00000 -0.00000 2.19169 R16 2.04129 -0.00000 0.00000 0.00000 0.00000 2.04129 R17 2.04008 -0.00000 0.00000 0.00000 0.00000 2.04008 R18 2.86815 0.00000 0.00000 -0.00000 -0.00000 2.86815 R19 2.05300 -0.00000 0.00000 0.00000 0.00000 2.05300 R20 2.06547 -0.00000 0.00000 0.00000 0.00000 2.06547 R21 2.96816 0.00000 0.00000 -0.00001 -0.00001 2.96815 R22 2.77703 0.00000 0.00000 0.00000 0.00000 2.77704 R23 2.79643 0.00000 0.00000 0.00000 0.00000 2.79643 R24 2.77796 -0.00000 0.00000 0.00000 0.00000 2.77796 R25 2.99341 -0.00000 0.00000 -0.00000 -0.00000 2.99341 R26 2.54433 -0.00000 0.00000 -0.00000 -0.00000 2.54433 R27 2.04475 0.00000 0.00000 -0.00000 -0.00000 2.04475 R28 2.73856 0.00000 0.00000 0.00000 0.00000 2.73856 R29 2.55135 0.00000 0.00000 -0.00000 -0.00000 2.55135 R30 2.05689 -0.00000 0.00000 -0.00000 -0.00000 2.05689 R31 2.52421 0.00000 0.00000 -0.00000 -0.00000 2.52421 R32 2.79141 0.00000 0.00000 -0.00000 -0.00000 2.79141 R33 2.05062 -0.00000 0.00000 0.00000 0.00000 2.05062 R34 2.58393 0.00000 0.00000 0.00000 0.00000 2.58394 R35 2.04105 -0.00000 0.00000 0.00000 0.00000 2.04105 R36 2.78904 -0.00000 0.00000 0.00000 0.00000 2.78904 R37 2.64643 0.00000 0.00000 0.00000 0.00000 2.64643 R38 2.64541 0.00000 0.00000 -0.00000 -0.00000 2.64541 R39 2.61821 0.00000 0.00000 -0.00000 -0.00000 2.61821 R40 2.04914 -0.00000 0.00000 0.00000 0.00000 2.04914 R41 2.64493 0.00000 0.00000 0.00000 0.00000 2.64493 R42 2.04840 -0.00000 0.00000 0.00000 0.00000 2.04840 R43 2.64376 0.00000 0.00000 -0.00000 -0.00000 2.64376 R44 2.71260 0.00000 0.00000 0.00000 0.00000 2.71260 R45 2.61927 -0.00000 0.00000 0.00000 0.00000 2.61927 R46 2.04860 0.00000 0.00000 0.00000 0.00000 2.04860 R47 2.04722 -0.00000 0.00000 0.00000 0.00000 2.04722 A1 1.55382 0.00000 0.00000 0.00000 0.00000 1.55382 A2 1.86580 -0.00000 0.00000 -0.00001 -0.00001 1.86579 A3 1.79398 -0.00000 0.00000 -0.00000 -0.00000 1.79398 A4 1.79334 -0.00000 0.00000 -0.00000 -0.00000 1.79334 A5 1.90975 0.00000 0.00000 0.00000 0.00000 1.90975 A6 2.09552 -0.00000 0.00000 0.00000 0.00000 2.09552 A7 2.27767 0.00000 0.00000 -0.00000 -0.00000 2.27767 A8 1.94989 0.00000 0.00000 0.00000 0.00000 1.94989 A9 2.00092 0.00000 0.00000 0.00000 0.00000 2.00092 A10 2.15845 0.00000 0.00000 -0.00000 -0.00000 2.15845 A11 2.12382 -0.00000 0.00000 0.00000 0.00000 2.12382 A12 1.92676 0.00000 0.00000 0.00000 0.00000 1.92676 A13 2.21229 0.00000 0.00000 -0.00000 -0.00000 2.21229 A14 2.14413 -0.00000 0.00000 0.00000 0.00000 2.14414 A15 1.92572 -0.00000 0.00000 -0.00000 -0.00000 1.92572 A16 1.88882 -0.00000 0.00000 -0.00000 -0.00000 1.88881 A17 1.90501 0.00000 0.00000 0.00000 0.00000 1.90501 A18 1.96050 0.00000 0.00000 -0.00000 -0.00000 1.96050 A19 1.87661 -0.00000 0.00000 0.00000 0.00000 1.87662 A20 1.90664 -0.00000 0.00000 -0.00000 -0.00000 1.90664 A21 1.97503 -0.00000 0.00000 -0.00000 -0.00000 1.97503 A22 2.00789 -0.00000 0.00000 -0.00000 -0.00000 2.00789 A23 2.00664 -0.00000 0.00000 -0.00000 -0.00000 2.00663 A24 2.11579 0.00000 0.00000 0.00000 0.00000 2.11580 A25 2.11004 0.00000 0.00000 0.00001 0.00001 2.11004 A26 2.02853 -0.00000 0.00000 0.00000 0.00000 2.02854 A27 2.16575 0.00000 0.00000 -0.00000 -0.00000 2.16575 A28 1.94870 0.00000 0.00000 -0.00000 -0.00000 1.94870 A29 2.07590 -0.00000 0.00000 0.00001 0.00001 2.07591 A30 2.09365 0.00000 0.00000 -0.00001 -0.00001 2.09364 A31 2.09916 0.00000 0.00000 -0.00000 -0.00000 2.09915 A32 2.08197 -0.00000 0.00000 0.00000 0.00000 2.08197 A33 2.10193 -0.00000 0.00000 0.00000 0.00000 2.10193 A34 2.10913 0.00000 0.00000 -0.00000 -0.00000 2.10913 A35 2.07591 0.00000 0.00000 0.00000 0.00000 2.07591 A36 2.08196 -0.00000 0.00000 0.00000 0.00000 2.08196 A37 2.03346 -0.00000 0.00000 -0.00000 -0.00000 2.03346 A38 2.06421 -0.00000 0.00000 0.00000 0.00000 2.06421 A39 2.16991 0.00000 0.00000 -0.00000 -0.00000 2.16991 A40 2.13159 0.00000 0.00000 0.00000 0.00000 2.13159 A41 2.06231 0.00000 0.00000 0.00000 0.00000 2.06231 A42 2.11704 0.00000 0.00000 0.00000 0.00000 2.11704 A43 2.09820 -0.00000 0.00000 -0.00001 -0.00001 2.09819 A44 2.19272 0.00000 0.00000 0.00001 0.00001 2.19273 A45 2.02819 0.00000 0.00000 -0.00000 -0.00000 2.02819 A46 2.13288 -0.00000 0.00000 0.00000 0.00000 2.13288 A47 1.92906 0.00000 0.00000 -0.00000 -0.00000 1.92906 A48 1.94456 -0.00000 0.00000 -0.00000 -0.00000 1.94456 A49 1.99223 -0.00000 0.00000 -0.00000 -0.00000 1.99223 A50 2.19576 0.00000 0.00000 0.00000 0.00000 2.19577 A51 2.09509 -0.00000 0.00000 -0.00000 -0.00000 2.09509 A52 1.93201 -0.00000 0.00000 -0.00000 -0.00000 1.93201 A53 2.10273 0.00000 0.00000 -0.00000 -0.00000 2.10273 A54 2.24839 -0.00000 0.00000 0.00000 0.00000 2.24839 A55 1.99678 0.00000 0.00000 -0.00000 -0.00000 1.99678 A56 2.07776 -0.00000 0.00000 -0.00000 -0.00000 2.07776 A57 2.20861 0.00000 0.00000 0.00000 0.00000 2.20861 A58 2.11876 0.00000 0.00000 0.00000 0.00000 2.11876 A59 2.08765 -0.00000 0.00000 -0.00000 -0.00000 2.08764 A60 2.07678 0.00000 0.00000 -0.00000 -0.00000 2.07678 A61 2.10771 -0.00000 0.00000 0.00000 0.00000 2.10771 A62 2.10200 0.00000 0.00000 0.00000 0.00000 2.10200 A63 2.07341 -0.00000 0.00000 -0.00000 -0.00000 2.07341 A64 2.08894 -0.00000 0.00000 0.00000 0.00000 2.08894 A65 2.09960 0.00000 0.00000 -0.00000 -0.00000 2.09960 A66 2.09463 0.00000 0.00000 -0.00000 -0.00000 2.09463 A67 2.09625 0.00000 0.00000 -0.00000 -0.00000 2.09625 A68 2.09265 0.00000 0.00000 0.00000 0.00000 2.09265 A69 2.09428 -0.00000 0.00000 -0.00000 -0.00000 2.09428 A70 2.08913 -0.00000 0.00000 0.00000 0.00000 2.08913 A71 2.09442 0.00000 0.00000 -0.00000 -0.00000 2.09442 A72 2.09963 0.00000 0.00000 -0.00000 -0.00000 2.09963 A73 2.10754 0.00000 0.00000 0.00000 0.00000 2.10754 A74 2.07912 -0.00000 0.00000 0.00000 0.00000 2.07912 A75 2.09653 -0.00000 0.00000 -0.00000 -0.00000 2.09653 A76 3.14130 0.00000 0.00000 0.00000 0.00000 3.14130 A77 3.14161 -0.00000 0.00000 -0.00000 -0.00000 3.14160 D1 0.00755 0.00000 0.00000 0.00000 0.00000 0.00755 D2 3.13403 0.00000 0.00000 0.00003 0.00003 3.13406 D3 -0.00857 -0.00000 0.00000 -0.00000 -0.00000 -0.00857 D4 3.12222 -0.00000 0.00000 -0.00000 -0.00000 3.12222 D5 -0.84981 0.00000 0.00000 -0.00003 -0.00003 -0.84984 D6 1.68635 0.00000 0.00000 -0.00003 -0.00003 1.68632 D7 2.90929 -0.00000 0.00000 -0.00004 -0.00004 2.90926 D8 -0.00811 -0.00000 0.00000 0.00000 0.00000 -0.00811 D9 3.13417 -0.00000 0.00000 0.00000 0.00000 3.13417 D10 0.00724 -0.00000 0.00000 -0.00000 -0.00000 0.00724 D11 -3.13090 0.00000 0.00000 0.00000 0.00000 -3.13090 D12 -0.00063 -0.00000 0.00000 -0.00000 -0.00000 -0.00063 D13 3.11945 -0.00000 0.00000 0.00000 0.00000 3.11945 D14 0.00553 0.00000 0.00000 0.00000 0.00000 0.00553 D15 -3.13674 0.00000 0.00000 0.00000 0.00000 -3.13673 D16 -0.00442 0.00000 0.00000 0.00000 0.00000 -0.00442 D17 3.13389 -0.00000 0.00000 -0.00000 -0.00000 3.13389 D18 -3.12152 0.00000 0.00000 -0.00000 -0.00000 -3.12153 D19 0.01678 0.00000 0.00000 -0.00001 -0.00001 0.01678 D20 -0.84184 0.00000 0.00000 0.00003 0.00003 -0.84181 D21 -2.99328 0.00000 0.00000 0.00004 0.00004 -2.99324 D22 1.21664 0.00000 0.00000 0.00004 0.00004 1.21668 D23 2.27306 0.00000 0.00000 0.00004 0.00004 2.27310 D24 0.12163 0.00000 0.00000 0.00004 0.00004 0.12167 D25 -1.95164 -0.00000 0.00000 0.00004 0.00004 -1.95160 D26 -0.00427 -0.00000 0.00000 -0.00001 -0.00001 -0.00428 D27 -3.13171 -0.00000 0.00000 -0.00003 -0.00003 -3.13174 D28 -0.00262 0.00000 0.00000 0.00000 0.00000 -0.00262 D29 -3.13489 0.00000 0.00000 0.00001 0.00001 -3.13487 D30 1.17193 0.00000 0.00000 0.00001 0.00001 1.17194 D31 -1.32245 0.00000 0.00000 0.00002 0.00002 -1.32243 D32 -2.62784 0.00000 0.00000 0.00001 0.00001 -2.62783 D33 -3.00211 -0.00000 0.00000 0.00001 0.00001 -3.00211 D34 0.78669 0.00000 0.00000 0.00001 0.00001 0.78670 D35 -0.51870 0.00000 0.00000 0.00001 0.00001 -0.51869 D36 -0.90393 -0.00000 0.00000 0.00001 0.00001 -0.90392 D37 2.88488 0.00000 0.00000 0.00001 0.00001 2.88489 D38 1.57949 0.00000 0.00000 0.00001 0.00001 1.57950 D39 -0.03446 0.00000 0.00000 -0.00001 -0.00001 -0.03447 D40 -2.58445 0.00000 0.00000 -0.00001 -0.00001 -2.58446 D41 2.44868 0.00000 0.00000 -0.00001 -0.00001 2.44867 D42 -0.10131 0.00000 0.00000 -0.00002 -0.00002 -0.10133 D43 0.07858 -0.00000 0.00000 0.00000 0.00000 0.07858 D44 2.67211 -0.00000 0.00000 0.00001 0.00001 2.67212 D45 -2.39380 -0.00000 0.00000 0.00000 0.00000 -2.39380 D46 0.19974 -0.00000 0.00000 0.00001 0.00001 0.19974 D47 -2.89632 -0.00000 0.00000 -0.00002 -0.00002 -2.89634 D48 0.26216 -0.00000 0.00000 -0.00002 -0.00002 0.26214 D49 -0.27479 -0.00000 0.00000 -0.00001 -0.00001 -0.27480 D50 2.88370 -0.00000 0.00000 -0.00001 -0.00001 2.88368 D51 2.28131 -0.00000 0.00000 -0.00002 -0.00002 2.28129 D52 -0.84339 -0.00000 0.00000 -0.00002 -0.00002 -0.84341 D53 0.05889 -0.00000 0.00000 0.00002 0.00002 0.05891 D54 3.08811 0.00000 0.00000 0.00002 0.00002 3.08814 D55 -2.51434 0.00000 0.00000 0.00002 0.00002 -2.51432 D56 0.51489 0.00000 0.00000 0.00002 0.00002 0.51491 D57 1.21944 0.00000 0.00000 0.00002 0.00002 1.21946 D58 -2.03452 0.00000 0.00000 0.00002 0.00002 -2.03450 D59 -0.22433 -0.00000 0.00000 0.00000 0.00000 -0.22433 D60 -2.56578 -0.00000 0.00000 0.00000 0.00000 -2.56577 D61 2.28271 -0.00000 0.00000 -0.00001 -0.00001 2.28270 D62 -0.05874 -0.00000 0.00000 -0.00001 -0.00001 -0.05874 D63 3.13203 0.00000 0.00000 0.00000 0.00000 3.13203 D64 -0.20394 -0.00000 0.00000 0.00000 0.00000 -0.20393 D65 -0.02665 -0.00000 0.00000 0.00000 0.00000 -0.02665 D66 2.92057 -0.00000 0.00000 0.00000 0.00000 2.92057 D67 -2.83768 -0.00000 0.00000 0.00000 0.00000 -2.83768 D68 0.48450 -0.00000 0.00000 0.00001 0.00001 0.48450 D69 0.49456 0.00000 0.00000 0.00000 0.00000 0.49456 D70 -2.46645 0.00000 0.00000 0.00001 0.00001 -2.46644 D71 -0.25981 -0.00000 0.00000 -0.00000 -0.00000 -0.25981 D72 2.68904 -0.00000 0.00000 -0.00000 -0.00000 2.68904 D73 2.77082 0.00000 0.00000 -0.00001 -0.00001 2.77081 D74 -0.25482 -0.00000 0.00000 -0.00001 -0.00001 -0.25483 D75 -0.06912 -0.00000 0.00000 -0.00008 -0.00008 -0.06920 D76 3.05654 0.00000 0.00000 -0.00004 -0.00004 3.05649 D77 1.26326 -0.00000 0.00000 -0.00008 -0.00008 1.26318 D78 -1.89427 0.00000 0.00000 -0.00005 -0.00005 -1.89431 D79 -2.68464 -0.00000 0.00000 -0.00008 -0.00008 -2.68472 D80 0.44102 0.00000 0.00000 -0.00005 -0.00005 0.44097 D81 0.00826 -0.00000 0.00000 -0.00000 -0.00000 0.00826 D82 3.13970 -0.00000 0.00000 -0.00001 -0.00001 3.13969 D83 -3.12139 0.00000 0.00000 -0.00000 -0.00000 -3.12139 D84 0.01005 -0.00000 0.00000 -0.00001 -0.00001 0.01004 D85 -2.95309 -0.00000 0.00000 -0.00008 -0.00008 -2.95317 D86 0.18896 -0.00000 0.00000 -0.00007 -0.00007 0.18889 D87 0.19907 -0.00000 0.00000 -0.00007 -0.00007 0.19901 D88 -2.94206 -0.00000 0.00000 -0.00006 -0.00006 -2.94211 D89 -3.13229 0.00000 0.00000 0.00001 0.00001 -3.13228 D90 0.02182 0.00000 0.00000 -0.00000 -0.00000 0.02182 D91 0.00884 0.00000 0.00000 0.00000 0.00000 0.00885 D92 -3.12023 -0.00000 0.00000 -0.00001 -0.00001 -3.12024 D93 3.13425 -0.00000 0.00000 -0.00001 -0.00001 3.13425 D94 -0.00632 -0.00000 0.00000 -0.00001 -0.00001 -0.00632 D95 -0.00689 -0.00000 0.00000 0.00000 0.00000 -0.00689 D96 3.13573 -0.00000 0.00000 0.00000 0.00000 3.13573 D97 -0.00478 -0.00000 0.00000 -0.00000 -0.00000 -0.00478 D98 -3.14010 -0.00000 0.00000 -0.00001 -0.00001 -3.14010 D99 3.12450 0.00000 0.00000 0.00001 0.00001 3.12451 D100 -0.01082 0.00000 0.00000 0.00000 0.00000 -0.01082 D101 -0.00135 0.00000 0.00000 0.00000 0.00000 -0.00135 D102 -3.13954 -0.00000 0.00000 -0.00000 -0.00000 -3.13954 D103 3.13399 0.00000 0.00000 0.00000 0.00000 3.13399 D104 -0.00420 -0.00000 0.00000 0.00000 0.00000 -0.00420 D105 0.00328 0.00000 0.00000 0.00000 0.00000 0.00328 D106 -3.14003 -0.00000 0.00000 -0.00000 -0.00000 -3.14003 D107 3.14146 0.00000 0.00000 0.00001 0.00001 3.14147 D108 -0.00185 0.00000 0.00000 0.00000 0.00000 -0.00185 D109 0.00090 -0.00000 0.00000 -0.00000 -0.00000 0.00090 D110 3.14146 -0.00000 0.00000 -0.00000 -0.00000 3.14146 D111 -3.13897 0.00000 0.00000 0.00000 0.00000 -3.13897 D112 0.00159 0.00000 0.00000 -0.00000 -0.00000 0.00159 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000437 0.000006 NO RMS Displacement 0.000076 0.000004 NO Predicted change in Energy=-9.696461D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.698589 5.255631 7.297016 2 9 0 -1.098354 8.020783 3.889210 3 9 0 3.916353 9.708283 4.006332 4 8 0 3.114822 5.639107 4.848457 5 1 0 3.293445 5.419490 3.912410 6 7 0 5.245591 7.458561 0.932361 7 7 0 4.379169 6.034038 2.446612 8 7 0 4.970330 7.082110 3.068863 9 7 0 2.057570 7.509872 8.469834 10 7 0 -0.507676 9.397714 15.390489 11 6 0 4.568141 6.309442 1.168450 12 6 0 5.475856 7.918214 2.150810 13 6 0 4.955352 7.170385 4.518997 14 6 0 3.553399 6.928336 5.047699 15 6 0 2.441467 8.032658 4.942323 16 6 0 1.081356 7.560643 4.600075 17 6 0 0.135985 8.437618 4.212805 18 6 0 0.376331 9.857340 4.376367 19 6 0 1.664903 10.258598 4.339093 20 6 0 2.680422 9.398530 4.454174 21 6 0 3.101068 7.551032 6.299581 22 6 0 2.320463 6.882257 7.360417 23 6 0 1.044179 5.475830 8.866481 24 6 0 1.333874 6.725487 9.339879 25 6 0 0.939476 7.282821 10.648352 26 6 0 0.403308 6.470819 11.655515 27 6 0 0.027262 7.009793 12.875229 28 6 0 0.189773 8.380497 13.107049 29 6 0 0.730990 9.201234 12.111701 30 6 0 1.101490 8.651337 10.894533 31 6 0 -0.195944 8.943298 14.369977 32 1 0 4.204423 5.657473 0.387756 33 1 0 5.989693 8.831494 2.410324 34 1 0 0.851278 6.506356 4.679711 35 1 0 -0.454294 10.488379 4.687155 36 1 0 3.741185 8.326408 6.707721 37 1 0 0.481575 4.685497 9.341262 38 1 0 0.285988 5.404520 11.497174 39 1 0 -0.385677 6.374066 13.650027 40 1 0 0.857451 10.262429 12.293602 41 1 0 1.521156 9.280544 10.118900 42 1 0 5.341376 8.145076 4.803998 43 1 0 5.601854 6.391998 4.932275 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.204046 0.000000 3 F 5.964326 5.292321 0.000000 4 O 2.854507 4.933901 4.232000 0.000000 5 H 3.745127 5.104425 4.334810 0.977918 0.000000 6 N 7.612027 7.021730 4.034529 4.815225 4.104798 7 N 5.596235 6.002624 4.018333 2.742883 1.924845 8 N 5.649566 6.195402 2.981024 2.948241 2.507552 9 N 2.566315 5.585964 5.311397 4.210928 5.164030 10 N 9.355680 11.598458 12.217508 11.763675 12.728750 11 C 6.848662 6.514629 4.475547 4.012971 3.153756 12 C 6.916685 6.800940 3.013198 4.248071 3.756297 13 C 4.689369 6.145499 2.789851 2.416797 2.489079 14 C 3.361203 4.916741 2.990700 1.376284 1.906062 15 C 3.715956 3.693172 2.420555 2.488233 2.935172 16 C 3.601048 2.338417 3.605842 2.808732 3.154481 17 C 4.698843 1.342407 3.993545 4.136325 4.378228 18 C 5.608412 2.405194 3.562429 5.051306 5.330977 19 C 5.812067 3.584104 2.341496 4.868410 5.123589 20 C 5.119508 4.061591 1.350568 3.804921 4.062273 21 C 2.868918 4.864740 3.252294 2.400293 3.206098 22 C 1.742602 5.003381 4.667245 2.913138 3.869773 23 C 1.714631 5.986690 7.055784 4.523134 5.441066 24 C 2.542987 6.107643 6.634229 4.952259 5.916331 25 C 3.989637 7.098122 7.672098 6.408799 7.374693 26 C 4.706479 8.060574 9.018462 7.374285 8.331498 27 C 6.081684 9.112499 10.053070 8.708667 9.671047 28 C 6.767407 9.314356 9.923380 9.180168 10.146021 29 C 6.299621 8.505840 8.723568 8.433630 9.385954 30 C 4.982918 7.369631 7.515843 7.048551 7.999972 31 C 8.198470 10.559917 11.175925 10.608401 11.573839 32 H 7.360608 6.779739 5.439314 4.591886 3.648246 33 H 7.421599 7.285929 2.759482 4.939707 4.600846 34 H 3.022009 2.592189 4.483353 2.429862 2.781044 35 H 6.231207 2.672183 4.491617 6.023292 6.351332 36 H 3.734855 5.608791 3.039369 3.327278 4.057635 37 H 2.446450 6.583705 8.092438 5.294210 6.157743 38 H 4.433840 8.163476 9.370946 7.229299 8.159269 39 H 6.779072 9.924371 11.073632 9.500594 10.453150 40 H 7.123301 8.915377 8.851147 9.049918 9.981609 41 H 4.918785 6.874436 6.579013 6.601319 7.521255 42 H 5.275787 6.505567 2.260659 3.352521 3.523885 43 H 4.703064 6.973787 3.833540 2.599846 2.704561 6 7 8 9 10 6 N 0.000000 7 N 2.252311 0.000000 8 N 2.186807 1.354667 0.000000 9 N 8.184107 6.621716 6.151231 0.000000 10 N 15.681130 14.238663 13.681850 7.618391 0.000000 11 C 1.354677 1.321081 2.090536 7.813719 15.413232 12 C 1.322467 2.200077 1.340689 7.195936 14.604132 13 C 3.609880 2.432704 1.452895 4.911365 12.369115 14 C 4.481145 2.871815 2.438674 3.779775 11.382594 15 C 4.926712 3.738682 3.287634 3.586645 10.941892 16 C 5.550080 4.224156 4.206866 3.991317 11.060420 17 C 6.150442 5.186641 5.149456 4.761880 11.237290 18 C 6.428454 5.862108 5.524156 5.009355 11.059095 19 C 5.680437 5.366156 4.757038 4.977218 11.295776 20 C 4.769354 4.270346 3.539571 4.481127 11.391530 21 C 5.780535 4.333611 3.761857 2.408439 9.953786 22 C 7.085789 5.394741 5.047690 1.301468 8.877383 23 C 9.194202 7.255927 7.183813 2.306864 7.768662 24 C 9.301897 7.567632 7.257867 1.376944 6.866002 25 C 10.628922 8.981063 8.587009 2.459192 5.390258 26 C 11.807174 10.040027 9.744842 3.736947 4.831836 27 C 13.040876 11.342278 10.981984 4.876447 3.509252 28 C 13.214927 11.691956 11.193959 5.074487 2.595238 29 C 12.181796 10.805290 10.209584 4.228914 3.510462 30 C 10.855467 9.431904 8.869696 2.845381 4.833229 31 C 14.573409 13.098171 12.564616 6.476474 1.159791 32 H 2.150475 2.100291 3.131220 8.565066 16.164011 33 H 2.150118 3.228136 2.129112 7.343428 14.526564 34 H 5.853145 4.201884 4.460147 4.102099 11.177095 35 H 7.467729 6.944318 6.606670 5.430435 10.758891 36 H 6.030852 4.880475 4.037370 2.570279 9.725789 37 H 10.054618 8.034053 8.076860 3.349663 7.731542 38 H 11.850401 9.953045 9.787430 4.090941 5.633240 39 H 13.950854 12.179323 11.880622 5.838999 3.490922 40 H 12.497810 11.280293 10.588957 4.861898 3.493137 41 H 10.078866 8.807500 8.150640 2.478394 5.649737 42 H 3.933198 3.307505 2.068396 4.962380 12.159535 43 H 4.154972 2.793137 2.085037 5.130879 12.479380 11 12 13 14 15 11 C 0.000000 12 C 2.092157 0.000000 13 C 3.480994 2.537416 0.000000 14 C 4.057253 3.614923 1.517757 0.000000 15 C 4.662009 4.124701 2.691159 1.570676 0.000000 16 C 5.049675 5.043647 3.894446 2.590593 1.479808 17 C 5.782840 5.747680 4.992587 3.828015 2.451823 18 C 6.359999 5.892238 5.311073 4.373044 2.813282 19 C 5.837602 4.978890 4.516245 3.893480 2.433464 20 C 4.888960 3.912962 3.184986 2.686302 1.470033 21 C 5.479266 4.794449 2.598796 1.469545 1.584042 22 C 6.612158 6.178165 3.885786 2.621244 2.680531 23 C 8.507226 8.408641 6.088466 4.794690 4.887617 24 C 8.798058 8.382203 6.045986 4.836346 4.719530 25 C 10.197216 9.653532 7.328635 6.190764 5.947857 26 C 11.284964 10.870378 8.493550 7.334550 7.187516 27 C 12.576119 12.063398 9.702499 8.585482 8.354977 28 C 12.883692 12.173560 9.895947 8.853015 8.476667 29 C 11.951607 11.107621 8.922933 7.939280 7.462659 30 C 10.587674 9.804348 7.595586 6.570088 6.132464 31 C 14.279846 13.510298 11.257036 10.248048 9.831880 32 H 1.080203 3.136216 4.463176 4.873807 5.430801 33 H 3.150207 1.079563 2.876741 4.063654 4.431598 34 H 5.116913 5.456684 4.160551 2.759518 2.219744 35 H 7.420893 6.943016 6.348356 5.372663 3.805405 36 H 5.952775 4.892969 2.757010 2.178426 2.211829 37 H 9.280737 9.332518 7.031614 5.735949 5.864753 38 H 11.217765 10.982163 8.579988 7.388756 7.383717 39 H 13.428859 12.998998 10.608319 9.477530 9.304181 40 H 12.375958 11.388645 9.316545 8.419467 7.843615 41 H 9.910708 8.999225 6.899666 5.948107 5.403809 42 H 4.145437 2.666263 1.086399 2.176398 2.905382 43 H 3.904069 3.175179 1.093001 2.120649 3.560887 16 17 18 19 20 16 C 0.000000 17 C 1.346399 0.000000 18 C 2.412867 1.449183 0.000000 19 C 2.772652 2.381073 1.350117 0.000000 20 C 2.440518 2.730526 2.350617 1.335754 0.000000 21 C 2.639631 3.732611 4.054874 3.638269 2.644943 22 C 3.100820 4.135039 4.640616 4.577972 3.861017 23 C 4.748689 5.590501 6.309103 6.614938 6.126445 24 C 4.819439 5.536534 5.946582 6.131909 5.729613 25 C 6.056317 6.587520 6.803167 7.013433 6.773106 26 C 7.171241 7.702836 8.028402 8.334801 8.100374 27 C 8.360188 8.779983 8.970007 9.279128 9.146557 28 C 8.592770 8.894590 8.856674 9.087372 9.061566 29 C 7.696676 7.957995 7.771206 7.899597 7.904235 30 C 6.388288 6.754507 6.668342 6.773073 6.673047 31 C 9.949584 10.175167 10.051627 10.286466 10.334595 32 H 5.578461 6.237980 6.942780 6.575149 5.731827 33 H 5.522847 6.137587 6.035521 4.945764 3.930664 34 H 1.082034 2.111733 3.398041 3.854520 3.429476 35 H 3.307181 2.186106 1.088457 2.159848 3.326936 36 H 3.478973 4.385708 4.370492 3.695226 2.711666 37 H 5.577191 6.363876 7.170022 7.581649 7.136613 38 H 7.269900 7.892034 8.398908 8.757944 8.443298 39 H 9.244555 9.674272 9.935523 10.295045 10.154411 40 H 8.157215 8.315632 7.942177 7.995386 8.094824 41 H 5.797320 6.124638 5.883877 5.863738 5.783333 42 H 4.304755 5.247017 5.269382 4.266095 2.962127 43 H 4.680917 5.880300 6.294738 5.549959 4.219310 21 22 23 24 25 21 C 0.000000 22 C 1.477152 0.000000 23 C 3.889246 2.423874 0.000000 24 C 3.612189 2.217251 1.367360 0.000000 25 C 4.863766 3.588606 2.539930 1.475898 0.000000 26 C 6.093504 4.721507 3.029757 2.508581 1.400429 27 C 7.278762 5.973959 4.411035 3.779784 2.421913 28 C 7.450186 6.309385 5.210520 4.270784 2.795020 29 C 6.490082 5.520758 4.950573 3.765075 2.421810 30 C 5.130552 4.135881 3.768306 2.485931 1.399889 31 C 8.828362 7.727490 6.621911 5.706217 4.230467 32 H 6.304969 7.325804 9.050354 9.461565 10.889512 33 H 5.010993 6.462677 8.797758 8.609915 9.786122 34 H 2.962580 3.079934 4.316044 4.690211 6.019581 35 H 4.885543 5.277283 6.696106 6.245377 6.910432 36 H 1.085143 2.128388 4.478826 3.909776 4.946435 37 H 4.932023 3.482960 1.080076 2.210876 2.943510 38 H 6.288653 4.841028 2.738701 2.738054 2.162304 39 H 8.220201 6.865904 5.072833 4.653787 3.404691 40 H 6.950811 6.156482 5.889954 4.632647 3.404650 41 H 4.480461 3.741644 4.033846 2.677736 2.146991 42 H 2.758376 4.154023 6.488031 6.216874 7.367271 43 H 3.076819 4.111418 6.090135 6.144416 7.429998 26 27 28 29 30 26 C 0.000000 27 C 1.385499 0.000000 28 C 2.408199 1.399635 0.000000 29 C 2.787588 2.424999 1.399015 0.000000 30 C 2.412719 2.787793 2.408279 1.386057 0.000000 31 C 3.720290 2.454084 1.435447 2.454699 3.721194 32 H 11.919412 13.236859 13.612961 12.730823 11.357103 33 H 11.056854 12.181273 12.176305 11.041167 9.793303 34 H 6.990263 8.252210 8.658523 7.906409 6.579329 35 H 8.089148 8.909378 8.703597 7.627943 6.657832 36 H 6.250224 7.318802 7.318938 6.247367 4.960138 37 H 2.923912 4.254136 5.283874 5.303717 4.304048 38 H 1.084356 2.131403 3.384877 3.871783 3.401476 39 H 2.147077 1.083965 2.156788 3.406798 3.871741 40 H 3.871655 3.406926 2.156191 1.084074 2.147689 41 H 3.391950 3.871096 3.392890 2.145205 1.083341 42 H 8.609932 9.730028 9.774206 8.704806 7.438249 43 H 8.499003 9.723594 10.003584 9.119281 7.804256 31 32 33 34 35 31 C 0.000000 32 H 15.022062 0.000000 33 H 13.465061 4.165619 0.000000 34 H 10.046721 5.512264 6.079448 0.000000 35 H 9.808723 7.970329 7.032368 4.190595 0.000000 36 H 8.636649 6.876028 4.876322 3.972023 5.134087 37 H 6.623886 9.745235 9.775814 5.018194 7.497333 38 H 4.583470 11.782923 11.262647 6.929026 8.530533 39 H 2.674935 14.052415 13.153525 9.056166 9.862320 40 H 2.676019 13.196856 11.227941 8.489962 7.722031 41 H 4.597153 10.724819 8.921413 6.142446 5.904670 42 H 11.081833 5.194615 2.573161 4.781404 6.252561 43 H 11.366345 4.810924 3.530127 4.758659 7.315556 36 37 38 39 40 36 H 0.000000 37 H 5.551290 0.000000 38 H 6.588981 2.281053 0.000000 39 H 8.308926 4.708380 2.454777 0.000000 40 H 6.577702 6.321373 4.955819 4.301701 0.000000 41 H 4.180317 4.774925 4.295211 4.955047 2.476677 42 H 2.493522 7.494872 8.824182 10.685871 8.982368 43 H 3.218112 6.969115 8.504789 10.575919 9.574901 41 42 43 41 H 0.000000 42 H 6.643158 0.000000 43 H 7.203949 1.776960 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3249917 0.0642609 0.0618949 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.0089672813 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2862.9748461856 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ 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-94797.chk" B after Tr= 0.000080 -0.000071 0.000047 Rot= 1.000000 0.000002 -0.000001 -0.000004 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36561243. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3008. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2863 1721. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3008. Iteration 1 A^-1*A deviation from orthogonality is 2.94D-15 for 2506 1732. Error on total polarization charges = 0.00838 SCF Done: E(RwB97XD) = -1754.31092692 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 0.000001575 -0.000000492 0.000000245 2 9 0.000000340 -0.000002149 -0.000000133 3 9 -0.000000642 0.000001283 -0.000000396 4 8 0.000001797 0.000000937 -0.000000483 5 1 0.000001634 0.000000474 0.000000613 6 7 0.000000847 0.000002095 0.000000562 7 7 0.000000913 0.000001090 -0.000000123 8 7 0.000001123 0.000002014 0.000000670 9 7 -0.000000127 0.000000263 -0.000000492 10 7 -0.000001679 -0.000001228 0.000000203 11 6 0.000000903 0.000000952 0.000000399 12 6 -0.000000576 0.000002557 -0.000000843 13 6 0.000000796 0.000002155 -0.000000038 14 6 -0.000000676 -0.000000703 0.000000710 15 6 0.000000354 0.000001188 -0.000000230 16 6 0.000000086 -0.000000680 0.000000080 17 6 -0.000001306 -0.000002437 -0.000000241 18 6 -0.000001175 -0.000000700 -0.000000059 19 6 -0.000001587 -0.000000379 -0.000000384 20 6 -0.000002506 -0.000000541 0.000000475 21 6 0.000001338 0.000000861 -0.000000619 22 6 -0.000000096 0.000000484 0.000000098 23 6 0.000001411 -0.000000911 -0.000000067 24 6 0.000000316 -0.000000620 0.000000148 25 6 0.000000048 -0.000000854 -0.000000088 26 6 0.000000368 -0.000001127 -0.000000034 27 6 0.000000118 -0.000001216 0.000000227 28 6 -0.000000844 -0.000000901 0.000000133 29 6 -0.000001400 -0.000000510 -0.000000246 30 6 -0.000000768 -0.000000252 0.000000140 31 6 -0.000001078 -0.000001716 -0.000001053 32 1 0.000001630 0.000001024 0.000000344 33 1 -0.000000648 0.000002267 0.000000322 34 1 0.000000893 -0.000000934 0.000000034 35 1 -0.000002008 -0.000002136 -0.000000358 36 1 -0.000000530 0.000000880 0.000000271 37 1 0.000002113 -0.000000958 0.000000186 38 1 0.000001394 -0.000000935 0.000000136 39 1 0.000000680 -0.000001391 -0.000000136 40 1 -0.000002083 -0.000000751 -0.000000243 41 1 -0.000001396 -0.000000313 -0.000000087 42 1 -0.000000288 0.000001985 0.000000158 43 1 0.000000737 0.000002326 0.000000198 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002557 RMS 0.000001047 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000821 RMS 0.000000202 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= 6.64D-11 DEPred=-9.70D-11 R=-6.85D-01 Trust test=-6.85D-01 RLast= 2.57D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 ITU= 1 1 1 1 1 1 1 -1 1 0 Eigenvalues --- 0.00189 0.00254 0.00312 0.00913 0.01122 Eigenvalues --- 0.01240 0.01522 0.01548 0.01653 0.01799 Eigenvalues --- 0.01851 0.01898 0.01941 0.02046 0.02098 Eigenvalues --- 0.02102 0.02152 0.02156 0.02165 0.02192 Eigenvalues --- 0.02202 0.02213 0.02219 0.02237 0.02373 Eigenvalues --- 0.02426 0.02491 0.02526 0.02539 0.02608 Eigenvalues --- 0.02922 0.03258 0.04509 0.05088 0.05142 Eigenvalues --- 0.05487 0.05826 0.06470 0.06665 0.06787 Eigenvalues --- 0.08012 0.08165 0.09242 0.10098 0.12100 Eigenvalues --- 0.13005 0.15344 0.15851 0.15929 0.15952 Eigenvalues --- 0.15999 0.16001 0.16006 0.16070 0.16097 Eigenvalues --- 0.16577 0.17657 0.18427 0.20620 0.20652 Eigenvalues --- 0.21999 0.22580 0.22735 0.22943 0.23745 Eigenvalues --- 0.23917 0.24124 0.24525 0.24626 0.24923 Eigenvalues --- 0.25004 0.25089 0.25465 0.25933 0.27747 Eigenvalues --- 0.28970 0.30103 0.30366 0.31065 0.32365 Eigenvalues --- 0.33304 0.33513 0.34449 0.34716 0.34999 Eigenvalues --- 0.35096 0.35158 0.35266 0.35350 0.35401 Eigenvalues --- 0.35430 0.35470 0.35576 0.35750 0.35854 Eigenvalues --- 0.35992 0.36013 0.37097 0.40123 0.40758 Eigenvalues --- 0.41991 0.42539 0.43618 0.45836 0.46424 Eigenvalues --- 0.46667 0.47870 0.48129 0.48778 0.50083 Eigenvalues --- 0.50266 0.51100 0.51448 0.52317 0.53497 Eigenvalues --- 0.54717 0.56368 0.56913 0.57949 0.60341 Eigenvalues --- 0.64342 0.69233 1.28552 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 30 29 28 27 26 25 24 23 22 21 RFO step: Lambda=-5.18044573D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.46898 0.53102 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00004036 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29304 0.00000 0.00000 0.00000 0.00000 3.29304 R2 3.24018 -0.00000 -0.00000 -0.00000 -0.00000 3.24018 R3 2.53678 -0.00000 -0.00000 -0.00000 -0.00000 2.53678 R4 2.55220 0.00000 0.00000 0.00000 0.00000 2.55221 R5 1.84800 -0.00000 -0.00000 -0.00000 -0.00000 1.84800 R6 2.60080 -0.00000 -0.00000 -0.00000 -0.00000 2.60080 R7 2.55997 0.00000 0.00000 0.00000 0.00000 2.55997 R8 2.49910 -0.00000 -0.00000 -0.00000 -0.00000 2.49910 R9 2.55995 0.00000 0.00000 0.00000 0.00000 2.55995 R10 2.49648 -0.00000 -0.00000 -0.00000 -0.00000 2.49648 R11 2.53354 0.00000 0.00000 0.00000 0.00000 2.53354 R12 2.74557 -0.00000 -0.00000 -0.00000 -0.00000 2.74557 R13 2.45942 -0.00000 -0.00000 -0.00000 -0.00000 2.45942 R14 2.60205 0.00000 0.00000 0.00000 0.00000 2.60205 R15 2.19169 0.00000 0.00000 0.00000 0.00000 2.19169 R16 2.04129 -0.00000 -0.00000 -0.00000 -0.00000 2.04129 R17 2.04008 -0.00000 -0.00000 -0.00000 -0.00000 2.04008 R18 2.86815 0.00000 0.00000 0.00000 0.00000 2.86815 R19 2.05300 -0.00000 -0.00000 -0.00000 -0.00000 2.05300 R20 2.06547 -0.00000 -0.00000 -0.00000 -0.00000 2.06547 R21 2.96815 0.00000 0.00000 0.00000 0.00000 2.96815 R22 2.77704 -0.00000 -0.00000 -0.00000 -0.00000 2.77704 R23 2.79643 0.00000 -0.00000 0.00000 -0.00000 2.79643 R24 2.77796 -0.00000 -0.00000 -0.00000 -0.00000 2.77796 R25 2.99341 0.00000 0.00000 0.00000 0.00000 2.99341 R26 2.54433 0.00000 0.00000 -0.00000 0.00000 2.54433 R27 2.04475 -0.00000 0.00000 -0.00000 -0.00000 2.04475 R28 2.73856 0.00000 -0.00000 0.00000 0.00000 2.73856 R29 2.55135 -0.00000 0.00000 -0.00000 0.00000 2.55135 R30 2.05689 -0.00000 0.00000 -0.00000 -0.00000 2.05689 R31 2.52421 -0.00000 0.00000 -0.00000 0.00000 2.52421 R32 2.79141 0.00000 0.00000 0.00000 0.00000 2.79141 R33 2.05062 -0.00000 -0.00000 -0.00000 -0.00000 2.05062 R34 2.58394 -0.00000 -0.00000 -0.00000 -0.00000 2.58393 R35 2.04105 -0.00000 -0.00000 -0.00000 -0.00000 2.04105 R36 2.78904 0.00000 -0.00000 0.00000 -0.00000 2.78904 R37 2.64643 0.00000 -0.00000 0.00000 0.00000 2.64643 R38 2.64541 0.00000 0.00000 0.00000 0.00000 2.64541 R39 2.61821 -0.00000 0.00000 -0.00000 -0.00000 2.61821 R40 2.04914 -0.00000 -0.00000 -0.00000 -0.00000 2.04914 R41 2.64493 -0.00000 -0.00000 0.00000 0.00000 2.64493 R42 2.04840 -0.00000 -0.00000 -0.00000 -0.00000 2.04840 R43 2.64376 0.00000 0.00000 0.00000 0.00000 2.64376 R44 2.71260 -0.00000 -0.00000 -0.00000 -0.00000 2.71260 R45 2.61927 -0.00000 -0.00000 -0.00000 -0.00000 2.61927 R46 2.04860 -0.00000 -0.00000 -0.00000 -0.00000 2.04860 R47 2.04722 -0.00000 -0.00000 -0.00000 -0.00000 2.04722 A1 1.55382 0.00000 -0.00000 0.00000 0.00000 1.55382 A2 1.86579 0.00000 0.00000 0.00000 0.00000 1.86579 A3 1.79398 0.00000 0.00000 0.00000 0.00000 1.79398 A4 1.79334 -0.00000 0.00000 0.00000 0.00000 1.79334 A5 1.90975 0.00000 -0.00000 -0.00000 -0.00000 1.90975 A6 2.09552 -0.00000 -0.00000 -0.00000 -0.00000 2.09552 A7 2.27767 0.00000 0.00000 0.00000 0.00000 2.27767 A8 1.94989 -0.00000 -0.00000 -0.00000 -0.00000 1.94989 A9 2.00092 0.00000 -0.00000 -0.00000 -0.00000 2.00092 A10 2.15845 0.00000 0.00000 0.00000 0.00000 2.15845 A11 2.12382 -0.00000 -0.00000 -0.00000 -0.00000 2.12382 A12 1.92676 -0.00000 -0.00000 -0.00000 -0.00000 1.92676 A13 2.21229 0.00000 0.00000 0.00000 0.00000 2.21229 A14 2.14414 -0.00000 -0.00000 -0.00000 -0.00000 2.14413 A15 1.92572 -0.00000 0.00000 -0.00000 0.00000 1.92572 A16 1.88881 0.00000 0.00000 0.00000 0.00000 1.88882 A17 1.90501 0.00000 -0.00000 0.00000 -0.00000 1.90501 A18 1.96050 0.00000 0.00000 0.00000 0.00000 1.96050 A19 1.87662 0.00000 -0.00000 -0.00000 -0.00000 1.87661 A20 1.90664 -0.00000 0.00000 -0.00000 0.00000 1.90664 A21 1.97503 0.00000 0.00000 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0.00000 0.00000 0.00000 -3.12153 D19 0.01678 0.00000 0.00000 0.00000 0.00001 0.01678 D20 -0.84181 0.00000 -0.00002 0.00000 -0.00002 -0.84183 D21 -2.99324 0.00000 -0.00002 0.00000 -0.00002 -2.99326 D22 1.21668 -0.00000 -0.00002 0.00000 -0.00002 1.21666 D23 2.27310 -0.00000 -0.00002 -0.00000 -0.00002 2.27308 D24 0.12167 -0.00000 -0.00002 -0.00000 -0.00002 0.12165 D25 -1.95160 -0.00000 -0.00002 -0.00000 -0.00002 -1.95162 D26 -0.00428 0.00000 0.00000 0.00000 0.00000 -0.00427 D27 -3.13174 0.00000 0.00002 0.00000 0.00002 -3.13172 D28 -0.00262 -0.00000 -0.00000 0.00000 -0.00000 -0.00262 D29 -3.13487 -0.00000 -0.00001 0.00000 -0.00001 -3.13488 D30 1.17194 -0.00000 -0.00001 -0.00000 -0.00001 1.17194 D31 -1.32243 -0.00000 -0.00001 -0.00000 -0.00001 -1.32244 D32 -2.62783 0.00000 -0.00001 -0.00000 -0.00001 -2.62783 D33 -3.00211 0.00000 -0.00000 -0.00000 -0.00001 -3.00211 D34 0.78670 -0.00000 -0.00001 -0.00000 -0.00001 0.78670 D35 -0.51869 0.00000 -0.00000 0.00000 -0.00000 -0.51869 D36 -0.90392 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0.02182 D91 0.00885 -0.00000 -0.00000 0.00000 0.00000 0.00885 D92 -3.12024 0.00000 0.00000 0.00000 0.00000 -3.12024 D93 3.13425 0.00000 0.00000 -0.00000 0.00000 3.13425 D94 -0.00632 0.00000 0.00000 -0.00000 0.00000 -0.00632 D95 -0.00689 -0.00000 -0.00000 -0.00000 -0.00000 -0.00689 D96 3.13573 0.00000 -0.00000 -0.00000 -0.00000 3.13573 D97 -0.00478 0.00000 0.00000 -0.00000 0.00000 -0.00478 D98 -3.14010 0.00000 0.00000 -0.00000 0.00000 -3.14010 D99 3.12451 -0.00000 -0.00000 -0.00000 -0.00000 3.12451 D100 -0.01082 -0.00000 -0.00000 -0.00000 -0.00000 -0.01082 D101 -0.00135 -0.00000 -0.00000 -0.00000 -0.00000 -0.00135 D102 -3.13954 0.00000 0.00000 -0.00000 0.00000 -3.13954 D103 3.13399 -0.00000 -0.00000 -0.00000 -0.00000 3.13399 D104 -0.00420 -0.00000 -0.00000 -0.00000 -0.00000 -0.00420 D105 0.00328 -0.00000 -0.00000 0.00000 -0.00000 0.00328 D106 -3.14003 0.00000 0.00000 0.00000 0.00000 -3.14003 D107 3.14147 -0.00000 -0.00000 0.00000 -0.00000 3.14147 D108 -0.00185 -0.00000 -0.00000 0.00000 -0.00000 -0.00185 D109 0.00090 0.00000 0.00000 -0.00000 0.00000 0.00090 D110 3.14146 0.00000 0.00000 -0.00000 0.00000 3.14146 D111 -3.13897 -0.00000 -0.00000 0.00000 0.00000 -3.13897 D112 0.00159 -0.00000 0.00000 -0.00000 0.00000 0.00159 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000232 0.000006 NO RMS Displacement 0.000040 0.000004 NO Predicted change in Energy=-8.488027D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.698622 5.255619 7.297027 2 9 0 -1.098351 8.020844 3.889240 3 9 0 3.916380 9.708279 4.006333 4 8 0 3.114801 5.639111 4.848447 5 1 0 3.293435 5.419488 3.912403 6 7 0 5.245571 7.458540 0.932353 7 7 0 4.379170 6.034014 2.446611 8 7 0 4.970325 7.082093 3.068858 9 7 0 2.057557 7.509878 8.469825 10 7 0 -0.507704 9.397704 15.390479 11 6 0 4.568133 6.309416 1.168448 12 6 0 5.475835 7.918200 2.150798 13 6 0 4.955349 7.170369 4.518990 14 6 0 3.553394 6.928331 5.047696 15 6 0 2.441477 8.032673 4.942330 16 6 0 1.081357 7.560676 4.600094 17 6 0 0.135995 8.437662 4.212827 18 6 0 0.376362 9.857382 4.376383 19 6 0 1.664939 10.258623 4.339102 20 6 0 2.680446 9.398541 4.454181 21 6 0 3.101080 7.551029 6.299582 22 6 0 2.320465 6.882258 7.360415 23 6 0 1.044206 5.475818 8.866489 24 6 0 1.333875 6.725485 9.339876 25 6 0 0.939470 7.282819 10.648347 26 6 0 0.403356 6.470804 11.655528 27 6 0 0.027305 7.009777 12.875242 28 6 0 0.189754 8.380492 13.107041 29 6 0 0.730915 9.201242 12.111672 30 6 0 1.101422 8.651346 10.894507 31 6 0 -0.195968 8.943290 14.369967 32 1 0 4.204418 5.657439 0.387759 33 1 0 5.989667 8.831485 2.410309 34 1 0 0.851266 6.506393 4.679736 35 1 0 -0.454255 10.488432 4.687169 36 1 0 3.741210 8.326391 6.707725 37 1 0 0.481618 4.685480 9.341278 38 1 0 0.286089 5.404498 11.497205 39 1 0 -0.385589 6.374040 13.650056 40 1 0 0.857328 10.262445 12.293558 41 1 0 1.521047 9.280563 10.118859 42 1 0 5.341383 8.145055 4.803993 43 1 0 5.601844 6.391974 4.932267 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.204089 0.000000 3 F 5.964335 5.292322 0.000000 4 O 2.854500 4.933901 4.231999 0.000000 5 H 3.745124 5.104446 4.334814 0.977917 0.000000 6 N 7.612015 7.021731 4.034529 4.815215 4.104786 7 N 5.596228 6.002658 4.018349 2.742880 1.924840 8 N 5.649554 6.195410 2.981026 2.948238 2.507546 9 N 2.566316 5.585929 5.311398 4.210928 5.164032 10 N 9.355678 11.598410 12.217518 11.763673 12.728750 11 C 6.848653 6.514655 4.475561 4.012963 3.153746 12 C 6.916671 6.800929 3.013186 4.248063 3.756286 13 C 4.689352 6.145500 2.789849 2.416798 2.489075 14 C 3.361196 4.916740 2.990703 1.376283 1.906063 15 C 3.715974 3.693172 2.420554 2.488236 2.935186 16 C 3.601077 2.338417 3.605843 2.808734 3.154503 17 C 4.698882 1.342407 3.993547 4.136325 4.378248 18 C 5.608454 2.405194 3.562429 5.051308 5.330994 19 C 5.812100 3.584104 2.341496 4.868412 5.123602 20 C 5.119527 4.061590 1.350569 3.804922 4.062283 21 C 2.868918 4.864739 3.252296 2.400294 3.206102 22 C 1.742602 5.003373 4.667248 2.913137 3.869774 23 C 1.714631 5.986711 7.055793 4.523128 5.441063 24 C 2.542986 6.107627 6.634234 4.952256 5.916330 25 C 3.989637 7.098092 7.672105 6.408797 7.374693 26 C 4.706477 8.060582 9.018468 7.374280 8.331495 27 C 6.081683 9.112497 10.053077 8.708662 9.671045 28 C 6.767406 9.314312 9.923388 9.180166 10.146021 29 C 6.299620 8.505759 8.723577 8.433631 9.385957 30 C 4.982918 7.369552 7.515851 7.048553 7.999975 31 C 8.198468 10.559869 11.175934 10.608399 11.573839 32 H 7.360602 6.779779 5.439333 4.591878 3.648236 33 H 7.421582 7.285902 2.759452 4.939698 4.600834 34 H 3.022029 2.592190 4.483355 2.429863 2.781070 35 H 6.231258 2.672180 4.491618 6.023296 6.351350 36 H 3.734848 5.608793 3.039377 3.327278 4.057636 37 H 2.446451 6.583743 8.092449 5.294204 6.157740 38 H 4.433837 8.163521 9.370950 7.229290 8.159263 39 H 6.779070 9.924391 11.073639 9.500588 10.453146 40 H 7.123301 8.915269 8.851157 9.049922 9.981613 41 H 4.918785 6.874321 6.579022 6.601323 7.521260 42 H 5.275772 6.505565 2.260656 3.352522 3.523882 43 H 4.703034 6.973788 3.833538 2.599848 2.704553 6 7 8 9 10 6 N 0.000000 7 N 2.252311 0.000000 8 N 2.186807 1.354668 0.000000 9 N 8.184104 6.621719 6.151233 0.000000 10 N 15.681133 14.238667 13.681857 7.618392 0.000000 11 C 1.354677 1.321081 2.090537 7.813719 15.413234 12 C 1.322467 2.200077 1.340690 7.195933 14.604137 13 C 3.609880 2.432702 1.452894 4.911371 12.369124 14 C 4.481142 2.871820 2.438675 3.779775 11.382595 15 C 4.926712 3.738704 3.287640 3.586632 10.941882 16 C 5.550084 4.224186 4.206875 3.991287 11.060389 17 C 6.150443 5.186673 5.149464 4.761850 11.237256 18 C 6.428451 5.862136 5.524161 5.009337 11.059077 19 C 5.680434 5.366181 4.757042 4.977211 11.295773 20 C 4.769354 4.270368 3.539576 4.481120 11.391528 21 C 5.780531 4.333616 3.761856 2.408441 9.953790 22 C 7.085784 5.394743 5.047688 1.301468 8.877383 23 C 9.194192 7.255921 7.183805 2.306864 7.768659 24 C 9.301891 7.567631 7.257865 1.376944 6.866001 25 C 10.628919 8.981064 8.587010 2.459193 5.390257 26 C 11.807166 10.040022 9.744834 3.736945 4.831835 27 C 13.040870 11.342274 10.981979 4.876446 3.509251 28 C 13.214927 11.691960 11.193964 5.074488 2.595237 29 C 12.181802 10.805300 10.209598 4.228917 3.510462 30 C 10.855471 9.431914 8.869709 2.845386 4.833229 31 C 14.573410 13.098175 12.564621 6.476474 1.159791 32 H 2.150476 2.100291 3.131221 8.565065 16.164012 33 H 2.150119 3.228136 2.129111 7.343423 14.526570 34 H 5.853152 4.201916 4.460158 4.102060 11.177051 35 H 7.467725 6.944346 6.606675 5.430421 10.758874 36 H 6.030853 4.880479 4.037370 2.570288 9.725801 37 H 10.054607 8.034045 8.076850 3.349663 7.731536 38 H 11.850386 9.953032 9.787412 4.090936 5.633239 39 H 13.950845 12.179315 11.880611 5.838997 3.490921 40 H 12.497821 11.280308 10.588979 4.861903 3.493138 41 H 10.078876 8.807515 8.150663 2.478402 5.649737 42 H 3.933202 3.307506 2.068397 4.962388 12.159549 43 H 4.154974 2.793126 2.085036 5.130886 12.479390 11 12 13 14 15 11 C 0.000000 12 C 2.092158 0.000000 13 C 3.480992 2.537418 0.000000 14 C 4.057254 3.614918 1.517758 0.000000 15 C 4.662024 4.124692 2.691159 1.570679 0.000000 16 C 5.049698 5.043640 3.894448 2.590593 1.479808 17 C 5.782864 5.747669 4.992588 3.828015 2.451823 18 C 6.360020 5.892222 5.311073 4.373046 2.813283 19 C 5.837621 4.978874 4.516245 3.893483 2.433465 20 C 4.888977 3.912950 3.184986 2.686305 1.470031 21 C 5.479268 4.794443 2.598793 1.469544 1.584042 22 C 6.612157 6.178159 3.885784 2.621242 2.680529 23 C 8.507219 8.408630 6.088455 4.794684 4.887627 24 C 8.798054 8.382197 6.045985 4.836344 4.719526 25 C 10.197215 9.653530 7.328639 6.190764 5.947851 26 C 11.284957 10.870368 8.493539 7.334543 7.187517 27 C 12.576114 12.063391 9.702492 8.585477 8.354977 28 C 12.883693 12.173562 9.895954 8.853016 8.476658 29 C 11.951613 11.107631 8.922954 7.939287 7.462643 30 C 10.587678 9.804357 7.595608 6.570095 6.132447 31 C 14.279847 13.510301 11.257045 10.248049 9.831870 32 H 1.080203 3.136216 4.463175 4.873809 5.430821 33 H 3.150208 1.079563 2.876743 4.063647 4.431577 34 H 5.116937 5.456681 4.160553 2.759515 2.219743 35 H 7.420914 6.943000 6.348358 5.372667 3.805408 36 H 5.952779 4.892966 2.757005 2.178427 2.211831 37 H 9.280728 9.332507 7.031600 5.735943 5.864767 38 H 11.217753 10.982144 8.579963 7.388743 7.383724 39 H 13.428852 12.998987 10.608304 9.477522 9.304185 40 H 12.375968 11.388664 9.316577 8.419478 7.843594 41 H 9.910716 8.999243 6.899701 5.948119 5.403783 42 H 4.145440 2.666267 1.086398 2.176399 2.905379 43 H 3.904063 3.175187 1.093001 2.120648 3.560886 16 17 18 19 20 16 C 0.000000 17 C 1.346399 0.000000 18 C 2.412866 1.449183 0.000000 19 C 2.772653 2.381074 1.350117 0.000000 20 C 2.440518 2.730526 2.350616 1.335754 0.000000 21 C 2.639627 3.732612 4.054879 3.638276 2.644946 22 C 3.100809 4.135034 4.640619 4.577979 3.861019 23 C 4.748699 5.590522 6.309134 6.614965 6.126459 24 C 4.819423 5.536524 5.946585 6.131917 5.729616 25 C 6.056294 6.587499 6.803161 7.013436 6.773106 26 C 7.171239 7.702845 8.028424 8.334822 8.100382 27 C 8.360179 8.779984 8.970023 9.279145 9.146564 28 C 8.592741 8.894560 8.856659 9.087370 9.061565 29 C 7.696628 7.957936 7.771160 7.899576 7.904225 30 C 6.388239 6.754447 6.668296 6.773051 6.673036 31 C 9.949553 10.175134 10.051609 10.286463 10.334593 32 H 5.578493 6.238016 6.942813 6.575178 5.731852 33 H 5.522826 6.137559 6.035487 4.945729 3.930636 34 H 1.082034 2.111733 3.398041 3.854520 3.429475 35 H 3.307181 2.186105 1.088457 2.159849 3.326936 36 H 3.478972 4.385712 4.370503 3.695240 2.711676 37 H 5.577210 6.363909 7.170065 7.581685 7.136632 38 H 7.269917 7.892071 8.398954 8.757979 8.443312 39 H 9.244558 9.674290 9.935555 10.295073 10.154423 40 H 8.157153 8.315550 7.942107 7.995350 8.094808 41 H 5.797250 6.124546 5.883796 5.863693 5.783312 42 H 4.304753 5.247015 5.269379 4.266092 2.962125 43 H 4.680919 5.880300 6.294737 5.549959 4.219310 21 22 23 24 25 21 C 0.000000 22 C 1.477153 0.000000 23 C 3.889246 2.423875 0.000000 24 C 3.612190 2.217251 1.367359 0.000000 25 C 4.863769 3.588606 2.539929 1.475897 0.000000 26 C 6.093501 4.721504 3.029757 2.508581 1.400429 27 C 7.278760 5.973957 4.411034 3.779784 2.421913 28 C 7.450189 6.309385 5.210518 4.270784 2.795020 29 C 6.490091 5.520761 4.950571 3.765075 2.421810 30 C 5.130562 4.135884 3.768303 2.485931 1.399889 31 C 8.828365 7.727490 6.621908 5.706216 4.230466 32 H 6.304973 7.325804 9.050347 9.461561 10.889509 33 H 5.010982 6.462667 8.797746 8.609908 9.786118 34 H 2.962571 3.079912 4.316040 4.690182 6.019545 35 H 4.885552 5.277292 6.696148 6.245387 6.910431 36 H 1.085143 2.128389 4.478824 3.909780 4.946443 37 H 4.932024 3.482960 1.080076 2.210875 2.943506 38 H 6.288645 4.841022 2.738703 2.738053 2.162304 39 H 8.220197 6.865901 5.072833 4.653786 3.404691 40 H 6.950824 6.156487 5.889952 4.632647 3.404650 41 H 4.480476 3.741650 4.033843 2.677736 2.146991 42 H 2.758372 4.154022 6.488022 6.216875 7.367277 43 H 3.076813 4.111414 6.090115 6.144412 7.430000 26 27 28 29 30 26 C 0.000000 27 C 1.385499 0.000000 28 C 2.408199 1.399635 0.000000 29 C 2.787589 2.425000 1.399015 0.000000 30 C 2.412719 2.787793 2.408279 1.386057 0.000000 31 C 3.720289 2.454083 1.435446 2.454699 3.721193 32 H 11.919407 13.236855 13.612960 12.730825 11.357104 33 H 11.056842 12.181264 12.176307 11.041179 9.793313 34 H 6.990248 8.252189 8.658481 7.906349 6.579268 35 H 8.089182 8.909404 8.703585 7.627891 6.657782 36 H 6.250219 7.318800 7.318949 6.247391 4.960163 37 H 2.923912 4.254135 5.283869 5.303710 4.304042 38 H 1.084356 2.131403 3.384877 3.871783 3.401476 39 H 2.147077 1.083965 2.156788 3.406799 3.871741 40 H 3.871655 3.406926 2.156191 1.084074 2.147689 41 H 3.391951 3.871096 3.392890 2.145205 1.083341 42 H 8.609923 9.730024 9.774217 8.704834 7.438277 43 H 8.498984 9.723581 10.003592 9.119309 7.804284 31 32 33 34 35 31 C 0.000000 32 H 15.022062 0.000000 33 H 13.465065 4.165620 0.000000 34 H 10.046678 5.512298 6.079434 0.000000 35 H 9.808707 7.970362 7.032332 4.190594 0.000000 36 H 8.636660 6.876033 4.876316 3.972016 5.134101 37 H 6.623880 9.745227 9.775801 5.018200 7.497389 38 H 4.583469 11.782915 11.262624 6.929031 8.530597 39 H 2.674934 14.052409 13.153510 9.056156 9.862367 40 H 2.676019 13.196861 11.227963 8.489890 7.721947 41 H 4.597153 10.724822 8.921433 6.142367 5.904576 42 H 11.081846 5.194617 2.573165 4.781402 6.252559 43 H 11.366354 4.810914 3.530140 4.758661 7.315557 36 37 38 39 40 36 H 0.000000 37 H 5.551286 0.000000 38 H 6.588964 2.281061 0.000000 39 H 8.308918 4.708381 2.454777 0.000000 40 H 6.577736 6.321365 4.955820 4.301701 0.000000 41 H 4.180359 4.774917 4.295211 4.955047 2.476678 42 H 2.493518 7.494861 8.824157 10.685857 8.982409 43 H 3.218101 6.969090 8.504750 10.575893 9.574945 41 42 43 41 H 0.000000 42 H 6.643203 0.000000 43 H 7.203997 1.776959 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3249918 0.0642611 0.0618947 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.0087853450 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2862.9746642582 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ 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-94797.chk" B after Tr= -0.000035 0.000033 -0.000022 Rot= 1.000000 -0.000001 0.000000 0.000002 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36561243. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 2286. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2689 596. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 2286. Iteration 1 A^-1*A deviation from orthogonality is 2.18D-15 for 2706 2506. Error on total polarization charges = 0.00838 SCF Done: E(RwB97XD) = -1754.31092692 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 0.000001544 -0.000000411 0.000000131 2 9 -0.000000114 -0.000002404 -0.000000148 3 9 -0.000001234 0.000001108 -0.000000069 4 8 0.000001552 0.000000654 -0.000000026 5 1 0.000001628 0.000000621 0.000000297 6 7 0.000000490 0.000001975 0.000000051 7 7 0.000001213 0.000001277 0.000000143 8 7 0.000000629 0.000001807 0.000000153 9 7 -0.000000022 0.000000045 -0.000000067 10 7 -0.000001620 -0.000001362 -0.000000092 11 6 0.000001113 0.000001272 0.000000399 12 6 -0.000000168 0.000002015 0.000000008 13 6 0.000000384 0.000001929 0.000000083 14 6 0.000000259 0.000000419 0.000000159 15 6 -0.000000059 0.000000340 0.000000083 16 6 0.000000090 -0.000000799 0.000000003 17 6 -0.000000585 -0.000001810 -0.000000228 18 6 -0.000001440 -0.000001139 -0.000000213 19 6 -0.000001669 -0.000000573 -0.000000214 20 6 -0.000001405 0.000000158 -0.000000010 21 6 0.000000258 0.000000740 -0.000000123 22 6 0.000000370 0.000000186 0.000000102 23 6 0.000001491 -0.000000661 -0.000000003 24 6 0.000000409 -0.000000476 0.000000053 25 6 0.000000069 -0.000000634 -0.000000076 26 6 0.000000545 -0.000000984 -0.000000064 27 6 0.000000161 -0.000001049 0.000000058 28 6 -0.000000818 -0.000001023 -0.000000056 29 6 -0.000001410 -0.000000697 -0.000000028 30 6 -0.000000875 -0.000000584 -0.000000084 31 6 -0.000001217 -0.000001378 -0.000000456 32 1 0.000001629 0.000001073 0.000000200 33 1 -0.000000668 0.000002385 0.000000137 34 1 0.000000851 -0.000001018 -0.000000010 35 1 -0.000001931 -0.000001978 -0.000000236 36 1 -0.000000505 0.000001050 0.000000101 37 1 0.000001967 -0.000001039 0.000000078 38 1 0.000001293 -0.000001039 0.000000058 39 1 0.000000567 -0.000001410 -0.000000083 40 1 -0.000002061 -0.000000666 -0.000000209 41 1 -0.000001314 -0.000000273 -0.000000129 42 1 -0.000000312 0.000002077 0.000000117 43 1 0.000000917 0.000002276 0.000000209 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002404 RMS 0.000000966 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 0.000000050 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 31 DE= -9.50D-11 DEPred=-8.49D-11 R= 1.12D+00 Trust test= 1.12D+00 RLast= 1.42D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 1 1 1 1 1 1 1 1 -1 1 0 Eigenvalues --- 0.00187 0.00190 0.00341 0.00910 0.01116 Eigenvalues --- 0.01243 0.01526 0.01548 0.01646 0.01799 Eigenvalues --- 0.01852 0.01900 0.01943 0.02045 0.02100 Eigenvalues --- 0.02105 0.02152 0.02160 0.02175 0.02192 Eigenvalues --- 0.02200 0.02213 0.02219 0.02237 0.02376 Eigenvalues --- 0.02425 0.02485 0.02525 0.02530 0.02596 Eigenvalues --- 0.02892 0.03265 0.04630 0.05110 0.05159 Eigenvalues --- 0.05525 0.05850 0.06496 0.06700 0.06824 Eigenvalues --- 0.08028 0.08170 0.09227 0.10088 0.12097 Eigenvalues --- 0.12983 0.15331 0.15851 0.15926 0.15956 Eigenvalues --- 0.16000 0.16001 0.16006 0.16044 0.16089 Eigenvalues --- 0.16604 0.17686 0.18475 0.20495 0.20688 Eigenvalues --- 0.22003 0.22647 0.22845 0.22918 0.23747 Eigenvalues --- 0.23921 0.24115 0.24547 0.24607 0.24943 Eigenvalues --- 0.24998 0.25109 0.25437 0.25936 0.27841 Eigenvalues --- 0.29137 0.30025 0.30434 0.31016 0.32439 Eigenvalues --- 0.33293 0.33593 0.34426 0.34740 0.34998 Eigenvalues --- 0.35108 0.35155 0.35267 0.35351 0.35399 Eigenvalues --- 0.35430 0.35473 0.35574 0.35751 0.35846 Eigenvalues --- 0.35987 0.36018 0.36987 0.40188 0.40786 Eigenvalues --- 0.41992 0.42541 0.43870 0.45828 0.46389 Eigenvalues --- 0.46638 0.47859 0.48179 0.48820 0.50138 Eigenvalues --- 0.50339 0.51075 0.51427 0.52339 0.53452 Eigenvalues --- 0.54775 0.56286 0.56854 0.57971 0.60343 Eigenvalues --- 0.64348 0.69133 1.28532 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 31 30 29 28 27 26 25 24 23 22 RFO step: Lambda=-3.19479405D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 0.88480 0.11520 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001935 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29304 0.00000 -0.00000 0.00000 0.00000 3.29304 R2 3.24018 -0.00000 0.00000 -0.00000 -0.00000 3.24018 R3 2.53678 -0.00000 0.00000 -0.00000 -0.00000 2.53678 R4 2.55221 0.00000 -0.00000 0.00000 0.00000 2.55221 R5 1.84800 -0.00000 0.00000 -0.00000 -0.00000 1.84800 R6 2.60080 -0.00000 0.00000 -0.00000 -0.00000 2.60080 R7 2.55997 0.00000 -0.00000 0.00000 0.00000 2.55997 R8 2.49910 -0.00000 0.00000 -0.00000 -0.00000 2.49910 R9 2.55995 -0.00000 -0.00000 0.00000 0.00000 2.55995 R10 2.49648 -0.00000 0.00000 -0.00000 -0.00000 2.49648 R11 2.53354 -0.00000 -0.00000 0.00000 0.00000 2.53354 R12 2.74557 -0.00000 0.00000 -0.00000 -0.00000 2.74557 R13 2.45942 -0.00000 0.00000 -0.00000 -0.00000 2.45942 R14 2.60205 0.00000 -0.00000 0.00000 0.00000 2.60205 R15 2.19169 0.00000 -0.00000 0.00000 0.00000 2.19169 R16 2.04129 -0.00000 0.00000 -0.00000 0.00000 2.04129 R17 2.04008 -0.00000 0.00000 -0.00000 -0.00000 2.04008 R18 2.86815 0.00000 -0.00000 0.00000 -0.00000 2.86815 R19 2.05300 -0.00000 0.00000 -0.00000 -0.00000 2.05300 R20 2.06547 0.00000 0.00000 -0.00000 0.00000 2.06547 R21 2.96815 0.00000 -0.00000 0.00000 0.00000 2.96815 R22 2.77704 -0.00000 0.00000 -0.00000 -0.00000 2.77704 R23 2.79643 0.00000 0.00000 -0.00000 -0.00000 2.79643 R24 2.77796 -0.00000 0.00000 -0.00000 -0.00000 2.77796 R25 2.99341 0.00000 -0.00000 -0.00000 -0.00000 2.99341 R26 2.54433 -0.00000 -0.00000 0.00000 0.00000 2.54433 R27 2.04475 -0.00000 0.00000 -0.00000 -0.00000 2.04475 R28 2.73856 0.00000 -0.00000 -0.00000 -0.00000 2.73856 R29 2.55135 0.00000 -0.00000 0.00000 0.00000 2.55135 R30 2.05689 -0.00000 0.00000 0.00000 0.00000 2.05689 R31 2.52421 -0.00000 -0.00000 -0.00000 -0.00000 2.52421 R32 2.79141 0.00000 -0.00000 0.00000 0.00000 2.79141 R33 2.05062 0.00000 0.00000 0.00000 0.00000 2.05062 R34 2.58393 0.00000 0.00000 -0.00000 0.00000 2.58393 R35 2.04105 -0.00000 0.00000 -0.00000 -0.00000 2.04105 R36 2.78904 0.00000 0.00000 0.00000 0.00000 2.78904 R37 2.64643 0.00000 -0.00000 0.00000 0.00000 2.64643 R38 2.64541 -0.00000 -0.00000 0.00000 -0.00000 2.64541 R39 2.61821 0.00000 0.00000 0.00000 0.00000 2.61821 R40 2.04914 -0.00000 0.00000 -0.00000 -0.00000 2.04914 R41 2.64493 -0.00000 -0.00000 -0.00000 -0.00000 2.64493 R42 2.04840 -0.00000 0.00000 -0.00000 -0.00000 2.04840 R43 2.64376 -0.00000 -0.00000 -0.00000 -0.00000 2.64376 R44 2.71260 -0.00000 0.00000 -0.00000 -0.00000 2.71260 R45 2.61927 0.00000 0.00000 0.00000 0.00000 2.61927 R46 2.04860 -0.00000 0.00000 -0.00000 -0.00000 2.04860 R47 2.04722 0.00000 0.00000 0.00000 0.00000 2.04722 A1 1.55382 -0.00000 -0.00000 -0.00000 -0.00000 1.55382 A2 1.86579 0.00000 -0.00000 0.00000 0.00000 1.86579 A3 1.79398 -0.00000 -0.00000 -0.00000 -0.00000 1.79398 A4 1.79334 -0.00000 -0.00000 -0.00000 -0.00000 1.79334 A5 1.90975 0.00000 0.00000 -0.00000 0.00000 1.90975 A6 2.09552 -0.00000 0.00000 -0.00000 -0.00000 2.09552 A7 2.27767 0.00000 -0.00000 0.00000 0.00000 2.27767 A8 1.94989 -0.00000 0.00000 -0.00000 0.00000 1.94989 A9 2.00092 0.00000 0.00000 0.00000 0.00000 2.00092 A10 2.15845 -0.00000 -0.00000 0.00000 -0.00000 2.15845 A11 2.12382 -0.00000 0.00000 -0.00000 -0.00000 2.12382 A12 1.92676 0.00000 0.00000 0.00000 0.00000 1.92676 A13 2.21229 0.00000 -0.00000 0.00000 0.00000 2.21229 A14 2.14413 -0.00000 0.00000 -0.00000 -0.00000 2.14413 A15 1.92572 0.00000 -0.00000 0.00000 0.00000 1.92572 A16 1.88882 0.00000 -0.00000 0.00000 0.00000 1.88882 A17 1.90501 -0.00000 0.00000 -0.00000 -0.00000 1.90501 A18 1.96050 -0.00000 -0.00000 0.00000 0.00000 1.96050 A19 1.87661 -0.00000 0.00000 -0.00000 -0.00000 1.87661 A20 1.90664 0.00000 -0.00000 0.00000 0.00000 1.90664 A21 1.97503 0.00000 -0.00000 -0.00000 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0.02182 -0.00000 -0.00000 -0.00000 -0.00000 0.02182 D91 0.00885 -0.00000 -0.00000 -0.00000 -0.00000 0.00885 D92 -3.12024 -0.00000 -0.00000 0.00000 -0.00000 -3.12024 D93 3.13425 0.00000 -0.00000 0.00000 0.00000 3.13425 D94 -0.00632 0.00000 -0.00000 0.00000 0.00000 -0.00632 D95 -0.00689 0.00000 0.00000 0.00000 0.00000 -0.00689 D96 3.13573 -0.00000 0.00000 -0.00000 -0.00000 3.13573 D97 -0.00478 0.00000 -0.00000 0.00000 0.00000 -0.00478 D98 -3.14010 0.00000 -0.00000 0.00000 0.00000 -3.14010 D99 3.12451 -0.00000 0.00000 -0.00000 -0.00000 3.12451 D100 -0.01082 -0.00000 0.00000 -0.00000 -0.00000 -0.01082 D101 -0.00135 0.00000 0.00000 0.00000 0.00000 -0.00135 D102 -3.13954 0.00000 -0.00000 0.00000 0.00000 -3.13954 D103 3.13399 0.00000 0.00000 -0.00000 0.00000 3.13399 D104 -0.00420 0.00000 0.00000 0.00000 0.00000 -0.00420 D105 0.00328 -0.00000 0.00000 -0.00000 -0.00000 0.00328 D106 -3.14003 0.00000 -0.00000 0.00000 0.00000 -3.14003 D107 3.14147 -0.00000 0.00000 -0.00000 -0.00000 3.14146 D108 -0.00185 0.00000 0.00000 0.00000 0.00000 -0.00185 D109 0.00090 -0.00000 -0.00000 0.00000 -0.00000 0.00090 D110 3.14146 0.00000 -0.00000 0.00000 0.00000 3.14146 D111 -3.13897 -0.00000 -0.00000 -0.00000 -0.00000 -3.13897 D112 0.00159 -0.00000 -0.00000 -0.00000 -0.00000 0.00159 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000101 0.000006 NO RMS Displacement 0.000019 0.000004 NO Predicted change in Energy=-6.274749D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.698603 5.255628 7.297021 2 9 0 -1.098348 8.020831 3.889195 3 9 0 3.916377 9.708284 4.006340 4 8 0 3.114798 5.639115 4.848451 5 1 0 3.293439 5.419489 3.912409 6 7 0 5.245582 7.458536 0.932363 7 7 0 4.379185 6.034008 2.446623 8 7 0 4.970329 7.082095 3.068868 9 7 0 2.057543 7.509885 8.469824 10 7 0 -0.507662 9.397689 15.390503 11 6 0 4.568152 6.309407 1.168460 12 6 0 5.475837 7.918203 2.150808 13 6 0 4.955344 7.170376 4.519000 14 6 0 3.553387 6.928337 5.047699 15 6 0 2.441468 8.032677 4.942324 16 6 0 1.081353 7.560675 4.600077 17 6 0 0.135993 8.437656 4.212793 18 6 0 0.376353 9.857377 4.376343 19 6 0 1.664930 10.258622 4.339074 20 6 0 2.680438 9.398544 4.454172 21 6 0 3.101064 7.551037 6.299580 22 6 0 2.320447 6.882267 7.360412 23 6 0 1.044191 5.475825 8.866485 24 6 0 1.333863 6.725490 9.339875 25 6 0 0.939465 7.282820 10.648350 26 6 0 0.403348 6.470805 11.655529 27 6 0 0.027307 7.009773 12.875248 28 6 0 0.189772 8.380485 13.107055 29 6 0 0.730936 9.201236 12.111689 30 6 0 1.101433 8.651344 10.894518 31 6 0 -0.195938 8.943278 14.369986 32 1 0 4.204446 5.657425 0.387771 33 1 0 5.989660 8.831492 2.410318 34 1 0 0.851263 6.506392 4.679724 35 1 0 -0.454269 10.488427 4.687116 36 1 0 3.741191 8.326402 6.707724 37 1 0 0.481605 4.685485 9.341275 38 1 0 0.286068 5.404500 11.497199 39 1 0 -0.385589 6.374035 13.650059 40 1 0 0.857363 10.262437 12.293581 41 1 0 1.521061 9.280561 10.118873 42 1 0 5.341376 8.145063 4.804002 43 1 0 5.601838 6.391984 4.932283 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.204092 0.000000 3 F 5.964332 5.292324 0.000000 4 O 2.854500 4.933897 4.231999 0.000000 5 H 3.745124 5.104441 4.334817 0.977917 0.000000 6 N 7.612013 7.021715 4.034536 4.815213 4.104784 7 N 5.596227 6.002654 4.018359 2.742880 1.924840 8 N 5.649553 6.195402 2.981029 2.948237 2.507545 9 N 2.566316 5.585954 5.311395 4.210927 5.164032 10 N 9.355679 11.598480 12.217519 11.763671 12.728750 11 C 6.848652 6.514645 4.475571 4.012962 3.153745 12 C 6.916669 6.800914 3.013188 4.248061 3.756284 13 C 4.689353 6.145496 2.789847 2.416797 2.489074 14 C 3.361195 4.916738 2.990701 1.376283 1.906064 15 C 3.715972 3.693172 2.420554 2.488237 2.935189 16 C 3.601076 2.338417 3.605844 2.808733 3.154503 17 C 4.698885 1.342407 3.993548 4.136323 4.378245 18 C 5.608458 2.405194 3.562429 5.051307 5.330992 19 C 5.812103 3.584104 2.341496 4.868411 5.123602 20 C 5.119526 4.061591 1.350569 3.804922 4.062285 21 C 2.868918 4.864743 3.252291 2.400294 3.206102 22 C 1.742602 5.003383 4.667244 2.913137 3.869774 23 C 1.714631 5.986732 7.055791 4.523127 5.441062 24 C 2.542987 6.107657 6.634232 4.952255 5.916330 25 C 3.989637 7.098135 7.672104 6.408796 7.374693 26 C 4.706477 8.060621 9.018467 7.374278 8.331494 27 C 6.081683 9.112545 10.053077 8.708661 9.671044 28 C 6.767406 9.314373 9.923389 9.180164 10.146021 29 C 6.299621 8.505824 8.723578 8.433630 9.385958 30 C 4.982919 7.369609 7.515852 7.048552 7.999976 31 C 8.198468 10.559936 11.175936 10.608398 11.573839 32 H 7.360600 6.779771 5.439346 4.591877 3.648235 33 H 7.421580 7.285884 2.759447 4.939696 4.600832 34 H 3.022026 2.592189 4.483356 2.429862 2.781071 35 H 6.231264 2.672180 4.491618 6.023296 6.351348 36 H 3.734848 5.608799 3.039369 3.327277 4.057636 37 H 2.446450 6.583765 8.092447 5.294203 6.157739 38 H 4.433837 8.163549 9.370948 7.229288 8.159261 39 H 6.779070 9.924436 11.073638 9.500586 10.453145 40 H 7.123302 8.915341 8.851159 9.049921 9.981616 41 H 4.918786 6.874381 6.579023 6.601324 7.521263 42 H 5.275773 6.505563 2.260651 3.352522 3.523881 43 H 4.703035 6.973785 3.833536 2.599848 2.704551 6 7 8 9 10 6 N 0.000000 7 N 2.252311 0.000000 8 N 2.186807 1.354668 0.000000 9 N 8.184103 6.621721 6.151232 0.000000 10 N 15.681133 14.238668 13.681851 7.618391 0.000000 11 C 1.354677 1.321081 2.090537 7.813720 15.413238 12 C 1.322467 2.200077 1.340690 7.195931 14.604132 13 C 3.609881 2.432702 1.452894 4.911367 12.369113 14 C 4.481140 2.871822 2.438675 3.779774 11.382593 15 C 4.926711 3.738709 3.287641 3.586637 10.941896 16 C 5.550078 4.224189 4.206872 3.991299 11.060420 17 C 6.150431 5.186671 5.149458 4.761872 11.237311 18 C 6.428438 5.862135 5.524156 5.009362 11.059138 19 C 5.680426 5.366183 4.757039 4.977228 11.295816 20 C 4.769353 4.270374 3.539577 4.481127 11.391547 21 C 5.780530 4.333618 3.761856 2.408441 9.953789 22 C 7.085782 5.394744 5.047688 1.301468 8.877382 23 C 9.194190 7.255921 7.183803 2.306864 7.768660 24 C 9.301890 7.567632 7.257863 1.376944 6.866001 25 C 10.628919 8.981065 8.587008 2.459193 5.390256 26 C 11.807164 10.040021 9.744831 3.736946 4.831834 27 C 13.040869 11.342274 10.981975 4.876446 3.509251 28 C 13.214928 11.691960 11.193960 5.074487 2.595237 29 C 12.181804 10.805302 10.209594 4.228916 3.510462 30 C 10.855473 9.431916 8.869707 2.845385 4.833229 31 C 14.573411 13.098175 12.564617 6.476473 1.159791 32 H 2.150476 2.100290 3.131220 8.565067 16.164019 33 H 2.150119 3.228136 2.129111 7.343419 14.526561 34 H 5.853147 4.201919 4.460157 4.102069 11.177078 35 H 7.467711 6.944346 6.606671 5.430451 10.758953 36 H 6.030852 4.880480 4.037370 2.570286 9.725794 37 H 10.054605 8.034045 8.076848 3.349663 7.731538 38 H 11.850384 9.953030 9.787409 4.090937 5.633239 39 H 13.950843 12.179314 11.880607 5.838997 3.490920 40 H 12.497824 11.280311 10.588975 4.861902 3.493137 41 H 10.078878 8.807519 8.150661 2.478401 5.649737 42 H 3.933202 3.307506 2.068397 4.962385 12.159537 43 H 4.154974 2.793122 2.085035 5.130880 12.479368 11 12 13 14 15 11 C 0.000000 12 C 2.092158 0.000000 13 C 3.480992 2.537418 0.000000 14 C 4.057255 3.614917 1.517758 0.000000 15 C 4.662027 4.124689 2.691160 1.570680 0.000000 16 C 5.049697 5.043633 3.894447 2.590592 1.479808 17 C 5.782858 5.747656 4.992586 3.828014 2.451823 18 C 6.360014 5.892210 5.311072 4.373047 2.813283 19 C 5.837619 4.978864 4.516245 3.893484 2.433465 20 C 4.888981 3.912946 3.184986 2.686305 1.470031 21 C 5.479269 4.794441 2.598793 1.469544 1.584042 22 C 6.612157 6.178157 3.885783 2.621241 2.680530 23 C 8.507218 8.408628 6.088453 4.794684 4.887629 24 C 8.798055 8.382195 6.045981 4.836343 4.719532 25 C 10.197216 9.653528 7.328633 6.190763 5.947859 26 C 11.284957 10.870365 8.493534 7.334542 7.187524 27 C 12.576115 12.063388 9.702485 8.585476 8.354986 28 C 12.883696 12.173559 9.895945 8.853014 8.476670 29 C 11.951617 11.107628 8.922945 7.939286 7.462657 30 C 10.587682 9.804355 7.595599 6.570094 6.132460 31 C 14.279850 13.510297 11.257034 10.248047 9.831883 32 H 1.080203 3.136216 4.463174 4.873810 5.430826 33 H 3.150208 1.079563 2.876744 4.063644 4.431572 34 H 5.116937 5.456676 4.160552 2.759514 2.219742 35 H 7.420907 6.942987 6.348358 5.372669 3.805408 36 H 5.952779 4.892965 2.757005 2.178426 2.211830 37 H 9.280727 9.332504 7.031598 5.735942 5.864770 38 H 11.217752 10.982141 8.579960 7.388742 7.383729 39 H 13.428852 12.998983 10.608298 9.477521 9.304193 40 H 12.375974 11.388660 9.316566 8.419476 7.843609 41 H 9.910722 8.999240 6.899693 5.948119 5.403797 42 H 4.145440 2.666268 1.086398 2.176399 2.905380 43 H 3.904061 3.175189 1.093001 2.120648 3.560887 16 17 18 19 20 16 C 0.000000 17 C 1.346399 0.000000 18 C 2.412866 1.449183 0.000000 19 C 2.772653 2.381074 1.350117 0.000000 20 C 2.440518 2.730526 2.350616 1.335754 0.000000 21 C 2.639628 3.732616 4.054885 3.638280 2.644946 22 C 3.100813 4.135043 4.640631 4.577987 3.861020 23 C 4.748707 5.590538 6.309152 6.614977 6.126463 24 C 4.819437 5.536549 5.946612 6.131935 5.729623 25 C 6.056314 6.587534 6.803199 7.013462 6.773117 26 C 7.171256 7.702876 8.028459 8.334846 8.100392 27 C 8.360201 8.780022 8.970065 9.279175 9.146576 28 C 8.592769 8.894608 8.856712 9.087407 9.061581 29 C 7.696658 7.957988 7.771218 7.899617 7.904243 30 C 6.388267 6.754494 6.668348 6.773088 6.673053 31 C 9.949583 10.175186 10.051667 10.286504 10.334611 32 H 5.578494 6.238012 6.942809 6.575178 5.731857 33 H 5.522816 6.137544 6.035471 4.945715 3.930628 34 H 1.082034 2.111733 3.398041 3.854521 3.429475 35 H 3.307181 2.186105 1.088457 2.159849 3.326936 36 H 3.478973 4.385717 4.370510 3.695245 2.711675 37 H 5.577219 6.363927 7.170084 7.581697 7.136636 38 H 7.269928 7.892093 8.398980 8.757997 8.443318 39 H 9.244578 9.674326 9.935595 10.295100 10.154434 40 H 8.157187 8.315608 7.942173 7.995396 8.094829 41 H 5.797280 6.124597 5.883853 5.863734 5.783331 42 H 4.304752 5.247014 5.269380 4.266093 2.962125 43 H 4.680917 5.880298 6.294737 5.549959 4.219310 21 22 23 24 25 21 C 0.000000 22 C 1.477153 0.000000 23 C 3.889246 2.423875 0.000000 24 C 3.612190 2.217251 1.367359 0.000000 25 C 4.863769 3.588606 2.539930 1.475898 0.000000 26 C 6.093502 4.721504 3.029757 2.508581 1.400429 27 C 7.278760 5.973957 4.411035 3.779784 2.421913 28 C 7.450189 6.309385 5.210519 4.270784 2.795020 29 C 6.490090 5.520760 4.950572 3.765075 2.421810 30 C 5.130561 4.135884 3.768304 2.485931 1.399889 31 C 8.828364 7.727490 6.621909 5.706215 4.230465 32 H 6.304975 7.325804 9.050347 9.461563 10.889513 33 H 5.010979 6.462664 8.797742 8.609904 9.786114 34 H 2.962570 3.079915 4.316047 4.690193 6.019561 35 H 4.885560 5.277306 6.696170 6.245420 6.910479 36 H 1.085143 2.128389 4.478823 3.909778 4.946439 37 H 4.932024 3.482960 1.080076 2.210875 2.943507 38 H 6.288646 4.841023 2.738702 2.738053 2.162304 39 H 8.220197 6.865901 5.072833 4.653786 3.404691 40 H 6.950822 6.156486 5.889953 4.632647 3.404650 41 H 4.480475 3.741650 4.033845 2.677736 2.146991 42 H 2.758372 4.154022 6.488020 6.216872 7.367271 43 H 3.076813 4.111412 6.090110 6.144404 7.429989 26 27 28 29 30 26 C 0.000000 27 C 1.385499 0.000000 28 C 2.408199 1.399635 0.000000 29 C 2.787589 2.425000 1.399015 0.000000 30 C 2.412719 2.787793 2.408279 1.386057 0.000000 31 C 3.720289 2.454083 1.435446 2.454698 3.721193 32 H 11.919408 13.236858 13.612966 12.730833 11.357111 33 H 11.056838 12.181259 12.176300 11.041172 9.793307 34 H 6.990261 8.252206 8.658504 7.906375 6.579291 35 H 8.089226 8.909458 8.703653 7.627965 6.657847 36 H 6.250217 7.318797 7.318943 6.247384 4.960157 37 H 2.923912 4.254135 5.283870 5.303712 4.304043 38 H 1.084356 2.131403 3.384877 3.871783 3.401476 39 H 2.147077 1.083965 2.156788 3.406798 3.871741 40 H 3.871655 3.406926 2.156191 1.084074 2.147689 41 H 3.391951 3.871096 3.392890 2.145205 1.083341 42 H 8.609918 9.730016 9.774208 8.704823 7.438268 43 H 8.498973 9.723567 10.003574 9.119290 7.804268 31 32 33 34 35 31 C 0.000000 32 H 15.022069 0.000000 33 H 13.465058 4.165620 0.000000 34 H 10.046703 5.512299 6.079426 0.000000 35 H 9.808782 7.970356 7.032316 4.190593 0.000000 36 H 8.636653 6.876035 4.876313 3.972016 5.134111 37 H 6.623881 9.745227 9.775797 5.018208 7.497413 38 H 4.583469 11.782913 11.262621 6.929039 8.530630 39 H 2.674934 14.052411 13.153505 9.056171 9.862418 40 H 2.676019 13.196871 11.227955 8.489919 7.722031 41 H 4.597153 10.724832 8.921427 6.142393 5.904646 42 H 11.081834 5.194617 2.573165 4.781402 6.252561 43 H 11.366334 4.810912 3.530144 4.758660 7.315558 36 37 38 39 40 36 H 0.000000 37 H 5.551285 0.000000 38 H 6.588964 2.281058 0.000000 39 H 8.308915 4.708381 2.454777 0.000000 40 H 6.577727 6.321368 4.955819 4.301701 0.000000 41 H 4.180351 4.774919 4.295211 4.955047 2.476677 42 H 2.493518 7.494858 8.824155 10.685851 8.982396 43 H 3.218101 6.969084 8.504743 10.575880 9.574924 41 42 43 41 H 0.000000 42 H 6.643193 0.000000 43 H 7.203981 1.776959 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3249908 0.0642610 0.0618947 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.0079367566 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2862.9738156928 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ 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-94797.chk" B after Tr= -0.000012 0.000006 -0.000005 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36561243. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1314. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 1759 1314. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2901. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2359 1519. Error on total polarization charges = 0.00838 SCF Done: E(RwB97XD) = -1754.31092692 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 0.000001549 -0.000000368 0.000000136 2 9 -0.000000106 -0.000002389 -0.000000108 3 9 -0.000001342 0.000001109 -0.000000093 4 8 0.000001515 0.000000677 0.000000040 5 1 0.000001650 0.000000632 0.000000252 6 7 0.000000393 0.000001910 0.000000070 7 7 0.000001200 0.000001337 0.000000133 8 7 0.000000552 0.000001767 0.000000213 9 7 -0.000000072 0.000000020 -0.000000047 10 7 -0.000001665 -0.000001398 -0.000000281 11 6 0.000001084 0.000001337 0.000000281 12 6 -0.000000009 0.000001971 0.000000043 13 6 0.000000462 0.000001865 0.000000129 14 6 0.000000261 0.000000417 0.000000097 15 6 0.000000029 0.000000376 -0.000000098 16 6 0.000000077 -0.000000819 -0.000000073 17 6 -0.000000584 -0.000001727 -0.000000139 18 6 -0.000001410 -0.000001269 -0.000000120 19 6 -0.000001655 -0.000000454 -0.000000126 20 6 -0.000001369 0.000000085 -0.000000120 21 6 0.000000113 0.000000747 -0.000000033 22 6 0.000000595 0.000000128 0.000000135 23 6 0.000001533 -0.000000674 0.000000052 24 6 0.000000417 -0.000000478 0.000000072 25 6 0.000000099 -0.000000627 -0.000000047 26 6 0.000000620 -0.000000976 -0.000000096 27 6 0.000000152 -0.000001339 -0.000000050 28 6 -0.000000808 -0.000001090 -0.000000256 29 6 -0.000001303 -0.000000584 -0.000000302 30 6 -0.000000880 -0.000000596 -0.000000099 31 6 -0.000001311 -0.000001142 0.000000156 32 1 0.000001594 0.000001098 0.000000197 33 1 -0.000000650 0.000002412 0.000000129 34 1 0.000000850 -0.000001072 -0.000000000 35 1 -0.000001945 -0.000001958 -0.000000252 36 1 -0.000000533 0.000001051 0.000000091 37 1 0.000001907 -0.000001030 0.000000060 38 1 0.000001329 -0.000001037 0.000000080 39 1 0.000000571 -0.000001421 -0.000000020 40 1 -0.000002152 -0.000000598 -0.000000206 41 1 -0.000001372 -0.000000268 -0.000000114 42 1 -0.000000304 0.000002076 0.000000100 43 1 0.000000913 0.000002298 0.000000212 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002412 RMS 0.000000967 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 0.000000085 Search for a local minimum. Step number 32 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 32 DE= 1.05D-11 DEPred=-6.27D-12 R=-1.67D+00 Trust test=-1.67D+00 RLast= 4.43D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 1 1 1 1 1 1 1 1 -1 1 0 Eigenvalues --- 0.00187 0.00295 0.00343 0.00910 0.01115 Eigenvalues --- 0.01248 0.01521 0.01547 0.01647 0.01801 Eigenvalues --- 0.01853 0.01885 0.01941 0.02056 0.02101 Eigenvalues --- 0.02113 0.02152 0.02156 0.02162 0.02193 Eigenvalues --- 0.02205 0.02214 0.02222 0.02239 0.02368 Eigenvalues --- 0.02434 0.02500 0.02522 0.02552 0.02595 Eigenvalues --- 0.02855 0.03276 0.04508 0.05137 0.05151 Eigenvalues --- 0.05437 0.05821 0.06452 0.06655 0.06808 Eigenvalues --- 0.08037 0.08113 0.09221 0.10045 0.12107 Eigenvalues --- 0.13028 0.15242 0.15850 0.15902 0.15953 Eigenvalues --- 0.15998 0.16002 0.16004 0.16014 0.16091 Eigenvalues --- 0.16571 0.17630 0.18509 0.20520 0.20678 Eigenvalues --- 0.22001 0.22525 0.22786 0.22915 0.23743 Eigenvalues --- 0.23914 0.24104 0.24514 0.24628 0.24945 Eigenvalues --- 0.24999 0.25112 0.25358 0.25939 0.27857 Eigenvalues --- 0.29053 0.29930 0.30393 0.31037 0.32382 Eigenvalues --- 0.33292 0.33571 0.34398 0.34723 0.34994 Eigenvalues --- 0.35102 0.35149 0.35263 0.35353 0.35399 Eigenvalues --- 0.35430 0.35462 0.35576 0.35748 0.35834 Eigenvalues --- 0.35987 0.36017 0.36785 0.40057 0.40792 Eigenvalues --- 0.41983 0.42539 0.43841 0.45827 0.46383 Eigenvalues --- 0.46622 0.47788 0.48126 0.48800 0.50104 Eigenvalues --- 0.50317 0.51033 0.51382 0.52331 0.53398 Eigenvalues --- 0.54771 0.56240 0.56853 0.57982 0.60286 Eigenvalues --- 0.64341 0.68776 1.28444 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 32 31 30 29 28 27 26 25 24 23 RFO step: Lambda=-1.91309626D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.87207602D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00008281 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29304 0.00000 0.00000 0.00000 0.00000 3.29304 R2 3.24018 -0.00000 0.00000 0.00000 0.00000 3.24018 R3 2.53678 -0.00000 0.00000 0.00000 0.00000 2.53678 R4 2.55221 0.00000 0.00000 -0.00000 -0.00000 2.55221 R5 1.84800 -0.00000 0.00000 0.00000 0.00000 1.84800 R6 2.60080 -0.00000 0.00000 -0.00000 -0.00000 2.60080 R7 2.55997 0.00000 0.00000 0.00000 0.00000 2.55997 R8 2.49910 -0.00000 0.00000 0.00000 0.00000 2.49910 R9 2.55995 -0.00000 0.00000 -0.00000 -0.00000 2.55995 R10 2.49648 -0.00000 0.00000 -0.00000 -0.00000 2.49648 R11 2.53354 0.00000 0.00000 -0.00000 -0.00000 2.53354 R12 2.74557 -0.00000 0.00000 0.00000 0.00000 2.74557 R13 2.45942 0.00000 0.00000 -0.00000 -0.00000 2.45942 R14 2.60205 0.00000 0.00000 0.00000 0.00000 2.60205 R15 2.19169 -0.00000 0.00000 -0.00000 -0.00000 2.19169 R16 2.04129 -0.00000 0.00000 0.00000 0.00000 2.04129 R17 2.04008 0.00000 0.00000 0.00000 0.00000 2.04008 R18 2.86815 0.00000 0.00000 -0.00000 -0.00000 2.86815 R19 2.05300 -0.00000 0.00000 0.00000 0.00000 2.05300 R20 2.06547 -0.00000 0.00000 0.00000 0.00000 2.06547 R21 2.96815 0.00000 0.00000 -0.00000 -0.00000 2.96815 R22 2.77704 0.00000 0.00000 0.00000 0.00000 2.77704 R23 2.79643 0.00000 0.00000 0.00000 0.00000 2.79643 R24 2.77796 -0.00000 0.00000 0.00000 0.00000 2.77796 R25 2.99341 -0.00000 0.00000 -0.00000 -0.00000 2.99340 R26 2.54433 -0.00000 0.00000 -0.00000 -0.00000 2.54432 R27 2.04475 0.00000 0.00000 0.00000 0.00000 2.04475 R28 2.73856 0.00000 0.00000 0.00000 0.00000 2.73856 R29 2.55135 -0.00000 0.00000 -0.00000 -0.00000 2.55135 R30 2.05689 0.00000 0.00000 -0.00000 -0.00000 2.05689 R31 2.52421 -0.00000 0.00000 -0.00000 -0.00000 2.52421 R32 2.79141 0.00000 0.00000 0.00000 0.00000 2.79142 R33 2.05062 -0.00000 0.00000 0.00000 0.00000 2.05062 R34 2.58393 -0.00000 0.00000 -0.00000 -0.00000 2.58393 R35 2.04105 -0.00000 0.00000 0.00000 0.00000 2.04105 R36 2.78904 -0.00000 0.00000 -0.00000 -0.00000 2.78904 R37 2.64643 -0.00000 0.00000 -0.00000 -0.00000 2.64643 R38 2.64541 -0.00000 0.00000 -0.00000 -0.00000 2.64541 R39 2.61821 0.00000 0.00000 0.00000 0.00000 2.61821 R40 2.04914 -0.00000 0.00000 0.00000 0.00000 2.04914 R41 2.64493 0.00000 0.00000 0.00000 0.00000 2.64493 R42 2.04840 0.00000 0.00000 0.00000 0.00000 2.04840 R43 2.64376 0.00000 0.00000 0.00000 0.00000 2.64376 R44 2.71260 0.00000 0.00000 0.00000 0.00000 2.71260 R45 2.61927 0.00000 0.00000 0.00000 0.00000 2.61927 R46 2.04860 0.00000 0.00000 0.00000 0.00000 2.04860 R47 2.04722 -0.00000 0.00000 0.00000 0.00000 2.04722 A1 1.55382 -0.00000 0.00000 -0.00000 -0.00000 1.55382 A2 1.86579 0.00000 0.00000 -0.00000 -0.00000 1.86579 A3 1.79398 -0.00000 0.00000 -0.00000 -0.00000 1.79398 A4 1.79334 -0.00000 0.00000 0.00000 0.00000 1.79334 A5 1.90975 -0.00000 0.00000 -0.00000 -0.00000 1.90975 A6 2.09552 -0.00000 0.00000 0.00000 0.00000 2.09552 A7 2.27767 0.00000 0.00000 -0.00000 -0.00000 2.27767 A8 1.94989 -0.00000 0.00000 -0.00000 -0.00000 1.94989 A9 2.00092 0.00000 0.00000 0.00000 0.00000 2.00092 A10 2.15845 -0.00000 0.00000 -0.00000 -0.00000 2.15845 A11 2.12382 -0.00000 0.00000 0.00000 0.00000 2.12382 A12 1.92676 0.00000 0.00000 0.00000 0.00000 1.92676 A13 2.21229 0.00000 0.00000 -0.00000 -0.00000 2.21229 A14 2.14413 -0.00000 0.00000 -0.00000 -0.00000 2.14413 A15 1.92572 -0.00000 0.00000 0.00000 0.00000 1.92572 A16 1.88882 0.00000 0.00000 -0.00000 -0.00000 1.88882 A17 1.90501 0.00000 0.00000 0.00000 0.00000 1.90501 A18 1.96050 0.00000 0.00000 -0.00000 -0.00000 1.96050 A19 1.87661 -0.00000 0.00000 0.00000 0.00000 1.87661 A20 1.90664 -0.00000 0.00000 -0.00000 -0.00000 1.90664 A21 1.97503 -0.00000 0.00000 0.00000 0.00000 1.97503 A22 2.00789 0.00000 0.00000 0.00000 0.00000 2.00789 A23 2.00664 0.00000 0.00000 0.00000 0.00000 2.00664 A24 2.11579 0.00000 0.00000 -0.00000 -0.00000 2.11579 A25 2.11004 0.00000 0.00000 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2.10200 A63 2.07341 -0.00000 0.00000 0.00000 0.00000 2.07341 A64 2.08894 -0.00000 0.00000 0.00000 0.00000 2.08894 A65 2.09960 0.00000 0.00000 0.00000 0.00000 2.09960 A66 2.09463 0.00000 0.00000 -0.00000 -0.00000 2.09463 A67 2.09625 -0.00000 0.00000 -0.00000 -0.00000 2.09625 A68 2.09265 0.00000 0.00000 -0.00000 -0.00000 2.09265 A69 2.09428 0.00000 0.00000 0.00000 0.00000 2.09428 A70 2.08913 -0.00000 0.00000 -0.00000 -0.00000 2.08913 A71 2.09442 0.00000 0.00000 -0.00000 -0.00000 2.09442 A72 2.09963 0.00000 0.00000 0.00000 0.00000 2.09963 A73 2.10754 0.00000 0.00000 0.00000 0.00000 2.10754 A74 2.07912 -0.00000 0.00000 -0.00000 -0.00000 2.07912 A75 2.09653 -0.00000 0.00000 0.00000 0.00000 2.09653 A76 3.14130 0.00000 0.00000 -0.00000 -0.00000 3.14130 A77 3.14161 -0.00000 0.00000 -0.00000 -0.00000 3.14160 D1 0.00755 -0.00000 0.00000 -0.00000 -0.00000 0.00755 D2 3.13404 0.00000 0.00000 -0.00000 -0.00000 3.13403 D3 -0.00857 0.00000 0.00000 0.00000 0.00000 -0.00857 D4 3.12223 -0.00000 0.00000 -0.00001 -0.00001 3.12222 D5 -0.84982 0.00000 0.00000 -0.00001 -0.00001 -0.84983 D6 1.68634 0.00000 0.00000 -0.00001 -0.00001 1.68633 D7 2.90928 -0.00000 0.00000 -0.00001 -0.00001 2.90928 D8 -0.00811 -0.00000 0.00000 0.00000 0.00000 -0.00811 D9 3.13417 -0.00000 0.00000 -0.00000 -0.00000 3.13417 D10 0.00724 0.00000 0.00000 -0.00000 -0.00000 0.00724 D11 -3.13091 0.00000 0.00000 0.00000 0.00000 -3.13090 D12 -0.00063 -0.00000 0.00000 -0.00000 -0.00000 -0.00063 D13 3.11945 -0.00000 0.00000 0.00001 0.00001 3.11945 D14 0.00553 0.00000 0.00000 0.00000 0.00000 0.00553 D15 -3.13674 0.00000 0.00000 0.00000 0.00000 -3.13673 D16 -0.00442 0.00000 0.00000 0.00000 0.00000 -0.00442 D17 3.13389 0.00000 0.00000 -0.00000 -0.00000 3.13389 D18 -3.12152 0.00000 0.00000 -0.00001 -0.00001 -3.12153 D19 0.01678 0.00000 0.00000 -0.00001 -0.00001 0.01677 D20 -0.84183 0.00000 0.00000 0.00002 0.00002 -0.84181 D21 -2.99327 0.00000 0.00000 0.00002 0.00002 -2.99324 D22 1.21665 0.00000 0.00000 0.00002 0.00002 1.21667 D23 2.27307 0.00000 0.00000 0.00003 0.00003 2.27311 D24 0.12164 0.00000 0.00000 0.00003 0.00003 0.12167 D25 -1.95163 0.00000 0.00000 0.00003 0.00003 -1.95159 D26 -0.00427 -0.00000 0.00000 0.00000 0.00000 -0.00427 D27 -3.13172 -0.00000 0.00000 0.00000 0.00000 -3.13172 D28 -0.00262 0.00000 0.00000 0.00000 0.00000 -0.00262 D29 -3.13488 0.00000 0.00000 0.00001 0.00001 -3.13488 D30 1.17194 0.00000 0.00000 -0.00000 -0.00000 1.17193 D31 -1.32244 0.00000 0.00000 -0.00001 -0.00001 -1.32245 D32 -2.62783 0.00000 0.00000 -0.00000 -0.00000 -2.62783 D33 -3.00211 0.00000 0.00000 -0.00000 -0.00000 -3.00211 D34 0.78670 0.00000 0.00000 -0.00001 -0.00001 0.78669 D35 -0.51869 0.00000 0.00000 -0.00000 -0.00000 -0.51870 D36 -0.90392 0.00000 0.00000 -0.00000 -0.00000 -0.90393 D37 2.88488 0.00000 0.00000 -0.00001 -0.00001 2.88488 D38 1.57949 0.00000 0.00000 -0.00000 -0.00000 1.57949 D39 -0.03446 0.00000 0.00000 0.00001 0.00001 -0.03445 D40 -2.58445 0.00000 0.00000 0.00001 0.00001 -2.58444 D41 2.44868 0.00000 0.00000 0.00002 0.00002 2.44869 D42 -0.10131 -0.00000 0.00000 0.00001 0.00001 -0.10130 D43 0.07858 0.00000 0.00000 -0.00001 -0.00001 0.07857 D44 2.67211 0.00000 0.00000 -0.00000 -0.00000 2.67211 D45 -2.39380 0.00000 0.00000 -0.00001 -0.00001 -2.39381 D46 0.19973 0.00000 0.00000 -0.00000 -0.00000 0.19973 D47 -2.89633 -0.00000 0.00000 -0.00001 -0.00001 -2.89634 D48 0.26215 -0.00000 0.00000 -0.00001 -0.00001 0.26215 D49 -0.27479 -0.00000 0.00000 -0.00001 -0.00001 -0.27480 D50 2.88369 0.00000 0.00000 -0.00000 -0.00000 2.88369 D51 2.28131 -0.00000 0.00000 -0.00001 -0.00001 2.28129 D52 -0.84340 -0.00000 0.00000 -0.00001 -0.00001 -0.84340 D53 0.05889 -0.00000 0.00000 0.00001 0.00001 0.05891 D54 3.08812 0.00000 0.00000 0.00001 0.00001 3.08813 D55 -2.51433 0.00000 0.00000 0.00001 0.00001 -2.51432 D56 0.51490 0.00000 0.00000 0.00001 0.00001 0.51491 D57 1.21945 0.00000 0.00000 0.00002 0.00002 1.21947 D58 -2.03451 0.00000 0.00000 0.00002 0.00002 -2.03449 D59 -0.22433 0.00000 0.00000 0.00001 0.00001 -0.22433 D60 -2.56578 0.00000 0.00000 0.00001 0.00001 -2.56577 D61 2.28270 0.00000 0.00000 0.00000 0.00000 2.28270 D62 -0.05874 0.00000 0.00000 0.00000 0.00000 -0.05874 D63 3.13203 0.00000 0.00000 0.00000 0.00000 3.13203 D64 -0.20394 0.00000 0.00000 0.00000 0.00000 -0.20393 D65 -0.02665 -0.00000 0.00000 -0.00000 -0.00000 -0.02665 D66 2.92057 -0.00000 0.00000 -0.00000 -0.00000 2.92057 D67 -2.83768 -0.00000 0.00000 0.00000 0.00000 -2.83768 D68 0.48450 -0.00000 0.00000 0.00000 0.00000 0.48450 D69 0.49456 0.00000 0.00000 0.00000 0.00000 0.49456 D70 -2.46644 0.00000 0.00000 0.00000 0.00000 -2.46644 D71 -0.25981 -0.00000 0.00000 -0.00000 -0.00000 -0.25982 D72 2.68904 -0.00000 0.00000 -0.00000 -0.00000 2.68904 D73 2.77082 0.00000 0.00000 -0.00001 -0.00001 2.77081 D74 -0.25483 -0.00000 0.00000 -0.00000 -0.00000 -0.25483 D75 -0.06916 0.00000 0.00000 0.00007 0.00007 -0.06909 D76 3.05651 0.00000 0.00000 0.00007 0.00007 3.05658 D77 1.26322 0.00000 0.00000 0.00006 0.00006 1.26328 D78 -1.89430 0.00000 0.00000 0.00006 0.00006 -1.89423 D79 -2.68468 0.00000 0.00000 0.00006 0.00006 -2.68462 D80 0.44099 0.00000 0.00000 0.00006 0.00006 0.44105 D81 0.00826 -0.00000 0.00000 -0.00001 -0.00001 0.00825 D82 3.13970 -0.00000 0.00000 -0.00001 -0.00001 3.13969 D83 -3.12139 0.00000 0.00000 0.00001 0.00001 -3.12139 D84 0.01005 -0.00000 0.00000 0.00000 0.00000 0.01005 D85 -2.95314 0.00000 0.00000 0.00003 0.00003 -2.95311 D86 0.18892 0.00000 0.00000 0.00003 0.00003 0.18895 D87 0.19903 0.00000 0.00000 0.00003 0.00003 0.19906 D88 -2.94210 0.00000 0.00000 0.00004 0.00004 -2.94206 D89 -3.13229 0.00000 0.00000 0.00000 0.00000 -3.13228 D90 0.02182 0.00000 0.00000 0.00001 0.00001 0.02182 D91 0.00885 0.00000 0.00000 0.00000 0.00000 0.00885 D92 -3.12024 -0.00000 0.00000 0.00000 0.00000 -3.12023 D93 3.13425 -0.00000 0.00000 -0.00001 -0.00001 3.13425 D94 -0.00632 -0.00000 0.00000 -0.00000 -0.00000 -0.00632 D95 -0.00689 -0.00000 0.00000 -0.00000 -0.00000 -0.00689 D96 3.13573 0.00000 0.00000 0.00000 0.00000 3.13573 D97 -0.00478 0.00000 0.00000 0.00000 0.00000 -0.00478 D98 -3.14010 -0.00000 0.00000 0.00000 0.00000 -3.14010 D99 3.12451 0.00000 0.00000 0.00000 0.00000 3.12451 D100 -0.01082 0.00000 0.00000 -0.00000 -0.00000 -0.01082 D101 -0.00135 -0.00000 0.00000 -0.00000 -0.00000 -0.00135 D102 -3.13954 -0.00000 0.00000 -0.00000 -0.00000 -3.13954 D103 3.13399 0.00000 0.00000 -0.00000 -0.00000 3.13399 D104 -0.00420 -0.00000 0.00000 -0.00000 -0.00000 -0.00420 D105 0.00328 -0.00000 0.00000 0.00000 0.00000 0.00328 D106 -3.14003 -0.00000 0.00000 -0.00000 -0.00000 -3.14003 D107 3.14146 0.00000 0.00000 0.00000 0.00000 3.14147 D108 -0.00185 0.00000 0.00000 0.00000 0.00000 -0.00185 D109 0.00090 0.00000 0.00000 0.00000 0.00000 0.00090 D110 3.14146 -0.00000 0.00000 -0.00000 -0.00000 3.14146 D111 -3.13897 0.00000 0.00000 0.00000 0.00000 -3.13897 D112 0.00159 -0.00000 0.00000 -0.00000 -0.00000 0.00159 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000357 0.000006 NO RMS Displacement 0.000083 0.000004 NO Predicted change in Energy=-7.823534D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.698712 5.255579 7.297056 2 9 0 -1.098356 8.020907 3.889360 3 9 0 3.916404 9.708262 4.006321 4 8 0 3.114791 5.639103 4.848430 5 1 0 3.293401 5.419491 3.912379 6 7 0 5.245548 7.458538 0.932324 7 7 0 4.379115 6.034025 2.446576 8 7 0 4.970307 7.082080 3.068827 9 7 0 2.057578 7.509866 8.469822 10 7 0 -0.507824 9.397740 15.390411 11 6 0 4.568076 6.309433 1.168414 12 6 0 5.475837 7.918179 2.150772 13 6 0 4.955353 7.170341 4.518961 14 6 0 3.553403 6.928315 5.047686 15 6 0 2.441501 8.032675 4.942355 16 6 0 1.081365 7.560701 4.600149 17 6 0 0.136006 8.437704 4.212915 18 6 0 0.376399 9.857420 4.376477 19 6 0 1.664981 10.258639 4.339162 20 6 0 2.680479 9.398542 4.454206 21 6 0 3.101122 7.551006 6.299588 22 6 0 2.320511 6.882236 7.360424 23 6 0 1.044281 5.475784 8.866511 24 6 0 1.333910 6.725468 9.339879 25 6 0 0.939475 7.282813 10.648336 26 6 0 0.403401 6.470795 11.655537 27 6 0 0.027319 7.009779 12.875237 28 6 0 0.189695 8.380508 13.107001 29 6 0 0.730816 9.201261 12.111614 30 6 0 1.101357 8.651354 10.894463 31 6 0 -0.196060 8.943317 14.369912 32 1 0 4.204334 5.657475 0.387721 33 1 0 5.989698 8.831445 2.410287 34 1 0 0.851260 6.506421 4.679792 35 1 0 -0.454199 10.488480 4.687295 36 1 0 3.741272 8.326354 6.707728 37 1 0 0.481708 4.685439 9.341308 38 1 0 0.286191 5.404478 11.497240 39 1 0 -0.385543 6.374039 13.650066 40 1 0 0.857174 10.262476 12.293473 41 1 0 1.520950 9.280573 10.118801 42 1 0 5.341402 8.145020 4.803967 43 1 0 5.601845 6.391936 4.932221 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.204135 0.000000 3 F 5.964351 5.292320 0.000000 4 O 2.854495 4.933904 4.231996 0.000000 5 H 3.745122 5.104451 4.334802 0.977917 0.000000 6 N 7.612023 7.021783 4.034519 4.815222 4.104792 7 N 5.596221 6.002667 4.018324 2.742878 1.924838 8 N 5.649545 6.195429 2.981014 2.948238 2.507547 9 N 2.566316 5.585850 5.311405 4.210931 5.164031 10 N 9.355678 11.598215 12.217517 11.763676 12.728748 11 C 6.848658 6.514686 4.475537 4.012966 3.153749 12 C 6.916673 6.800975 3.013187 4.248069 3.756292 13 C 4.689332 6.145506 2.789849 2.416798 2.489076 14 C 3.361189 4.916741 2.990705 1.376282 1.906062 15 C 3.715995 3.693173 2.420555 2.488238 2.935185 16 C 3.601113 2.338417 3.605842 2.808737 3.154506 17 C 4.698925 1.342407 3.993546 4.136328 4.378250 18 C 5.608497 2.405194 3.562429 5.051310 5.330994 19 C 5.812133 3.584103 2.341496 4.868411 5.123597 20 C 5.119552 4.061591 1.350569 3.804921 4.062277 21 C 2.868917 4.864732 3.252308 2.400296 3.206103 22 C 1.742603 5.003350 4.667259 2.913139 3.869775 23 C 1.714631 5.986700 7.055806 4.523125 5.441060 24 C 2.542987 6.107557 6.634243 4.952256 5.916328 25 C 3.989637 7.097979 7.672110 6.408799 7.374691 26 C 4.706478 8.060498 9.018474 7.374283 8.331497 27 C 6.081683 9.112382 10.053082 8.708666 9.671046 28 C 6.767406 9.314146 9.923390 9.180168 10.146019 29 C 6.299619 8.505561 8.723576 8.433632 9.385951 30 C 4.982917 7.369374 7.515853 7.048553 7.999969 31 C 8.198468 10.559686 11.175935 10.608402 11.573837 32 H 7.360609 6.779808 5.439305 4.591880 3.648239 33 H 7.421583 7.285955 2.759471 4.939705 4.600840 34 H 3.022061 2.592191 4.483353 2.429867 2.781078 35 H 6.231303 2.672182 4.491618 6.023298 6.351350 36 H 3.734839 5.608788 3.039398 3.327280 4.057637 37 H 2.446451 6.583744 8.092463 5.294199 6.157736 38 H 4.433839 8.163486 9.370958 7.229295 8.159268 39 H 6.779071 9.924296 11.073644 9.500593 10.453150 40 H 7.123299 8.915035 8.851154 9.049922 9.981605 41 H 4.918783 6.874115 6.579021 6.601321 7.521250 42 H 5.275752 6.505566 2.260660 3.352521 3.523882 43 H 4.702999 6.973794 3.833539 2.599850 2.704559 6 7 8 9 10 6 N 0.000000 7 N 2.252311 0.000000 8 N 2.186807 1.354668 0.000000 9 N 8.184111 6.621717 6.151239 0.000000 10 N 15.681139 14.238667 13.681873 7.618393 0.000000 11 C 1.354677 1.321081 2.090537 7.813719 15.413229 12 C 1.322467 2.200077 1.340690 7.195945 14.604156 13 C 3.609881 2.432703 1.452894 4.911383 12.369157 14 C 4.481149 2.871816 2.438676 3.779777 11.382601 15 C 4.926729 3.738698 3.287643 3.586607 10.941838 16 C 5.550117 4.224189 4.206886 3.991233 11.060289 17 C 6.150485 5.186675 5.149478 4.761783 11.237109 18 C 6.428487 5.862133 5.524170 5.009276 11.058929 19 C 5.680455 5.366169 4.757043 4.977172 11.295679 20 C 4.769366 4.270354 3.539574 4.481102 11.391482 21 C 5.780540 4.333613 3.761856 2.408443 9.953793 22 C 7.085792 5.394740 5.047689 1.301467 8.877383 23 C 9.194198 7.255916 7.183801 2.306864 7.768658 24 C 9.301898 7.567628 7.257868 1.376944 6.866001 25 C 10.628925 8.981062 8.587017 2.459193 5.390257 26 C 11.807173 10.040021 9.744839 3.736944 4.831835 27 C 13.040877 11.342274 10.981986 4.876445 3.509251 28 C 13.214933 11.691958 11.193976 5.074488 2.595238 29 C 12.181807 10.805296 10.209613 4.228919 3.510463 30 C 10.855476 9.431909 8.869723 2.845389 4.833229 31 C 14.573416 13.098174 12.564636 6.476475 1.159791 32 H 2.150476 2.100291 3.131220 8.565061 16.163995 33 H 2.150119 3.228136 2.129111 7.343440 14.526600 34 H 5.853189 4.201925 4.460173 4.102004 11.176950 35 H 7.467762 6.944344 6.606683 5.430348 10.758685 36 H 6.030858 4.880475 4.037369 2.570302 9.725825 37 H 10.054614 8.034039 8.076844 3.349662 7.731534 38 H 11.850394 9.953033 9.787412 4.090932 5.633239 39 H 13.950853 12.179317 11.880617 5.838995 3.490920 40 H 12.497825 11.280304 10.588998 4.861907 3.493138 41 H 10.078879 8.807509 8.150679 2.478407 5.649738 42 H 3.933201 3.307505 2.068397 4.962401 12.159588 43 H 4.154969 2.793135 2.085036 5.130909 12.479450 11 12 13 14 15 11 C 0.000000 12 C 2.092157 0.000000 13 C 3.480993 2.537417 0.000000 14 C 4.057256 3.614927 1.517758 0.000000 15 C 4.662029 4.124711 2.691158 1.570679 0.000000 16 C 5.049716 5.043672 3.894451 2.590593 1.479809 17 C 5.782886 5.747708 4.992592 3.828015 2.451824 18 C 6.360034 5.892257 5.311074 4.373046 2.813283 19 C 5.837622 4.978899 4.516244 3.893482 2.433463 20 C 4.888972 3.912967 3.184984 2.686305 1.470032 21 C 5.479270 4.794451 2.598790 1.469544 1.584041 22 C 6.612159 6.178167 3.885783 2.621241 2.680524 23 C 8.507220 8.408635 6.088448 4.794681 4.887629 24 C 8.798054 8.382207 6.045992 4.836344 4.719510 25 C 10.197213 9.653542 7.328654 6.190765 5.947823 26 C 11.284959 10.870377 8.493547 7.334544 7.187499 27 C 12.576115 12.063403 9.702507 8.585479 8.354951 28 C 12.883689 12.173579 9.895981 8.853020 8.476619 29 C 11.951605 11.107651 8.922988 7.939292 7.462594 30 C 10.587671 9.804375 7.595638 6.570099 6.132401 31 C 14.279842 13.510319 11.257075 10.248054 9.831828 32 H 1.080203 3.136216 4.463175 4.873809 5.430823 33 H 3.150208 1.079563 2.876741 4.063657 4.431603 34 H 5.116962 5.456714 4.160557 2.759515 2.219743 35 H 7.420930 6.943035 6.348356 5.372665 3.805406 36 H 5.952779 4.892972 2.757002 2.178428 2.211831 37 H 9.280730 9.332510 7.031590 5.735938 5.864773 38 H 11.217759 10.982149 8.579960 7.388741 7.383718 39 H 13.428855 12.998996 10.608315 9.477524 9.304165 40 H 12.375956 11.388686 9.316620 8.419484 7.843535 41 H 9.910705 8.999263 6.899739 5.948125 5.403726 42 H 4.145438 2.666266 1.086399 2.176399 2.905374 43 H 3.904066 3.175178 1.093001 2.120648 3.560885 16 17 18 19 20 16 C 0.000000 17 C 1.346399 0.000000 18 C 2.412866 1.449184 0.000000 19 C 2.772651 2.381073 1.350116 0.000000 20 C 2.440518 2.730527 2.350616 1.335754 0.000000 21 C 2.639622 3.732606 4.054876 3.638275 2.644950 22 C 3.100793 4.135017 4.640607 4.577974 3.861021 23 C 4.748694 5.590518 6.309136 6.614973 6.126468 24 C 4.819381 5.536469 5.946538 6.131891 5.729606 25 C 6.056230 6.587411 6.803079 7.013386 6.773083 26 C 7.171194 7.702782 8.028367 8.334788 8.100368 27 C 8.360120 8.779898 8.969941 9.279095 9.146541 28 C 8.592653 8.894432 8.856534 9.087291 9.061527 29 C 7.696520 7.957780 7.771004 7.899476 7.904176 30 C 6.388139 6.754305 6.668156 6.772962 6.672993 31 C 9.949458 10.174994 10.051470 10.286375 10.334551 32 H 5.578508 6.238034 6.942823 6.575173 5.731842 33 H 5.522863 6.137606 6.035533 4.945767 3.930666 34 H 1.082034 2.111733 3.398041 3.854519 3.429475 35 H 3.307181 2.186106 1.088457 2.159849 3.326936 36 H 3.478968 4.385709 4.370500 3.695243 2.711685 37 H 5.577213 6.363915 7.170078 7.581699 7.136644 38 H 7.269901 7.892047 8.398934 8.757969 8.443310 39 H 9.244510 9.674220 9.935489 10.295033 10.154405 40 H 8.157027 8.315365 7.941917 7.995226 8.094747 41 H 5.797129 6.124376 5.883624 5.863581 5.783256 42 H 4.304752 5.247014 5.269375 4.266087 2.962121 43 H 4.680921 5.880304 6.294737 5.549956 4.219308 21 22 23 24 25 21 C 0.000000 22 C 1.477153 0.000000 23 C 3.889246 2.423874 0.000000 24 C 3.612191 2.217250 1.367359 0.000000 25 C 4.863770 3.588605 2.539929 1.475897 0.000000 26 C 6.093500 4.721502 3.029759 2.508580 1.400429 27 C 7.278760 5.973956 4.411035 3.779784 2.421913 28 C 7.450192 6.309385 5.210518 4.270784 2.795020 29 C 6.490095 5.520762 4.950569 3.765075 2.421810 30 C 5.130566 4.135885 3.768301 2.485931 1.399889 31 C 8.828368 7.727490 6.621908 5.706216 4.230466 32 H 6.304974 7.325805 9.050349 9.461558 10.889502 33 H 5.010993 6.462678 8.797752 8.609922 9.786137 34 H 2.962563 3.079891 4.316027 4.690133 6.019476 35 H 4.885545 5.277276 6.696149 6.245330 6.910329 36 H 1.085143 2.128392 4.478823 3.909789 4.946457 37 H 4.932024 3.482960 1.080076 2.210874 2.943505 38 H 6.288641 4.841019 2.738708 2.738053 2.162304 39 H 8.220195 6.865900 5.072835 4.653786 3.404691 40 H 6.950830 6.156488 5.889949 4.632647 3.404650 41 H 4.480483 3.741652 4.033840 2.677735 2.146991 42 H 2.758367 4.154020 6.488015 6.216882 7.367294 43 H 3.076809 4.111413 6.090104 6.144426 7.430029 26 27 28 29 30 26 C 0.000000 27 C 1.385499 0.000000 28 C 2.408199 1.399635 0.000000 29 C 2.787589 2.425000 1.399015 0.000000 30 C 2.412719 2.787793 2.408279 1.386057 0.000000 31 C 3.720289 2.454083 1.435446 2.454699 3.721193 32 H 11.919406 13.236851 13.612947 12.730805 11.357086 33 H 11.056854 12.181281 12.176332 11.041211 9.793343 34 H 6.990198 8.252125 8.658391 7.906241 6.579166 35 H 8.089108 8.909299 8.703425 7.627693 6.657607 36 H 6.250223 7.318810 7.318970 6.247422 4.960194 37 H 2.923916 4.254136 5.283867 5.303706 4.304037 38 H 1.084356 2.131403 3.384877 3.871783 3.401476 39 H 2.147077 1.083965 2.156788 3.406798 3.871741 40 H 3.871655 3.406926 2.156191 1.084074 2.147689 41 H 3.391951 3.871096 3.392890 2.145206 1.083341 42 H 8.609930 9.730039 9.774248 8.704875 7.438313 43 H 8.499001 9.723609 10.003640 9.119370 7.804339 31 32 33 34 35 31 C 0.000000 32 H 15.022047 0.000000 33 H 13.465094 4.165620 0.000000 34 H 10.046581 5.512321 6.079469 0.000000 35 H 9.808529 7.970374 7.032378 4.190594 0.000000 36 H 8.636683 6.876033 4.876324 3.972009 5.134094 37 H 6.623878 9.745230 9.775805 5.018194 7.497402 38 H 4.583470 11.782922 11.262629 6.929010 8.530569 39 H 2.674934 14.052410 13.153523 9.056104 9.862282 40 H 2.676020 13.196835 11.228002 8.489766 7.721705 41 H 4.597153 10.724798 8.921469 6.142249 5.904363 42 H 11.081881 5.194616 2.573163 4.781402 6.252552 43 H 11.366410 4.810920 3.530126 4.758665 7.315554 36 37 38 39 40 36 H 0.000000 37 H 5.551284 0.000000 38 H 6.588958 2.281071 0.000000 39 H 8.308922 4.708385 2.454778 0.000000 40 H 6.577776 6.321360 4.955820 4.301700 0.000000 41 H 4.180404 4.774911 4.295211 4.955047 2.476678 42 H 2.493513 7.494851 8.824151 10.685866 8.982462 43 H 3.218094 6.969073 8.504747 10.575914 9.575021 41 42 43 41 H 0.000000 42 H 6.643252 0.000000 43 H 7.204064 1.776960 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3249939 0.0642615 0.0618948 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.0100910633 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2862.9759699475 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ 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-94797.chk" B after Tr= 0.000039 -0.000012 0.000011 Rot= 1.000000 0.000000 0.000001 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36561243. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 1314. Iteration 1 A*A^-1 deviation from orthogonality is 3.00D-15 for 1876 1314. Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 116. Iteration 1 A^-1*A deviation from orthogonality is 2.39D-15 for 3018 2941. Error on total polarization charges = 0.00838 SCF Done: E(RwB97XD) = -1754.31092692 A.U. after 5 cycles NFock= 5 Conv=0.29D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001550 -0.000000258 0.000000144 2 9 -0.000000032 -0.000002361 -0.000000162 3 9 -0.000001263 0.000000993 -0.000000096 4 8 0.000001375 0.000000567 0.000000035 5 1 0.000001630 0.000000591 0.000000256 6 7 0.000000461 0.000001839 0.000000295 7 7 0.000001207 0.000001231 0.000000140 8 7 0.000000793 0.000001764 0.000000212 9 7 -0.000000009 0.000000139 -0.000000025 10 7 -0.000001605 -0.000001353 -0.000000044 11 6 0.000001082 0.000001257 0.000000138 12 6 -0.000000291 0.000002340 -0.000000091 13 6 0.000000488 0.000001842 0.000000046 14 6 0.000000687 0.000000979 0.000000303 15 6 -0.000000299 0.000000056 -0.000000269 16 6 0.000000179 -0.000000866 0.000000025 17 6 -0.000000808 -0.000001610 -0.000000156 18 6 -0.000001515 -0.000001355 -0.000000231 19 6 -0.000001626 -0.000000439 -0.000000222 20 6 -0.000001234 0.000000121 0.000000227 21 6 0.000000168 0.000000635 -0.000000016 22 6 0.000000432 0.000000183 -0.000000047 23 6 0.000001223 -0.000000746 0.000000053 24 6 0.000000574 -0.000000553 0.000000061 25 6 -0.000000007 -0.000000740 -0.000000084 26 6 0.000000541 -0.000001067 0.000000080 27 6 0.000000069 -0.000001215 -0.000000025 28 6 -0.000000808 -0.000000948 0.000000019 29 6 -0.000001291 -0.000000687 -0.000000163 30 6 -0.000000943 -0.000000316 -0.000000044 31 6 -0.000001208 -0.000001428 -0.000000595 32 1 0.000001645 0.000001046 0.000000250 33 1 -0.000000669 0.000002362 0.000000137 34 1 0.000000882 -0.000001048 0.000000023 35 1 -0.000001955 -0.000001986 -0.000000309 36 1 -0.000000502 0.000001015 0.000000004 37 1 0.000001972 -0.000001008 0.000000111 38 1 0.000001330 -0.000001018 0.000000041 39 1 0.000000594 -0.000001404 -0.000000097 40 1 -0.000002046 -0.000000664 -0.000000212 41 1 -0.000001295 -0.000000296 -0.000000064 42 1 -0.000000286 0.000002077 0.000000134 43 1 0.000000808 0.000002330 0.000000222 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002362 RMS 0.000000967 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000295 RMS 0.000000078 Search for a local minimum. Step number 33 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 33 DE= -9.09D-13 DEPred=-7.82D-11 R= 1.16D-02 Trust test= 1.16D-02 RLast= 2.00D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 1 1 1 1 1 1 1 1 -1 1 0 Eigenvalues --- 0.00185 0.00205 0.00342 0.00919 0.01116 Eigenvalues --- 0.01248 0.01528 0.01545 0.01654 0.01802 Eigenvalues --- 0.01851 0.01895 0.01949 0.02051 0.02100 Eigenvalues --- 0.02105 0.02152 0.02159 0.02168 0.02193 Eigenvalues --- 0.02209 0.02213 0.02224 0.02235 0.02378 Eigenvalues --- 0.02432 0.02490 0.02525 0.02575 0.02598 Eigenvalues --- 0.02927 0.03282 0.04660 0.05148 0.05166 Eigenvalues --- 0.05497 0.05844 0.06504 0.06729 0.06845 Eigenvalues --- 0.08061 0.08124 0.09228 0.10123 0.12128 Eigenvalues --- 0.12970 0.15289 0.15850 0.15900 0.15958 Eigenvalues --- 0.15999 0.16001 0.16007 0.16018 0.16093 Eigenvalues --- 0.16605 0.17690 0.18555 0.20483 0.20689 Eigenvalues --- 0.21993 0.22631 0.22768 0.22922 0.23744 Eigenvalues --- 0.23917 0.24112 0.24551 0.24618 0.24942 Eigenvalues --- 0.24998 0.25141 0.25423 0.25945 0.27946 Eigenvalues --- 0.29176 0.29986 0.30455 0.30984 0.32461 Eigenvalues --- 0.33279 0.33525 0.34398 0.34750 0.34989 Eigenvalues --- 0.35111 0.35150 0.35263 0.35353 0.35398 Eigenvalues --- 0.35430 0.35460 0.35581 0.35744 0.35812 Eigenvalues --- 0.35984 0.36023 0.36611 0.40195 0.40917 Eigenvalues --- 0.41990 0.42538 0.43722 0.45821 0.46403 Eigenvalues --- 0.46638 0.47843 0.48163 0.48848 0.50148 Eigenvalues --- 0.50379 0.51057 0.51438 0.52360 0.53469 Eigenvalues --- 0.54796 0.56237 0.56874 0.57997 0.60284 Eigenvalues --- 0.64350 0.68638 1.28441 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 33 32 31 30 29 28 27 26 25 24 RFO step: Lambda=-1.15928177D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.61657 0.38343 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003184 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29304 0.00000 -0.00000 0.00000 0.00000 3.29304 R2 3.24018 -0.00000 -0.00000 -0.00000 -0.00000 3.24018 R3 2.53678 -0.00000 -0.00000 -0.00000 -0.00000 2.53678 R4 2.55221 0.00000 0.00000 0.00000 0.00000 2.55221 R5 1.84800 -0.00000 -0.00000 -0.00000 -0.00000 1.84800 R6 2.60080 0.00000 0.00000 -0.00000 -0.00000 2.60080 R7 2.55997 0.00000 -0.00000 0.00000 0.00000 2.55997 R8 2.49910 -0.00000 -0.00000 -0.00000 -0.00000 2.49910 R9 2.55995 0.00000 0.00000 0.00000 0.00000 2.55995 R10 2.49648 -0.00000 0.00000 -0.00000 -0.00000 2.49648 R11 2.53354 0.00000 0.00000 0.00000 0.00000 2.53354 R12 2.74557 -0.00000 -0.00000 -0.00000 -0.00000 2.74557 R13 2.45942 0.00000 0.00000 0.00000 0.00000 2.45942 R14 2.60205 0.00000 -0.00000 0.00000 0.00000 2.60205 R15 2.19169 0.00000 0.00000 0.00000 0.00000 2.19169 R16 2.04129 -0.00000 -0.00000 -0.00000 -0.00000 2.04129 R17 2.04008 -0.00000 -0.00000 -0.00000 -0.00000 2.04008 R18 2.86815 0.00000 0.00000 0.00000 0.00000 2.86815 R19 2.05300 -0.00000 -0.00000 -0.00000 -0.00000 2.05300 R20 2.06547 -0.00000 -0.00000 -0.00000 -0.00000 2.06547 R21 2.96815 -0.00000 0.00000 0.00000 0.00000 2.96815 R22 2.77704 -0.00000 -0.00000 -0.00000 -0.00000 2.77704 R23 2.79643 0.00000 -0.00000 -0.00000 -0.00000 2.79643 R24 2.77796 -0.00000 -0.00000 -0.00000 -0.00000 2.77796 R25 2.99340 0.00000 0.00000 0.00000 0.00000 2.99340 R26 2.54432 0.00000 0.00000 0.00000 0.00000 2.54433 R27 2.04475 0.00000 -0.00000 0.00000 -0.00000 2.04475 R28 2.73856 0.00000 -0.00000 0.00000 -0.00000 2.73856 R29 2.55135 0.00000 0.00000 0.00000 0.00000 2.55135 R30 2.05689 -0.00000 0.00000 0.00000 0.00000 2.05689 R31 2.52421 0.00000 0.00000 0.00000 0.00000 2.52421 R32 2.79142 0.00000 -0.00000 0.00000 -0.00000 2.79141 R33 2.05062 -0.00000 -0.00000 -0.00000 -0.00000 2.05062 R34 2.58393 -0.00000 0.00000 -0.00000 0.00000 2.58393 R35 2.04105 -0.00000 -0.00000 -0.00000 -0.00000 2.04105 R36 2.78904 -0.00000 0.00000 -0.00000 0.00000 2.78904 R37 2.64643 0.00000 0.00000 0.00000 0.00000 2.64643 R38 2.64541 0.00000 0.00000 0.00000 0.00000 2.64541 R39 2.61821 -0.00000 -0.00000 -0.00000 -0.00000 2.61821 R40 2.04914 -0.00000 -0.00000 -0.00000 -0.00000 2.04914 R41 2.64493 0.00000 -0.00000 0.00000 0.00000 2.64493 R42 2.04840 -0.00000 -0.00000 -0.00000 -0.00000 2.04840 R43 2.64376 -0.00000 -0.00000 0.00000 0.00000 2.64376 R44 2.71260 -0.00000 -0.00000 -0.00000 -0.00000 2.71260 R45 2.61927 -0.00000 -0.00000 -0.00000 -0.00000 2.61927 R46 2.04860 -0.00000 -0.00000 -0.00000 -0.00000 2.04860 R47 2.04722 -0.00000 -0.00000 -0.00000 -0.00000 2.04722 A1 1.55382 0.00000 0.00000 0.00000 0.00000 1.55382 A2 1.86579 0.00000 0.00000 0.00000 0.00000 1.86579 A3 1.79398 0.00000 0.00000 0.00000 0.00000 1.79398 A4 1.79334 -0.00000 -0.00000 0.00000 0.00000 1.79334 A5 1.90975 0.00000 0.00000 -0.00000 -0.00000 1.90975 A6 2.09552 -0.00000 -0.00000 -0.00000 -0.00000 2.09552 A7 2.27767 0.00000 0.00000 0.00000 0.00000 2.27767 A8 1.94989 -0.00000 0.00000 -0.00000 -0.00000 1.94989 A9 2.00092 -0.00000 -0.00000 -0.00000 -0.00000 2.00092 A10 2.15845 0.00000 0.00000 0.00000 0.00000 2.15845 A11 2.12382 -0.00000 -0.00000 -0.00000 -0.00000 2.12382 A12 1.92676 -0.00000 -0.00000 0.00000 -0.00000 1.92676 A13 2.21229 0.00000 0.00000 0.00000 0.00000 2.21229 A14 2.14413 -0.00000 0.00000 -0.00000 -0.00000 2.14413 A15 1.92572 -0.00000 -0.00000 -0.00000 -0.00000 1.92572 A16 1.88882 0.00000 0.00000 0.00000 0.00000 1.88882 A17 1.90501 0.00000 -0.00000 -0.00000 -0.00000 1.90501 A18 1.96050 -0.00000 0.00000 0.00000 0.00000 1.96050 A19 1.87661 0.00000 -0.00000 -0.00000 -0.00000 1.87661 A20 1.90664 -0.00000 0.00000 -0.00000 0.00000 1.90664 A21 1.97503 0.00000 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0.00000 3.14130 A77 3.14160 0.00000 0.00000 0.00000 0.00000 3.14161 D1 0.00755 0.00000 0.00000 -0.00000 0.00000 0.00755 D2 3.13403 -0.00000 0.00000 -0.00000 0.00000 3.13403 D3 -0.00857 -0.00000 -0.00000 -0.00000 -0.00000 -0.00857 D4 3.12222 0.00000 0.00000 0.00000 0.00000 3.12222 D5 -0.84983 0.00000 0.00000 0.00001 0.00001 -0.84982 D6 1.68633 -0.00000 0.00000 0.00001 0.00001 1.68634 D7 2.90928 0.00000 0.00000 0.00001 0.00001 2.90928 D8 -0.00811 -0.00000 -0.00000 -0.00000 -0.00000 -0.00811 D9 3.13417 0.00000 0.00000 -0.00000 -0.00000 3.13417 D10 0.00724 0.00000 0.00000 0.00000 0.00000 0.00724 D11 -3.13090 -0.00000 -0.00000 -0.00000 -0.00000 -3.13090 D12 -0.00063 0.00000 0.00000 0.00000 0.00000 -0.00063 D13 3.11945 0.00000 -0.00000 -0.00000 -0.00000 3.11945 D14 0.00553 -0.00000 -0.00000 -0.00000 -0.00000 0.00553 D15 -3.13673 -0.00000 -0.00000 -0.00000 -0.00000 -3.13674 D16 -0.00442 -0.00000 -0.00000 -0.00000 -0.00000 -0.00442 D17 3.13389 -0.00000 0.00000 0.00000 0.00000 3.13389 D18 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3.08813 0.00000 -0.00000 -0.00000 -0.00000 3.08813 D55 -2.51432 0.00000 -0.00000 -0.00000 -0.00001 -2.51432 D56 0.51491 -0.00000 -0.00000 -0.00000 -0.00001 0.51490 D57 1.21947 -0.00000 -0.00001 0.00000 -0.00001 1.21946 D58 -2.03449 -0.00000 -0.00001 -0.00000 -0.00001 -2.03450 D59 -0.22433 -0.00000 -0.00000 0.00000 -0.00000 -0.22433 D60 -2.56577 -0.00000 -0.00000 0.00000 -0.00000 -2.56577 D61 2.28270 0.00000 -0.00000 -0.00000 -0.00000 2.28270 D62 -0.05874 -0.00000 -0.00000 -0.00000 -0.00000 -0.05874 D63 3.13203 -0.00000 -0.00000 -0.00000 -0.00000 3.13203 D64 -0.20393 0.00000 -0.00000 0.00000 -0.00000 -0.20393 D65 -0.02665 -0.00000 0.00000 -0.00000 0.00000 -0.02665 D66 2.92057 0.00000 0.00000 0.00000 0.00000 2.92057 D67 -2.83768 0.00000 -0.00000 -0.00000 -0.00000 -2.83768 D68 0.48450 0.00000 -0.00000 -0.00000 -0.00000 0.48450 D69 0.49456 -0.00000 -0.00000 -0.00000 -0.00000 0.49456 D70 -2.46644 -0.00000 -0.00000 -0.00000 -0.00000 -2.46644 D71 -0.25982 0.00000 0.00000 0.00000 0.00000 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-3.13228 D90 0.02182 -0.00000 -0.00000 0.00000 -0.00000 0.02182 D91 0.00885 -0.00000 -0.00000 0.00000 -0.00000 0.00885 D92 -3.12023 0.00000 -0.00000 0.00000 -0.00000 -3.12023 D93 3.13425 0.00000 0.00000 0.00000 0.00000 3.13425 D94 -0.00632 0.00000 0.00000 0.00000 0.00000 -0.00632 D95 -0.00689 0.00000 0.00000 -0.00000 0.00000 -0.00689 D96 3.13573 -0.00000 -0.00000 -0.00000 -0.00000 3.13573 D97 -0.00478 -0.00000 -0.00000 -0.00000 -0.00000 -0.00478 D98 -3.14010 0.00000 -0.00000 0.00000 0.00000 -3.14010 D99 3.12451 -0.00000 -0.00000 -0.00000 -0.00000 3.12451 D100 -0.01082 -0.00000 0.00000 -0.00000 0.00000 -0.01082 D101 -0.00135 0.00000 0.00000 -0.00000 0.00000 -0.00135 D102 -3.13954 0.00000 0.00000 0.00000 0.00000 -3.13954 D103 3.13399 -0.00000 0.00000 -0.00000 -0.00000 3.13399 D104 -0.00420 0.00000 0.00000 -0.00000 0.00000 -0.00420 D105 0.00328 0.00000 -0.00000 0.00000 -0.00000 0.00328 D106 -3.14003 0.00000 0.00000 0.00000 0.00000 -3.14003 D107 3.14147 -0.00000 -0.00000 -0.00000 -0.00000 3.14146 D108 -0.00185 -0.00000 -0.00000 -0.00000 -0.00000 -0.00185 D109 0.00090 -0.00000 -0.00000 0.00000 -0.00000 0.00090 D110 3.14146 0.00000 0.00000 0.00000 0.00000 3.14146 D111 -3.13897 -0.00000 -0.00000 -0.00000 -0.00000 -3.13897 D112 0.00159 0.00000 0.00000 0.00000 0.00000 0.00159 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000137 0.000006 NO RMS Displacement 0.000032 0.000004 NO Predicted change in Energy=-3.575302D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.698667 5.255599 7.297041 2 9 0 -1.098352 8.020885 3.889295 3 9 0 3.916397 9.708271 4.006330 4 8 0 3.114792 5.639109 4.848437 5 1 0 3.293419 5.419489 3.912392 6 7 0 5.245555 7.458534 0.932339 7 7 0 4.379149 6.034011 2.446597 8 7 0 4.970317 7.082083 3.068844 9 7 0 2.057562 7.509875 8.469822 10 7 0 -0.507760 9.397716 15.390449 11 6 0 4.568108 6.309415 1.168434 12 6 0 5.475830 7.918189 2.150784 13 6 0 4.955350 7.170354 4.518977 14 6 0 3.553397 6.928324 5.047691 15 6 0 2.441489 8.032678 4.942342 16 6 0 1.081361 7.560695 4.600121 17 6 0 0.136002 8.437690 4.212867 18 6 0 0.376385 9.857408 4.376423 19 6 0 1.664965 10.258636 4.339127 20 6 0 2.680466 9.398545 4.454193 21 6 0 3.101100 7.551019 6.299584 22 6 0 2.320485 6.882249 7.360419 23 6 0 1.044244 5.475801 8.866499 24 6 0 1.333890 6.725477 9.339876 25 6 0 0.939470 7.282816 10.648341 26 6 0 0.403386 6.470797 11.655535 27 6 0 0.027321 7.009773 12.875243 28 6 0 0.189725 8.380497 13.107023 29 6 0 0.730856 9.201251 12.111642 30 6 0 1.101379 8.651351 10.894483 31 6 0 -0.196012 8.943299 14.369942 32 1 0 4.204383 5.657444 0.387745 33 1 0 5.989670 8.831467 2.410295 34 1 0 0.851260 6.506414 4.679766 35 1 0 -0.454222 10.488466 4.687222 36 1 0 3.741242 8.326372 6.707727 37 1 0 0.481666 4.685459 9.341293 38 1 0 0.286154 5.404484 11.497226 39 1 0 -0.385549 6.374033 13.650067 40 1 0 0.857236 10.262461 12.293513 41 1 0 1.520981 9.280571 10.118825 42 1 0 5.341393 8.145036 4.803980 43 1 0 5.601842 6.391954 4.932247 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.204118 0.000000 3 F 5.964343 5.292322 0.000000 4 O 2.854496 4.933902 4.231997 0.000000 5 H 3.745122 5.104453 4.334810 0.977917 0.000000 6 N 7.612015 7.021751 4.034526 4.815215 4.104785 7 N 5.596223 6.002671 4.018344 2.742879 1.924838 8 N 5.649547 6.195420 2.981022 2.948237 2.507544 9 N 2.566316 5.585888 5.311400 4.210929 5.164032 10 N 9.355678 11.598319 12.217520 11.763674 12.728749 11 C 6.848652 6.514674 4.475556 4.012962 3.153744 12 C 6.916668 6.800943 3.013183 4.248063 3.756285 13 C 4.689340 6.145503 2.789848 2.416798 2.489074 14 C 3.361191 4.916740 2.990703 1.376282 1.906063 15 C 3.715987 3.693172 2.420554 2.488238 2.935190 16 C 3.601098 2.338417 3.605843 2.808735 3.154510 17 C 4.698910 1.342406 3.993547 4.136326 4.378254 18 C 5.608483 2.405194 3.562429 5.051309 5.330998 19 C 5.812122 3.584104 2.341495 4.868411 5.123604 20 C 5.119542 4.061591 1.350569 3.804921 4.062283 21 C 2.868918 4.864736 3.252301 2.400295 3.206103 22 C 1.742603 5.003362 4.667252 2.913138 3.869775 23 C 1.714631 5.986712 7.055800 4.523125 5.441061 24 C 2.542987 6.107595 6.634239 4.952255 5.916329 25 C 3.989637 7.098039 7.672108 6.408797 7.374692 26 C 4.706477 8.060550 9.018472 7.374280 8.331495 27 C 6.081683 9.112450 10.053080 8.708663 9.671045 28 C 6.767405 9.314234 9.923391 9.180166 10.146020 29 C 6.299620 8.505659 8.723579 8.433632 9.385955 30 C 4.982918 7.369461 7.515854 7.048553 7.999973 31 C 8.198467 10.559783 11.175937 10.608400 11.573838 32 H 7.360602 6.779801 5.439328 4.591876 3.648234 33 H 7.421578 7.285914 2.759451 4.939698 4.600833 34 H 3.022046 2.592191 4.483355 2.429865 2.781080 35 H 6.231290 2.672180 4.491618 6.023298 6.351355 36 H 3.734842 5.608792 3.039387 3.327279 4.057637 37 H 2.446451 6.583753 8.092457 5.294200 6.157737 38 H 4.433838 8.163518 9.370954 7.229290 8.159263 39 H 6.779070 9.924357 11.073642 9.500588 10.453147 40 H 7.123300 8.915147 8.851158 9.049922 9.981611 41 H 4.918784 6.874210 6.579023 6.601323 7.521257 42 H 5.275760 6.505565 2.260655 3.352522 3.523881 43 H 4.703013 6.973791 3.833537 2.599850 2.704553 6 7 8 9 10 6 N 0.000000 7 N 2.252311 0.000000 8 N 2.186807 1.354668 0.000000 9 N 8.184106 6.621720 6.151236 0.000000 10 N 15.681136 14.238669 13.681865 7.618392 0.000000 11 C 1.354677 1.321081 2.090537 7.813719 15.413233 12 C 1.322467 2.200077 1.340690 7.195937 14.604146 13 C 3.609881 2.432702 1.452894 4.911377 12.369140 14 C 4.481143 2.871820 2.438676 3.779775 11.382598 15 C 4.926718 3.738708 3.287643 3.586619 10.941862 16 C 5.550097 4.224196 4.206882 3.991258 11.060340 17 C 6.150459 5.186683 5.149472 4.761817 11.237189 18 C 6.428463 5.862143 5.524165 5.009309 11.059014 19 C 5.680441 5.366183 4.757043 4.977194 11.295735 20 C 4.769359 4.270369 3.539577 4.481111 11.391509 21 C 5.780534 4.333617 3.761856 2.408442 9.953792 22 C 7.085785 5.394742 5.047688 1.301468 8.877383 23 C 9.194191 7.255917 7.183801 2.306864 7.768658 24 C 9.301892 7.567630 7.257866 1.376944 6.866000 25 C 10.628920 8.981064 8.587013 2.459193 5.390256 26 C 11.807166 10.040020 9.744834 3.736944 4.831835 27 C 13.040871 11.342274 10.981981 4.876445 3.509251 28 C 13.214929 11.691960 11.193970 5.074488 2.595237 29 C 12.181805 10.805301 10.209608 4.228919 3.510462 30 C 10.855474 9.431915 8.869718 2.845388 4.833229 31 C 14.573413 13.098176 12.564629 6.476474 1.159791 32 H 2.150476 2.100290 3.131220 8.565063 16.164005 33 H 2.150119 3.228136 2.129111 7.343428 14.526583 34 H 5.853167 4.201929 4.460167 4.102027 11.176999 35 H 7.467737 6.944354 6.606680 5.430389 10.758795 36 H 6.030855 4.880479 4.037370 2.570296 9.725814 37 H 10.054606 8.034040 8.076845 3.349663 7.731534 38 H 11.850385 9.953029 9.787408 4.090933 5.633239 39 H 13.950845 12.179314 11.880611 5.838995 3.490920 40 H 12.497825 11.280311 10.588993 4.861906 3.493138 41 H 10.078879 8.807517 8.150675 2.478406 5.649737 42 H 3.933202 3.307506 2.068397 4.962395 12.159569 43 H 4.154973 2.793126 2.085036 5.130897 12.479417 11 12 13 14 15 11 C 0.000000 12 C 2.092157 0.000000 13 C 3.480992 2.537418 0.000000 14 C 4.057255 3.614920 1.517758 0.000000 15 C 4.662030 4.124697 2.691159 1.570680 0.000000 16 C 5.049711 5.043650 3.894450 2.590593 1.479808 17 C 5.782879 5.747680 4.992590 3.828016 2.451824 18 C 6.360031 5.892230 5.311073 4.373047 2.813283 19 C 5.837626 4.978878 4.516244 3.893484 2.433464 20 C 4.888980 3.912954 3.184985 2.686306 1.470031 21 C 5.479270 4.794445 2.598791 1.469544 1.584042 22 C 6.612157 6.178160 3.885783 2.621241 2.680526 23 C 8.507217 8.408629 6.088449 4.794681 4.887630 24 C 8.798053 8.382200 6.045987 4.836343 4.719519 25 C 10.197213 9.653535 7.328646 6.190764 5.947838 26 C 11.284956 10.870369 8.493540 7.334542 7.187510 27 C 12.576113 12.063394 9.702497 8.585477 8.354966 28 C 12.883691 12.173569 9.895967 8.853018 8.476640 29 C 11.951611 11.107642 8.922973 7.939290 7.462619 30 C 10.587676 9.804367 7.595625 6.570098 6.132425 31 C 14.279846 13.510310 11.257059 10.248051 9.831851 32 H 1.080203 3.136216 4.463174 4.873809 5.430827 33 H 3.150208 1.079563 2.876743 4.063648 4.431581 34 H 5.116954 5.456693 4.160556 2.759514 2.219743 35 H 7.420926 6.943008 6.348358 5.372668 3.805407 36 H 5.952780 4.892968 2.757003 2.178427 2.211831 37 H 9.280726 9.332504 7.031593 5.735939 5.864773 38 H 11.217753 10.982141 8.579957 7.388739 7.383724 39 H 13.428851 12.998988 10.608305 9.477521 9.304178 40 H 12.375965 11.388677 9.316602 8.419483 7.843565 41 H 9.910714 8.999255 6.899725 5.948124 5.403753 42 H 4.145440 2.666268 1.086398 2.176399 2.905376 43 H 3.904062 3.175186 1.093001 2.120648 3.560886 16 17 18 19 20 16 C 0.000000 17 C 1.346399 0.000000 18 C 2.412866 1.449183 0.000000 19 C 2.772652 2.381074 1.350117 0.000000 20 C 2.440517 2.730527 2.350616 1.335754 0.000000 21 C 2.639624 3.732610 4.054880 3.638278 2.644948 22 C 3.100800 4.135026 4.640617 4.577980 3.861020 23 C 4.748699 5.590526 6.309144 6.614976 6.126466 24 C 4.819403 5.536500 5.946568 6.131910 5.729612 25 C 6.056263 6.587459 6.803127 7.013418 6.773097 26 C 7.171220 7.702822 8.028408 8.334815 8.100378 27 C 8.360153 8.779949 8.969995 9.279130 9.146556 28 C 8.592698 8.894501 8.856606 9.087339 9.061549 29 C 7.696572 7.957858 7.771087 7.899532 7.904203 30 C 6.388186 6.754376 6.668230 6.773011 6.673016 31 C 9.949507 10.175070 10.051550 10.286428 10.334576 32 H 5.578507 6.238033 6.942826 6.575183 5.731855 33 H 5.522834 6.137569 6.035494 4.945733 3.930639 34 H 1.082034 2.111733 3.398041 3.854520 3.429475 35 H 3.307181 2.186105 1.088457 2.159849 3.326936 36 H 3.478970 4.385712 4.370505 3.695245 2.711681 37 H 5.577215 6.363920 7.170082 7.581700 7.136641 38 H 7.269915 7.892070 8.398959 8.757985 8.443315 39 H 9.244539 9.674266 9.935538 10.295064 10.154418 40 H 8.157086 8.315455 7.942014 7.995292 8.094779 41 H 5.797184 6.124455 5.883708 5.863638 5.783284 42 H 4.304751 5.247014 5.269376 4.266089 2.962122 43 H 4.680920 5.880302 6.294737 5.549957 4.219308 21 22 23 24 25 21 C 0.000000 22 C 1.477153 0.000000 23 C 3.889246 2.423874 0.000000 24 C 3.612191 2.217251 1.367359 0.000000 25 C 4.863770 3.588606 2.539929 1.475897 0.000000 26 C 6.093500 4.721503 3.029758 2.508580 1.400429 27 C 7.278760 5.973956 4.411035 3.779784 2.421913 28 C 7.450191 6.309385 5.210518 4.270784 2.795020 29 C 6.490095 5.520762 4.950570 3.765075 2.421810 30 C 5.130566 4.135886 3.768302 2.485931 1.399889 31 C 8.828367 7.727490 6.621907 5.706215 4.230465 32 H 6.304975 7.325804 9.050345 9.461558 10.889505 33 H 5.010983 6.462669 8.797744 8.609911 9.786125 34 H 2.962565 3.079898 4.316033 4.690155 6.019508 35 H 4.885552 5.277289 6.696160 6.245368 6.910391 36 H 1.085143 2.128391 4.478822 3.909785 4.946451 37 H 4.932024 3.482960 1.080076 2.210874 2.943505 38 H 6.288642 4.841020 2.738706 2.738053 2.162304 39 H 8.220195 6.865900 5.072834 4.653786 3.404691 40 H 6.950829 6.156488 5.889950 4.632647 3.404650 41 H 4.480483 3.741652 4.033841 2.677736 2.146991 42 H 2.758369 4.154021 6.488017 6.216878 7.367286 43 H 3.076810 4.111413 6.090105 6.144416 7.430012 26 27 28 29 30 26 C 0.000000 27 C 1.385499 0.000000 28 C 2.408199 1.399635 0.000000 29 C 2.787589 2.425000 1.399015 0.000000 30 C 2.412719 2.787793 2.408279 1.386057 0.000000 31 C 3.720289 2.454083 1.435446 2.454699 3.721193 32 H 11.919405 13.236852 13.612954 12.730817 11.357097 33 H 11.056844 12.181269 12.176317 11.041195 9.793327 34 H 6.990223 8.252157 8.658434 7.906290 6.579212 35 H 8.089162 8.909370 8.703519 7.627800 6.657700 36 H 6.250220 7.318804 7.318961 6.247410 4.960182 37 H 2.923914 4.254135 5.283867 5.303707 4.304038 38 H 1.084356 2.131403 3.384877 3.871783 3.401476 39 H 2.147077 1.083965 2.156788 3.406799 3.871741 40 H 3.871655 3.406926 2.156191 1.084074 2.147689 41 H 3.391951 3.871096 3.392890 2.145205 1.083341 42 H 8.609924 9.730029 9.774233 8.704858 7.438299 43 H 8.498986 9.723589 10.003613 9.119340 7.804313 31 32 33 34 35 31 C 0.000000 32 H 15.022056 0.000000 33 H 13.465078 4.165620 0.000000 34 H 10.046627 5.512316 6.079443 0.000000 35 H 9.808633 7.970375 7.032339 4.190594 0.000000 36 H 8.636672 6.876035 4.876317 3.972011 5.134103 37 H 6.623878 9.745225 9.775798 5.018199 7.497410 38 H 4.583469 11.782915 11.262620 6.929023 8.530603 39 H 2.674934 14.052408 13.153511 9.056132 9.862345 40 H 2.676019 13.196852 11.227983 8.489822 7.721830 41 H 4.597153 10.724813 8.921452 6.142300 5.904469 42 H 11.081864 5.194617 2.573165 4.781402 6.252555 43 H 11.366379 4.810914 3.530138 4.758663 7.315556 36 37 38 39 40 36 H 0.000000 37 H 5.551284 0.000000 38 H 6.588958 2.281068 0.000000 39 H 8.308918 4.708383 2.454777 0.000000 40 H 6.577761 6.321361 4.955820 4.301701 0.000000 41 H 4.180388 4.774913 4.295211 4.955047 2.476678 42 H 2.493515 7.494854 8.824149 10.685858 8.982441 43 H 3.218095 6.969076 8.504739 10.575895 9.574986 41 42 43 41 H 0.000000 42 H 6.643234 0.000000 43 H 7.204036 1.776959 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3249927 0.0642613 0.0618947 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.0092667171 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2862.9751456219 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ 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-94797.chk" B after Tr= -0.000025 0.000012 -0.000009 Rot= 1.000000 -0.000000 -0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36561243. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 633. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 1807 1314. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 633. Iteration 1 A^-1*A deviation from orthogonality is 1.67D-15 for 2638 621. Error on total polarization charges = 0.00838 SCF Done: E(RwB97XD) = -1754.31092692 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 0.000001645 -0.000000341 0.000000123 2 9 -0.000000153 -0.000002441 -0.000000155 3 9 -0.000001316 0.000001062 -0.000000034 4 8 0.000001429 0.000000528 0.000000177 5 1 0.000001632 0.000000637 0.000000143 6 7 0.000000377 0.000001834 0.000000225 7 7 0.000001189 0.000001295 0.000000199 8 7 0.000000590 0.000001803 0.000000068 9 7 -0.000000067 -0.000000035 -0.000000020 10 7 -0.000001614 -0.000001432 -0.000000292 11 6 0.000001158 0.000001372 0.000000129 12 6 -0.000000037 0.000002035 0.000000101 13 6 0.000000356 0.000001787 0.000000155 14 6 0.000000588 0.000000920 0.000000125 15 6 -0.000000175 0.000000038 0.000000022 16 6 0.000000040 -0.000000882 -0.000000090 17 6 -0.000000459 -0.000001495 -0.000000145 18 6 -0.000001326 -0.000001336 -0.000000181 19 6 -0.000001821 -0.000000669 -0.000000123 20 6 -0.000001282 0.000000410 -0.000000171 21 6 0.000000019 0.000000621 0.000000032 22 6 0.000000477 0.000000176 0.000000103 23 6 0.000001406 -0.000000671 0.000000100 24 6 0.000000509 -0.000000392 -0.000000026 25 6 0.000000057 -0.000000640 -0.000000049 26 6 0.000000600 -0.000000955 -0.000000037 27 6 0.000000146 -0.000001274 -0.000000073 28 6 -0.000000798 -0.000001109 -0.000000212 29 6 -0.000001309 -0.000000658 -0.000000250 30 6 -0.000000913 -0.000000567 -0.000000134 31 6 -0.000001322 -0.000001130 0.000000092 32 1 0.000001603 0.000001075 0.000000189 33 1 -0.000000663 0.000002377 0.000000086 34 1 0.000000850 -0.000001075 0.000000012 35 1 -0.000001927 -0.000001951 -0.000000259 36 1 -0.000000507 0.000001083 0.000000023 37 1 0.000001925 -0.000001054 0.000000089 38 1 0.000001345 -0.000001071 0.000000049 39 1 0.000000569 -0.000001414 -0.000000021 40 1 -0.000002118 -0.000000588 -0.000000189 41 1 -0.000001331 -0.000000276 -0.000000106 42 1 -0.000000288 0.000002115 0.000000106 43 1 0.000000917 0.000002287 0.000000217 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002441 RMS 0.000000965 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 0.000000044 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 34 DE= 3.64D-11 DEPred=-3.58D-11 R=-1.02D+00 Trust test=-1.02D+00 RLast= 8.52D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 -1 -1 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 1 1 1 1 1 1 1 1 -1 1 0 Eigenvalues --- 0.00188 0.00279 0.00332 0.00911 0.01118 Eigenvalues --- 0.01230 0.01526 0.01548 0.01653 0.01802 Eigenvalues --- 0.01854 0.01890 0.01946 0.02055 0.02100 Eigenvalues --- 0.02109 0.02152 0.02157 0.02163 0.02193 Eigenvalues --- 0.02207 0.02214 0.02223 0.02236 0.02373 Eigenvalues --- 0.02437 0.02504 0.02529 0.02584 0.02597 Eigenvalues --- 0.02884 0.03292 0.04520 0.05141 0.05192 Eigenvalues --- 0.05491 0.05818 0.06473 0.06653 0.06843 Eigenvalues --- 0.08062 0.08105 0.09226 0.10033 0.12093 Eigenvalues --- 0.13033 0.15244 0.15850 0.15909 0.15957 Eigenvalues --- 0.16000 0.16002 0.16007 0.16023 0.16093 Eigenvalues --- 0.16562 0.17642 0.18580 0.20532 0.20681 Eigenvalues --- 0.22000 0.22578 0.22789 0.22923 0.23749 Eigenvalues --- 0.23916 0.24124 0.24526 0.24630 0.24944 Eigenvalues --- 0.25005 0.25154 0.25473 0.25947 0.27968 Eigenvalues --- 0.29070 0.29973 0.30408 0.30972 0.32409 Eigenvalues --- 0.33308 0.33503 0.34397 0.34737 0.34993 Eigenvalues --- 0.35110 0.35149 0.35264 0.35365 0.35401 Eigenvalues --- 0.35434 0.35459 0.35596 0.35741 0.35832 Eigenvalues --- 0.35985 0.36024 0.36660 0.40051 0.40952 Eigenvalues --- 0.41986 0.42540 0.43885 0.45831 0.46453 Eigenvalues --- 0.46640 0.47818 0.48139 0.48843 0.50120 Eigenvalues --- 0.50444 0.51062 0.51398 0.52353 0.53457 Eigenvalues --- 0.54785 0.56269 0.56899 0.58019 0.60258 Eigenvalues --- 0.64353 0.68514 1.28437 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 34 33 32 31 30 29 28 27 26 25 RFO step: Lambda=-3.71294958D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.87781664D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003220 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29304 0.00000 0.00000 0.00000 0.00000 3.29304 R2 3.24018 -0.00000 0.00000 0.00000 0.00000 3.24018 R3 2.53678 -0.00000 0.00000 0.00000 0.00000 2.53678 R4 2.55221 0.00000 0.00000 -0.00000 -0.00000 2.55221 R5 1.84800 0.00000 0.00000 0.00000 0.00000 1.84800 R6 2.60080 0.00000 0.00000 0.00000 0.00000 2.60080 R7 2.55997 -0.00000 0.00000 -0.00000 -0.00000 2.55997 R8 2.49910 -0.00000 0.00000 0.00000 0.00000 2.49910 R9 2.55995 0.00000 0.00000 -0.00000 -0.00000 2.55995 R10 2.49648 0.00000 0.00000 0.00000 0.00000 2.49648 R11 2.53354 -0.00000 0.00000 -0.00000 -0.00000 2.53354 R12 2.74557 0.00000 0.00000 0.00000 0.00000 2.74557 R13 2.45942 -0.00000 0.00000 -0.00000 -0.00000 2.45942 R14 2.60205 -0.00000 0.00000 -0.00000 -0.00000 2.60205 R15 2.19169 -0.00000 0.00000 -0.00000 -0.00000 2.19169 R16 2.04129 0.00000 0.00000 0.00000 0.00000 2.04129 R17 2.04008 -0.00000 0.00000 0.00000 0.00000 2.04008 R18 2.86815 -0.00000 0.00000 -0.00000 -0.00000 2.86815 R19 2.05300 0.00000 0.00000 0.00000 0.00000 2.05300 R20 2.06547 0.00000 0.00000 0.00000 0.00000 2.06547 R21 2.96815 0.00000 0.00000 -0.00000 -0.00000 2.96815 R22 2.77704 0.00000 0.00000 0.00000 0.00000 2.77704 R23 2.79643 0.00000 0.00000 0.00000 0.00000 2.79643 R24 2.77796 0.00000 0.00000 0.00000 0.00000 2.77796 R25 2.99340 -0.00000 0.00000 -0.00000 -0.00000 2.99340 R26 2.54433 0.00000 0.00000 -0.00000 -0.00000 2.54433 R27 2.04475 0.00000 0.00000 0.00000 0.00000 2.04475 R28 2.73856 -0.00000 0.00000 0.00000 0.00000 2.73856 R29 2.55135 -0.00000 0.00000 -0.00000 -0.00000 2.55135 R30 2.05689 -0.00000 0.00000 -0.00000 -0.00000 2.05689 R31 2.52421 -0.00000 0.00000 -0.00000 -0.00000 2.52421 R32 2.79141 0.00000 0.00000 0.00000 0.00000 2.79142 R33 2.05062 -0.00000 0.00000 0.00000 0.00000 2.05062 R34 2.58393 -0.00000 0.00000 -0.00000 -0.00000 2.58393 R35 2.04105 0.00000 0.00000 0.00000 0.00000 2.04105 R36 2.78904 -0.00000 0.00000 -0.00000 -0.00000 2.78904 R37 2.64643 0.00000 0.00000 -0.00000 -0.00000 2.64643 R38 2.64541 -0.00000 0.00000 -0.00000 -0.00000 2.64541 R39 2.61821 0.00000 0.00000 0.00000 0.00000 2.61821 R40 2.04914 0.00000 0.00000 0.00000 0.00000 2.04914 R41 2.64493 0.00000 0.00000 -0.00000 -0.00000 2.64493 R42 2.04840 0.00000 0.00000 0.00000 0.00000 2.04840 R43 2.64376 0.00000 0.00000 0.00000 0.00000 2.64376 R44 2.71260 0.00000 0.00000 0.00000 0.00000 2.71260 R45 2.61927 0.00000 0.00000 0.00000 0.00000 2.61927 R46 2.04860 0.00000 0.00000 0.00000 0.00000 2.04860 R47 2.04722 -0.00000 0.00000 0.00000 0.00000 2.04722 A1 1.55382 -0.00000 0.00000 -0.00000 -0.00000 1.55382 A2 1.86579 -0.00000 0.00000 -0.00000 -0.00000 1.86579 A3 1.79398 0.00000 0.00000 -0.00000 -0.00000 1.79398 A4 1.79334 -0.00000 0.00000 -0.00000 -0.00000 1.79334 A5 1.90975 0.00000 0.00000 0.00000 0.00000 1.90975 A6 2.09552 -0.00000 0.00000 0.00000 0.00000 2.09552 A7 2.27767 -0.00000 0.00000 -0.00000 -0.00000 2.27767 A8 1.94989 -0.00000 0.00000 -0.00000 -0.00000 1.94989 A9 2.00092 -0.00000 0.00000 -0.00000 -0.00000 2.00092 A10 2.15845 0.00000 0.00000 -0.00000 -0.00000 2.15845 A11 2.12382 0.00000 0.00000 0.00000 0.00000 2.12382 A12 1.92676 0.00000 0.00000 0.00000 0.00000 1.92676 A13 2.21229 -0.00000 0.00000 -0.00000 -0.00000 2.21229 A14 2.14413 -0.00000 0.00000 0.00000 0.00000 2.14413 A15 1.92572 0.00000 0.00000 0.00000 0.00000 1.92572 A16 1.88882 -0.00000 0.00000 -0.00000 -0.00000 1.88882 A17 1.90501 0.00000 0.00000 0.00000 0.00000 1.90501 A18 1.96050 0.00000 0.00000 -0.00000 -0.00000 1.96050 A19 1.87661 -0.00000 0.00000 -0.00000 -0.00000 1.87661 A20 1.90664 0.00000 0.00000 -0.00000 -0.00000 1.90664 A21 1.97503 -0.00000 0.00000 -0.00000 -0.00000 1.97503 A22 2.00789 0.00000 0.00000 0.00000 0.00000 2.00789 A23 2.00664 0.00000 0.00000 0.00000 0.00000 2.00664 A24 2.11579 0.00000 0.00000 0.00000 0.00000 2.11579 A25 2.11004 0.00000 0.00000 -0.00000 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0.00000 -0.00000 -0.00000 2.19272 A45 2.02819 0.00000 0.00000 0.00000 0.00000 2.02819 A46 2.13288 0.00000 0.00000 -0.00000 -0.00000 2.13287 A47 1.92906 -0.00000 0.00000 0.00000 0.00000 1.92906 A48 1.94456 0.00000 0.00000 0.00000 0.00000 1.94456 A49 1.99223 -0.00000 0.00000 0.00000 0.00000 1.99223 A50 2.19576 -0.00000 0.00000 -0.00000 -0.00000 2.19576 A51 2.09509 0.00000 0.00000 0.00000 0.00000 2.09509 A52 1.93201 -0.00000 0.00000 0.00000 0.00000 1.93201 A53 2.10273 -0.00000 0.00000 0.00000 0.00000 2.10273 A54 2.24839 0.00000 0.00000 -0.00000 -0.00000 2.24839 A55 1.99678 0.00000 0.00000 -0.00000 -0.00000 1.99678 A56 2.07776 0.00000 0.00000 0.00000 0.00000 2.07776 A57 2.20861 -0.00000 0.00000 -0.00000 -0.00000 2.20861 A58 2.11876 -0.00000 0.00000 -0.00000 -0.00000 2.11876 A59 2.08764 0.00000 0.00000 0.00000 0.00000 2.08764 A60 2.07678 0.00000 0.00000 0.00000 0.00000 2.07678 A61 2.10771 0.00000 0.00000 0.00000 0.00000 2.10771 A62 2.10200 -0.00000 0.00000 -0.00000 -0.00000 2.10200 A63 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2.27308 0.00000 0.00000 0.00002 0.00002 2.27311 D24 0.12165 0.00000 0.00000 0.00002 0.00002 0.12167 D25 -1.95162 0.00000 0.00000 0.00002 0.00002 -1.95160 D26 -0.00427 0.00000 0.00000 0.00000 0.00000 -0.00427 D27 -3.13171 0.00000 0.00000 0.00000 0.00000 -3.13171 D28 -0.00262 0.00000 0.00000 0.00000 0.00000 -0.00262 D29 -3.13488 0.00000 0.00000 0.00000 0.00000 -3.13488 D30 1.17193 0.00000 0.00000 0.00000 0.00000 1.17193 D31 -1.32245 0.00000 0.00000 -0.00000 -0.00000 -1.32245 D32 -2.62783 -0.00000 0.00000 0.00000 0.00000 -2.62783 D33 -3.00211 0.00000 0.00000 0.00000 0.00000 -3.00211 D34 0.78669 0.00000 0.00000 -0.00000 -0.00000 0.78669 D35 -0.51870 0.00000 0.00000 -0.00000 -0.00000 -0.51870 D36 -0.90393 0.00000 0.00000 0.00000 0.00000 -0.90393 D37 2.88488 0.00000 0.00000 -0.00000 -0.00000 2.88488 D38 1.57949 -0.00000 0.00000 -0.00000 -0.00000 1.57949 D39 -0.03445 -0.00000 0.00000 0.00000 0.00000 -0.03445 D40 -2.58445 -0.00000 0.00000 0.00000 0.00000 -2.58444 D41 2.44869 -0.00000 0.00000 0.00001 0.00001 2.44869 D42 -0.10131 -0.00000 0.00000 0.00001 0.00001 -0.10130 D43 0.07857 0.00000 0.00000 -0.00000 -0.00000 0.07857 D44 2.67211 0.00000 0.00000 -0.00000 -0.00000 2.67211 D45 -2.39381 0.00000 0.00000 -0.00000 -0.00000 -2.39381 D46 0.19973 0.00000 0.00000 0.00000 0.00000 0.19973 D47 -2.89634 -0.00000 0.00000 -0.00000 -0.00000 -2.89634 D48 0.26215 -0.00000 0.00000 -0.00000 -0.00000 0.26215 D49 -0.27480 -0.00000 0.00000 -0.00000 -0.00000 -0.27480 D50 2.88369 0.00000 0.00000 -0.00000 -0.00000 2.88369 D51 2.28130 -0.00000 0.00000 -0.00000 -0.00000 2.28130 D52 -0.84340 -0.00000 0.00000 -0.00000 -0.00000 -0.84340 D53 0.05890 -0.00000 0.00000 0.00000 0.00000 0.05891 D54 3.08813 0.00000 0.00000 0.00000 0.00000 3.08813 D55 -2.51432 -0.00000 0.00000 0.00001 0.00001 -2.51432 D56 0.51490 0.00000 0.00000 0.00000 0.00000 0.51491 D57 1.21946 0.00000 0.00000 0.00001 0.00001 1.21947 D58 -2.03450 0.00000 0.00000 0.00001 0.00001 -2.03450 D59 -0.22433 0.00000 0.00000 0.00000 0.00000 -0.22433 D60 -2.56577 0.00000 0.00000 0.00000 0.00000 -2.56577 D61 2.28270 0.00000 0.00000 0.00000 0.00000 2.28271 D62 -0.05874 0.00000 0.00000 0.00000 0.00000 -0.05874 D63 3.13203 0.00000 0.00000 0.00000 0.00000 3.13203 D64 -0.20393 0.00000 0.00000 0.00000 0.00000 -0.20393 D65 -0.02665 -0.00000 0.00000 -0.00000 -0.00000 -0.02665 D66 2.92057 -0.00000 0.00000 -0.00000 -0.00000 2.92057 D67 -2.83768 0.00000 0.00000 0.00000 0.00000 -2.83768 D68 0.48450 0.00000 0.00000 0.00000 0.00000 0.48450 D69 0.49456 0.00000 0.00000 0.00000 0.00000 0.49456 D70 -2.46644 0.00000 0.00000 0.00000 0.00000 -2.46644 D71 -0.25982 -0.00000 0.00000 -0.00000 -0.00000 -0.25982 D72 2.68904 -0.00000 0.00000 -0.00000 -0.00000 2.68904 D73 2.77081 0.00000 0.00000 -0.00000 -0.00000 2.77081 D74 -0.25483 -0.00000 0.00000 -0.00000 -0.00000 -0.25483 D75 -0.06911 0.00000 0.00000 0.00003 0.00003 -0.06908 D76 3.05655 0.00000 0.00000 0.00003 0.00003 3.05658 D77 1.26326 0.00000 0.00000 0.00003 0.00003 1.26329 D78 -1.89426 0.00000 0.00000 0.00003 0.00003 -1.89423 D79 -2.68464 0.00000 0.00000 0.00003 0.00003 -2.68461 D80 0.44103 0.00000 0.00000 0.00003 0.00003 0.44105 D81 0.00825 -0.00000 0.00000 -0.00000 -0.00000 0.00825 D82 3.13969 -0.00000 0.00000 -0.00000 -0.00000 3.13969 D83 -3.12139 -0.00000 0.00000 0.00000 0.00000 -3.12139 D84 0.01005 0.00000 0.00000 0.00000 0.00000 0.01005 D85 -2.95312 0.00000 0.00000 0.00001 0.00001 -2.95310 D86 0.18894 0.00000 0.00000 0.00001 0.00001 0.18896 D87 0.19906 0.00000 0.00000 0.00001 0.00001 0.19907 D88 -2.94207 0.00000 0.00000 0.00001 0.00001 -2.94206 D89 -3.13228 0.00000 0.00000 0.00000 0.00000 -3.13228 D90 0.02182 0.00000 0.00000 0.00000 0.00000 0.02182 D91 0.00885 -0.00000 0.00000 0.00000 0.00000 0.00885 D92 -3.12023 0.00000 0.00000 0.00000 0.00000 -3.12023 D93 3.13425 -0.00000 0.00000 -0.00000 -0.00000 3.13425 D94 -0.00632 -0.00000 0.00000 -0.00000 -0.00000 -0.00632 D95 -0.00689 -0.00000 0.00000 -0.00000 -0.00000 -0.00689 D96 3.13573 0.00000 0.00000 -0.00000 -0.00000 3.13573 D97 -0.00478 0.00000 0.00000 0.00000 0.00000 -0.00478 D98 -3.14010 0.00000 0.00000 0.00000 0.00000 -3.14010 D99 3.12451 0.00000 0.00000 -0.00000 -0.00000 3.12451 D100 -0.01082 -0.00000 0.00000 -0.00000 -0.00000 -0.01082 D101 -0.00135 -0.00000 0.00000 -0.00000 -0.00000 -0.00135 D102 -3.13954 -0.00000 0.00000 -0.00000 -0.00000 -3.13954 D103 3.13399 -0.00000 0.00000 -0.00000 -0.00000 3.13399 D104 -0.00420 -0.00000 0.00000 -0.00000 -0.00000 -0.00420 D105 0.00328 -0.00000 0.00000 -0.00000 -0.00000 0.00328 D106 -3.14003 -0.00000 0.00000 -0.00000 -0.00000 -3.14003 D107 3.14146 -0.00000 0.00000 -0.00000 -0.00000 3.14146 D108 -0.00185 -0.00000 0.00000 -0.00000 -0.00000 -0.00185 D109 0.00090 0.00000 0.00000 0.00000 0.00000 0.00090 D110 3.14146 -0.00000 0.00000 0.00000 0.00000 3.14146 D111 -3.13897 0.00000 0.00000 0.00000 0.00000 -3.13897 D112 0.00159 -0.00000 0.00000 0.00000 0.00000 0.00159 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 0.000032 0.000004 NO Predicted change in Energy=-1.441022D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.698711 5.255580 7.297056 2 9 0 -1.098355 8.020917 3.889349 3 9 0 3.916407 9.708261 4.006320 4 8 0 3.114785 5.639105 4.848430 5 1 0 3.293398 5.419492 3.912380 6 7 0 5.245554 7.458531 0.932327 7 7 0 4.379115 6.034021 2.446579 8 7 0 4.970308 7.082076 3.068830 9 7 0 2.057569 7.509871 8.469819 10 7 0 -0.507814 9.397732 15.390419 11 6 0 4.568079 6.309427 1.168417 12 6 0 5.475841 7.918174 2.150774 13 6 0 4.955350 7.170340 4.518964 14 6 0 3.553399 6.928316 5.047686 15 6 0 2.441499 8.032678 4.942352 16 6 0 1.081363 7.560706 4.600145 17 6 0 0.136006 8.437711 4.212907 18 6 0 0.376402 9.857426 4.376467 19 6 0 1.664985 10.258643 4.339154 20 6 0 2.680481 9.398545 4.454203 21 6 0 3.101117 7.551009 6.299586 22 6 0 2.320504 6.882240 7.360422 23 6 0 1.044281 5.475785 8.866511 24 6 0 1.333906 6.725470 9.339878 25 6 0 0.939472 7.282813 10.648336 26 6 0 0.403412 6.470792 11.655541 27 6 0 0.027332 7.009773 12.875243 28 6 0 0.189698 8.380504 13.107005 29 6 0 0.730805 9.201261 12.111613 30 6 0 1.101343 8.651356 10.894461 31 6 0 -0.196054 8.943311 14.369918 32 1 0 4.204338 5.657470 0.387725 33 1 0 5.989703 8.831440 2.410290 34 1 0 0.851255 6.506427 4.679788 35 1 0 -0.454195 10.488489 4.687282 36 1 0 3.741268 8.326356 6.707728 37 1 0 0.481713 4.685438 9.341310 38 1 0 0.286211 5.404474 11.497246 39 1 0 -0.385518 6.374031 13.650075 40 1 0 0.857155 10.262477 12.293471 41 1 0 1.520927 9.280578 10.118795 42 1 0 5.341402 8.145018 4.803970 43 1 0 5.601840 6.391933 4.932226 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.204146 0.000000 3 F 5.964352 5.292321 0.000000 4 O 2.854493 4.933904 4.231995 0.000000 5 H 3.745121 5.104452 4.334802 0.977917 0.000000 6 N 7.612022 7.021783 4.034520 4.815221 4.104792 7 N 5.596219 6.002667 4.018324 2.742878 1.924838 8 N 5.649543 6.195429 2.981013 2.948238 2.507547 9 N 2.566316 5.585851 5.311405 4.210930 5.164031 10 N 9.355678 11.598231 12.217524 11.763675 12.728747 11 C 6.848656 6.514687 4.475538 4.012965 3.153749 12 C 6.916671 6.800974 3.013187 4.248069 3.756291 13 C 4.689329 6.145506 2.789848 2.416798 2.489076 14 C 3.361188 4.916741 2.990704 1.376282 1.906062 15 C 3.715998 3.693173 2.420555 2.488238 2.935186 16 C 3.601119 2.338417 3.605842 2.808737 3.154508 17 C 4.698934 1.342407 3.993546 4.136328 4.378251 18 C 5.608506 2.405194 3.562429 5.051309 5.330995 19 C 5.812140 3.584103 2.341496 4.868410 5.123598 20 C 5.119556 4.061591 1.350569 3.804921 4.062278 21 C 2.868917 4.864733 3.252308 2.400296 3.206103 22 C 1.742603 5.003352 4.667259 2.913138 3.869774 23 C 1.714631 5.986713 7.055808 4.523123 5.441058 24 C 2.542987 6.107564 6.634245 4.952255 5.916327 25 C 3.989636 7.097989 7.672113 6.408797 7.374690 26 C 4.706477 8.060517 9.018477 7.374280 8.331494 27 C 6.081683 9.112402 10.053086 8.708663 9.671044 28 C 6.767405 9.314159 9.923395 9.180167 10.146018 29 C 6.299619 8.505567 8.723582 8.433632 9.385952 30 C 4.982917 7.369377 7.515858 7.048553 7.999969 31 C 8.198468 10.559701 11.175941 10.608401 11.573836 32 H 7.360608 6.779809 5.439306 4.591879 3.648238 33 H 7.421582 7.285955 2.759471 4.939705 4.600840 34 H 3.022068 2.592191 4.483353 2.429867 2.781080 35 H 6.231314 2.672181 4.491618 6.023298 6.351351 36 H 3.734838 5.608788 3.039398 3.327280 4.057637 37 H 2.446451 6.583761 8.092466 5.294197 6.157735 38 H 4.433838 8.163509 9.370960 7.229290 8.159264 39 H 6.779070 9.924321 11.073648 9.500589 10.453147 40 H 7.123300 8.915036 8.851161 9.049923 9.981607 41 H 4.918783 6.874110 6.579027 6.601323 7.521252 42 H 5.275749 6.505567 2.260660 3.352522 3.523882 43 H 4.702992 6.973794 3.833539 2.599849 2.704558 6 7 8 9 10 6 N 0.000000 7 N 2.252311 0.000000 8 N 2.186807 1.354668 0.000000 9 N 8.184111 6.621717 6.151239 0.000000 10 N 15.681141 14.238667 13.681873 7.618393 0.000000 11 C 1.354677 1.321081 2.090537 7.813719 15.413230 12 C 1.322467 2.200077 1.340690 7.195945 14.604158 13 C 3.609880 2.432703 1.452894 4.911383 12.369155 14 C 4.481149 2.871816 2.438677 3.779776 11.382601 15 C 4.926730 3.738698 3.287644 3.586608 10.941843 16 C 5.550118 4.224190 4.206888 3.991233 11.060297 17 C 6.150486 5.186676 5.149479 4.761785 11.237123 18 C 6.428486 5.862133 5.524170 5.009279 11.058947 19 C 5.680455 5.366169 4.757043 4.977175 11.295693 20 C 4.769367 4.270354 3.539575 4.481103 11.391491 21 C 5.780540 4.333612 3.761856 2.408443 9.953794 22 C 7.085792 5.394739 5.047689 1.301467 8.877384 23 C 9.194198 7.255913 7.183799 2.306864 7.768658 24 C 9.301897 7.567627 7.257867 1.376944 6.866001 25 C 10.628926 8.981061 8.587017 2.459193 5.390257 26 C 11.807171 10.040018 9.744835 3.736943 4.831835 27 C 13.040877 11.342272 10.981984 4.876445 3.509251 28 C 13.214935 11.691957 11.193976 5.074488 2.595238 29 C 12.181810 10.805297 10.209616 4.228920 3.510463 30 C 10.855479 9.431910 8.869725 2.845390 4.833230 31 C 14.573419 13.098173 12.564636 6.476475 1.159791 32 H 2.150476 2.100291 3.131220 8.565060 16.163997 33 H 2.150119 3.228136 2.129111 7.343441 14.526602 34 H 5.853190 4.201926 4.460174 4.102003 11.176955 35 H 7.467762 6.944344 6.606684 5.430351 10.758707 36 H 6.030859 4.880475 4.037369 2.570303 9.725825 37 H 10.054613 8.034036 8.076842 3.349663 7.731533 38 H 11.850391 9.953028 9.787406 4.090931 5.633239 39 H 13.950851 12.179313 11.880612 5.838994 3.490920 40 H 12.497830 11.280307 10.589003 4.861908 3.493138 41 H 10.078884 8.807512 8.150684 2.478409 5.649738 42 H 3.933201 3.307506 2.068397 4.962401 12.159586 43 H 4.154969 2.793134 2.085036 5.130908 12.479444 11 12 13 14 15 11 C 0.000000 12 C 2.092157 0.000000 13 C 3.480993 2.537417 0.000000 14 C 4.057256 3.614927 1.517758 0.000000 15 C 4.662029 4.124712 2.691158 1.570679 0.000000 16 C 5.049717 5.043673 3.894452 2.590593 1.479809 17 C 5.782887 5.747708 4.992592 3.828016 2.451824 18 C 6.360034 5.892256 5.311074 4.373046 2.813283 19 C 5.837622 4.978898 4.516243 3.893482 2.433463 20 C 4.888973 3.912968 3.184984 2.686305 1.470032 21 C 5.479270 4.794451 2.598790 1.469544 1.584041 22 C 6.612158 6.178167 3.885782 2.621241 2.680525 23 C 8.507219 8.408633 6.088444 4.794679 4.887633 24 C 8.798054 8.382207 6.045990 4.836343 4.719512 25 C 10.197212 9.653543 7.328652 6.190765 5.947827 26 C 11.284957 10.870375 8.493542 7.334541 7.187503 27 C 12.576113 12.063402 9.702502 8.585477 8.354956 28 C 12.883690 12.173580 9.895979 8.853019 8.476624 29 C 11.951607 11.107654 8.922990 7.939293 7.462598 30 C 10.587673 9.804379 7.595640 6.570100 6.132404 31 C 14.279844 13.510321 11.257073 10.248054 9.831833 32 H 1.080203 3.136216 4.463175 4.873809 5.430823 33 H 3.150208 1.079563 2.876742 4.063658 4.431603 34 H 5.116964 5.456715 4.160558 2.759515 2.219743 35 H 7.420930 6.943034 6.348356 5.372665 3.805406 36 H 5.952779 4.892973 2.757002 2.178428 2.211831 37 H 9.280728 9.332508 7.031586 5.735937 5.864778 38 H 11.217756 10.982144 8.579952 7.388737 7.383723 39 H 13.428853 12.998993 10.608307 9.477521 9.304170 40 H 12.375960 11.388692 9.316624 8.419487 7.843539 41 H 9.910708 8.999269 6.899745 5.948128 5.403728 42 H 4.145439 2.666267 1.086399 2.176399 2.905375 43 H 3.904065 3.175179 1.093001 2.120648 3.560885 16 17 18 19 20 16 C 0.000000 17 C 1.346399 0.000000 18 C 2.412866 1.449183 0.000000 19 C 2.772651 2.381073 1.350116 0.000000 20 C 2.440518 2.730527 2.350616 1.335754 0.000000 21 C 2.639622 3.732607 4.054876 3.638276 2.644951 22 C 3.100794 4.135018 4.640610 4.577977 3.861022 23 C 4.748701 5.590528 6.309148 6.614981 6.126473 24 C 4.819385 5.536476 5.946547 6.131898 5.729609 25 C 6.056235 6.587420 6.803090 7.013395 6.773088 26 C 7.171203 7.702797 8.028384 8.334801 8.100374 27 C 8.360129 8.779913 8.969959 9.279110 9.146548 28 C 8.592660 8.894444 8.856549 9.087304 9.061534 29 C 7.696523 7.957786 7.771013 7.899485 7.904182 30 C 6.388140 6.754309 6.668163 6.772969 6.672997 31 C 9.949466 10.175007 10.051487 10.286389 10.334559 32 H 5.578509 6.238035 6.942823 6.575173 5.731843 33 H 5.522864 6.137607 6.035532 4.945767 3.930666 34 H 1.082034 2.111733 3.398041 3.854519 3.429475 35 H 3.307181 2.186106 1.088457 2.159849 3.326936 36 H 3.478968 4.385709 4.370501 3.695244 2.711685 37 H 5.577222 6.363929 7.170093 7.581710 7.136651 38 H 7.269912 7.892065 8.398953 8.757983 8.443316 39 H 9.244522 9.674240 9.935511 10.295049 10.154413 40 H 8.157028 8.315368 7.941923 7.995234 8.094753 41 H 5.797127 6.124373 5.883624 5.863584 5.783259 42 H 4.304752 5.247015 5.269376 4.266088 2.962121 43 H 4.680921 5.880303 6.294737 5.549956 4.219308 21 22 23 24 25 21 C 0.000000 22 C 1.477153 0.000000 23 C 3.889246 2.423874 0.000000 24 C 3.612191 2.217250 1.367359 0.000000 25 C 4.863771 3.588605 2.539929 1.475897 0.000000 26 C 6.093499 4.721502 3.029759 2.508580 1.400429 27 C 7.278760 5.973955 4.411035 3.779783 2.421913 28 C 7.450192 6.309385 5.210517 4.270784 2.795020 29 C 6.490097 5.520762 4.950568 3.765075 2.421810 30 C 5.130568 4.135886 3.768301 2.485931 1.399889 31 C 8.828369 7.727491 6.621907 5.706216 4.230466 32 H 6.304974 7.325804 9.050348 9.461557 10.889502 33 H 5.010994 6.462678 8.797751 8.609922 9.786138 34 H 2.962562 3.079891 4.316032 4.690135 6.019479 35 H 4.885546 5.277279 6.696163 6.245340 6.910343 36 H 1.085143 2.128392 4.478822 3.909788 4.946457 37 H 4.932024 3.482960 1.080076 2.210874 2.943505 38 H 6.288639 4.841018 2.738708 2.738052 2.162304 39 H 8.220194 6.865899 5.072835 4.653786 3.404691 40 H 6.950833 6.156490 5.889949 4.632648 3.404650 41 H 4.480487 3.741654 4.033839 2.677736 2.146991 42 H 2.758367 4.154020 6.488012 6.216881 7.367293 43 H 3.076808 4.111412 6.090097 6.144421 7.430025 26 27 28 29 30 26 C 0.000000 27 C 1.385499 0.000000 28 C 2.408199 1.399635 0.000000 29 C 2.787589 2.425000 1.399016 0.000000 30 C 2.412719 2.787793 2.408279 1.386057 0.000000 31 C 3.720289 2.454083 1.435446 2.454699 3.721193 32 H 11.919405 13.236850 13.612947 12.730807 11.357088 33 H 11.056852 12.181279 12.176334 11.041216 9.793347 34 H 6.990205 8.252132 8.658395 7.906242 6.579166 35 H 8.089130 8.909323 8.703444 7.627705 6.657615 36 H 6.250221 7.318808 7.318970 6.247425 4.960198 37 H 2.923916 4.254136 5.283866 5.303705 4.304036 38 H 1.084356 2.131403 3.384877 3.871783 3.401476 39 H 2.147077 1.083965 2.156788 3.406799 3.871741 40 H 3.871655 3.406926 2.156191 1.084074 2.147689 41 H 3.391951 3.871096 3.392890 2.145206 1.083341 42 H 8.609925 9.730034 9.774246 8.704878 7.438317 43 H 8.498991 9.723599 10.003635 9.119370 7.804339 31 32 33 34 35 31 C 0.000000 32 H 15.022048 0.000000 33 H 13.465096 4.165620 0.000000 34 H 10.046585 5.512323 6.079470 0.000000 35 H 9.808550 7.970374 7.032377 4.190594 0.000000 36 H 8.636683 6.876033 4.876325 3.972009 5.134096 37 H 6.623877 9.745229 9.775803 5.018202 7.497420 38 H 4.583470 11.782919 11.262624 6.929019 8.530593 39 H 2.674934 14.052408 13.153520 9.056113 9.862310 40 H 2.676020 13.196838 11.228009 8.489765 7.721712 41 H 4.597153 10.724800 8.921476 6.142245 5.904362 42 H 11.081879 5.194616 2.573164 4.781403 6.252553 43 H 11.366404 4.810919 3.530126 4.758665 7.315554 36 37 38 39 40 36 H 0.000000 37 H 5.551283 0.000000 38 H 6.588953 2.281072 0.000000 39 H 8.308918 4.708385 2.454778 0.000000 40 H 6.577781 6.321359 4.955820 4.301701 0.000000 41 H 4.180411 4.774910 4.295211 4.955047 2.476678 42 H 2.493513 7.494847 8.824142 10.685859 8.982468 43 H 3.218094 6.969064 8.504733 10.575901 9.575024 41 42 43 41 H 0.000000 42 H 6.643259 0.000000 43 H 7.204070 1.776960 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3249936 0.0642615 0.0618947 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.0097448449 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2862.9756237365 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ 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-94797.chk" B after Tr= 0.000013 -0.000003 0.000003 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36561243. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1314. Iteration 1 A*A^-1 deviation from orthogonality is 3.55D-15 for 1807 1314. Iteration 1 A^-1*A deviation from unit magnitude is 3.00D-15 for 71. Iteration 1 A^-1*A deviation from orthogonality is 2.43D-15 for 2361 1843. Error on total polarization charges = 0.00838 SCF Done: E(RwB97XD) = -1754.31092692 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 0.000001540 -0.000000201 0.000000092 2 9 -0.000000201 -0.000002399 -0.000000197 3 9 -0.000001273 0.000001078 -0.000000079 4 8 0.000001395 0.000000545 0.000000097 5 1 0.000001640 0.000000628 0.000000220 6 7 0.000000339 0.000001780 0.000000134 7 7 0.000001320 0.000001252 0.000000113 8 7 0.000000585 0.000001682 0.000000335 9 7 0.000000080 0.000000089 0.000000031 10 7 -0.000001607 -0.000001360 -0.000000075 11 6 0.000001117 0.000001340 0.000000147 12 6 -0.000000165 0.000002254 -0.000000005 13 6 0.000000484 0.000001819 0.000000103 14 6 0.000000678 0.000001073 0.000000113 15 6 -0.000000501 -0.000000104 -0.000000192 16 6 0.000000299 -0.000000876 0.000000049 17 6 -0.000000477 -0.000001680 -0.000000076 18 6 -0.000001749 -0.000001430 -0.000000224 19 6 -0.000001682 -0.000000113 -0.000000236 20 6 -0.000000990 -0.000000185 0.000000194 21 6 -0.000000025 0.000000659 -0.000000035 22 6 0.000000558 0.000000103 -0.000000018 23 6 0.000001280 -0.000000792 0.000000062 24 6 0.000000531 -0.000000497 0.000000045 25 6 -0.000000003 -0.000000748 -0.000000023 26 6 0.000000542 -0.000001057 0.000000062 27 6 0.000000114 -0.000001188 -0.000000065 28 6 -0.000000802 -0.000000895 -0.000000020 29 6 -0.000001314 -0.000000731 -0.000000102 30 6 -0.000000944 -0.000000325 -0.000000020 31 6 -0.000001201 -0.000001419 -0.000000560 32 1 0.000001664 0.000001059 0.000000245 33 1 -0.000000669 0.000002446 0.000000130 34 1 0.000000892 -0.000000910 0.000000017 35 1 -0.000001933 -0.000001962 -0.000000316 36 1 -0.000000506 0.000001051 0.000000008 37 1 0.000001917 -0.000000999 0.000000089 38 1 0.000001306 -0.000001006 0.000000030 39 1 0.000000557 -0.000001411 -0.000000080 40 1 -0.000002050 -0.000000673 -0.000000211 41 1 -0.000001294 -0.000000282 -0.000000097 42 1 -0.000000306 0.000002052 0.000000106 43 1 0.000000852 0.000002333 0.000000214 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002446 RMS 0.000000967 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000328 RMS 0.000000082 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 35 DE= 3.18D-12 DEPred=-1.44D-11 R=-2.21D-01 Trust test=-2.21D-01 RLast= 9.24D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 -1 0 -1 -1 0 -1 -1 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 1 1 1 1 1 1 1 1 -1 1 0 Eigenvalues --- 0.00184 0.00197 0.00349 0.00917 0.01119 Eigenvalues --- 0.01251 0.01531 0.01549 0.01655 0.01803 Eigenvalues --- 0.01853 0.01895 0.01949 0.02052 0.02101 Eigenvalues --- 0.02106 0.02152 0.02159 0.02167 0.02193 Eigenvalues --- 0.02210 0.02213 0.02225 0.02237 0.02382 Eigenvalues --- 0.02439 0.02496 0.02526 0.02587 0.02598 Eigenvalues --- 0.02898 0.03300 0.04705 0.05157 0.05196 Eigenvalues --- 0.05512 0.05847 0.06528 0.06752 0.06876 Eigenvalues --- 0.08089 0.08109 0.09223 0.10110 0.12135 Eigenvalues --- 0.12965 0.15235 0.15850 0.15906 0.15957 Eigenvalues --- 0.16000 0.16001 0.16007 0.16013 0.16094 Eigenvalues --- 0.16587 0.17675 0.18616 0.20427 0.20691 Eigenvalues --- 0.21995 0.22597 0.22787 0.22920 0.23758 Eigenvalues --- 0.23916 0.24123 0.24556 0.24627 0.24951 Eigenvalues --- 0.24998 0.25147 0.25384 0.25952 0.27999 Eigenvalues --- 0.29130 0.29995 0.30481 0.31000 0.32432 Eigenvalues --- 0.33266 0.33565 0.34386 0.34760 0.34990 Eigenvalues --- 0.35111 0.35152 0.35262 0.35359 0.35399 Eigenvalues --- 0.35431 0.35460 0.35583 0.35746 0.35803 Eigenvalues --- 0.35985 0.36027 0.36575 0.40187 0.41091 Eigenvalues --- 0.41999 0.42538 0.43780 0.45821 0.46416 Eigenvalues --- 0.46625 0.47812 0.48125 0.48873 0.50133 Eigenvalues --- 0.50438 0.51065 0.51540 0.52325 0.53490 Eigenvalues --- 0.54809 0.56283 0.56868 0.58056 0.60267 Eigenvalues --- 0.64355 0.68471 1.28411 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 35 34 33 32 31 30 29 28 27 26 RFO step: Lambda=-1.35552373D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.30868 0.69132 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002305 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29304 -0.00000 -0.00000 0.00000 -0.00000 3.29304 R2 3.24018 0.00000 -0.00000 -0.00000 -0.00000 3.24018 R3 2.53678 0.00000 -0.00000 -0.00000 -0.00000 2.53678 R4 2.55221 0.00000 0.00000 0.00000 0.00000 2.55221 R5 1.84800 -0.00000 -0.00000 0.00000 -0.00000 1.84800 R6 2.60080 0.00000 -0.00000 -0.00000 -0.00000 2.60080 R7 2.55997 0.00000 0.00000 0.00000 0.00000 2.55997 R8 2.49910 0.00000 -0.00000 -0.00000 -0.00000 2.49910 R9 2.55995 0.00000 0.00000 0.00000 0.00000 2.55995 R10 2.49648 -0.00000 -0.00000 -0.00000 -0.00000 2.49648 R11 2.53354 0.00000 0.00000 0.00000 0.00000 2.53354 R12 2.74557 -0.00000 -0.00000 -0.00000 -0.00000 2.74557 R13 2.45942 0.00000 0.00000 -0.00000 0.00000 2.45942 R14 2.60205 0.00000 0.00000 0.00000 0.00000 2.60205 R15 2.19169 0.00000 0.00000 -0.00000 0.00000 2.19169 R16 2.04129 -0.00000 -0.00000 -0.00000 -0.00000 2.04129 R17 2.04008 0.00000 -0.00000 -0.00000 -0.00000 2.04008 R18 2.86815 0.00000 0.00000 0.00000 0.00000 2.86815 R19 2.05300 -0.00000 -0.00000 -0.00000 -0.00000 2.05300 R20 2.06547 -0.00000 -0.00000 -0.00000 -0.00000 2.06547 R21 2.96815 -0.00000 0.00000 0.00000 0.00000 2.96815 R22 2.77704 -0.00000 -0.00000 -0.00000 -0.00000 2.77704 R23 2.79643 -0.00000 -0.00000 -0.00000 -0.00000 2.79643 R24 2.77796 -0.00000 -0.00000 -0.00000 -0.00000 2.77796 R25 2.99340 0.00000 0.00000 0.00000 0.00000 2.99340 R26 2.54433 0.00000 0.00000 0.00000 0.00000 2.54433 R27 2.04475 -0.00000 -0.00000 -0.00000 -0.00000 2.04475 R28 2.73856 0.00000 -0.00000 -0.00000 -0.00000 2.73856 R29 2.55135 0.00000 0.00000 0.00000 0.00000 2.55135 R30 2.05689 -0.00000 0.00000 -0.00000 0.00000 2.05689 R31 2.52421 0.00000 0.00000 0.00000 0.00000 2.52421 R32 2.79142 -0.00000 -0.00000 0.00000 -0.00000 2.79142 R33 2.05062 -0.00000 -0.00000 -0.00000 -0.00000 2.05062 R34 2.58393 0.00000 0.00000 0.00000 0.00000 2.58393 R35 2.04105 -0.00000 -0.00000 -0.00000 -0.00000 2.04105 R36 2.78904 0.00000 0.00000 -0.00000 0.00000 2.78904 R37 2.64643 0.00000 0.00000 0.00000 0.00000 2.64643 R38 2.64541 0.00000 0.00000 0.00000 0.00000 2.64541 R39 2.61821 -0.00000 -0.00000 -0.00000 -0.00000 2.61821 R40 2.04914 -0.00000 -0.00000 -0.00000 -0.00000 2.04914 R41 2.64493 0.00000 0.00000 0.00000 0.00000 2.64493 R42 2.04840 -0.00000 -0.00000 0.00000 -0.00000 2.04840 R43 2.64376 -0.00000 -0.00000 0.00000 0.00000 2.64376 R44 2.71260 -0.00000 -0.00000 0.00000 -0.00000 2.71260 R45 2.61927 -0.00000 -0.00000 -0.00000 -0.00000 2.61927 R46 2.04860 -0.00000 -0.00000 0.00000 -0.00000 2.04860 R47 2.04722 -0.00000 -0.00000 -0.00000 -0.00000 2.04722 A1 1.55382 0.00000 0.00000 0.00000 0.00000 1.55382 A2 1.86579 0.00000 0.00000 0.00000 0.00000 1.86579 A3 1.79398 0.00000 0.00000 0.00000 0.00000 1.79398 A4 1.79334 0.00000 0.00000 -0.00000 0.00000 1.79334 A5 1.90975 -0.00000 -0.00000 -0.00000 -0.00000 1.90975 A6 2.09552 -0.00000 -0.00000 -0.00000 -0.00000 2.09552 A7 2.27767 0.00000 0.00000 0.00000 0.00000 2.27767 A8 1.94989 -0.00000 0.00000 -0.00000 0.00000 1.94989 A9 2.00092 0.00000 0.00000 -0.00000 -0.00000 2.00092 A10 2.15845 0.00000 0.00000 0.00000 0.00000 2.15845 A11 2.12382 -0.00000 -0.00000 -0.00000 -0.00000 2.12382 A12 1.92676 -0.00000 -0.00000 -0.00000 -0.00000 1.92676 A13 2.21229 0.00000 0.00000 0.00000 0.00000 2.21229 A14 2.14413 -0.00000 -0.00000 -0.00000 -0.00000 2.14413 A15 1.92572 -0.00000 -0.00000 0.00000 -0.00000 1.92572 A16 1.88882 0.00000 0.00000 0.00000 0.00000 1.88882 A17 1.90501 -0.00000 -0.00000 -0.00000 -0.00000 1.90501 A18 1.96050 -0.00000 0.00000 0.00000 0.00000 1.96050 A19 1.87661 0.00000 0.00000 -0.00000 -0.00000 1.87661 A20 1.90664 -0.00000 0.00000 -0.00000 0.00000 1.90664 A21 1.97503 0.00000 0.00000 -0.00000 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0.00000 3.14130 A77 3.14161 0.00000 0.00000 0.00000 0.00000 3.14161 D1 0.00755 0.00000 0.00000 -0.00000 0.00000 0.00755 D2 3.13403 0.00000 0.00000 -0.00000 0.00000 3.13403 D3 -0.00857 -0.00000 -0.00000 0.00000 -0.00000 -0.00857 D4 3.12222 0.00000 0.00000 0.00000 0.00000 3.12222 D5 -0.84983 0.00000 0.00001 0.00000 0.00001 -0.84982 D6 1.68634 -0.00000 0.00000 0.00000 0.00001 1.68634 D7 2.90928 0.00000 0.00000 0.00000 0.00000 2.90928 D8 -0.00811 0.00000 -0.00000 -0.00000 -0.00000 -0.00811 D9 3.13417 0.00000 0.00000 -0.00000 0.00000 3.13417 D10 0.00724 0.00000 0.00000 0.00000 0.00000 0.00724 D11 -3.13090 -0.00000 -0.00000 -0.00000 -0.00000 -3.13090 D12 -0.00063 0.00000 0.00000 0.00000 0.00000 -0.00063 D13 3.11945 0.00000 -0.00000 -0.00000 -0.00000 3.11945 D14 0.00553 -0.00000 -0.00000 -0.00000 -0.00000 0.00553 D15 -3.13673 -0.00000 -0.00000 -0.00000 -0.00000 -3.13674 D16 -0.00442 -0.00000 -0.00000 -0.00000 -0.00000 -0.00442 D17 3.13389 -0.00000 0.00000 0.00000 0.00000 3.13389 D18 -3.12153 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2.68904 0.00000 0.00000 0.00000 0.00000 2.68904 D73 2.77081 -0.00000 0.00000 0.00000 0.00000 2.77081 D74 -0.25483 0.00000 0.00000 0.00000 0.00000 -0.25483 D75 -0.06908 -0.00000 -0.00002 0.00000 -0.00002 -0.06910 D76 3.05658 -0.00000 -0.00002 -0.00000 -0.00002 3.05656 D77 1.26329 -0.00000 -0.00002 0.00000 -0.00002 1.26327 D78 -1.89423 -0.00000 -0.00002 -0.00000 -0.00002 -1.89425 D79 -2.68461 -0.00000 -0.00002 0.00000 -0.00002 -2.68463 D80 0.44105 -0.00000 -0.00002 -0.00000 -0.00002 0.44104 D81 0.00825 0.00000 0.00000 0.00000 0.00000 0.00825 D82 3.13969 0.00000 0.00000 0.00000 0.00000 3.13969 D83 -3.12139 -0.00000 -0.00000 -0.00000 -0.00000 -3.12139 D84 0.01005 0.00000 -0.00000 0.00000 -0.00000 0.01005 D85 -2.95310 -0.00000 -0.00001 0.00000 -0.00001 -2.95311 D86 0.18896 -0.00000 -0.00001 0.00000 -0.00001 0.18895 D87 0.19907 -0.00000 -0.00001 0.00000 -0.00001 0.19906 D88 -2.94206 -0.00000 -0.00001 0.00000 -0.00001 -2.94206 D89 -3.13228 -0.00000 -0.00000 -0.00000 -0.00000 -3.13228 D90 0.02182 -0.00000 -0.00000 -0.00000 -0.00000 0.02182 D91 0.00885 -0.00000 -0.00000 -0.00000 -0.00000 0.00885 D92 -3.12023 -0.00000 -0.00000 0.00000 -0.00000 -3.12023 D93 3.13425 0.00000 0.00000 0.00000 0.00000 3.13425 D94 -0.00632 0.00000 0.00000 0.00000 0.00000 -0.00632 D95 -0.00689 0.00000 0.00000 0.00000 0.00000 -0.00689 D96 3.13573 -0.00000 0.00000 -0.00000 -0.00000 3.13573 D97 -0.00478 -0.00000 -0.00000 -0.00000 -0.00000 -0.00478 D98 -3.14010 -0.00000 -0.00000 0.00000 -0.00000 -3.14010 D99 3.12451 -0.00000 0.00000 -0.00000 0.00000 3.12451 D100 -0.01082 0.00000 0.00000 -0.00000 0.00000 -0.01082 D101 -0.00135 0.00000 0.00000 0.00000 0.00000 -0.00135 D102 -3.13954 0.00000 0.00000 0.00000 0.00000 -3.13954 D103 3.13399 0.00000 0.00000 -0.00000 0.00000 3.13399 D104 -0.00420 0.00000 0.00000 -0.00000 0.00000 -0.00420 D105 0.00328 0.00000 0.00000 -0.00000 -0.00000 0.00328 D106 -3.14003 0.00000 0.00000 0.00000 0.00000 -3.14003 D107 3.14146 -0.00000 0.00000 -0.00000 -0.00000 3.14146 D108 -0.00185 -0.00000 0.00000 -0.00000 -0.00000 -0.00185 D109 0.00090 -0.00000 -0.00000 0.00000 -0.00000 0.00090 D110 3.14146 0.00000 -0.00000 0.00000 0.00000 3.14146 D111 -3.13897 -0.00000 -0.00000 -0.00000 -0.00000 -3.13897 D112 0.00159 0.00000 -0.00000 0.00000 -0.00000 0.00159 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000098 0.000006 NO RMS Displacement 0.000023 0.000004 NO Predicted change in Energy=-3.526011D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.698679 5.255594 7.297046 2 9 0 -1.098352 8.020896 3.889306 3 9 0 3.916401 9.708268 4.006328 4 8 0 3.114788 5.639108 4.848436 5 1 0 3.293411 5.419490 3.912389 6 7 0 5.245557 7.458531 0.932336 7 7 0 4.379139 6.034013 2.446593 8 7 0 4.970314 7.082080 3.068841 9 7 0 2.057561 7.509875 8.469820 10 7 0 -0.507771 9.397718 15.390444 11 6 0 4.568101 6.309417 1.168431 12 6 0 5.475834 7.918183 2.150783 13 6 0 4.955349 7.170350 4.518974 14 6 0 3.553396 6.928322 5.047690 15 6 0 2.441491 8.032679 4.942344 16 6 0 1.081361 7.560700 4.600126 17 6 0 0.136004 8.437698 4.212875 18 6 0 0.376391 9.857415 4.376431 19 6 0 1.664972 10.258640 4.339132 20 6 0 2.680471 9.398545 4.454195 21 6 0 3.101103 7.551017 6.299585 22 6 0 2.320488 6.882248 7.360419 23 6 0 1.044254 5.475797 8.866503 24 6 0 1.333893 6.725476 9.339877 25 6 0 0.939470 7.282815 10.648340 26 6 0 0.403397 6.470794 11.655538 27 6 0 0.027329 7.009771 12.875245 28 6 0 0.189719 8.380497 13.107019 29 6 0 0.730839 9.201254 12.111634 30 6 0 1.101365 8.651353 10.894476 31 6 0 -0.196021 8.943300 14.369938 32 1 0 4.204371 5.657450 0.387740 33 1 0 5.989682 8.831457 2.410295 34 1 0 0.851257 6.506419 4.679771 35 1 0 -0.454214 10.488475 4.687233 36 1 0 3.741248 8.326368 6.707727 37 1 0 0.481680 4.685452 9.341299 38 1 0 0.286177 5.404480 11.497234 39 1 0 -0.385532 6.374029 13.650073 40 1 0 0.857207 10.262466 12.293500 41 1 0 1.520958 9.280575 10.118815 42 1 0 5.341395 8.145030 4.803979 43 1 0 5.601840 6.391947 4.932243 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.204130 0.000000 3 F 5.964346 5.292322 0.000000 4 O 2.854494 4.933902 4.231996 0.000000 5 H 3.745121 5.104452 4.334808 0.977917 0.000000 6 N 7.612016 7.021759 4.034525 4.815216 4.104787 7 N 5.596221 6.002669 4.018339 2.742878 1.924838 8 N 5.649545 6.195422 2.981019 2.948237 2.507545 9 N 2.566316 5.585879 5.311402 4.210929 5.164031 10 N 9.355678 11.598302 12.217522 11.763673 12.728748 11 C 6.848653 6.514676 4.475551 4.012963 3.153745 12 C 6.916668 6.800952 3.013185 4.248065 3.756287 13 C 4.689336 6.145503 2.789847 2.416798 2.489075 14 C 3.361190 4.916740 2.990703 1.376282 1.906063 15 C 3.715991 3.693172 2.420555 2.488238 2.935189 16 C 3.601106 2.338417 3.605843 2.808736 3.154509 17 C 4.698920 1.342407 3.993547 4.136326 4.378253 18 C 5.608493 2.405194 3.562429 5.051309 5.330997 19 C 5.812130 3.584104 2.341496 4.868411 5.123602 20 C 5.119547 4.061591 1.350569 3.804921 4.062282 21 C 2.868917 4.864736 3.252302 2.400295 3.206103 22 C 1.742603 5.003361 4.667254 2.913137 3.869774 23 C 1.714631 5.986718 7.055802 4.523124 5.441059 24 C 2.542987 6.107590 6.634240 4.952254 5.916328 25 C 3.989636 7.098030 7.672110 6.408796 7.374691 26 C 4.706477 8.060548 9.018473 7.374279 8.331494 27 C 6.081682 9.112444 10.053082 8.708662 9.671044 28 C 6.767405 9.314219 9.923393 9.180166 10.146019 29 C 6.299619 8.505637 8.723581 8.433632 9.385954 30 C 4.982918 7.369440 7.515856 7.048553 7.999972 31 C 8.198467 10.559767 11.175939 10.608400 11.573837 32 H 7.360603 6.779801 5.439322 4.591877 3.648235 33 H 7.421579 7.285925 2.759458 4.939700 4.600835 34 H 3.022054 2.592191 4.483355 2.429865 2.781080 35 H 6.231301 2.672180 4.491618 6.023298 6.351353 36 H 3.734841 5.608791 3.039389 3.327279 4.057637 37 H 2.446451 6.583762 8.092460 5.294199 6.157736 38 H 4.433837 8.163524 9.370955 7.229288 8.159262 39 H 6.779070 9.924357 11.073644 9.500587 10.453146 40 H 7.123300 8.915119 8.851160 9.049923 9.981610 41 H 4.918784 6.874181 6.579025 6.601324 7.521256 42 H 5.275756 6.505565 2.260656 3.352522 3.523881 43 H 4.703005 6.973791 3.833537 2.599849 2.704554 6 7 8 9 10 6 N 0.000000 7 N 2.252311 0.000000 8 N 2.186807 1.354668 0.000000 9 N 8.184108 6.621719 6.151237 0.000000 10 N 15.681138 14.238668 13.681867 7.618393 0.000000 11 C 1.354677 1.321081 2.090537 7.813719 15.413232 12 C 1.322467 2.200077 1.340690 7.195940 14.604150 13 C 3.609881 2.432702 1.452894 4.911379 12.369143 14 C 4.481145 2.871819 2.438676 3.779776 11.382599 15 C 4.926722 3.738705 3.287643 3.586616 10.941859 16 C 5.550103 4.224194 4.206884 3.991251 11.060332 17 C 6.150466 5.186680 5.149473 4.761809 11.237176 18 C 6.428469 5.862138 5.524166 5.009303 11.059003 19 C 5.680444 5.366178 4.757043 4.977190 11.295729 20 C 4.769361 4.270365 3.539576 4.481110 11.391507 21 C 5.780535 4.333615 3.761856 2.408443 9.953793 22 C 7.085787 5.394741 5.047688 1.301468 8.877383 23 C 9.194193 7.255915 7.183800 2.306864 7.768658 24 C 9.301893 7.567628 7.257866 1.376944 6.866001 25 C 10.628922 8.981062 8.587014 2.459193 5.390257 26 C 11.807167 10.040018 9.744833 3.736944 4.831835 27 C 13.040873 11.342272 10.981981 4.876445 3.509251 28 C 13.214932 11.691959 11.193972 5.074488 2.595237 29 C 12.181808 10.805300 10.209611 4.228919 3.510463 30 C 10.855477 9.431914 8.869721 2.845389 4.833229 31 C 14.573416 13.098175 12.564631 6.476475 1.159791 32 H 2.150476 2.100290 3.131220 8.565062 16.164003 33 H 2.150119 3.228136 2.129111 7.343432 14.526590 34 H 5.853174 4.201928 4.460169 4.102020 11.176989 35 H 7.467743 6.944350 6.606680 5.430381 10.758780 36 H 6.030856 4.880477 4.037369 2.570298 9.725817 37 H 10.054608 8.034038 8.076843 3.349663 7.731533 38 H 11.850386 9.953027 9.787405 4.090932 5.633239 39 H 13.950846 12.179312 11.880610 5.838995 3.490920 40 H 12.497828 11.280310 10.588997 4.861907 3.493138 41 H 10.078882 8.807517 8.150679 2.478408 5.649737 42 H 3.933202 3.307506 2.068397 4.962397 12.159573 43 H 4.154972 2.793128 2.085036 5.130900 12.479422 11 12 13 14 15 11 C 0.000000 12 C 2.092157 0.000000 13 C 3.480992 2.537418 0.000000 14 C 4.057255 3.614922 1.517758 0.000000 15 C 4.662030 4.124701 2.691159 1.570679 0.000000 16 C 5.049712 5.043657 3.894450 2.590593 1.479808 17 C 5.782880 5.747688 4.992591 3.828015 2.451824 18 C 6.360030 5.892237 5.311073 4.373047 2.813283 19 C 5.837624 4.978883 4.516244 3.893483 2.433464 20 C 4.888978 3.912958 3.184984 2.686305 1.470031 21 C 5.479270 4.794447 2.598791 1.469544 1.584041 22 C 6.612157 6.178162 3.885783 2.621241 2.680526 23 C 8.507217 8.408630 6.088447 4.794680 4.887632 24 C 8.798053 8.382202 6.045987 4.836343 4.719518 25 C 10.197213 9.653537 7.328647 6.190764 5.947836 26 C 11.284956 10.870370 8.493539 7.334541 7.187510 27 C 12.576113 12.063396 9.702497 8.585477 8.354965 28 C 12.883691 12.173573 9.895969 8.853018 8.476637 29 C 11.951611 11.107646 8.922978 7.939292 7.462615 30 C 10.587676 9.804371 7.595630 6.570099 6.132420 31 C 14.279846 13.510313 11.257063 10.248052 9.831848 32 H 1.080203 3.136216 4.463174 4.873809 5.430826 33 H 3.150208 1.079563 2.876743 4.063651 4.431588 34 H 5.116957 5.456700 4.160556 2.759514 2.219743 35 H 7.420925 6.943015 6.348357 5.372667 3.805407 36 H 5.952780 4.892970 2.757002 2.178427 2.211831 37 H 9.280726 9.332505 7.031589 5.735938 5.864776 38 H 11.217752 10.982140 8.579952 7.388737 7.383725 39 H 13.428851 12.998988 10.608303 9.477520 9.304177 40 H 12.375965 11.388684 9.316610 8.419485 7.843559 41 H 9.910713 8.999261 6.899733 5.948126 5.403747 42 H 4.145440 2.666268 1.086398 2.176399 2.905376 43 H 3.904063 3.175184 1.093001 2.120648 3.560886 16 17 18 19 20 16 C 0.000000 17 C 1.346399 0.000000 18 C 2.412866 1.449183 0.000000 19 C 2.772652 2.381074 1.350117 0.000000 20 C 2.440518 2.730527 2.350616 1.335754 0.000000 21 C 2.639623 3.732609 4.054879 3.638278 2.644949 22 C 3.100799 4.135025 4.640616 4.577980 3.861021 23 C 4.748702 5.590531 6.309150 6.614981 6.126470 24 C 4.819399 5.536497 5.946566 6.131909 5.729613 25 C 6.056257 6.587452 6.803122 7.013415 6.773096 26 C 7.171219 7.702821 8.028408 8.334816 8.100379 27 C 8.360150 8.779946 8.969992 9.279130 9.146556 28 C 8.592690 8.894490 8.856596 9.087334 9.061547 29 C 7.696560 7.957841 7.771071 7.899523 7.904199 30 C 6.388174 6.754359 6.668214 6.773003 6.673013 31 C 9.949498 10.175058 10.051539 10.286423 10.334574 32 H 5.578507 6.238032 6.942823 6.575179 5.731851 33 H 5.522843 6.137580 6.035505 4.945743 3.930648 34 H 1.082034 2.111733 3.398041 3.854520 3.429475 35 H 3.307181 2.186106 1.088457 2.159849 3.326936 36 H 3.478970 4.385712 4.370504 3.695245 2.711682 37 H 5.577220 6.363928 7.170091 7.581707 7.136646 38 H 7.269918 7.892076 8.398965 8.757989 8.443317 39 H 9.244539 9.674266 9.935539 10.295066 10.154420 40 H 8.157071 8.315433 7.941992 7.995279 8.094774 41 H 5.797167 6.124432 5.883686 5.863625 5.783279 42 H 4.304752 5.247014 5.269377 4.266089 2.962122 43 H 4.680920 5.880302 6.294737 5.549957 4.219308 21 22 23 24 25 21 C 0.000000 22 C 1.477153 0.000000 23 C 3.889246 2.423874 0.000000 24 C 3.612191 2.217251 1.367359 0.000000 25 C 4.863771 3.588606 2.539929 1.475897 0.000000 26 C 6.093500 4.721502 3.029758 2.508580 1.400429 27 C 7.278760 5.973956 4.411035 3.779783 2.421913 28 C 7.450192 6.309385 5.210517 4.270783 2.795020 29 C 6.490096 5.520762 4.950569 3.765075 2.421810 30 C 5.130567 4.135886 3.768301 2.485931 1.399889 31 C 8.828368 7.727490 6.621907 5.706215 4.230466 32 H 6.304974 7.325803 9.050346 9.461558 10.889504 33 H 5.010987 6.462672 8.797746 8.609915 9.786129 34 H 2.962564 3.079896 4.316035 4.690150 6.019501 35 H 4.885551 5.277288 6.696167 6.245365 6.910384 36 H 1.085143 2.128391 4.478822 3.909786 4.946452 37 H 4.932024 3.482960 1.080076 2.210874 2.943505 38 H 6.288640 4.841018 2.738706 2.738052 2.162304 39 H 8.220194 6.865899 5.072834 4.653786 3.404691 40 H 6.950831 6.156489 5.889949 4.632648 3.404650 41 H 4.480485 3.741653 4.033841 2.677736 2.146991 42 H 2.758369 4.154021 6.488015 6.216879 7.367287 43 H 3.076809 4.111412 6.090100 6.144416 7.430014 26 27 28 29 30 26 C 0.000000 27 C 1.385499 0.000000 28 C 2.408199 1.399635 0.000000 29 C 2.787589 2.425000 1.399016 0.000000 30 C 2.412719 2.787793 2.408279 1.386057 0.000000 31 C 3.720289 2.454083 1.435446 2.454699 3.721193 32 H 11.919405 13.236851 13.612952 12.730815 11.357095 33 H 11.056845 12.181271 12.176323 11.041202 9.793335 34 H 6.990220 8.252152 8.658424 7.906277 6.579199 35 H 8.089162 8.909366 8.703506 7.627779 6.657681 36 H 6.250219 7.318804 7.318963 6.247415 4.960188 37 H 2.923915 4.254135 5.283866 5.303706 4.304037 38 H 1.084356 2.131403 3.384877 3.871783 3.401476 39 H 2.147077 1.083965 2.156788 3.406799 3.871741 40 H 3.871656 3.406927 2.156191 1.084074 2.147689 41 H 3.391951 3.871096 3.392890 2.145205 1.083341 42 H 8.609922 9.730029 9.774236 8.704864 7.438305 43 H 8.498984 9.723588 10.003617 9.119348 7.804321 31 32 33 34 35 31 C 0.000000 32 H 15.022054 0.000000 33 H 13.465084 4.165620 0.000000 34 H 10.046617 5.512318 6.079451 0.000000 35 H 9.808619 7.970373 7.032350 4.190594 0.000000 36 H 8.636675 6.876034 4.876320 3.972010 5.134102 37 H 6.623877 9.745226 9.775800 5.018202 7.497420 38 H 4.583469 11.782915 11.262620 6.929025 8.530610 39 H 2.674934 14.052407 13.153513 9.056130 9.862347 40 H 2.676020 13.196848 11.227993 8.489806 7.721801 41 H 4.597153 10.724810 8.921462 6.142283 5.904440 42 H 11.081868 5.194617 2.573165 4.781403 6.252555 43 H 11.366384 4.810915 3.530135 4.758663 7.315556 36 37 38 39 40 36 H 0.000000 37 H 5.551284 0.000000 38 H 6.588955 2.281069 0.000000 39 H 8.308917 4.708384 2.454778 0.000000 40 H 6.577768 6.321360 4.955820 4.301701 0.000000 41 H 4.180397 4.774912 4.295211 4.955047 2.476678 42 H 2.493514 7.494851 8.824144 10.685856 8.982451 43 H 3.218095 6.969070 8.504733 10.575892 9.574998 41 42 43 41 H 0.000000 42 H 6.643244 0.000000 43 H 7.204048 1.776959 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3249928 0.0642614 0.0618947 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.0092698365 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2862.9751487404 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ 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-94797.chk" B after Tr= -0.000013 0.000005 -0.000004 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36561243. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2141. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 1876 1314. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2141. Iteration 1 A^-1*A deviation from orthogonality is 2.32D-15 for 2270 2153. Error on total polarization charges = 0.00838 SCF Done: E(RwB97XD) = -1754.31092692 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 0.000001633 -0.000000344 0.000000136 2 9 -0.000000060 -0.000002399 -0.000000107 3 9 -0.000001378 0.000001019 -0.000000071 4 8 0.000001414 0.000000486 0.000000140 5 1 0.000001622 0.000000662 0.000000180 6 7 0.000000377 0.000001824 0.000000144 7 7 0.000001204 0.000001347 0.000000198 8 7 0.000000539 0.000001751 0.000000135 9 7 -0.000000076 0.000000065 0.000000049 10 7 -0.000001681 -0.000001344 -0.000000107 11 6 0.000001105 0.000001385 0.000000146 12 6 0.000000003 0.000002012 0.000000144 13 6 0.000000418 0.000001807 0.000000111 14 6 0.000000633 0.000000879 0.000000039 15 6 -0.000000080 0.000000088 0.000000030 16 6 0.000000063 -0.000000923 -0.000000081 17 6 -0.000000721 -0.000001537 -0.000000199 18 6 -0.000001363 -0.000001308 -0.000000192 19 6 -0.000001697 -0.000000669 -0.000000120 20 6 -0.000001231 0.000000462 -0.000000139 21 6 -0.000000007 0.000000638 0.000000059 22 6 0.000000488 0.000000098 0.000000040 23 6 0.000001421 -0.000000671 0.000000081 24 6 0.000000497 -0.000000491 -0.000000021 25 6 0.000000073 -0.000000647 -0.000000056 26 6 0.000000594 -0.000000993 0.000000053 27 6 0.000000189 -0.000000984 0.000000007 28 6 -0.000000877 -0.000000979 0.000000022 29 6 -0.000001457 -0.000000807 -0.000000021 30 6 -0.000000940 -0.000000475 -0.000000080 31 6 -0.000001111 -0.000001445 -0.000000602 32 1 0.000001607 0.000001076 0.000000189 33 1 -0.000000652 0.000002405 0.000000094 34 1 0.000000847 -0.000001115 0.000000012 35 1 -0.000001950 -0.000001952 -0.000000241 36 1 -0.000000490 0.000001109 0.000000032 37 1 0.000001933 -0.000001028 0.000000077 38 1 0.000001365 -0.000001076 0.000000041 39 1 0.000000602 -0.000001414 -0.000000074 40 1 -0.000002128 -0.000000640 -0.000000241 41 1 -0.000001338 -0.000000269 -0.000000139 42 1 -0.000000298 0.000002104 0.000000110 43 1 0.000000911 0.000002294 0.000000222 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002405 RMS 0.000000967 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000367 RMS 0.000000073 Search for a local minimum. Step number 36 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 36 DE= -1.50D-11 DEPred=-3.53D-11 R= 4.26D-01 Trust test= 4.26D-01 RLast= 6.43D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 -1 0 -1 -1 0 -1 -1 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 1 1 1 1 1 1 1 1 -1 1 0 Eigenvalues --- 0.00187 0.00261 0.00408 0.00928 0.01116 Eigenvalues --- 0.01223 0.01529 0.01548 0.01652 0.01803 Eigenvalues --- 0.01855 0.01880 0.01947 0.02057 0.02100 Eigenvalues --- 0.02109 0.02149 0.02155 0.02162 0.02193 Eigenvalues --- 0.02209 0.02214 0.02226 0.02236 0.02370 Eigenvalues --- 0.02440 0.02507 0.02530 0.02590 0.02615 Eigenvalues --- 0.02886 0.03310 0.04479 0.05143 0.05242 Eigenvalues --- 0.05496 0.05811 0.06457 0.06636 0.06870 Eigenvalues --- 0.08047 0.08100 0.09231 0.10018 0.12069 Eigenvalues --- 0.13071 0.15204 0.15848 0.15910 0.15957 Eigenvalues --- 0.15998 0.16000 0.16007 0.16020 0.16096 Eigenvalues --- 0.16550 0.17623 0.18633 0.20504 0.20686 Eigenvalues --- 0.22001 0.22515 0.22779 0.22921 0.23747 Eigenvalues --- 0.23919 0.24129 0.24516 0.24640 0.24955 Eigenvalues --- 0.25008 0.25157 0.25547 0.25952 0.28004 Eigenvalues --- 0.29030 0.29919 0.30381 0.30942 0.32442 Eigenvalues --- 0.33298 0.33488 0.34390 0.34729 0.34992 Eigenvalues --- 0.35113 0.35150 0.35264 0.35362 0.35399 Eigenvalues --- 0.35432 0.35471 0.35589 0.35743 0.35833 Eigenvalues --- 0.35991 0.36031 0.36585 0.40255 0.41025 Eigenvalues --- 0.42018 0.42539 0.43736 0.45818 0.46379 Eigenvalues --- 0.46628 0.47798 0.48141 0.48842 0.50125 Eigenvalues --- 0.50509 0.51065 0.51373 0.52335 0.53501 Eigenvalues --- 0.54786 0.56295 0.56947 0.58049 0.60258 Eigenvalues --- 0.64355 0.68350 1.28485 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 36 35 34 33 32 31 30 29 28 27 RFO step: Lambda=-1.25081950D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.54112 0.45888 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001373 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29304 0.00000 0.00000 0.00000 0.00000 3.29304 R2 3.24018 -0.00000 0.00000 -0.00000 -0.00000 3.24018 R3 2.53678 -0.00000 0.00000 -0.00000 -0.00000 2.53678 R4 2.55221 -0.00000 -0.00000 0.00000 -0.00000 2.55221 R5 1.84800 -0.00000 0.00000 -0.00000 -0.00000 1.84800 R6 2.60080 0.00000 0.00000 -0.00000 -0.00000 2.60080 R7 2.55997 0.00000 -0.00000 0.00000 0.00000 2.55997 R8 2.49910 -0.00000 0.00000 0.00000 0.00000 2.49910 R9 2.55995 -0.00000 -0.00000 0.00000 -0.00000 2.55995 R10 2.49648 0.00000 0.00000 -0.00000 -0.00000 2.49648 R11 2.53354 -0.00000 -0.00000 0.00000 -0.00000 2.53354 R12 2.74557 -0.00000 0.00000 -0.00000 -0.00000 2.74557 R13 2.45942 0.00000 -0.00000 0.00000 0.00000 2.45942 R14 2.60205 0.00000 -0.00000 0.00000 0.00000 2.60205 R15 2.19169 0.00000 -0.00000 0.00000 0.00000 2.19169 R16 2.04129 0.00000 0.00000 -0.00000 -0.00000 2.04129 R17 2.04008 -0.00000 0.00000 0.00000 0.00000 2.04008 R18 2.86815 0.00000 -0.00000 0.00000 0.00000 2.86815 R19 2.05300 0.00000 0.00000 -0.00000 0.00000 2.05300 R20 2.06547 -0.00000 0.00000 -0.00000 0.00000 2.06547 R21 2.96815 0.00000 -0.00000 0.00000 -0.00000 2.96815 R22 2.77704 0.00000 0.00000 -0.00000 0.00000 2.77704 R23 2.79643 0.00000 0.00000 -0.00000 0.00000 2.79643 R24 2.77796 0.00000 0.00000 -0.00000 0.00000 2.77796 R25 2.99340 -0.00000 -0.00000 0.00000 -0.00000 2.99340 R26 2.54433 0.00000 -0.00000 0.00000 0.00000 2.54433 R27 2.04475 0.00000 0.00000 -0.00000 0.00000 2.04475 R28 2.73856 0.00000 0.00000 0.00000 0.00000 2.73856 R29 2.55135 -0.00000 -0.00000 0.00000 -0.00000 2.55135 R30 2.05689 0.00000 -0.00000 0.00000 0.00000 2.05689 R31 2.52421 -0.00000 -0.00000 0.00000 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3.08813 D55 -2.51432 0.00000 0.00000 -0.00000 0.00000 -2.51432 D56 0.51490 0.00000 0.00000 -0.00000 0.00000 0.51490 D57 1.21946 0.00000 0.00000 0.00000 0.00000 1.21946 D58 -2.03450 0.00000 0.00000 -0.00000 0.00000 -2.03450 D59 -0.22433 0.00000 0.00000 0.00000 0.00000 -0.22433 D60 -2.56577 0.00000 0.00000 0.00000 0.00000 -2.56577 D61 2.28271 0.00000 0.00000 0.00000 0.00000 2.28271 D62 -0.05874 0.00000 0.00000 0.00000 0.00000 -0.05874 D63 3.13203 0.00000 0.00000 0.00000 0.00000 3.13203 D64 -0.20393 0.00000 0.00000 0.00000 0.00000 -0.20393 D65 -0.02665 0.00000 -0.00000 -0.00000 -0.00000 -0.02665 D66 2.92057 -0.00000 -0.00000 0.00000 -0.00000 2.92057 D67 -2.83768 -0.00000 0.00000 -0.00000 -0.00000 -2.83768 D68 0.48450 -0.00000 0.00000 -0.00000 0.00000 0.48450 D69 0.49456 0.00000 0.00000 -0.00000 -0.00000 0.49456 D70 -2.46644 0.00000 0.00000 -0.00000 0.00000 -2.46644 D71 -0.25982 -0.00000 -0.00000 0.00000 -0.00000 -0.25982 D72 2.68904 -0.00000 -0.00000 0.00000 -0.00000 2.68904 D73 2.77081 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0.00885 D92 -3.12023 0.00000 0.00000 0.00000 0.00000 -3.12023 D93 3.13425 -0.00000 -0.00000 0.00000 -0.00000 3.13425 D94 -0.00632 -0.00000 -0.00000 0.00000 -0.00000 -0.00632 D95 -0.00689 -0.00000 -0.00000 -0.00000 -0.00000 -0.00689 D96 3.13573 0.00000 0.00000 -0.00000 -0.00000 3.13573 D97 -0.00478 0.00000 0.00000 0.00000 0.00000 -0.00478 D98 -3.14010 0.00000 0.00000 0.00000 0.00000 -3.14010 D99 3.12451 0.00000 -0.00000 -0.00000 -0.00000 3.12451 D100 -0.01082 -0.00000 -0.00000 -0.00000 -0.00000 -0.01082 D101 -0.00135 -0.00000 -0.00000 0.00000 -0.00000 -0.00135 D102 -3.13954 -0.00000 -0.00000 0.00000 -0.00000 -3.13954 D103 3.13399 -0.00000 -0.00000 -0.00000 -0.00000 3.13399 D104 -0.00420 -0.00000 -0.00000 -0.00000 -0.00000 -0.00420 D105 0.00328 -0.00000 0.00000 -0.00000 -0.00000 0.00328 D106 -3.14003 -0.00000 -0.00000 0.00000 -0.00000 -3.14003 D107 3.14146 0.00000 0.00000 -0.00000 -0.00000 3.14146 D108 -0.00185 -0.00000 0.00000 -0.00000 -0.00000 -0.00185 D109 0.00090 0.00000 0.00000 0.00000 0.00000 0.00090 D110 3.14146 -0.00000 -0.00000 0.00000 0.00000 3.14146 D111 -3.13897 0.00000 0.00000 -0.00000 0.00000 -3.13897 D112 0.00159 -0.00000 0.00000 0.00000 0.00000 0.00159 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 0.000014 0.000004 NO Predicted change in Energy=-1.963658D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.698695 5.255587 7.297050 2 9 0 -1.098353 8.020912 3.889330 3 9 0 3.916407 9.708264 4.006324 4 8 0 3.114785 5.639107 4.848432 5 1 0 3.293404 5.419491 3.912384 6 7 0 5.245552 7.458530 0.932331 7 7 0 4.379129 6.034014 2.446587 8 7 0 4.970311 7.082077 3.068835 9 7 0 2.057565 7.509873 8.469820 10 7 0 -0.507793 9.397723 15.390431 11 6 0 4.568090 6.309419 1.168424 12 6 0 5.475835 7.918178 2.150778 13 6 0 4.955350 7.170343 4.518969 14 6 0 3.553398 6.928319 5.047688 15 6 0 2.441496 8.032680 4.942348 16 6 0 1.081362 7.560706 4.600136 17 6 0 0.136006 8.437708 4.212892 18 6 0 0.376399 9.857424 4.376449 19 6 0 1.664982 10.258644 4.339143 20 6 0 2.680478 9.398546 4.454200 21 6 0 3.101111 7.551013 6.299586 22 6 0 2.320496 6.882244 7.360421 23 6 0 1.044267 5.475791 8.866507 24 6 0 1.333899 6.725473 9.339877 25 6 0 0.939470 7.282814 10.648338 26 6 0 0.403410 6.470791 11.655541 27 6 0 0.027336 7.009770 12.875246 28 6 0 0.189707 8.380500 13.107012 29 6 0 0.730815 9.201258 12.111621 30 6 0 1.101347 8.651356 10.894466 31 6 0 -0.196038 8.943304 14.369927 32 1 0 4.204355 5.657455 0.387734 33 1 0 5.989687 8.831449 2.410291 34 1 0 0.851256 6.506426 4.679782 35 1 0 -0.454201 10.488487 4.687257 36 1 0 3.741260 8.326361 6.707728 37 1 0 0.481695 4.685446 9.341304 38 1 0 0.286204 5.404475 11.497243 39 1 0 -0.385515 6.374027 13.650077 40 1 0 0.857169 10.262473 12.293482 41 1 0 1.520931 9.280579 10.118801 42 1 0 5.341399 8.145023 4.803974 43 1 0 5.601840 6.391938 4.932234 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.204138 0.000000 3 F 5.964349 5.292322 0.000000 4 O 2.854493 4.933903 4.231995 0.000000 5 H 3.745121 5.104455 4.334805 0.977917 0.000000 6 N 7.612017 7.021770 4.034522 4.815217 4.104787 7 N 5.596219 6.002673 4.018334 2.742878 1.924837 8 N 5.649543 6.195427 2.981017 2.948238 2.507545 9 N 2.566316 5.585863 5.311404 4.210930 5.164031 10 N 9.355677 11.598263 12.217523 11.763674 12.728747 11 C 6.848653 6.514684 4.475546 4.012963 3.153746 12 C 6.916668 6.800960 3.013184 4.248065 3.756288 13 C 4.689332 6.145505 2.789847 2.416798 2.489075 14 C 3.361188 4.916741 2.990703 1.376282 1.906063 15 C 3.715995 3.693172 2.420555 2.488238 2.935188 16 C 3.601113 2.338417 3.605842 2.808736 3.154510 17 C 4.698928 1.342406 3.993547 4.136327 4.378254 18 C 5.608500 2.405194 3.562429 5.051309 5.330997 19 C 5.812136 3.584104 2.341496 4.868411 5.123601 20 C 5.119551 4.061591 1.350569 3.804921 4.062281 21 C 2.868917 4.864734 3.252305 2.400296 3.206103 22 C 1.742603 5.003356 4.667256 2.913137 3.869774 23 C 1.714631 5.986714 7.055805 4.523123 5.441059 24 C 2.542987 6.107576 6.634243 4.952254 5.916328 25 C 3.989636 7.098007 7.672112 6.408797 7.374690 26 C 4.706477 8.060534 9.018476 7.374279 8.331494 27 C 6.081682 9.112424 10.053084 8.708662 9.671043 28 C 6.767405 9.314186 9.923394 9.180166 10.146018 29 C 6.299619 8.505595 8.723582 8.433632 9.385953 30 C 4.982918 7.369402 7.515858 7.048553 7.999971 31 C 8.198467 10.559731 11.175940 10.608400 11.573836 32 H 7.360604 6.779810 5.439317 4.591877 3.648235 33 H 7.421578 7.285935 2.759460 4.939701 4.600836 34 H 3.022060 2.592191 4.483354 2.429866 2.781082 35 H 6.231309 2.672180 4.491618 6.023298 6.351354 36 H 3.734839 5.608790 3.039394 3.327279 4.057637 37 H 2.446451 6.583761 8.092463 5.294198 6.157735 38 H 4.433838 8.163522 9.370957 7.229288 8.159263 39 H 6.779070 9.924342 11.073646 9.500587 10.453146 40 H 7.123300 8.915068 8.851162 9.049923 9.981609 41 H 4.918784 6.874135 6.579027 6.601324 7.521255 42 H 5.275752 6.505566 2.260657 3.352522 3.523881 43 H 4.702998 6.973793 3.833537 2.599850 2.704556 6 7 8 9 10 6 N 0.000000 7 N 2.252311 0.000000 8 N 2.186807 1.354668 0.000000 9 N 8.184109 6.621718 6.151238 0.000000 10 N 15.681139 14.238668 13.681870 7.618393 0.000000 11 C 1.354677 1.321081 2.090537 7.813719 15.413231 12 C 1.322467 2.200077 1.340690 7.195942 14.604153 13 C 3.609881 2.432702 1.452894 4.911381 12.369149 14 C 4.481146 2.871818 2.438676 3.779776 11.382600 15 C 4.926725 3.738704 3.287644 3.586612 10.941851 16 C 5.550109 4.224196 4.206886 3.991241 11.060313 17 C 6.150474 5.186682 5.149477 4.761796 11.237148 18 C 6.428475 5.862140 5.524169 5.009291 11.058975 19 C 5.680448 5.366177 4.757044 4.977183 11.295712 20 C 4.769363 4.270363 3.539576 4.481106 11.391499 21 C 5.780537 4.333615 3.761856 2.408443 9.953793 22 C 7.085788 5.394740 5.047688 1.301468 8.877383 23 C 9.194194 7.255914 7.183799 2.306864 7.768657 24 C 9.301894 7.567628 7.257867 1.376944 6.866000 25 C 10.628923 8.981062 8.587015 2.459193 5.390256 26 C 11.807168 10.040018 9.744834 3.736943 4.831834 27 C 13.040873 11.342272 10.981982 4.876444 3.509251 28 C 13.214933 11.691959 11.193974 5.074488 2.595237 29 C 12.181809 10.805300 10.209615 4.228920 3.510462 30 C 10.855478 9.431914 8.869725 2.845390 4.833229 31 C 14.573416 13.098174 12.564634 6.476475 1.159791 32 H 2.150476 2.100290 3.131220 8.565061 16.164000 33 H 2.150119 3.228136 2.129111 7.343435 14.526595 34 H 5.853181 4.201931 4.460173 4.102009 11.176969 35 H 7.467750 6.944351 6.606682 5.430367 10.758744 36 H 6.030857 4.880477 4.037369 2.570301 9.725822 37 H 10.054609 8.034037 8.076842 3.349663 7.731532 38 H 11.850386 9.953026 9.787404 4.090931 5.633239 39 H 13.950847 12.179312 11.880610 5.838994 3.490920 40 H 12.497830 11.280311 10.589002 4.861908 3.493138 41 H 10.078884 8.807517 8.150684 2.478410 5.649737 42 H 3.933202 3.307506 2.068397 4.962400 12.159580 43 H 4.154971 2.793130 2.085036 5.130904 12.479433 11 12 13 14 15 11 C 0.000000 12 C 2.092157 0.000000 13 C 3.480992 2.537418 0.000000 14 C 4.057256 3.614924 1.517758 0.000000 15 C 4.662031 4.124704 2.691159 1.570679 0.000000 16 C 5.049716 5.043662 3.894451 2.590593 1.479808 17 C 5.782886 5.747695 4.992592 3.828016 2.451824 18 C 6.360034 5.892243 5.311074 4.373047 2.813283 19 C 5.837625 4.978888 4.516244 3.893483 2.433464 20 C 4.888978 3.912960 3.184984 2.686305 1.470031 21 C 5.479270 4.794448 2.598790 1.469544 1.584041 22 C 6.612157 6.178163 3.885782 2.621241 2.680526 23 C 8.507217 8.408630 6.088445 4.794680 4.887632 24 C 8.798053 8.382203 6.045989 4.836343 4.719515 25 C 10.197212 9.653539 7.328650 6.190764 5.947831 26 C 11.284956 10.870371 8.493539 7.334541 7.187507 27 C 12.576112 12.063397 9.702498 8.585477 8.354961 28 C 12.883690 12.173576 9.895974 8.853019 8.476630 29 C 11.951609 11.107651 8.922986 7.939293 7.462605 30 C 10.587675 9.804376 7.595637 6.570101 6.132411 31 C 14.279844 13.510316 11.257068 10.248053 9.831840 32 H 1.080203 3.136216 4.463175 4.873809 5.430827 33 H 3.150208 1.079563 2.876743 4.063653 4.431592 34 H 5.116962 5.456706 4.160558 2.759515 2.219743 35 H 7.420930 6.943021 6.348357 5.372667 3.805407 36 H 5.952780 4.892970 2.757002 2.178427 2.211831 37 H 9.280726 9.332505 7.031587 5.735937 5.864777 38 H 11.217752 10.982139 8.579950 7.388736 7.383725 39 H 13.428851 12.998989 10.608304 9.477520 9.304175 40 H 12.375964 11.388689 9.316620 8.419487 7.843548 41 H 9.910712 8.999266 6.899743 5.948129 5.403736 42 H 4.145439 2.666268 1.086398 2.176399 2.905375 43 H 3.904063 3.175183 1.093001 2.120648 3.560885 16 17 18 19 20 16 C 0.000000 17 C 1.346399 0.000000 18 C 2.412866 1.449183 0.000000 19 C 2.772652 2.381074 1.350117 0.000000 20 C 2.440518 2.730527 2.350616 1.335754 0.000000 21 C 2.639622 3.732608 4.054878 3.638277 2.644950 22 C 3.100795 4.135021 4.640614 4.577979 3.861021 23 C 4.748701 5.590529 6.309150 6.614982 6.126471 24 C 4.819391 5.536485 5.946557 6.131904 5.729611 25 C 6.056244 6.587435 6.803106 7.013406 6.773092 26 C 7.171211 7.702811 8.028399 8.334811 8.100377 27 C 8.360140 8.779931 8.969978 9.279122 9.146553 28 C 8.592673 8.894465 8.856572 9.087319 9.061540 29 C 7.696538 7.957809 7.771039 7.899503 7.904190 30 C 6.388153 6.754329 6.668185 6.772984 6.673004 31 C 9.949480 10.175030 10.051513 10.286406 10.334566 32 H 5.578511 6.238038 6.942827 6.575180 5.731850 33 H 5.522850 6.137588 6.035512 4.945749 3.930652 34 H 1.082034 2.111733 3.398041 3.854520 3.429475 35 H 3.307181 2.186106 1.088457 2.159849 3.326936 36 H 3.478969 4.385710 4.370503 3.695245 2.711684 37 H 5.577221 6.363928 7.170093 7.581709 7.136648 38 H 7.269917 7.892074 8.398964 8.757990 8.443318 39 H 9.244531 9.674256 9.935529 10.295061 10.154418 40 H 8.157044 8.315394 7.941952 7.995254 8.094762 41 H 5.797141 6.124395 5.883648 5.863600 5.783267 42 H 4.304752 5.247015 5.269376 4.266088 2.962121 43 H 4.680921 5.880303 6.294737 5.549956 4.219308 21 22 23 24 25 21 C 0.000000 22 C 1.477153 0.000000 23 C 3.889246 2.423874 0.000000 24 C 3.612191 2.217250 1.367359 0.000000 25 C 4.863771 3.588606 2.539929 1.475897 0.000000 26 C 6.093499 4.721502 3.029759 2.508580 1.400429 27 C 7.278760 5.973955 4.411035 3.779783 2.421913 28 C 7.450192 6.309385 5.210517 4.270783 2.795020 29 C 6.490098 5.520763 4.950568 3.765075 2.421810 30 C 5.130569 4.135887 3.768301 2.485931 1.399889 31 C 8.828368 7.727490 6.621906 5.706215 4.230465 32 H 6.304975 7.325803 9.050345 9.461557 10.889503 33 H 5.010988 6.462673 8.797747 8.609917 9.786132 34 H 2.962562 3.079892 4.316032 4.690140 6.019487 35 H 4.885550 5.277285 6.696167 6.245354 6.910365 36 H 1.085143 2.128392 4.478822 3.909787 4.946455 37 H 4.932024 3.482960 1.080076 2.210874 2.943504 38 H 6.288638 4.841017 2.738708 2.738052 2.162304 39 H 8.220194 6.865898 5.072835 4.653786 3.404691 40 H 6.950833 6.156490 5.889948 4.632647 3.404650 41 H 4.480488 3.741654 4.033840 2.677736 2.146991 42 H 2.758368 4.154020 6.488013 6.216880 7.367291 43 H 3.076808 4.111411 6.090098 6.144418 7.430019 26 27 28 29 30 26 C 0.000000 27 C 1.385499 0.000000 28 C 2.408199 1.399635 0.000000 29 C 2.787589 2.425000 1.399015 0.000000 30 C 2.412719 2.787793 2.408279 1.386057 0.000000 31 C 3.720289 2.454083 1.435446 2.454699 3.721193 32 H 11.919404 13.236850 13.612950 12.730812 11.357092 33 H 11.056847 12.181274 12.176328 11.041209 9.793341 34 H 6.990212 8.252141 8.658406 7.906255 6.579177 35 H 8.089151 8.909349 8.703476 7.627739 6.657644 36 H 6.250219 7.318806 7.318968 6.247422 4.960195 37 H 2.923916 4.254136 5.283866 5.303704 4.304036 38 H 1.084356 2.131403 3.384877 3.871783 3.401476 39 H 2.147077 1.083965 2.156788 3.406799 3.871741 40 H 3.871655 3.406926 2.156191 1.084074 2.147689 41 H 3.391951 3.871096 3.392890 2.145205 1.083341 42 H 8.609923 9.730031 9.774242 8.704874 7.438314 43 H 8.498985 9.723592 10.003626 9.119362 7.804333 31 32 33 34 35 31 C 0.000000 32 H 15.022051 0.000000 33 H 13.465089 4.165620 0.000000 34 H 10.046598 5.512323 6.079457 0.000000 35 H 9.808585 7.970377 7.032357 4.190594 0.000000 36 H 8.636680 6.876034 4.876321 3.972009 5.134100 37 H 6.623876 9.745226 9.775800 5.018200 7.497422 38 H 4.583469 11.782916 11.262619 6.929023 8.530609 39 H 2.674934 14.052407 13.153514 9.056121 9.862334 40 H 2.676019 13.196844 11.228002 8.489779 7.721751 41 H 4.597153 10.724806 8.921470 6.142257 5.904394 42 H 11.081874 5.194616 2.573165 4.781403 6.252554 43 H 11.366394 4.810916 3.530133 4.758665 7.315555 36 37 38 39 40 36 H 0.000000 37 H 5.551283 0.000000 38 H 6.588952 2.281073 0.000000 39 H 8.308916 4.708385 2.454778 0.000000 40 H 6.577777 6.321358 4.955820 4.301701 0.000000 41 H 4.180408 4.774910 4.295211 4.955047 2.476678 42 H 2.493513 7.494849 8.824141 10.685856 8.982463 43 H 3.218094 6.969067 8.504729 10.575894 9.575015 41 42 43 41 H 0.000000 42 H 6.643256 0.000000 43 H 7.204064 1.776959 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3249932 0.0642614 0.0618947 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.0095536894 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2862.9754325868 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ 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-94797.chk" B after Tr= 0.000001 0.000002 -0.000001 Rot= 1.000000 -0.000000 0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36561243. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 1110. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2116 371. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 1110. Iteration 1 A^-1*A deviation from orthogonality is 2.45D-15 for 2504 2431. Error on total polarization charges = 0.00838 SCF Done: E(RwB97XD) = -1754.31092692 A.U. after 3 cycles NFock= 3 Conv=0.85D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001559 -0.000000210 0.000000078 2 9 -0.000000216 -0.000002457 -0.000000215 3 9 -0.000001414 0.000001085 0.000000048 4 8 0.000001437 0.000000537 0.000000167 5 1 0.000001652 0.000000621 0.000000161 6 7 0.000000330 0.000001829 0.000000164 7 7 0.000001327 0.000001258 0.000000174 8 7 0.000000510 0.000001730 0.000000110 9 7 0.000000133 -0.000000029 0.000000012 10 7 -0.000001564 -0.000001435 -0.000000226 11 6 0.000001205 0.000001337 0.000000178 12 6 -0.000000098 0.000002143 0.000000111 13 6 0.000000369 0.000001794 0.000000148 14 6 0.000000604 0.000001007 0.000000139 15 6 -0.000000370 0.000000064 0.000000001 16 6 0.000000168 -0.000000865 -0.000000028 17 6 -0.000000361 -0.000001564 -0.000000110 18 6 -0.000001551 -0.000001443 -0.000000217 19 6 -0.000001696 -0.000000437 -0.000000180 20 6 -0.000001073 0.000000120 -0.000000093 21 6 -0.000000006 0.000000610 0.000000059 22 6 0.000000509 0.000000137 -0.000000006 23 6 0.000001330 -0.000000698 0.000000070 24 6 0.000000474 -0.000000449 0.000000033 25 6 0.000000031 -0.000000657 -0.000000042 26 6 0.000000522 -0.000000983 -0.000000024 27 6 0.000000091 -0.000001261 -0.000000112 28 6 -0.000000783 -0.000001047 -0.000000143 29 6 -0.000001219 -0.000000698 -0.000000203 30 6 -0.000000880 -0.000000501 -0.000000106 31 6 -0.000001334 -0.000001167 -0.000000033 32 1 0.000001644 0.000001056 0.000000196 33 1 -0.000000699 0.000002430 0.000000088 34 1 0.000000853 -0.000001002 0.000000002 35 1 -0.000001939 -0.000001926 -0.000000305 36 1 -0.000000534 0.000001071 0.000000004 37 1 0.000001901 -0.000001036 0.000000094 38 1 0.000001271 -0.000001047 0.000000007 39 1 0.000000510 -0.000001409 -0.000000051 40 1 -0.000002025 -0.000000616 -0.000000169 41 1 -0.000001274 -0.000000288 -0.000000091 42 1 -0.000000296 0.000002096 0.000000099 43 1 0.000000903 0.000002302 0.000000211 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002457 RMS 0.000000961 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000422 RMS 0.000000105 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 37 DE= 2.18D-11 DEPred=-1.96D-11 R=-1.11D+00 Trust test=-1.11D+00 RLast= 3.46D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 -1 -1 0 -1 -1 0 -1 -1 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 1 1 1 1 1 1 1 1 -1 1 0 Eigenvalues --- 0.00120 0.00184 0.00385 0.00917 0.01126 Eigenvalues --- 0.01255 0.01532 0.01549 0.01657 0.01803 Eigenvalues --- 0.01855 0.01911 0.01957 0.02048 0.02101 Eigenvalues --- 0.02105 0.02152 0.02160 0.02172 0.02193 Eigenvalues --- 0.02212 0.02213 0.02225 0.02240 0.02384 Eigenvalues --- 0.02449 0.02496 0.02526 0.02586 0.02600 Eigenvalues --- 0.02910 0.03319 0.04894 0.05190 0.05229 Eigenvalues --- 0.05590 0.05893 0.06583 0.06824 0.06969 Eigenvalues --- 0.08104 0.08120 0.09228 0.10121 0.12142 Eigenvalues --- 0.12939 0.15334 0.15849 0.15917 0.15959 Eigenvalues --- 0.15999 0.16000 0.16007 0.16021 0.16097 Eigenvalues --- 0.16597 0.17752 0.18669 0.20423 0.20705 Eigenvalues --- 0.21993 0.22686 0.22811 0.22925 0.23761 Eigenvalues --- 0.23924 0.24132 0.24580 0.24640 0.24946 Eigenvalues --- 0.24992 0.25148 0.25335 0.25957 0.28064 Eigenvalues --- 0.29139 0.30062 0.30548 0.31007 0.32524 Eigenvalues --- 0.33245 0.33527 0.34399 0.34781 0.34985 Eigenvalues --- 0.35130 0.35159 0.35269 0.35362 0.35398 Eigenvalues --- 0.35432 0.35464 0.35589 0.35732 0.35795 Eigenvalues --- 0.35983 0.36038 0.36503 0.40194 0.41207 Eigenvalues --- 0.42003 0.42538 0.43861 0.45821 0.46476 Eigenvalues --- 0.46665 0.47879 0.48195 0.48931 0.50172 Eigenvalues --- 0.50450 0.51125 0.51645 0.52343 0.53561 Eigenvalues --- 0.54832 0.56287 0.56917 0.58089 0.60316 Eigenvalues --- 0.64379 0.68367 1.28419 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 37 36 35 34 33 32 31 30 29 28 RFO step: Lambda=-3.34978333D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.35397 0.64603 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000923 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29304 -0.00000 -0.00000 0.00000 -0.00000 3.29304 R2 3.24018 0.00000 0.00000 0.00000 0.00000 3.24018 R3 2.53678 0.00000 0.00000 -0.00000 -0.00000 2.53678 R4 2.55221 -0.00000 0.00000 -0.00000 -0.00000 2.55221 R5 1.84800 0.00000 0.00000 -0.00000 -0.00000 1.84800 R6 2.60080 0.00000 0.00000 0.00000 0.00000 2.60080 R7 2.55997 0.00000 -0.00000 0.00000 -0.00000 2.55997 R8 2.49910 -0.00000 -0.00000 -0.00000 -0.00000 2.49910 R9 2.55995 -0.00000 0.00000 -0.00000 -0.00000 2.55995 R10 2.49648 -0.00000 0.00000 0.00000 0.00000 2.49648 R11 2.53354 0.00000 0.00000 -0.00000 -0.00000 2.53354 R12 2.74557 0.00000 0.00000 0.00000 0.00000 2.74557 R13 2.45942 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-0.00000 2.52421 R32 2.79142 -0.00000 -0.00000 0.00000 -0.00000 2.79142 R33 2.05062 -0.00000 -0.00000 -0.00000 -0.00000 2.05062 R34 2.58393 0.00000 0.00000 -0.00000 -0.00000 2.58393 R35 2.04105 0.00000 0.00000 -0.00000 -0.00000 2.04105 R36 2.78904 -0.00000 0.00000 0.00000 0.00000 2.78904 R37 2.64643 0.00000 0.00000 0.00000 0.00000 2.64643 R38 2.64541 0.00000 -0.00000 0.00000 0.00000 2.64541 R39 2.61821 0.00000 -0.00000 -0.00000 -0.00000 2.61821 R40 2.04914 -0.00000 -0.00000 0.00000 -0.00000 2.04914 R41 2.64493 0.00000 0.00000 -0.00000 0.00000 2.64493 R42 2.04840 0.00000 0.00000 -0.00000 -0.00000 2.04840 R43 2.64376 0.00000 0.00000 -0.00000 0.00000 2.64376 R44 2.71260 0.00000 0.00000 -0.00000 -0.00000 2.71260 R45 2.61927 -0.00000 0.00000 -0.00000 -0.00000 2.61927 R46 2.04860 0.00000 0.00000 -0.00000 0.00000 2.04860 R47 2.04722 -0.00000 -0.00000 0.00000 -0.00000 2.04722 A1 1.55382 0.00000 0.00000 0.00000 0.00000 1.55382 A2 1.86579 -0.00000 0.00000 -0.00000 -0.00000 1.86579 A3 1.79398 0.00000 0.00000 -0.00000 0.00000 1.79398 A4 1.79334 -0.00000 -0.00000 -0.00000 -0.00000 1.79334 A5 1.90975 0.00000 0.00000 0.00000 0.00000 1.90975 A6 2.09552 0.00000 -0.00000 0.00000 0.00000 2.09552 A7 2.27767 -0.00000 0.00000 -0.00000 -0.00000 2.27767 A8 1.94989 0.00000 0.00000 -0.00000 0.00000 1.94989 A9 2.00092 0.00000 -0.00000 -0.00000 -0.00000 2.00092 A10 2.15845 0.00000 0.00000 0.00000 0.00000 2.15845 A11 2.12382 -0.00000 -0.00000 -0.00000 -0.00000 2.12382 A12 1.92676 -0.00000 -0.00000 -0.00000 -0.00000 1.92676 A13 2.21229 0.00000 -0.00000 -0.00000 -0.00000 2.21229 A14 2.14413 0.00000 0.00000 0.00000 0.00000 2.14413 A15 1.92572 0.00000 -0.00000 0.00000 0.00000 1.92572 A16 1.88882 0.00000 0.00000 -0.00000 -0.00000 1.88882 A17 1.90501 -0.00000 -0.00000 0.00000 0.00000 1.90501 A18 1.96050 -0.00000 0.00000 -0.00000 0.00000 1.96050 A19 1.87661 0.00000 0.00000 -0.00000 -0.00000 1.87661 A20 1.90664 0.00000 0.00000 -0.00000 -0.00000 1.90664 A21 1.97503 0.00000 -0.00000 -0.00000 -0.00000 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0.00000 0.00000 -0.90393 D37 2.88488 -0.00000 0.00000 -0.00000 0.00000 2.88488 D38 1.57949 -0.00000 0.00000 -0.00000 0.00000 1.57949 D39 -0.03445 -0.00000 -0.00000 0.00000 -0.00000 -0.03445 D40 -2.58444 0.00000 -0.00000 0.00000 -0.00000 -2.58444 D41 2.44869 0.00000 -0.00000 0.00000 -0.00000 2.44869 D42 -0.10130 0.00000 -0.00000 0.00000 -0.00000 -0.10130 D43 0.07857 -0.00000 0.00000 -0.00000 0.00000 0.07857 D44 2.67211 -0.00000 0.00000 -0.00000 0.00000 2.67211 D45 -2.39381 -0.00000 0.00000 0.00000 0.00000 -2.39381 D46 0.19973 -0.00000 0.00000 0.00000 0.00000 0.19973 D47 -2.89634 0.00000 0.00000 -0.00000 -0.00000 -2.89634 D48 0.26215 0.00000 0.00000 -0.00000 -0.00000 0.26215 D49 -0.27480 0.00000 0.00000 -0.00000 -0.00000 -0.27480 D50 2.88369 -0.00000 -0.00000 -0.00000 -0.00000 2.88369 D51 2.28130 0.00000 0.00000 -0.00000 -0.00000 2.28130 D52 -0.84340 0.00000 0.00000 -0.00000 -0.00000 -0.84340 D53 0.05890 -0.00000 -0.00000 0.00000 0.00000 0.05891 D54 3.08813 -0.00000 -0.00000 0.00000 0.00000 3.08813 D55 -2.51432 -0.00000 -0.00000 0.00000 0.00000 -2.51432 D56 0.51490 -0.00000 -0.00000 0.00000 0.00000 0.51491 D57 1.21946 -0.00000 -0.00000 0.00000 0.00000 1.21946 D58 -2.03450 -0.00000 -0.00000 0.00000 0.00000 -2.03450 D59 -0.22433 -0.00000 -0.00000 0.00000 0.00000 -0.22433 D60 -2.56577 -0.00000 -0.00000 0.00000 -0.00000 -2.56577 D61 2.28271 -0.00000 -0.00000 0.00000 -0.00000 2.28271 D62 -0.05874 -0.00000 -0.00000 -0.00000 -0.00000 -0.05874 D63 3.13203 -0.00000 -0.00000 0.00000 0.00000 3.13203 D64 -0.20393 -0.00000 -0.00000 0.00000 0.00000 -0.20393 D65 -0.02665 -0.00000 0.00000 -0.00000 0.00000 -0.02665 D66 2.92057 0.00000 0.00000 0.00000 0.00000 2.92057 D67 -2.83768 0.00000 0.00000 0.00000 0.00000 -2.83768 D68 0.48450 0.00000 -0.00000 0.00000 0.00000 0.48450 D69 0.49456 -0.00000 0.00000 0.00000 0.00000 0.49456 D70 -2.46644 -0.00000 -0.00000 0.00000 0.00000 -2.46644 D71 -0.25982 0.00000 0.00000 -0.00000 -0.00000 -0.25982 D72 2.68904 0.00000 0.00000 -0.00000 -0.00000 2.68904 D73 2.77081 -0.00000 0.00000 -0.00000 -0.00000 2.77081 D74 -0.25483 -0.00000 -0.00000 -0.00000 -0.00000 -0.25483 D75 -0.06909 -0.00000 -0.00001 -0.00000 -0.00001 -0.06910 D76 3.05657 -0.00000 -0.00001 -0.00000 -0.00001 3.05656 D77 1.26328 -0.00000 -0.00001 -0.00000 -0.00001 1.26327 D78 -1.89424 -0.00000 -0.00001 -0.00000 -0.00001 -1.89425 D79 -2.68462 -0.00000 -0.00001 -0.00000 -0.00001 -2.68463 D80 0.44105 -0.00000 -0.00001 -0.00000 -0.00001 0.44104 D81 0.00825 0.00000 0.00000 -0.00000 0.00000 0.00825 D82 3.13969 0.00000 0.00000 0.00000 0.00000 3.13969 D83 -3.12139 -0.00000 -0.00000 -0.00000 -0.00000 -3.12139 D84 0.01005 0.00000 -0.00000 0.00000 -0.00000 0.01005 D85 -2.95310 -0.00000 -0.00001 -0.00000 -0.00001 -2.95311 D86 0.18896 -0.00000 -0.00001 -0.00000 -0.00001 0.18895 D87 0.19907 -0.00000 -0.00001 -0.00000 -0.00001 0.19906 D88 -2.94205 -0.00000 -0.00001 -0.00000 -0.00001 -2.94206 D89 -3.13228 -0.00000 -0.00000 -0.00000 -0.00000 -3.13228 D90 0.02182 -0.00000 -0.00000 -0.00000 -0.00000 0.02182 D91 0.00885 0.00000 -0.00000 -0.00000 -0.00000 0.00885 D92 -3.12023 -0.00000 -0.00000 -0.00000 -0.00000 -3.12023 D93 3.13425 0.00000 0.00000 0.00000 0.00000 3.13425 D94 -0.00632 0.00000 0.00000 0.00000 0.00000 -0.00632 D95 -0.00689 0.00000 0.00000 0.00000 0.00000 -0.00689 D96 3.13573 -0.00000 0.00000 0.00000 0.00000 3.13573 D97 -0.00478 -0.00000 -0.00000 -0.00000 -0.00000 -0.00478 D98 -3.14010 -0.00000 -0.00000 -0.00000 -0.00000 -3.14010 D99 3.12451 -0.00000 0.00000 -0.00000 0.00000 3.12451 D100 -0.01082 0.00000 0.00000 0.00000 0.00000 -0.01082 D101 -0.00135 0.00000 0.00000 0.00000 0.00000 -0.00135 D102 -3.13954 0.00000 0.00000 0.00000 0.00000 -3.13954 D103 3.13399 0.00000 0.00000 0.00000 0.00000 3.13399 D104 -0.00420 0.00000 0.00000 0.00000 0.00000 -0.00420 D105 0.00328 0.00000 0.00000 0.00000 0.00000 0.00328 D106 -3.14003 0.00000 0.00000 -0.00000 -0.00000 -3.14003 D107 3.14146 -0.00000 0.00000 -0.00000 0.00000 3.14146 D108 -0.00185 0.00000 0.00000 -0.00000 0.00000 -0.00185 D109 0.00090 -0.00000 -0.00000 -0.00000 -0.00000 0.00090 D110 3.14146 0.00000 -0.00000 -0.00000 -0.00000 3.14146 D111 -3.13897 -0.00000 -0.00000 -0.00000 -0.00000 -3.13897 D112 0.00159 0.00000 -0.00000 0.00000 0.00000 0.00159 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=-2.037034D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.698684 5.255592 7.297047 2 9 0 -1.098355 8.020901 3.889317 3 9 0 3.916400 9.708265 4.006320 4 8 0 3.114787 5.639108 4.848435 5 1 0 3.293408 5.419491 3.912387 6 7 0 5.245562 7.458529 0.932335 7 7 0 4.379133 6.034016 2.446590 8 7 0 4.970314 7.082079 3.068839 9 7 0 2.057562 7.509875 8.469820 10 7 0 -0.507778 9.397719 15.390440 11 6 0 4.568098 6.309419 1.168428 12 6 0 5.475841 7.918179 2.150782 13 6 0 4.955349 7.170348 4.518972 14 6 0 3.553396 6.928322 5.047689 15 6 0 2.441492 8.032679 4.942344 16 6 0 1.081360 7.560701 4.600129 17 6 0 0.136003 8.437701 4.212883 18 6 0 0.376392 9.857417 4.376440 19 6 0 1.664974 10.258640 4.339136 20 6 0 2.680472 9.398545 4.454194 21 6 0 3.101104 7.551017 6.299584 22 6 0 2.320490 6.882247 7.360419 23 6 0 1.044259 5.475795 8.866504 24 6 0 1.333895 6.725475 9.339877 25 6 0 0.939470 7.282815 10.648339 26 6 0 0.403401 6.470793 11.655539 27 6 0 0.027331 7.009771 12.875245 28 6 0 0.189715 8.380498 13.107017 29 6 0 0.730831 9.201256 12.111630 30 6 0 1.101359 8.651355 10.894473 31 6 0 -0.196026 8.943301 14.369934 32 1 0 4.204365 5.657455 0.387737 33 1 0 5.989694 8.831450 2.410295 34 1 0 0.851256 6.506421 4.679774 35 1 0 -0.454210 10.488478 4.687247 36 1 0 3.741250 8.326367 6.707727 37 1 0 0.481686 4.685450 9.341301 38 1 0 0.286185 5.404478 11.497237 39 1 0 -0.385526 6.374029 13.650074 40 1 0 0.857194 10.262469 12.293494 41 1 0 1.520949 9.280577 10.118810 42 1 0 5.341396 8.145028 4.803977 43 1 0 5.601839 6.391945 4.932241 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.204131 0.000000 3 F 5.964348 5.292321 0.000000 4 O 2.854494 4.933904 4.231995 0.000000 5 H 3.745121 5.104453 4.334804 0.977917 0.000000 6 N 7.612019 7.021772 4.034521 4.815219 4.104789 7 N 5.596220 6.002669 4.018330 2.742878 1.924838 8 N 5.649545 6.195427 2.981016 2.948238 2.507546 9 N 2.566316 5.585872 5.311406 4.210929 5.164031 10 N 9.355677 11.598286 12.217528 11.763673 12.728747 11 C 6.848654 6.514683 4.475544 4.012964 3.153747 12 C 6.916670 6.800964 3.013185 4.248067 3.756289 13 C 4.689334 6.145505 2.789848 2.416798 2.489075 14 C 3.361189 4.916741 2.990703 1.376282 1.906063 15 C 3.715992 3.693172 2.420555 2.488238 2.935187 16 C 3.601108 2.338417 3.605842 2.808736 3.154508 17 C 4.698921 1.342406 3.993546 4.136328 4.378253 18 C 5.608493 2.405194 3.562429 5.051309 5.330996 19 C 5.812130 3.584103 2.341496 4.868410 5.123600 20 C 5.119548 4.061591 1.350569 3.804921 4.062280 21 C 2.868917 4.864734 3.252305 2.400295 3.206103 22 C 1.742603 5.003357 4.667257 2.913137 3.869774 23 C 1.714631 5.986714 7.055806 4.523123 5.441059 24 C 2.542986 6.107583 6.634245 4.952254 5.916327 25 C 3.989636 7.098019 7.672115 6.408796 7.374690 26 C 4.706477 8.060540 9.018478 7.374279 8.331493 27 C 6.081682 9.112434 10.053087 8.708662 9.671043 28 C 6.767405 9.314205 9.923398 9.180166 10.146018 29 C 6.299619 8.505620 8.723586 8.433632 9.385953 30 C 4.982918 7.369424 7.515861 7.048553 7.999971 31 C 8.198467 10.559752 11.175944 10.608399 11.573836 32 H 7.360604 6.779806 5.439313 4.591878 3.648236 33 H 7.421581 7.285941 2.759465 4.939703 4.600837 34 H 3.022057 2.592191 4.483353 2.429866 2.781079 35 H 6.231301 2.672181 4.491618 6.023298 6.351352 36 H 3.734840 5.608790 3.039395 3.327279 4.057637 37 H 2.446451 6.583759 8.092463 5.294198 6.157735 38 H 4.433837 8.163520 9.370959 7.229288 8.159262 39 H 6.779070 9.924348 11.073649 9.500587 10.453145 40 H 7.123300 8.915099 8.851166 9.049923 9.981610 41 H 4.918784 6.874163 6.579031 6.601324 7.521256 42 H 5.275754 6.505567 2.260659 3.352522 3.523882 43 H 4.703002 6.973793 3.833538 2.599849 2.704556 6 7 8 9 10 6 N 0.000000 7 N 2.252311 0.000000 8 N 2.186807 1.354668 0.000000 9 N 8.184110 6.621717 6.151238 0.000000 10 N 15.681140 14.238666 13.681868 7.618392 0.000000 11 C 1.354677 1.321081 2.090537 7.813719 15.413232 12 C 1.322467 2.200077 1.340690 7.195942 14.604153 13 C 3.609881 2.432703 1.452894 4.911379 12.369145 14 C 4.481147 2.871817 2.438677 3.779776 11.382599 15 C 4.926726 3.738701 3.287644 3.586615 10.941857 16 C 5.550111 4.224192 4.206886 3.991248 11.060325 17 C 6.150477 5.186679 5.149477 4.761803 11.237165 18 C 6.428479 5.862137 5.524169 5.009296 11.058990 19 C 5.680451 5.366175 4.757044 4.977186 11.295722 20 C 4.769364 4.270360 3.539576 4.481109 11.391506 21 C 5.780538 4.333614 3.761856 2.408443 9.953793 22 C 7.085789 5.394740 5.047688 1.301468 8.877383 23 C 9.194195 7.255914 7.183800 2.306864 7.768657 24 C 9.301896 7.567627 7.257866 1.376944 6.866000 25 C 10.628925 8.981061 8.587015 2.459193 5.390256 26 C 11.807169 10.040018 9.744834 3.736943 4.831834 27 C 13.040875 11.342271 10.981981 4.876445 3.509251 28 C 13.214934 11.691958 11.193973 5.074488 2.595237 29 C 12.181811 10.805299 10.209612 4.228920 3.510462 30 C 10.855480 9.431913 8.869723 2.845389 4.833229 31 C 14.573418 13.098173 12.564632 6.476474 1.159791 32 H 2.150476 2.100290 3.131220 8.565062 16.164002 33 H 2.150119 3.228136 2.129111 7.343437 14.526594 34 H 5.853181 4.201926 4.460172 4.102017 11.176983 35 H 7.467754 6.944348 6.606683 5.430371 10.758762 36 H 6.030858 4.880476 4.037369 2.570299 9.725818 37 H 10.054610 8.034037 8.076843 3.349663 7.731533 38 H 11.850388 9.953026 9.787405 4.090932 5.633239 39 H 13.950849 12.179311 11.880610 5.838995 3.490920 40 H 12.497831 11.280309 10.588999 4.861907 3.493138 41 H 10.078885 8.807515 8.150681 2.478408 5.649737 42 H 3.933202 3.307506 2.068397 4.962398 12.159575 43 H 4.154970 2.793131 2.085036 5.130900 12.479424 11 12 13 14 15 11 C 0.000000 12 C 2.092157 0.000000 13 C 3.480992 2.537418 0.000000 14 C 4.057256 3.614925 1.517758 0.000000 15 C 4.662029 4.124706 2.691158 1.570679 0.000000 16 C 5.049715 5.043665 3.894451 2.590593 1.479809 17 C 5.782885 5.747698 4.992592 3.828016 2.451824 18 C 6.360034 5.892248 5.311074 4.373046 2.813283 19 C 5.837625 4.978891 4.516244 3.893482 2.433463 20 C 4.888976 3.912963 3.184984 2.686305 1.470031 21 C 5.479270 4.794449 2.598790 1.469544 1.584041 22 C 6.612158 6.178164 3.885782 2.621241 2.680526 23 C 8.507218 8.408632 6.088446 4.794680 4.887632 24 C 8.798054 8.382204 6.045987 4.836343 4.719517 25 C 10.197213 9.653540 7.328648 6.190764 5.947835 26 C 11.284957 10.870372 8.493539 7.334541 7.187509 27 C 12.576113 12.063398 9.702497 8.585477 8.354964 28 C 12.883691 12.173576 9.895971 8.853018 8.476636 29 C 11.951611 11.107650 8.922981 7.939292 7.462613 30 C 10.587676 9.804375 7.595632 6.570100 6.132418 31 C 14.279845 13.510316 11.257064 10.248052 9.831846 32 H 1.080203 3.136216 4.463175 4.873809 5.430824 33 H 3.150208 1.079563 2.876742 4.063654 4.431596 34 H 5.116959 5.456706 4.160557 2.759515 2.219743 35 H 7.420930 6.943025 6.348357 5.372666 3.805407 36 H 5.952779 4.892971 2.757002 2.178427 2.211832 37 H 9.280727 9.332507 7.031588 5.735938 5.864776 38 H 11.217753 10.982142 8.579951 7.388737 7.383725 39 H 13.428851 12.998990 10.608303 9.477520 9.304177 40 H 12.375965 11.388688 9.316613 8.419486 7.843556 41 H 9.910713 8.999266 6.899736 5.948128 5.403744 42 H 4.145439 2.666267 1.086398 2.176399 2.905376 43 H 3.904064 3.175182 1.093001 2.120648 3.560885 16 17 18 19 20 16 C 0.000000 17 C 1.346399 0.000000 18 C 2.412866 1.449184 0.000000 19 C 2.772651 2.381073 1.350116 0.000000 20 C 2.440518 2.730527 2.350616 1.335754 0.000000 21 C 2.639623 3.732608 4.054877 3.638276 2.644949 22 C 3.100797 4.135022 4.640613 4.577978 3.861021 23 C 4.748702 5.590529 6.309147 6.614980 6.126471 24 C 4.819396 5.536491 5.946560 6.131906 5.729613 25 C 6.056253 6.587444 6.803113 7.013411 6.773096 26 C 7.171216 7.702815 8.028402 8.334813 8.100380 27 C 8.360146 8.779938 8.969984 9.279126 9.146557 28 C 8.592685 8.894480 8.856585 9.087328 9.061547 29 C 7.696553 7.957829 7.771057 7.899515 7.904198 30 C 6.388168 6.754347 6.668202 6.772995 6.673011 31 C 9.949492 10.175047 10.051527 10.286416 10.334573 32 H 5.578508 6.238035 6.942825 6.575178 5.731848 33 H 5.522854 6.137594 6.035520 4.945756 3.930658 34 H 1.082034 2.111733 3.398042 3.854519 3.429475 35 H 3.307181 2.186106 1.088457 2.159849 3.326936 36 H 3.478969 4.385710 4.370502 3.695244 2.711683 37 H 5.577220 6.363926 7.170089 7.581706 7.136647 38 H 7.269917 7.892073 8.398961 8.757988 8.443318 39 H 9.244536 9.674260 9.935532 10.295063 10.154420 40 H 8.157062 8.315418 7.941976 7.995270 8.094772 41 H 5.797159 6.124418 5.883670 5.863616 5.783277 42 H 4.304753 5.247015 5.269377 4.266088 2.962122 43 H 4.680921 5.880303 6.294737 5.549956 4.219308 21 22 23 24 25 21 C 0.000000 22 C 1.477153 0.000000 23 C 3.889247 2.423874 0.000000 24 C 3.612191 2.217251 1.367359 0.000000 25 C 4.863771 3.588606 2.539929 1.475897 0.000000 26 C 6.093500 4.721502 3.029758 2.508580 1.400429 27 C 7.278760 5.973956 4.411035 3.779783 2.421913 28 C 7.450192 6.309385 5.210517 4.270783 2.795020 29 C 6.490097 5.520762 4.950569 3.765075 2.421810 30 C 5.130568 4.135886 3.768301 2.485931 1.399889 31 C 8.828368 7.727490 6.621907 5.706215 4.230465 32 H 6.304974 7.325803 9.050346 9.461557 10.889504 33 H 5.010991 6.462675 8.797749 8.609918 9.786133 34 H 2.962564 3.079895 4.316034 4.690148 6.019497 35 H 4.885548 5.277283 6.696163 6.245356 6.910372 36 H 1.085143 2.128391 4.478822 3.909786 4.946454 37 H 4.932024 3.482960 1.080076 2.210874 2.943505 38 H 6.288639 4.841018 2.738707 2.738052 2.162304 39 H 8.220194 6.865899 5.072834 4.653786 3.404691 40 H 6.950832 6.156489 5.889949 4.632647 3.404650 41 H 4.480486 3.741654 4.033840 2.677736 2.146991 42 H 2.758368 4.154020 6.488014 6.216879 7.367288 43 H 3.076808 4.111411 6.090099 6.144416 7.430015 26 27 28 29 30 26 C 0.000000 27 C 1.385499 0.000000 28 C 2.408199 1.399635 0.000000 29 C 2.787589 2.425000 1.399015 0.000000 30 C 2.412719 2.787793 2.408279 1.386057 0.000000 31 C 3.720289 2.454083 1.435446 2.454699 3.721193 32 H 11.919405 13.236851 13.612951 12.730814 11.357094 33 H 11.056849 12.181275 12.176328 11.041208 9.793341 34 H 6.990218 8.252149 8.658419 7.906271 6.579193 35 H 8.089152 8.909355 8.703490 7.627760 6.657663 36 H 6.250219 7.318805 7.318965 6.247417 4.960190 37 H 2.923915 4.254135 5.283866 5.303705 4.304037 38 H 1.084356 2.131403 3.384877 3.871783 3.401476 39 H 2.147077 1.083965 2.156788 3.406799 3.871741 40 H 3.871655 3.406926 2.156191 1.084074 2.147689 41 H 3.391951 3.871096 3.392890 2.145205 1.083341 42 H 8.609922 9.730029 9.774238 8.704867 7.438307 43 H 8.498984 9.723588 10.003619 9.119352 7.804324 31 32 33 34 35 31 C 0.000000 32 H 15.022053 0.000000 33 H 13.465089 4.165620 0.000000 34 H 10.046611 5.512319 6.079460 0.000000 35 H 9.808602 7.970376 7.032365 4.190594 0.000000 36 H 8.636677 6.876033 4.876323 3.972010 5.134097 37 H 6.623877 9.745226 9.775802 5.018202 7.497417 38 H 4.583469 11.782916 11.262622 6.929025 8.530604 39 H 2.674934 14.052408 13.153516 9.056127 9.862336 40 H 2.676019 13.196847 11.228000 8.489798 7.721779 41 H 4.597153 10.724809 8.921469 6.142276 5.904419 42 H 11.081869 5.194616 2.573165 4.781403 6.252554 43 H 11.366386 4.810917 3.530131 4.758664 7.315555 36 37 38 39 40 36 H 0.000000 37 H 5.551284 0.000000 38 H 6.588954 2.281070 0.000000 39 H 8.308917 4.708384 2.454778 0.000000 40 H 6.577771 6.321360 4.955820 4.301701 0.000000 41 H 4.180400 4.774911 4.295211 4.955047 2.476678 42 H 2.493514 7.494850 8.824143 10.685855 8.982454 43 H 3.218094 6.969068 8.504730 10.575892 9.575002 41 42 43 41 H 0.000000 42 H 6.643248 0.000000 43 H 7.204052 1.776959 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3249930 0.0642614 0.0618947 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.0093498354 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2862.9752287371 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ 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-94797.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= 36561243. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2678. Iteration 1 A*A^-1 deviation from orthogonality is 2.42D-15 for 2249 2166. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2678. Iteration 1 A^-1*A deviation from orthogonality is 2.87D-15 for 2155 1834. Error on total polarization charges = 0.00838 SCF Done: E(RwB97XD) = -1754.31092692 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 0.000001622 -0.000000284 0.000000105 2 9 -0.000000242 -0.000002448 -0.000000177 3 9 -0.000001350 0.000001090 -0.000000028 4 8 0.000001454 0.000000566 0.000000152 5 1 0.000001639 0.000000620 0.000000157 6 7 0.000000275 0.000001849 0.000000109 7 7 0.000001369 0.000001265 0.000000154 8 7 0.000000510 0.000001722 0.000000187 9 7 0.000000004 0.000000011 -0.000000016 10 7 -0.000001624 -0.000001402 -0.000000205 11 6 0.000001136 0.000001359 0.000000194 12 6 -0.000000054 0.000002074 0.000000123 13 6 0.000000387 0.000001807 0.000000146 14 6 0.000000567 0.000000925 0.000000093 15 6 -0.000000362 0.000000047 -0.000000075 16 6 0.000000182 -0.000000871 -0.000000009 17 6 -0.000000341 -0.000001564 -0.000000080 18 6 -0.000001571 -0.000001480 -0.000000202 19 6 -0.000001764 -0.000000254 -0.000000202 20 6 -0.000001077 0.000000012 -0.000000007 21 6 0.000000021 0.000000603 0.000000016 22 6 0.000000498 0.000000123 0.000000045 23 6 0.000001382 -0.000000697 0.000000047 24 6 0.000000511 -0.000000426 0.000000018 25 6 0.000000049 -0.000000660 -0.000000018 26 6 0.000000600 -0.000000993 -0.000000007 27 6 0.000000178 -0.000001161 -0.000000056 28 6 -0.000000822 -0.000001014 -0.000000106 29 6 -0.000001378 -0.000000722 -0.000000150 30 6 -0.000000930 -0.000000503 -0.000000106 31 6 -0.000001257 -0.000001254 -0.000000194 32 1 0.000001636 0.000001069 0.000000193 33 1 -0.000000688 0.000002452 0.000000101 34 1 0.000000857 -0.000000961 0.000000009 35 1 -0.000001918 -0.000001940 -0.000000300 36 1 -0.000000515 0.000001087 0.000000022 37 1 0.000001911 -0.000001045 0.000000091 38 1 0.000001352 -0.000001061 0.000000043 39 1 0.000000578 -0.000001424 -0.000000033 40 1 -0.000002113 -0.000000621 -0.000000214 41 1 -0.000001333 -0.000000271 -0.000000134 42 1 -0.000000306 0.000002088 0.000000102 43 1 0.000000927 0.000002287 0.000000211 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002452 RMS 0.000000966 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 0.000000040 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 38 DE= -4.55D-11 DEPred=-2.04D-11 R= 2.23D+00 Trust test= 2.23D+00 RLast= 2.57D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 -1 -1 0 -1 -1 0 -1 -1 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 -1 1 0 Eigenvalues --- 0.00199 0.00273 0.00370 0.00930 0.01115 Eigenvalues --- 0.01217 0.01530 0.01546 0.01646 0.01805 Eigenvalues --- 0.01852 0.01869 0.01949 0.02050 0.02101 Eigenvalues --- 0.02105 0.02150 0.02156 0.02163 0.02193 Eigenvalues --- 0.02207 0.02214 0.02226 0.02234 0.02373 Eigenvalues --- 0.02443 0.02503 0.02528 0.02586 0.02600 Eigenvalues --- 0.02828 0.03333 0.04594 0.05132 0.05286 Eigenvalues --- 0.05503 0.05793 0.06511 0.06589 0.06895 Eigenvalues --- 0.08047 0.08114 0.09216 0.10037 0.12053 Eigenvalues --- 0.13008 0.15084 0.15849 0.15922 0.15958 Eigenvalues --- 0.15998 0.16000 0.16007 0.16019 0.16098 Eigenvalues --- 0.16544 0.17575 0.18682 0.20447 0.20673 Eigenvalues --- 0.22012 0.22577 0.22835 0.22923 0.23774 Eigenvalues --- 0.23916 0.24160 0.24482 0.24642 0.24952 Eigenvalues --- 0.25003 0.25159 0.25387 0.25955 0.28054 Eigenvalues --- 0.28739 0.29902 0.30357 0.30914 0.32349 Eigenvalues --- 0.33263 0.33445 0.34393 0.34722 0.34995 Eigenvalues --- 0.35107 0.35161 0.35265 0.35366 0.35403 Eigenvalues --- 0.35435 0.35472 0.35597 0.35749 0.35815 Eigenvalues --- 0.35989 0.36036 0.36621 0.40221 0.41110 Eigenvalues --- 0.42006 0.42541 0.43634 0.45822 0.46459 Eigenvalues --- 0.46612 0.47684 0.48095 0.48849 0.50095 Eigenvalues --- 0.50657 0.51094 0.51390 0.52297 0.53505 Eigenvalues --- 0.54774 0.56314 0.56935 0.58099 0.60241 Eigenvalues --- 0.64338 0.68320 1.28483 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 38 37 36 35 34 33 32 31 30 29 RFO step: Lambda=-3.42026889D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 0.91754 0.08246 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001435 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29304 -0.00000 0.00000 0.00000 0.00000 3.29304 R2 3.24018 -0.00000 -0.00000 -0.00000 -0.00000 3.24018 R3 2.53678 0.00000 0.00000 0.00000 0.00000 2.53678 R4 2.55221 0.00000 0.00000 0.00000 0.00000 2.55221 R5 1.84800 0.00000 0.00000 -0.00000 -0.00000 1.84800 R6 2.60080 -0.00000 -0.00000 -0.00000 -0.00000 2.60080 R7 2.55997 -0.00000 0.00000 0.00000 0.00000 2.55997 R8 2.49910 0.00000 0.00000 0.00000 0.00000 2.49910 R9 2.55995 0.00000 0.00000 0.00000 0.00000 2.55995 R10 2.49648 -0.00000 -0.00000 -0.00000 -0.00000 2.49648 R11 2.53354 0.00000 0.00000 0.00000 0.00000 2.53354 R12 2.74557 -0.00000 -0.00000 -0.00000 -0.00000 2.74557 R13 2.45942 -0.00000 -0.00000 -0.00000 -0.00000 2.45942 R14 2.60205 0.00000 -0.00000 -0.00000 -0.00000 2.60205 R15 2.19169 0.00000 -0.00000 0.00000 0.00000 2.19169 R16 2.04129 -0.00000 -0.00000 -0.00000 -0.00000 2.04129 R17 2.04008 0.00000 0.00000 -0.00000 -0.00000 2.04008 R18 2.86815 -0.00000 0.00000 0.00000 0.00000 2.86815 R19 2.05300 -0.00000 -0.00000 -0.00000 -0.00000 2.05300 R20 2.06547 0.00000 0.00000 0.00000 0.00000 2.06547 R21 2.96815 -0.00000 0.00000 0.00000 0.00000 2.96816 R22 2.77704 -0.00000 -0.00000 -0.00000 -0.00000 2.77703 R23 2.79643 -0.00000 -0.00000 -0.00000 -0.00000 2.79643 R24 2.77796 -0.00000 -0.00000 -0.00000 -0.00000 2.77796 R25 2.99340 -0.00000 -0.00000 0.00000 0.00000 2.99340 R26 2.54433 -0.00000 -0.00000 0.00000 0.00000 2.54433 R27 2.04475 -0.00000 -0.00000 -0.00000 -0.00000 2.04475 R28 2.73856 -0.00000 -0.00000 -0.00000 -0.00000 2.73856 R29 2.55135 0.00000 0.00000 0.00000 0.00000 2.55135 R30 2.05689 -0.00000 -0.00000 0.00000 0.00000 2.05689 R31 2.52421 0.00000 0.00000 0.00000 0.00000 2.52421 R32 2.79142 -0.00000 0.00000 0.00000 0.00000 2.79142 R33 2.05062 -0.00000 0.00000 0.00000 0.00000 2.05062 R34 2.58393 0.00000 0.00000 0.00000 0.00000 2.58393 R35 2.04105 0.00000 0.00000 0.00000 0.00000 2.04105 R36 2.78904 0.00000 -0.00000 0.00000 0.00000 2.78904 R37 2.64643 -0.00000 -0.00000 -0.00000 -0.00000 2.64643 R38 2.64541 0.00000 -0.00000 -0.00000 -0.00000 2.64541 R39 2.61821 0.00000 0.00000 0.00000 0.00000 2.61821 R40 2.04914 -0.00000 0.00000 -0.00000 -0.00000 2.04914 R41 2.64493 0.00000 -0.00000 -0.00000 -0.00000 2.64493 R42 2.04840 0.00000 0.00000 -0.00000 -0.00000 2.04840 R43 2.64376 -0.00000 -0.00000 0.00000 0.00000 2.64376 R44 2.71260 -0.00000 0.00000 0.00000 0.00000 2.71260 R45 2.61927 0.00000 0.00000 0.00000 0.00000 2.61927 R46 2.04860 -0.00000 -0.00000 -0.00000 -0.00000 2.04860 R47 2.04722 0.00000 0.00000 0.00000 0.00000 2.04722 A1 1.55382 0.00000 -0.00000 -0.00000 -0.00000 1.55382 A2 1.86579 0.00000 0.00000 0.00000 0.00000 1.86580 A3 1.79398 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3.14130 A77 3.14161 0.00000 0.00000 0.00000 0.00000 3.14161 D1 0.00755 -0.00000 -0.00000 -0.00000 -0.00000 0.00755 D2 3.13403 -0.00000 -0.00000 -0.00000 -0.00000 3.13403 D3 -0.00857 0.00000 0.00000 -0.00000 -0.00000 -0.00857 D4 3.12222 0.00000 -0.00000 -0.00000 -0.00000 3.12222 D5 -0.84982 0.00000 0.00000 0.00001 0.00001 -0.84981 D6 1.68634 -0.00000 0.00000 0.00001 0.00001 1.68635 D7 2.90928 -0.00000 0.00000 0.00001 0.00001 2.90929 D8 -0.00811 0.00000 -0.00000 -0.00000 -0.00000 -0.00811 D9 3.13417 0.00000 0.00000 0.00000 0.00000 3.13417 D10 0.00724 -0.00000 -0.00000 0.00000 0.00000 0.00724 D11 -3.13090 0.00000 0.00000 -0.00000 0.00000 -3.13090 D12 -0.00063 -0.00000 -0.00000 0.00000 0.00000 -0.00063 D13 3.11945 -0.00000 -0.00000 -0.00000 -0.00000 3.11945 D14 0.00553 -0.00000 0.00000 -0.00000 -0.00000 0.00553 D15 -3.13674 0.00000 -0.00000 -0.00000 -0.00000 -3.13674 D16 -0.00442 0.00000 0.00000 -0.00000 -0.00000 -0.00442 D17 3.13389 -0.00000 -0.00000 -0.00000 -0.00000 3.13389 D18 -3.12153 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3.08813 0.00000 -0.00000 -0.00001 -0.00001 3.08812 D55 -2.51432 -0.00000 -0.00000 -0.00001 -0.00001 -2.51433 D56 0.51491 -0.00000 -0.00000 -0.00001 -0.00001 0.51490 D57 1.21946 -0.00000 -0.00000 -0.00002 -0.00002 1.21944 D58 -2.03450 -0.00000 -0.00000 -0.00001 -0.00001 -2.03451 D59 -0.22433 0.00000 -0.00000 -0.00001 -0.00001 -0.22433 D60 -2.56577 0.00000 0.00000 -0.00000 -0.00000 -2.56577 D61 2.28271 0.00000 0.00000 -0.00000 -0.00000 2.28271 D62 -0.05874 0.00000 0.00000 0.00000 0.00000 -0.05874 D63 3.13203 -0.00000 -0.00000 -0.00000 -0.00000 3.13203 D64 -0.20393 0.00000 -0.00000 -0.00000 -0.00000 -0.20394 D65 -0.02665 0.00000 -0.00000 0.00000 0.00000 -0.02665 D66 2.92057 0.00000 -0.00000 -0.00000 -0.00000 2.92057 D67 -2.83768 -0.00000 -0.00000 -0.00000 -0.00000 -2.83769 D68 0.48450 -0.00000 -0.00000 -0.00001 -0.00001 0.48449 D69 0.49456 -0.00000 -0.00000 -0.00000 -0.00000 0.49456 D70 -2.46644 -0.00000 -0.00000 -0.00001 -0.00001 -2.46645 D71 -0.25982 0.00000 0.00000 0.00000 0.00000 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0.00000 0.00000 0.02182 D91 0.00885 -0.00000 0.00000 -0.00000 -0.00000 0.00885 D92 -3.12023 0.00000 0.00000 0.00000 0.00000 -3.12023 D93 3.13425 -0.00000 -0.00000 0.00000 0.00000 3.13425 D94 -0.00632 0.00000 -0.00000 0.00000 0.00000 -0.00632 D95 -0.00689 -0.00000 -0.00000 -0.00000 -0.00000 -0.00689 D96 3.13573 0.00000 -0.00000 -0.00000 -0.00000 3.13573 D97 -0.00478 0.00000 0.00000 0.00000 0.00000 -0.00478 D98 -3.14010 0.00000 0.00000 0.00000 0.00000 -3.14010 D99 3.12451 -0.00000 -0.00000 -0.00000 -0.00000 3.12451 D100 -0.01082 -0.00000 -0.00000 -0.00000 -0.00000 -0.01082 D101 -0.00135 -0.00000 -0.00000 0.00000 -0.00000 -0.00135 D102 -3.13954 -0.00000 -0.00000 0.00000 0.00000 -3.13954 D103 3.13399 -0.00000 -0.00000 -0.00000 -0.00000 3.13399 D104 -0.00420 -0.00000 -0.00000 0.00000 0.00000 -0.00420 D105 0.00328 -0.00000 -0.00000 -0.00000 -0.00000 0.00328 D106 -3.14003 -0.00000 0.00000 -0.00000 -0.00000 -3.14003 D107 3.14146 -0.00000 -0.00000 -0.00000 -0.00000 3.14146 D108 -0.00185 -0.00000 -0.00000 -0.00000 -0.00000 -0.00185 D109 0.00090 0.00000 0.00000 0.00000 0.00000 0.00090 D110 3.14146 0.00000 0.00000 0.00000 0.00000 3.14146 D111 -3.13897 0.00000 0.00000 0.00000 0.00000 -3.13897 D112 0.00159 -0.00000 -0.00000 0.00000 0.00000 0.00159 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000080 0.000006 NO RMS Displacement 0.000014 0.000004 NO Predicted change in Energy=-1.228590D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.698682 5.255592 7.297047 2 9 0 -1.098344 8.020912 3.889297 3 9 0 3.916417 9.708270 4.006350 4 8 0 3.114782 5.639109 4.848434 5 1 0 3.293410 5.419489 3.912389 6 7 0 5.245537 7.458532 0.932335 7 7 0 4.379147 6.034000 2.446596 8 7 0 4.970312 7.082074 3.068841 9 7 0 2.057560 7.509874 8.469821 10 7 0 -0.507773 9.397714 15.390444 11 6 0 4.568097 6.309408 1.168432 12 6 0 5.475815 7.918185 2.150780 13 6 0 4.955349 7.170343 4.518974 14 6 0 3.553396 6.928321 5.047691 15 6 0 2.441495 8.032684 4.942348 16 6 0 1.081364 7.560709 4.600128 17 6 0 0.136012 8.437710 4.212869 18 6 0 0.376403 9.857426 4.376420 19 6 0 1.664987 10.258649 4.339129 20 6 0 2.680481 9.398550 4.454202 21 6 0 3.101106 7.551015 6.299587 22 6 0 2.320489 6.882246 7.360420 23 6 0 1.044255 5.475795 8.866504 24 6 0 1.333892 6.725475 9.339877 25 6 0 0.939468 7.282814 10.648340 26 6 0 0.403413 6.470789 11.655545 27 6 0 0.027345 7.009766 12.875252 28 6 0 0.189716 8.380495 13.107019 29 6 0 0.730817 9.201256 12.111627 30 6 0 1.101344 8.651356 10.894469 31 6 0 -0.196024 8.943297 14.369938 32 1 0 4.204372 5.657436 0.387743 33 1 0 5.989652 8.831466 2.410291 34 1 0 0.851255 6.506431 4.679777 35 1 0 -0.454202 10.488491 4.687212 36 1 0 3.741254 8.326362 6.707730 37 1 0 0.481681 4.685451 9.341300 38 1 0 0.286209 5.404472 11.497246 39 1 0 -0.385501 6.374021 13.650085 40 1 0 0.857171 10.262471 12.293488 41 1 0 1.520924 9.280580 10.118803 42 1 0 5.341399 8.145022 4.803979 43 1 0 5.601838 6.391938 4.932241 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.204143 0.000000 3 F 5.964343 5.292326 0.000000 4 O 2.854493 4.933899 4.231997 0.000000 5 H 3.745121 5.104453 4.334814 0.977917 0.000000 6 N 7.612009 7.021732 4.034532 4.815210 4.104779 7 N 5.596221 6.002675 4.018359 2.742879 1.924837 8 N 5.649543 6.195414 2.981027 2.948235 2.507541 9 N 2.566316 5.585883 5.311391 4.210929 5.164032 10 N 9.355677 11.598308 12.217509 11.763673 12.728748 11 C 6.848649 6.514669 4.475570 4.012959 3.153741 12 C 6.916661 6.800923 3.013182 4.248058 3.756280 13 C 4.689334 6.145500 2.789845 2.416798 2.489072 14 C 3.361189 4.916739 2.990702 1.376282 1.906064 15 C 3.715995 3.693171 2.420554 2.488239 2.935194 16 C 3.601113 2.338417 3.605845 2.808735 3.154514 17 C 4.698933 1.342407 3.993549 4.136324 4.378255 18 C 5.608508 2.405193 3.562429 5.051308 5.330999 19 C 5.812142 3.584106 2.341495 4.868413 5.123606 20 C 5.119550 4.061591 1.350570 3.804921 4.062286 21 C 2.868917 4.864738 3.252294 2.400295 3.206104 22 C 1.742603 5.003366 4.667246 2.913137 3.869775 23 C 1.714631 5.986731 7.055797 4.523123 5.441059 24 C 2.542987 6.107598 6.634231 4.952254 5.916328 25 C 3.989636 7.098037 7.672099 6.408796 7.374691 26 C 4.706477 8.060569 9.018463 7.374278 8.331494 27 C 6.081682 9.112463 10.053071 8.708661 9.671044 28 C 6.767405 9.314226 9.923380 9.180165 10.146019 29 C 6.299619 8.505631 8.723568 8.433632 9.385955 30 C 4.982918 7.369432 7.515843 7.048553 7.999973 31 C 8.198467 10.559773 11.175926 10.608399 11.573837 32 H 7.360601 6.779800 5.439346 4.591874 3.648232 33 H 7.421569 7.285886 2.759436 4.939692 4.600827 34 H 3.022057 2.592190 4.483358 2.429865 2.781088 35 H 6.231322 2.672178 4.491618 6.023299 6.351356 36 H 3.734840 5.608795 3.039376 3.327278 4.057637 37 H 2.446451 6.583777 8.092455 5.294198 6.157736 38 H 4.433838 8.163555 9.370946 7.229286 8.159261 39 H 6.779070 9.924383 11.073633 9.500586 10.453145 40 H 7.123300 8.915103 8.851147 9.049923 9.981612 41 H 4.918784 6.874160 6.579012 6.601324 7.521258 42 H 5.275754 6.505562 2.260648 3.352521 3.523879 43 H 4.703001 6.973788 3.833533 2.599850 2.704551 6 7 8 9 10 6 N 0.000000 7 N 2.252311 0.000000 8 N 2.186807 1.354668 0.000000 9 N 8.184102 6.621723 6.151237 0.000000 10 N 15.681133 14.238672 13.681868 7.618392 0.000000 11 C 1.354677 1.321081 2.090537 7.813718 15.413232 12 C 1.322467 2.200077 1.340690 7.195933 14.604144 13 C 3.609881 2.432701 1.452894 4.911380 12.369145 14 C 4.481140 2.871824 2.438676 3.779775 11.382598 15 C 4.926714 3.738718 3.287644 3.586614 10.941855 16 C 5.550089 4.224206 4.206881 3.991248 11.060328 17 C 6.150442 5.186688 5.149466 4.761813 11.237182 18 C 6.428443 5.862147 5.524159 5.009313 11.059016 19 C 5.680426 5.366191 4.757040 4.977197 11.295737 20 C 4.769353 4.270380 3.539578 4.481107 11.391504 21 C 5.780530 4.333620 3.761855 2.408443 9.953793 22 C 7.085781 5.394744 5.047687 1.301468 8.877383 23 C 9.194186 7.255916 7.183798 2.306864 7.768657 24 C 9.301887 7.567631 7.257865 1.376944 6.866000 25 C 10.628916 8.981066 8.587014 2.459193 5.390256 26 C 11.807160 10.040019 9.744831 3.736942 4.831834 27 C 13.040866 11.342274 10.981978 4.876444 3.509251 28 C 13.214926 11.691963 11.193972 5.074488 2.595237 29 C 12.181804 10.805306 10.209614 4.228921 3.510462 30 C 10.855472 9.431920 8.869725 2.845391 4.833229 31 C 14.573410 13.098179 12.564632 6.476474 1.159791 32 H 2.150476 2.100290 3.131220 8.565063 16.164004 33 H 2.150119 3.228136 2.129111 7.343422 14.526581 34 H 5.853164 4.201941 4.460169 4.102012 11.176979 35 H 7.467715 6.944358 6.606674 5.430399 10.758804 36 H 6.030853 4.880481 4.037369 2.570300 9.725819 37 H 10.054600 8.034038 8.076841 3.349663 7.731532 38 H 11.850377 9.953026 9.787399 4.090930 5.633239 39 H 13.950839 12.179312 11.880606 5.838994 3.490920 40 H 12.497825 11.280318 10.589002 4.861908 3.493138 41 H 10.078879 8.807525 8.150686 2.478411 5.649737 42 H 3.933203 3.307506 2.068397 4.962399 12.159576 43 H 4.154975 2.793121 2.085035 5.130903 12.479425 11 12 13 14 15 11 C 0.000000 12 C 2.092157 0.000000 13 C 3.480992 2.537418 0.000000 14 C 4.057255 3.614916 1.517758 0.000000 15 C 4.662034 4.124689 2.691160 1.570681 0.000000 16 C 5.049713 5.043639 3.894449 2.590593 1.479807 17 C 5.782875 5.747661 4.992588 3.828015 2.451823 18 C 6.360025 5.892209 5.311072 4.373048 2.813283 19 C 5.837626 4.978861 4.516244 3.893486 2.433466 20 C 4.888985 3.912943 3.184984 2.686306 1.470031 21 C 5.479270 4.794440 2.598791 1.469543 1.584042 22 C 6.612156 6.178155 3.885783 2.621240 2.680526 23 C 8.507214 8.408623 6.088446 4.794680 4.887633 24 C 8.798051 8.382195 6.045988 4.836342 4.719517 25 C 10.197212 9.653531 7.328648 6.190764 5.947834 26 C 11.284953 10.870362 8.493536 7.334539 7.187510 27 C 12.576111 12.063389 9.702494 8.585475 8.354965 28 C 12.883691 12.173567 9.895971 8.853018 8.476634 29 C 11.951611 11.107643 8.922985 7.939293 7.462609 30 C 10.587676 9.804368 7.595637 6.570101 6.132414 31 C 14.279845 13.510308 11.257065 10.248052 9.831844 32 H 1.080203 3.136216 4.463174 4.873810 5.430834 33 H 3.150208 1.079563 2.876744 4.063642 4.431567 34 H 5.116960 5.456687 4.160556 2.759514 2.219742 35 H 7.420918 6.942986 6.348358 5.372671 3.805409 36 H 5.952781 4.892965 2.757002 2.178426 2.211831 37 H 9.280722 9.332498 7.031588 5.735937 5.864778 38 H 11.217748 10.982130 8.579945 7.388734 7.383728 39 H 13.428848 12.998980 10.608299 9.477517 9.304179 40 H 12.375967 11.388682 9.316619 8.419487 7.843551 41 H 9.910715 8.999260 6.899744 5.948130 5.403738 42 H 4.145440 2.666268 1.086398 2.176399 2.905376 43 H 3.904060 3.175190 1.093001 2.120648 3.560887 16 17 18 19 20 16 C 0.000000 17 C 1.346399 0.000000 18 C 2.412866 1.449183 0.000000 19 C 2.772655 2.381076 1.350117 0.000000 20 C 2.440517 2.730526 2.350615 1.335755 0.000000 21 C 2.639623 3.732613 4.054887 3.638284 2.644949 22 C 3.100799 4.135031 4.640627 4.577988 3.861021 23 C 4.748706 5.590543 6.309166 6.614992 6.126471 24 C 4.819399 5.536504 5.946580 6.131919 5.729612 25 C 6.056255 6.587459 6.803135 7.013424 6.773095 26 C 7.171224 7.702838 8.028431 8.334830 8.100380 27 C 8.360153 8.779961 8.970014 9.279144 9.146557 28 C 8.592687 8.894496 8.856609 9.087342 9.061544 29 C 7.696550 7.957837 7.771074 7.899524 7.904193 30 C 6.388164 6.754354 6.668216 6.773003 6.673006 31 C 9.949495 10.175063 10.051552 10.286430 10.334571 32 H 5.578514 6.238034 6.942824 6.575187 5.731863 33 H 5.522816 6.137542 6.035463 4.945704 3.930619 34 H 1.082034 2.111733 3.398041 3.854522 3.429475 35 H 3.307181 2.186104 1.088457 2.159849 3.326935 36 H 3.478969 4.385716 4.370513 3.695252 2.711682 37 H 5.577225 6.363941 7.170108 7.581719 7.136648 38 H 7.269929 7.892100 8.398994 8.758008 8.443321 39 H 9.244546 9.674287 9.935566 10.295083 10.154422 40 H 8.157056 8.315421 7.941987 7.995275 8.094766 41 H 5.797149 6.124416 5.883676 5.863617 5.783269 42 H 4.304750 5.247011 5.269375 4.266088 2.962121 43 H 4.680920 5.880300 6.294737 5.549958 4.219308 21 22 23 24 25 21 C 0.000000 22 C 1.477153 0.000000 23 C 3.889246 2.423874 0.000000 24 C 3.612191 2.217250 1.367359 0.000000 25 C 4.863771 3.588605 2.539929 1.475897 0.000000 26 C 6.093498 4.721501 3.029759 2.508580 1.400429 27 C 7.278759 5.973955 4.411035 3.779783 2.421913 28 C 7.450192 6.309385 5.210517 4.270783 2.795020 29 C 6.490098 5.520763 4.950568 3.765075 2.421810 30 C 5.130569 4.135887 3.768300 2.485931 1.399889 31 C 8.828368 7.727490 6.621907 5.706215 4.230465 32 H 6.304976 7.325804 9.050343 9.461557 10.889504 33 H 5.010975 6.462662 8.797736 8.609905 9.786119 34 H 2.962561 3.079891 4.316033 4.690144 6.019493 35 H 4.885563 5.277305 6.696191 6.245387 6.910407 36 H 1.085143 2.128391 4.478822 3.909786 4.946454 37 H 4.932024 3.482960 1.080076 2.210874 2.943504 38 H 6.288637 4.841016 2.738709 2.738052 2.162304 39 H 8.220192 6.865898 5.072835 4.653786 3.404691 40 H 6.950834 6.156491 5.889948 4.632647 3.404650 41 H 4.480489 3.741655 4.033839 2.677736 2.146991 42 H 2.758369 4.154021 6.488014 6.216880 7.367290 43 H 3.076809 4.111412 6.090099 6.144417 7.430017 26 27 28 29 30 26 C 0.000000 27 C 1.385499 0.000000 28 C 2.408199 1.399635 0.000000 29 C 2.787589 2.425000 1.399015 0.000000 30 C 2.412719 2.787793 2.408279 1.386057 0.000000 31 C 3.720289 2.454083 1.435446 2.454699 3.721193 32 H 11.919404 13.236851 13.612953 12.730816 11.357096 33 H 11.056834 12.181260 12.176314 11.041196 9.793328 34 H 6.990219 8.252150 8.658415 7.906262 6.579183 35 H 8.089196 8.909400 8.703530 7.627790 6.657690 36 H 6.250216 7.318803 7.318965 6.247421 4.960194 37 H 2.923917 4.254137 5.283866 5.303704 4.304035 38 H 1.084356 2.131403 3.384877 3.871783 3.401476 39 H 2.147077 1.083965 2.156788 3.406799 3.871741 40 H 3.871656 3.406926 2.156191 1.084074 2.147689 41 H 3.391951 3.871096 3.392890 2.145205 1.083341 42 H 8.609920 9.730027 9.774240 8.704873 7.438314 43 H 8.498980 9.723585 10.003621 9.119358 7.804331 31 32 33 34 35 31 C 0.000000 32 H 15.022055 0.000000 33 H 13.465075 4.165620 0.000000 34 H 10.046608 5.512326 6.079431 0.000000 35 H 9.808642 7.970372 7.032307 4.190594 0.000000 36 H 8.636677 6.876037 4.876311 3.972007 5.134116 37 H 6.623876 9.745223 9.775790 5.018202 7.497445 38 H 4.583469 11.782913 11.262606 6.929031 8.530652 39 H 2.674934 14.052407 13.153500 9.056131 9.862387 40 H 2.676019 13.196850 11.227988 8.489786 7.721802 41 H 4.597153 10.724812 8.921457 6.142260 5.904435 42 H 11.081871 5.194617 2.573165 4.781401 6.252556 43 H 11.366387 4.810910 3.530146 4.758664 7.315559 36 37 38 39 40 36 H 0.000000 37 H 5.551283 0.000000 38 H 6.588948 2.281075 0.000000 39 H 8.308913 4.708386 2.454778 0.000000 40 H 6.577777 6.321357 4.955820 4.301701 0.000000 41 H 4.180409 4.774908 4.295211 4.955047 2.476678 42 H 2.493515 7.494850 8.824137 10.685851 8.982463 43 H 3.218095 6.969068 8.504722 10.575886 9.575012 41 42 43 41 H 0.000000 42 H 6.643258 0.000000 43 H 7.204064 1.776959 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3249927 0.0642614 0.0618947 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.0092070170 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2862.9750859237 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ 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-94797.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= 36561243. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1622. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 3314 1211. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1622. Iteration 1 A^-1*A deviation from orthogonality is 1.93D-15 for 1957 1833. Error on total polarization charges = 0.00838 SCF Done: E(RwB97XD) = -1754.31092692 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 0.000001604 -0.000000218 0.000000081 2 9 -0.000000160 -0.000002428 -0.000000158 3 9 -0.000001268 0.000001072 -0.000000130 4 8 0.000001380 0.000000534 0.000000236 5 1 0.000001672 0.000000627 0.000000098 6 7 0.000000413 0.000001644 0.000000367 7 7 0.000000990 0.000001315 0.000000111 8 7 0.000000558 0.000001772 0.000000222 9 7 0.000000071 -0.000000036 0.000000004 10 7 -0.000001589 -0.000001461 -0.000000346 11 6 0.000001204 0.000001440 -0.000000013 12 6 0.000000091 0.000002156 -0.000000056 13 6 0.000000366 0.000001777 0.000000259 14 6 0.000000575 0.000001118 0.000000105 15 6 -0.000000197 -0.000000216 0.000000104 16 6 0.000000116 -0.000000890 -0.000000139 17 6 -0.000000476 -0.000001545 -0.000000159 18 6 -0.000001381 -0.000001248 -0.000000158 19 6 -0.000001958 -0.000000726 -0.000000130 20 6 -0.000001163 0.000000432 -0.000000088 21 6 -0.000000067 0.000000650 0.000000062 22 6 0.000000543 0.000000149 0.000000019 23 6 0.000001344 -0.000000706 0.000000139 24 6 0.000000480 -0.000000449 0.000000005 25 6 0.000000041 -0.000000695 -0.000000023 26 6 0.000000563 -0.000000950 -0.000000001 27 6 0.000000103 -0.000001377 -0.000000200 28 6 -0.000000785 -0.000001055 -0.000000229 29 6 -0.000001203 -0.000000692 -0.000000304 30 6 -0.000000898 -0.000000473 -0.000000101 31 6 -0.000001361 -0.000001072 0.000000221 32 1 0.000001602 0.000001075 0.000000204 33 1 -0.000000637 0.000002375 0.000000081 34 1 0.000000847 -0.000001068 -0.000000012 35 1 -0.000001906 -0.000001974 -0.000000224 36 1 -0.000000515 0.000001102 0.000000019 37 1 0.000001903 -0.000001038 0.000000101 38 1 0.000001288 -0.000001053 0.000000014 39 1 0.000000499 -0.000001409 -0.000000019 40 1 -0.000002055 -0.000000585 -0.000000157 41 1 -0.000001278 -0.000000288 -0.000000082 42 1 -0.000000253 0.000002117 0.000000094 43 1 0.000000900 0.000002294 0.000000183 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002428 RMS 0.000000962 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000401 RMS 0.000000095 Search for a local minimum. Step number 39 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 39 DE= -4.09D-12 DEPred=-1.23D-11 R= 3.33D-01 Trust test= 3.33D-01 RLast= 8.54D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 -1 -1 -1 0 -1 -1 0 -1 -1 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 -1 1 0 Eigenvalues --- 0.00165 0.00229 0.00299 0.00909 0.01121 Eigenvalues --- 0.01250 0.01528 0.01548 0.01660 0.01803 Eigenvalues --- 0.01855 0.01932 0.01949 0.02056 0.02100 Eigenvalues --- 0.02108 0.02152 0.02160 0.02168 0.02194 Eigenvalues --- 0.02211 0.02215 0.02226 0.02241 0.02378 Eigenvalues --- 0.02447 0.02508 0.02530 0.02585 0.02628 Eigenvalues --- 0.02892 0.03329 0.04809 0.05193 0.05245 Eigenvalues --- 0.05628 0.05889 0.06532 0.06706 0.06982 Eigenvalues --- 0.08088 0.08137 0.09231 0.10107 0.12161 Eigenvalues --- 0.13067 0.15345 0.15847 0.15905 0.15959 Eigenvalues --- 0.15998 0.16002 0.16006 0.16020 0.16096 Eigenvalues --- 0.16589 0.17727 0.18729 0.20422 0.20706 Eigenvalues --- 0.21994 0.22535 0.22760 0.22922 0.23744 Eigenvalues --- 0.23941 0.24127 0.24612 0.24634 0.24943 Eigenvalues --- 0.25003 0.25141 0.25487 0.25959 0.28039 Eigenvalues --- 0.29145 0.30048 0.30488 0.31092 0.32538 Eigenvalues --- 0.33265 0.33636 0.34393 0.34770 0.34992 Eigenvalues --- 0.35120 0.35141 0.35263 0.35361 0.35398 Eigenvalues --- 0.35429 0.35455 0.35597 0.35739 0.35800 Eigenvalues --- 0.35983 0.36041 0.36569 0.40104 0.41260 Eigenvalues --- 0.42007 0.42540 0.43949 0.45827 0.46480 Eigenvalues --- 0.46680 0.47906 0.48253 0.48908 0.50157 Eigenvalues --- 0.50372 0.51121 0.51754 0.52338 0.53458 Eigenvalues --- 0.54808 0.56358 0.56900 0.58112 0.60323 Eigenvalues --- 0.64372 0.68415 1.28377 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 39 38 37 36 35 34 33 32 31 30 RFO step: Lambda=-1.71299352D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.30477 0.69523 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000974 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29304 -0.00000 -0.00000 -0.00000 -0.00000 3.29304 R2 3.24018 0.00000 0.00000 0.00000 0.00000 3.24018 R3 2.53678 -0.00000 -0.00000 0.00000 -0.00000 2.53678 R4 2.55221 0.00000 -0.00000 0.00000 -0.00000 2.55221 R5 1.84800 0.00000 0.00000 0.00000 0.00000 1.84800 R6 2.60080 0.00000 0.00000 -0.00000 0.00000 2.60080 R7 2.55997 -0.00000 -0.00000 -0.00000 -0.00000 2.55997 R8 2.49910 -0.00000 -0.00000 -0.00000 -0.00000 2.49910 R9 2.55995 0.00000 -0.00000 0.00000 -0.00000 2.55995 R10 2.49648 0.00000 0.00000 -0.00000 0.00000 2.49648 R11 2.53354 0.00000 -0.00000 0.00000 0.00000 2.53354 R12 2.74557 0.00000 0.00000 0.00000 0.00000 2.74557 R13 2.45942 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0.00000 -0.00000 2.52421 R32 2.79142 -0.00000 -0.00000 -0.00000 -0.00000 2.79142 R33 2.05062 0.00000 -0.00000 -0.00000 -0.00000 2.05062 R34 2.58393 -0.00000 -0.00000 0.00000 -0.00000 2.58393 R35 2.04105 0.00000 -0.00000 0.00000 0.00000 2.04105 R36 2.78904 -0.00000 -0.00000 0.00000 -0.00000 2.78904 R37 2.64643 -0.00000 0.00000 -0.00000 0.00000 2.64643 R38 2.64541 0.00000 0.00000 0.00000 0.00000 2.64541 R39 2.61821 -0.00000 -0.00000 -0.00000 -0.00000 2.61821 R40 2.04914 -0.00000 0.00000 -0.00000 0.00000 2.04914 R41 2.64493 0.00000 0.00000 0.00000 0.00000 2.64493 R42 2.04840 0.00000 0.00000 0.00000 0.00000 2.04840 R43 2.64376 0.00000 -0.00000 0.00000 0.00000 2.64376 R44 2.71260 0.00000 -0.00000 0.00000 0.00000 2.71260 R45 2.61927 -0.00000 -0.00000 -0.00000 -0.00000 2.61927 R46 2.04860 0.00000 0.00000 0.00000 0.00000 2.04860 R47 2.04722 -0.00000 -0.00000 0.00000 -0.00000 2.04722 A1 1.55382 0.00000 0.00000 0.00000 0.00000 1.55382 A2 1.86580 -0.00000 -0.00000 0.00000 -0.00000 1.86579 A3 1.79398 0.00000 0.00000 0.00000 0.00000 1.79398 A4 1.79334 -0.00000 0.00000 0.00000 0.00000 1.79334 A5 1.90975 -0.00000 0.00000 -0.00000 -0.00000 1.90975 A6 2.09552 0.00000 0.00000 -0.00000 0.00000 2.09552 A7 2.27767 -0.00000 -0.00000 0.00000 -0.00000 2.27767 A8 1.94989 0.00000 0.00000 0.00000 0.00000 1.94989 A9 2.00092 -0.00000 -0.00000 -0.00000 -0.00000 2.00092 A10 2.15845 0.00000 0.00000 0.00000 0.00000 2.15845 A11 2.12382 0.00000 0.00000 -0.00000 0.00000 2.12382 A12 1.92676 -0.00000 -0.00000 -0.00000 -0.00000 1.92676 A13 2.21229 0.00000 -0.00000 0.00000 -0.00000 2.21229 A14 2.14413 0.00000 0.00000 0.00000 0.00000 2.14413 A15 1.92572 0.00000 0.00000 -0.00000 0.00000 1.92572 A16 1.88882 -0.00000 -0.00000 0.00000 -0.00000 1.88882 A17 1.90501 -0.00000 0.00000 -0.00000 0.00000 1.90501 A18 1.96050 0.00000 0.00000 0.00000 0.00000 1.96050 A19 1.87661 -0.00000 -0.00000 0.00000 -0.00000 1.87661 A20 1.90664 0.00000 -0.00000 0.00000 -0.00000 1.90664 A21 1.97503 -0.00000 -0.00000 -0.00000 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3.14161 -0.00000 -0.00000 -0.00000 -0.00000 3.14161 D1 0.00755 0.00000 0.00000 0.00000 0.00000 0.00755 D2 3.13403 0.00000 0.00000 0.00000 0.00000 3.13403 D3 -0.00857 -0.00000 0.00000 -0.00000 0.00000 -0.00857 D4 3.12222 -0.00000 0.00000 -0.00000 0.00000 3.12222 D5 -0.84981 -0.00000 -0.00001 0.00000 -0.00001 -0.84982 D6 1.68635 0.00000 -0.00001 0.00000 -0.00001 1.68634 D7 2.90929 -0.00000 -0.00001 0.00000 -0.00001 2.90928 D8 -0.00811 -0.00000 0.00000 0.00000 0.00000 -0.00811 D9 3.13417 -0.00000 -0.00000 0.00000 -0.00000 3.13417 D10 0.00724 0.00000 -0.00000 0.00000 -0.00000 0.00724 D11 -3.13090 -0.00000 -0.00000 -0.00000 -0.00000 -3.13090 D12 -0.00063 0.00000 -0.00000 0.00000 -0.00000 -0.00063 D13 3.11945 0.00000 0.00000 -0.00000 0.00000 3.11945 D14 0.00553 0.00000 0.00000 -0.00000 -0.00000 0.00553 D15 -3.13674 -0.00000 0.00000 -0.00000 0.00000 -3.13674 D16 -0.00442 -0.00000 0.00000 -0.00000 0.00000 -0.00442 D17 3.13389 0.00000 0.00000 0.00000 0.00000 3.13389 D18 -3.12152 -0.00000 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0.00000 -0.90393 D37 2.88488 0.00000 0.00000 0.00000 0.00000 2.88488 D38 1.57949 -0.00000 -0.00000 0.00000 -0.00000 1.57949 D39 -0.03445 0.00000 0.00000 -0.00000 0.00000 -0.03445 D40 -2.58444 0.00000 0.00000 -0.00000 -0.00000 -2.58444 D41 2.44869 0.00000 0.00000 -0.00000 0.00000 2.44869 D42 -0.10131 0.00000 0.00000 -0.00000 0.00000 -0.10131 D43 0.07857 -0.00000 -0.00000 0.00000 -0.00000 0.07857 D44 2.67211 0.00000 -0.00000 0.00000 -0.00000 2.67211 D45 -2.39381 0.00000 0.00000 0.00000 0.00000 -2.39381 D46 0.19973 0.00000 0.00000 0.00000 0.00000 0.19973 D47 -2.89633 -0.00000 -0.00001 -0.00000 -0.00001 -2.89634 D48 0.26216 -0.00000 -0.00001 -0.00000 -0.00001 0.26215 D49 -0.27479 -0.00000 -0.00001 0.00000 -0.00001 -0.27480 D50 2.88370 -0.00000 -0.00001 0.00000 -0.00001 2.88369 D51 2.28131 -0.00000 -0.00001 -0.00000 -0.00001 2.28130 D52 -0.84339 -0.00000 -0.00001 -0.00000 -0.00001 -0.84340 D53 0.05889 0.00000 0.00001 0.00000 0.00001 0.05890 D54 3.08812 -0.00000 0.00001 0.00000 0.00001 3.08813 D55 -2.51433 0.00000 0.00001 -0.00000 0.00001 -2.51432 D56 0.51490 0.00000 0.00001 -0.00000 0.00001 0.51490 D57 1.21944 0.00000 0.00001 -0.00000 0.00001 1.21946 D58 -2.03451 0.00000 0.00001 0.00000 0.00001 -2.03450 D59 -0.22433 -0.00000 0.00000 -0.00000 0.00000 -0.22433 D60 -2.56577 -0.00000 0.00000 -0.00000 0.00000 -2.56577 D61 2.28271 -0.00000 0.00000 -0.00000 -0.00000 2.28271 D62 -0.05874 -0.00000 -0.00000 -0.00000 -0.00000 -0.05874 D63 3.13203 0.00000 0.00000 0.00000 0.00000 3.13203 D64 -0.20394 -0.00000 0.00000 0.00000 0.00000 -0.20393 D65 -0.02665 -0.00000 -0.00000 0.00000 -0.00000 -0.02665 D66 2.92057 -0.00000 0.00000 -0.00000 0.00000 2.92057 D67 -2.83769 0.00000 0.00000 -0.00000 0.00000 -2.83768 D68 0.48449 0.00000 0.00000 -0.00000 0.00000 0.48450 D69 0.49456 0.00000 0.00000 -0.00000 0.00000 0.49456 D70 -2.46645 0.00000 0.00000 -0.00000 0.00000 -2.46644 D71 -0.25981 -0.00000 -0.00000 0.00000 -0.00000 -0.25982 D72 2.68904 -0.00000 -0.00000 0.00000 -0.00000 2.68904 D73 2.77082 -0.00000 -0.00001 0.00000 -0.00001 2.77081 D74 -0.25482 -0.00000 -0.00000 0.00000 -0.00000 -0.25483 D75 -0.06910 -0.00000 -0.00000 -0.00000 -0.00001 -0.06910 D76 3.05657 0.00000 -0.00000 -0.00000 -0.00000 3.05656 D77 1.26328 -0.00000 -0.00000 -0.00000 -0.00001 1.26327 D78 -1.89424 -0.00000 -0.00000 -0.00000 -0.00001 -1.89425 D79 -2.68462 -0.00000 -0.00000 -0.00000 -0.00001 -2.68463 D80 0.44104 -0.00000 -0.00000 -0.00000 -0.00000 0.44104 D81 0.00825 0.00000 -0.00000 0.00000 -0.00000 0.00825 D82 3.13969 0.00000 -0.00000 -0.00000 -0.00000 3.13969 D83 -3.12139 -0.00000 -0.00000 0.00000 -0.00000 -3.12139 D84 0.01005 -0.00000 -0.00000 -0.00000 -0.00000 0.01005 D85 -2.95309 -0.00000 -0.00001 0.00000 -0.00001 -2.95310 D86 0.18897 -0.00000 -0.00001 0.00000 -0.00001 0.18896 D87 0.19908 -0.00000 -0.00001 0.00000 -0.00001 0.19907 D88 -2.94205 -0.00000 -0.00001 0.00000 -0.00001 -2.94206 D89 -3.13228 0.00000 0.00000 0.00000 0.00000 -3.13228 D90 0.02182 -0.00000 -0.00000 0.00000 -0.00000 0.02182 D91 0.00885 0.00000 0.00000 -0.00000 0.00000 0.00885 D92 -3.12023 -0.00000 -0.00000 -0.00000 -0.00000 -3.12023 D93 3.13425 0.00000 -0.00000 -0.00000 -0.00000 3.13425 D94 -0.00632 -0.00000 -0.00000 -0.00000 -0.00000 -0.00632 D95 -0.00689 0.00000 0.00000 0.00000 0.00000 -0.00689 D96 3.13573 -0.00000 0.00000 0.00000 0.00000 3.13573 D97 -0.00478 -0.00000 -0.00000 0.00000 -0.00000 -0.00478 D98 -3.14010 -0.00000 -0.00000 -0.00000 -0.00000 -3.14010 D99 3.12451 0.00000 0.00000 0.00000 0.00000 3.12451 D100 -0.01082 0.00000 0.00000 0.00000 0.00000 -0.01082 D101 -0.00135 0.00000 0.00000 0.00000 0.00000 -0.00135 D102 -3.13954 0.00000 -0.00000 0.00000 -0.00000 -3.13954 D103 3.13399 0.00000 0.00000 0.00000 0.00000 3.13399 D104 -0.00420 0.00000 -0.00000 0.00000 0.00000 -0.00420 D105 0.00328 0.00000 0.00000 -0.00000 0.00000 0.00328 D106 -3.14003 0.00000 0.00000 -0.00000 -0.00000 -3.14003 D107 3.14146 0.00000 0.00000 -0.00000 0.00000 3.14146 D108 -0.00185 0.00000 0.00000 -0.00000 0.00000 -0.00185 D109 0.00090 -0.00000 -0.00000 -0.00000 -0.00000 0.00090 D110 3.14146 -0.00000 -0.00000 -0.00000 -0.00000 3.14146 D111 -3.13897 -0.00000 -0.00000 0.00000 -0.00000 -3.13897 D112 0.00159 0.00000 -0.00000 -0.00000 -0.00000 0.00159 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000052 0.000006 NO RMS Displacement 0.000010 0.000004 NO Predicted change in Energy=-3.047155D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.698680 5.255594 7.297046 2 9 0 -1.098351 8.020903 3.889307 3 9 0 3.916405 9.708267 4.006330 4 8 0 3.114785 5.639109 4.848435 5 1 0 3.293410 5.419490 3.912388 6 7 0 5.245555 7.458530 0.932336 7 7 0 4.379139 6.034011 2.446593 8 7 0 4.970314 7.082078 3.068841 9 7 0 2.057561 7.509875 8.469820 10 7 0 -0.507773 9.397716 15.390443 11 6 0 4.568100 6.309415 1.168430 12 6 0 5.475832 7.918181 2.150782 13 6 0 4.955349 7.170347 4.518974 14 6 0 3.553396 6.928322 5.047690 15 6 0 2.441492 8.032680 4.942345 16 6 0 1.081361 7.560703 4.600127 17 6 0 0.136005 8.437703 4.212876 18 6 0 0.376394 9.857419 4.376432 19 6 0 1.664977 10.258642 4.339133 20 6 0 2.680474 9.398546 4.454196 21 6 0 3.101103 7.551017 6.299585 22 6 0 2.320488 6.882248 7.360419 23 6 0 1.044254 5.475796 8.866503 24 6 0 1.333893 6.725476 9.339877 25 6 0 0.939469 7.282815 10.648340 26 6 0 0.403405 6.470792 11.655541 27 6 0 0.027336 7.009769 12.875248 28 6 0 0.189717 8.380497 13.107018 29 6 0 0.730828 9.201255 12.111630 30 6 0 1.101355 8.651355 10.894472 31 6 0 -0.196023 8.943299 14.369937 32 1 0 4.204370 5.657447 0.387740 33 1 0 5.989679 8.831456 2.410295 34 1 0 0.851256 6.506423 4.679772 35 1 0 -0.454209 10.488481 4.687233 36 1 0 3.741250 8.326367 6.707728 37 1 0 0.481680 4.685452 9.341299 38 1 0 0.286192 5.404477 11.497239 39 1 0 -0.385518 6.374026 13.650078 40 1 0 0.857190 10.262469 12.293494 41 1 0 1.520942 9.280578 10.118809 42 1 0 5.341396 8.145027 4.803978 43 1 0 5.601838 6.391943 4.932242 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.204132 0.000000 3 F 5.964346 5.292322 0.000000 4 O 2.854494 4.933902 4.231996 0.000000 5 H 3.745121 5.104454 4.334808 0.977917 0.000000 6 N 7.612015 7.021758 4.034525 4.815216 4.104786 7 N 5.596221 6.002672 4.018341 2.742878 1.924837 8 N 5.649545 6.195422 2.981020 2.948237 2.507545 9 N 2.566316 5.585878 5.311401 4.210929 5.164031 10 N 9.355677 11.598298 12.217521 11.763673 12.728748 11 C 6.848652 6.514678 4.475553 4.012962 3.153745 12 C 6.916667 6.800950 3.013184 4.248064 3.756286 13 C 4.689335 6.145504 2.789847 2.416798 2.489074 14 C 3.361189 4.916740 2.990703 1.376282 1.906063 15 C 3.715992 3.693172 2.420554 2.488238 2.935189 16 C 3.601108 2.338417 3.605843 2.808735 3.154510 17 C 4.698922 1.342406 3.993547 4.136326 4.378254 18 C 5.608495 2.405194 3.562429 5.051308 5.330997 19 C 5.812132 3.584104 2.341495 4.868411 5.123603 20 C 5.119548 4.061591 1.350569 3.804921 4.062282 21 C 2.868917 4.864735 3.252302 2.400295 3.206103 22 C 1.742603 5.003361 4.667253 2.913137 3.869774 23 C 1.714631 5.986719 7.055802 4.523123 5.441059 24 C 2.542986 6.107589 6.634240 4.952254 5.916328 25 C 3.989636 7.098028 7.672109 6.408796 7.374690 26 C 4.706477 8.060552 9.018473 7.374278 8.331493 27 C 6.081682 9.112447 10.053082 8.708661 9.671043 28 C 6.767405 9.314216 9.923392 9.180166 10.146019 29 C 6.299619 8.505629 8.723580 8.433632 9.385954 30 C 4.982918 7.369431 7.515855 7.048553 7.999972 31 C 8.198467 10.559764 11.175938 10.608399 11.573837 32 H 7.360603 6.779805 5.439325 4.591876 3.648235 33 H 7.421577 7.285922 2.759455 4.939699 4.600834 34 H 3.022055 2.592191 4.483355 2.429865 2.781082 35 H 6.231304 2.672179 4.491618 6.023298 6.351354 36 H 3.734840 5.608791 3.039388 3.327279 4.057637 37 H 2.446451 6.583764 8.092460 5.294198 6.157736 38 H 4.433837 8.163533 9.370954 7.229287 8.159262 39 H 6.779070 9.924363 11.073644 9.500587 10.453145 40 H 7.123300 8.915106 8.851160 9.049923 9.981611 41 H 4.918784 6.874167 6.579025 6.601324 7.521257 42 H 5.275755 6.505565 2.260656 3.352522 3.523881 43 H 4.703003 6.973791 3.833537 2.599849 2.704554 6 7 8 9 10 6 N 0.000000 7 N 2.252311 0.000000 8 N 2.186807 1.354668 0.000000 9 N 8.184107 6.621719 6.151237 0.000000 10 N 15.681138 14.238669 13.681868 7.618393 0.000000 11 C 1.354677 1.321081 2.090537 7.813719 15.413233 12 C 1.322467 2.200077 1.340690 7.195939 14.604150 13 C 3.609881 2.432702 1.452894 4.911379 12.369144 14 C 4.481145 2.871820 2.438676 3.779776 11.382599 15 C 4.926721 3.738707 3.287644 3.586616 10.941858 16 C 5.550102 4.224197 4.206884 3.991250 11.060330 17 C 6.150465 5.186683 5.149473 4.761808 11.237174 18 C 6.428467 5.862141 5.524166 5.009303 11.059002 19 C 5.680443 5.366181 4.757043 4.977190 11.295729 20 C 4.769361 4.270367 3.539577 4.481109 11.391506 21 C 5.780535 4.333616 3.761856 2.408443 9.953793 22 C 7.085786 5.394742 5.047688 1.301468 8.877383 23 C 9.194192 7.255915 7.183800 2.306865 7.768658 24 C 9.301893 7.567629 7.257866 1.376944 6.866000 25 C 10.628922 8.981063 8.587014 2.459193 5.390256 26 C 11.807166 10.040018 9.744832 3.736943 4.831834 27 C 13.040872 11.342272 10.981980 4.876444 3.509251 28 C 13.214931 11.691960 11.193972 5.074488 2.595237 29 C 12.181809 10.805302 10.209613 4.228920 3.510462 30 C 10.855477 9.431915 8.869723 2.845390 4.833229 31 C 14.573415 13.098175 12.564631 6.476475 1.159791 32 H 2.150476 2.100290 3.131220 8.565063 16.164003 33 H 2.150119 3.228136 2.129111 7.343431 14.526589 34 H 5.853174 4.201931 4.460170 4.102018 11.176985 35 H 7.467741 6.944352 6.606680 5.430382 10.758780 36 H 6.030856 4.880478 4.037370 2.570299 9.725818 37 H 10.054607 8.034038 8.076843 3.349663 7.731532 38 H 11.850384 9.953026 9.787403 4.090931 5.633239 39 H 13.950845 12.179312 11.880608 5.838994 3.490920 40 H 12.497829 11.280312 10.589000 4.861908 3.493138 41 H 10.078883 8.807519 8.150682 2.478409 5.649737 42 H 3.933202 3.307506 2.068397 4.962398 12.159574 43 H 4.154972 2.793127 2.085036 5.130900 12.479423 11 12 13 14 15 11 C 0.000000 12 C 2.092157 0.000000 13 C 3.480992 2.537418 0.000000 14 C 4.057256 3.614922 1.517758 0.000000 15 C 4.662031 4.124700 2.691159 1.570679 0.000000 16 C 5.049714 5.043655 3.894451 2.590593 1.479808 17 C 5.782882 5.747685 4.992591 3.828015 2.451823 18 C 6.360032 5.892235 5.311073 4.373047 2.813283 19 C 5.837626 4.978881 4.516244 3.893484 2.433464 20 C 4.888980 3.912956 3.184984 2.686305 1.470031 21 C 5.479270 4.794446 2.598791 1.469544 1.584041 22 C 6.612157 6.178161 3.885782 2.621241 2.680526 23 C 8.507216 8.408629 6.088446 4.794680 4.887632 24 C 8.798053 8.382201 6.045987 4.836343 4.719518 25 C 10.197213 9.653537 7.328647 6.190764 5.947836 26 C 11.284956 10.870368 8.493537 7.334540 7.187510 27 C 12.576113 12.063395 9.702495 8.585476 8.354966 28 C 12.883691 12.173573 9.895970 8.853018 8.476637 29 C 11.951611 11.107648 8.922981 7.939293 7.462613 30 C 10.587677 9.804372 7.595633 6.570100 6.132418 31 C 14.279846 13.510313 11.257063 10.248052 9.831847 32 H 1.080203 3.136216 4.463174 4.873809 5.430828 33 H 3.150208 1.079563 2.876743 4.063650 4.431586 34 H 5.116958 5.456699 4.160557 2.759514 2.219742 35 H 7.420927 6.943012 6.348357 5.372668 3.805407 36 H 5.952780 4.892969 2.757002 2.178427 2.211831 37 H 9.280726 9.332504 7.031589 5.735938 5.864776 38 H 11.217751 10.982137 8.579949 7.388736 7.383727 39 H 13.428850 12.998986 10.608301 9.477519 9.304178 40 H 12.375966 11.388685 9.316614 8.419486 7.843556 41 H 9.910714 8.999263 6.899738 5.948128 5.403744 42 H 4.145440 2.666268 1.086398 2.176399 2.905376 43 H 3.904063 3.175185 1.093001 2.120648 3.560886 16 17 18 19 20 16 C 0.000000 17 C 1.346399 0.000000 18 C 2.412866 1.449183 0.000000 19 C 2.772653 2.381074 1.350117 0.000000 20 C 2.440517 2.730527 2.350616 1.335754 0.000000 21 C 2.639623 3.732609 4.054880 3.638278 2.644949 22 C 3.100799 4.135026 4.640617 4.577981 3.861021 23 C 4.748703 5.590532 6.309152 6.614983 6.126470 24 C 4.819399 5.536496 5.946567 6.131910 5.729613 25 C 6.056256 6.587451 6.803122 7.013416 6.773096 26 C 7.171220 7.702825 8.028412 8.334819 8.100380 27 C 8.360151 8.779948 8.969996 9.279133 9.146557 28 C 8.592688 8.894489 8.856596 9.087334 9.061547 29 C 7.696555 7.957835 7.771066 7.899520 7.904197 30 C 6.388169 6.754353 6.668209 6.772999 6.673011 31 C 9.949496 10.175056 10.051538 10.286422 10.334573 32 H 5.578510 6.238035 6.942826 6.575182 5.731854 33 H 5.522840 6.137576 6.035500 4.945739 3.930644 34 H 1.082034 2.111733 3.398041 3.854520 3.429475 35 H 3.307181 2.186105 1.088457 2.159849 3.326936 36 H 3.478969 4.385712 4.370505 3.695246 2.711682 37 H 5.577221 6.363930 7.170093 7.581709 7.136647 38 H 7.269922 7.892083 8.398972 8.757994 8.443319 39 H 9.244541 9.674271 9.935544 10.295070 10.154421 40 H 8.157064 8.315423 7.941984 7.995273 8.094771 41 H 5.797159 6.124421 5.883675 5.863618 5.783275 42 H 4.304752 5.247014 5.269377 4.266089 2.962122 43 H 4.680920 5.880302 6.294737 5.549957 4.219308 21 22 23 24 25 21 C 0.000000 22 C 1.477153 0.000000 23 C 3.889246 2.423874 0.000000 24 C 3.612191 2.217251 1.367359 0.000000 25 C 4.863771 3.588606 2.539929 1.475897 0.000000 26 C 6.093499 4.721502 3.029759 2.508580 1.400429 27 C 7.278759 5.973955 4.411035 3.779783 2.421913 28 C 7.450192 6.309385 5.210517 4.270783 2.795020 29 C 6.490097 5.520763 4.950569 3.765075 2.421810 30 C 5.130568 4.135887 3.768301 2.485931 1.399889 31 C 8.828368 7.727490 6.621907 5.706215 4.230465 32 H 6.304975 7.325804 9.050345 9.461558 10.889504 33 H 5.010985 6.462671 8.797745 8.609913 9.786128 34 H 2.962563 3.079895 4.316034 4.690149 6.019498 35 H 4.885552 5.277290 6.696170 6.245367 6.910385 36 H 1.085143 2.128391 4.478822 3.909786 4.946453 37 H 4.932024 3.482960 1.080076 2.210874 2.943505 38 H 6.288638 4.841017 2.738707 2.738052 2.162304 39 H 8.220194 6.865899 5.072835 4.653786 3.404691 40 H 6.950832 6.156490 5.889949 4.632648 3.404650 41 H 4.480487 3.741654 4.033840 2.677736 2.146991 42 H 2.758369 4.154021 6.488014 6.216879 7.367288 43 H 3.076809 4.111411 6.090099 6.144416 7.430014 26 27 28 29 30 26 C 0.000000 27 C 1.385499 0.000000 28 C 2.408199 1.399635 0.000000 29 C 2.787589 2.425000 1.399015 0.000000 30 C 2.412719 2.787793 2.408279 1.386057 0.000000 31 C 3.720289 2.454083 1.435446 2.454699 3.721193 32 H 11.919405 13.236851 13.612953 12.730815 11.357095 33 H 11.056843 12.181269 12.176322 11.041203 9.793336 34 H 6.990221 8.252152 8.658421 7.906271 6.579193 35 H 8.089168 8.909372 8.703506 7.627774 6.657675 36 H 6.250218 7.318804 7.318964 6.247418 4.960191 37 H 2.923915 4.254136 5.283866 5.303705 4.304036 38 H 1.084356 2.131403 3.384877 3.871783 3.401476 39 H 2.147077 1.083965 2.156788 3.406799 3.871741 40 H 3.871656 3.406926 2.156191 1.084074 2.147689 41 H 3.391951 3.871096 3.392890 2.145205 1.083341 42 H 8.609921 9.730028 9.774238 8.704868 7.438309 43 H 8.498981 9.723586 10.003618 9.119352 7.804325 31 32 33 34 35 31 C 0.000000 32 H 15.022054 0.000000 33 H 13.465083 4.165620 0.000000 34 H 10.046614 5.512320 6.079449 0.000000 35 H 9.808619 7.970375 7.032345 4.190594 0.000000 36 H 8.636676 6.876035 4.876319 3.972009 5.134103 37 H 6.623877 9.745225 9.775798 5.018202 7.497423 38 H 4.583469 11.782915 11.262616 6.929029 8.530620 39 H 2.674934 14.052407 13.153510 9.056131 9.862355 40 H 2.676019 13.196849 11.227995 8.489798 7.721791 41 H 4.597153 10.724811 8.921464 6.142274 5.904428 42 H 11.081869 5.194617 2.573165 4.781403 6.252555 43 H 11.366385 4.810914 3.530136 4.758664 7.315556 36 37 38 39 40 36 H 0.000000 37 H 5.551284 0.000000 38 H 6.588952 2.281072 0.000000 39 H 8.308915 4.708385 2.454778 0.000000 40 H 6.577772 6.321359 4.955820 4.301701 0.000000 41 H 4.180402 4.774910 4.295211 4.955047 2.476678 42 H 2.493515 7.494850 8.824140 10.685853 8.982456 43 H 3.218095 6.969069 8.504727 10.575888 9.575004 41 42 43 41 H 0.000000 42 H 6.643250 0.000000 43 H 7.204055 1.776959 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3249928 0.0642614 0.0618947 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.0092662676 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2862.9751451718 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ 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-94797.chk" B after Tr= 0.000010 -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= 36561243. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1751. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 1935 1858. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1751. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 3142 1149. Error on total polarization charges = 0.00838 SCF Done: E(RwB97XD) = -1754.31092692 A.U. after 4 cycles NFock= 4 Conv=0.29D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001603 -0.000000285 0.000000094 2 9 -0.000000205 -0.000002448 -0.000000187 3 9 -0.000001475 0.000001048 0.000000030 4 8 0.000001435 0.000000509 0.000000141 5 1 0.000001640 0.000000637 0.000000183 6 7 0.000000306 0.000001832 0.000000070 7 7 0.000001388 0.000001343 0.000000197 8 7 0.000000453 0.000001702 0.000000136 9 7 0.000000011 0.000000007 0.000000042 10 7 -0.000001605 -0.000001410 -0.000000203 11 6 0.000001133 0.000001340 0.000000188 12 6 -0.000000048 0.000002057 0.000000223 13 6 0.000000438 0.000001818 0.000000081 14 6 0.000000597 0.000000906 0.000000080 15 6 -0.000000326 0.000000123 -0.000000041 16 6 0.000000154 -0.000000877 -0.000000019 17 6 -0.000000445 -0.000001581 -0.000000098 18 6 -0.000001586 -0.000001479 -0.000000227 19 6 -0.000001607 -0.000000386 -0.000000175 20 6 -0.000001007 0.000000175 -0.000000108 21 6 0.000000022 0.000000623 0.000000070 22 6 0.000000471 0.000000105 0.000000029 23 6 0.000001370 -0.000000662 0.000000069 24 6 0.000000505 -0.000000449 0.000000010 25 6 0.000000046 -0.000000652 -0.000000037 26 6 0.000000579 -0.000000963 -0.000000022 27 6 0.000000146 -0.000001172 -0.000000062 28 6 -0.000000804 -0.000001044 -0.000000134 29 6 -0.000001330 -0.000000724 -0.000000152 30 6 -0.000000920 -0.000000531 -0.000000105 31 6 -0.000001274 -0.000001238 -0.000000174 32 1 0.000001636 0.000001064 0.000000182 33 1 -0.000000688 0.000002455 0.000000087 34 1 0.000000844 -0.000001025 0.000000008 35 1 -0.000001954 -0.000001913 -0.000000289 36 1 -0.000000508 0.000001097 0.000000020 37 1 0.000001921 -0.000001036 0.000000084 38 1 0.000001328 -0.000001062 0.000000035 39 1 0.000000562 -0.000001412 -0.000000039 40 1 -0.000002088 -0.000000618 -0.000000195 41 1 -0.000001316 -0.000000274 -0.000000116 42 1 -0.000000304 0.000002098 0.000000105 43 1 0.000000903 0.000002301 0.000000218 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002455 RMS 0.000000964 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000148 RMS 0.000000033 Search for a local minimum. Step number 40 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 40 DE= 1.55D-11 DEPred=-3.05D-11 R=-5.07D-01 Trust test=-5.07D-01 RLast= 5.69D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 -1 -1 -1 0 -1 -1 0 -1 -1 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 -1 1 0 Eigenvalues --- 0.00184 0.00237 0.00359 0.00921 0.01122 Eigenvalues --- 0.01241 0.01535 0.01548 0.01650 0.01804 Eigenvalues --- 0.01854 0.01889 0.01953 0.02049 0.02101 Eigenvalues --- 0.02105 0.02151 0.02155 0.02163 0.02193 Eigenvalues --- 0.02210 0.02213 0.02225 0.02235 0.02379 Eigenvalues --- 0.02443 0.02501 0.02529 0.02577 0.02602 Eigenvalues --- 0.02884 0.03340 0.04664 0.05151 0.05285 Eigenvalues --- 0.05559 0.05827 0.06533 0.06729 0.06934 Eigenvalues --- 0.08033 0.08145 0.09217 0.10113 0.12122 Eigenvalues --- 0.12966 0.15146 0.15848 0.15924 0.15957 Eigenvalues --- 0.15995 0.16000 0.16006 0.16008 0.16099 Eigenvalues --- 0.16569 0.17673 0.18747 0.20451 0.20696 Eigenvalues --- 0.22001 0.22614 0.22775 0.22934 0.23792 Eigenvalues --- 0.23931 0.24143 0.24518 0.24638 0.24971 Eigenvalues --- 0.25001 0.25171 0.25392 0.25962 0.28105 Eigenvalues --- 0.29025 0.29917 0.30402 0.30925 0.32420 Eigenvalues --- 0.33273 0.33692 0.34391 0.34749 0.34992 Eigenvalues --- 0.35130 0.35156 0.35268 0.35372 0.35407 Eigenvalues --- 0.35436 0.35466 0.35602 0.35739 0.35798 Eigenvalues --- 0.35986 0.36044 0.36682 0.40183 0.41263 Eigenvalues --- 0.42014 0.42539 0.43534 0.45824 0.46441 Eigenvalues --- 0.46618 0.47736 0.48123 0.48868 0.50140 Eigenvalues --- 0.50563 0.51122 0.51432 0.52338 0.53552 Eigenvalues --- 0.54810 0.56329 0.56933 0.58118 0.60341 Eigenvalues --- 0.64371 0.68567 1.28426 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 40 39 38 37 36 35 34 33 32 31 RFO step: Lambda=-2.50153272D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.83631892D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003918 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29304 -0.00000 0.00000 -0.00000 -0.00000 3.29304 R2 3.24018 0.00000 0.00000 0.00000 0.00000 3.24018 R3 2.53678 0.00000 0.00000 0.00000 0.00000 2.53678 R4 2.55221 -0.00000 0.00000 0.00000 0.00000 2.55221 R5 1.84800 -0.00000 0.00000 0.00000 0.00000 1.84800 R6 2.60080 0.00000 0.00000 -0.00000 -0.00000 2.60080 R7 2.55997 0.00000 0.00000 -0.00000 -0.00000 2.55997 R8 2.49910 0.00000 0.00000 0.00000 0.00000 2.49910 R9 2.55995 -0.00000 0.00000 0.00000 0.00000 2.55995 R10 2.49648 -0.00000 0.00000 0.00000 0.00000 2.49648 R11 2.53354 -0.00000 0.00000 0.00000 0.00000 2.53354 R12 2.74557 -0.00000 0.00000 -0.00000 -0.00000 2.74557 R13 2.45942 0.00000 0.00000 0.00000 0.00000 2.45942 R14 2.60205 -0.00000 0.00000 -0.00000 -0.00000 2.60205 R15 2.19169 0.00000 0.00000 -0.00000 -0.00000 2.19169 R16 2.04129 0.00000 0.00000 0.00000 0.00000 2.04129 R17 2.04008 0.00000 0.00000 -0.00000 -0.00000 2.04008 R18 2.86815 0.00000 0.00000 -0.00000 -0.00000 2.86815 R19 2.05300 -0.00000 0.00000 -0.00000 -0.00000 2.05299 R20 2.06547 -0.00000 0.00000 -0.00000 -0.00000 2.06547 R21 2.96815 -0.00000 0.00000 0.00000 0.00000 2.96816 R22 2.77704 0.00000 0.00000 -0.00000 -0.00000 2.77703 R23 2.79643 -0.00000 0.00000 -0.00000 -0.00000 2.79643 R24 2.77796 -0.00000 0.00000 -0.00000 -0.00000 2.77796 R25 2.99340 0.00000 0.00000 0.00000 0.00000 2.99341 R26 2.54433 -0.00000 0.00000 0.00000 0.00000 2.54433 R27 2.04475 -0.00000 0.00000 -0.00000 -0.00000 2.04475 R28 2.73856 0.00000 0.00000 -0.00000 -0.00000 2.73856 R29 2.55135 0.00000 0.00000 0.00000 0.00000 2.55135 R30 2.05689 0.00000 0.00000 0.00000 0.00000 2.05689 R31 2.52421 0.00000 0.00000 0.00000 0.00000 2.52421 R32 2.79142 0.00000 0.00000 -0.00000 -0.00000 2.79141 R33 2.05062 0.00000 0.00000 0.00000 0.00000 2.05062 R34 2.58393 -0.00000 0.00000 0.00000 0.00000 2.58393 R35 2.04105 -0.00000 0.00000 -0.00000 -0.00000 2.04105 R36 2.78904 -0.00000 0.00000 0.00000 0.00000 2.78904 R37 2.64643 -0.00000 0.00000 0.00000 0.00000 2.64643 R38 2.64541 -0.00000 0.00000 -0.00000 -0.00000 2.64541 R39 2.61821 -0.00000 0.00000 -0.00000 -0.00000 2.61821 R40 2.04914 0.00000 0.00000 -0.00000 -0.00000 2.04914 R41 2.64493 -0.00000 0.00000 0.00000 0.00000 2.64493 R42 2.04840 0.00000 0.00000 0.00000 0.00000 2.04840 R43 2.64376 -0.00000 0.00000 -0.00000 -0.00000 2.64376 R44 2.71260 0.00000 0.00000 0.00000 0.00000 2.71260 R45 2.61927 -0.00000 0.00000 0.00000 0.00000 2.61927 R46 2.04860 0.00000 0.00000 0.00000 0.00000 2.04860 R47 2.04722 -0.00000 0.00000 -0.00000 -0.00000 2.04722 A1 1.55382 -0.00000 0.00000 0.00000 0.00000 1.55382 A2 1.86579 -0.00000 0.00000 0.00000 0.00000 1.86579 A3 1.79398 -0.00000 0.00000 0.00000 0.00000 1.79398 A4 1.79334 0.00000 0.00000 -0.00000 -0.00000 1.79334 A5 1.90975 0.00000 0.00000 0.00000 0.00000 1.90975 A6 2.09552 0.00000 0.00000 -0.00000 -0.00000 2.09552 A7 2.27767 -0.00000 0.00000 0.00000 0.00000 2.27767 A8 1.94989 -0.00000 0.00000 0.00000 0.00000 1.94989 A9 2.00092 -0.00000 0.00000 0.00000 0.00000 2.00092 A10 2.15845 -0.00000 0.00000 -0.00000 -0.00000 2.15845 A11 2.12382 0.00000 0.00000 0.00000 0.00000 2.12382 A12 1.92676 -0.00000 0.00000 -0.00000 -0.00000 1.92676 A13 2.21229 -0.00000 0.00000 -0.00000 -0.00000 2.21229 A14 2.14413 0.00000 0.00000 0.00000 0.00000 2.14413 A15 1.92572 -0.00000 0.00000 -0.00000 -0.00000 1.92572 A16 1.88882 0.00000 0.00000 0.00000 0.00000 1.88882 A17 1.90501 -0.00000 0.00000 -0.00000 -0.00000 1.90501 A18 1.96050 -0.00000 0.00000 0.00000 0.00000 1.96050 A19 1.87661 0.00000 0.00000 0.00000 0.00000 1.87661 A20 1.90664 -0.00000 0.00000 0.00000 0.00000 1.90664 A21 1.97503 0.00000 0.00000 -0.00000 -0.00000 1.97503 A22 2.00789 0.00000 0.00000 -0.00000 -0.00000 2.00789 A23 2.00664 -0.00000 0.00000 -0.00000 -0.00000 2.00664 A24 2.11579 -0.00000 0.00000 0.00000 0.00000 2.11579 A25 2.11004 -0.00000 0.00000 0.00000 0.00000 2.11004 A26 2.02853 0.00000 0.00000 -0.00000 -0.00000 2.02853 A27 2.16575 -0.00000 0.00000 -0.00000 -0.00000 2.16575 A28 1.94870 0.00000 0.00000 0.00000 0.00000 1.94870 A29 2.07590 0.00000 0.00000 0.00001 0.00001 2.07591 A30 2.09365 -0.00000 0.00000 -0.00000 -0.00000 2.09364 A31 2.09916 0.00000 0.00000 -0.00000 -0.00000 2.09916 A32 2.08197 0.00000 0.00000 0.00000 0.00000 2.08197 A33 2.10193 -0.00000 0.00000 -0.00000 -0.00000 2.10193 A34 2.10913 0.00000 0.00000 -0.00000 -0.00000 2.10913 A35 2.07591 -0.00000 0.00000 0.00000 0.00000 2.07591 A36 2.08196 0.00000 0.00000 0.00000 0.00000 2.08196 A37 2.03346 -0.00000 0.00000 0.00000 0.00000 2.03346 A38 2.06421 0.00000 0.00000 -0.00000 -0.00000 2.06420 A39 2.16991 -0.00000 0.00000 -0.00000 -0.00000 2.16991 A40 2.13159 -0.00000 0.00000 -0.00000 -0.00000 2.13159 A41 2.06231 -0.00000 0.00000 -0.00000 -0.00000 2.06231 A42 2.11704 -0.00000 0.00000 -0.00000 -0.00000 2.11704 A43 2.09820 0.00000 0.00000 0.00000 0.00000 2.09820 A44 2.19272 0.00000 0.00000 0.00000 0.00000 2.19272 A45 2.02819 -0.00000 0.00000 -0.00000 -0.00000 2.02819 A46 2.13288 0.00000 0.00000 0.00000 0.00000 2.13288 A47 1.92906 -0.00000 0.00000 -0.00000 -0.00000 1.92906 A48 1.94456 -0.00000 0.00000 -0.00000 -0.00000 1.94456 A49 1.99223 0.00000 0.00000 -0.00000 -0.00000 1.99223 A50 2.19576 0.00000 0.00000 0.00000 0.00000 2.19576 A51 2.09509 -0.00000 0.00000 -0.00000 -0.00000 2.09509 A52 1.93201 -0.00000 0.00000 -0.00000 -0.00000 1.93201 A53 2.10273 0.00000 0.00000 -0.00000 -0.00000 2.10273 A54 2.24839 -0.00000 0.00000 0.00000 0.00000 2.24839 A55 1.99678 0.00000 0.00000 -0.00000 -0.00000 1.99678 A56 2.07776 -0.00000 0.00000 -0.00000 -0.00000 2.07776 A57 2.20861 0.00000 0.00000 0.00000 0.00000 2.20861 A58 2.11876 -0.00000 0.00000 0.00000 0.00000 2.11876 A59 2.08765 0.00000 0.00000 -0.00000 -0.00000 2.08765 A60 2.07678 0.00000 0.00000 -0.00000 -0.00000 2.07678 A61 2.10771 0.00000 0.00000 0.00000 0.00000 2.10771 A62 2.10200 -0.00000 0.00000 0.00000 0.00000 2.10200 A63 2.07341 0.00000 0.00000 -0.00000 -0.00000 2.07341 A64 2.08894 -0.00000 0.00000 0.00000 0.00000 2.08894 A65 2.09960 0.00000 0.00000 -0.00000 -0.00000 2.09960 A66 2.09463 -0.00000 0.00000 -0.00000 -0.00000 2.09463 A67 2.09625 0.00000 0.00000 -0.00000 -0.00000 2.09625 A68 2.09265 -0.00000 0.00000 0.00000 0.00000 2.09265 A69 2.09428 0.00000 0.00000 -0.00000 -0.00000 2.09428 A70 2.08913 -0.00000 0.00000 0.00000 0.00000 2.08913 A71 2.09442 -0.00000 0.00000 -0.00000 -0.00000 2.09442 A72 2.09963 0.00000 0.00000 -0.00000 -0.00000 2.09963 A73 2.10754 -0.00000 0.00000 -0.00000 -0.00000 2.10754 A74 2.07912 0.00000 0.00000 0.00000 0.00000 2.07912 A75 2.09653 -0.00000 0.00000 -0.00000 -0.00000 2.09653 A76 3.14130 -0.00000 0.00000 0.00000 0.00000 3.14130 A77 3.14161 0.00000 0.00000 0.00000 0.00000 3.14161 D1 0.00755 0.00000 0.00000 0.00000 0.00000 0.00755 D2 3.13403 -0.00000 0.00000 0.00000 0.00000 3.13403 D3 -0.00857 -0.00000 0.00000 -0.00000 -0.00000 -0.00857 D4 3.12222 0.00000 0.00000 0.00000 0.00000 3.12222 D5 -0.84982 0.00000 0.00000 0.00001 0.00001 -0.84981 D6 1.68634 -0.00000 0.00000 0.00000 0.00000 1.68635 D7 2.90928 0.00000 0.00000 0.00000 0.00000 2.90929 D8 -0.00811 0.00000 0.00000 -0.00000 -0.00000 -0.00811 D9 3.13417 0.00000 0.00000 0.00000 0.00000 3.13417 D10 0.00724 -0.00000 0.00000 0.00000 0.00000 0.00724 D11 -3.13090 0.00000 0.00000 -0.00000 -0.00000 -3.13091 D12 -0.00063 -0.00000 0.00000 0.00000 0.00000 -0.00063 D13 3.11945 0.00000 0.00000 -0.00001 -0.00001 3.11944 D14 0.00553 -0.00000 0.00000 -0.00000 -0.00000 0.00553 D15 -3.13674 -0.00000 0.00000 -0.00000 -0.00000 -3.13674 D16 -0.00442 0.00000 0.00000 -0.00000 -0.00000 -0.00442 D17 3.13389 -0.00000 0.00000 0.00000 0.00000 3.13389 D18 -3.12153 0.00000 0.00000 0.00001 0.00001 -3.12152 D19 0.01678 -0.00000 0.00000 0.00001 0.00001 0.01679 D20 -0.84182 -0.00000 0.00000 -0.00002 -0.00002 -0.84184 D21 -2.99326 -0.00000 0.00000 -0.00002 -0.00002 -2.99328 D22 1.21666 -0.00000 0.00000 -0.00002 -0.00002 1.21664 D23 2.27309 -0.00000 0.00000 -0.00003 -0.00003 2.27306 D24 0.12165 -0.00000 0.00000 -0.00003 -0.00003 0.12163 D25 -1.95161 -0.00000 0.00000 -0.00003 -0.00003 -1.95164 D26 -0.00427 0.00000 0.00000 -0.00000 -0.00000 -0.00427 D27 -3.13171 0.00000 0.00000 -0.00000 -0.00000 -3.13171 D28 -0.00262 -0.00000 0.00000 -0.00000 -0.00000 -0.00262 D29 -3.13488 -0.00000 0.00000 -0.00000 -0.00000 -3.13488 D30 1.17193 -0.00000 0.00000 0.00000 0.00000 1.17193 D31 -1.32245 -0.00000 0.00000 0.00000 0.00000 -1.32244 D32 -2.62783 0.00000 0.00000 0.00000 0.00000 -2.62783 D33 -3.00211 -0.00000 0.00000 0.00000 0.00000 -3.00211 D34 0.78669 -0.00000 0.00000 0.00001 0.00001 0.78670 D35 -0.51870 -0.00000 0.00000 0.00000 0.00000 -0.51869 D36 -0.90393 -0.00000 0.00000 0.00000 0.00000 -0.90392 D37 2.88488 -0.00000 0.00000 0.00001 0.00001 2.88488 D38 1.57949 -0.00000 0.00000 0.00000 0.00000 1.57949 D39 -0.03445 -0.00000 0.00000 -0.00001 -0.00001 -0.03446 D40 -2.58444 -0.00000 0.00000 -0.00000 -0.00000 -2.58445 D41 2.44869 -0.00000 0.00000 -0.00001 -0.00001 2.44868 D42 -0.10131 -0.00000 0.00000 -0.00001 -0.00001 -0.10131 D43 0.07857 -0.00000 0.00000 0.00001 0.00001 0.07858 D44 2.67211 -0.00000 0.00000 0.00000 0.00000 2.67211 D45 -2.39381 -0.00000 0.00000 0.00000 0.00000 -2.39380 D46 0.19973 -0.00000 0.00000 0.00000 0.00000 0.19973 D47 -2.89634 0.00000 0.00000 0.00001 0.00001 -2.89632 D48 0.26215 0.00000 0.00000 0.00001 0.00001 0.26216 D49 -0.27480 0.00000 0.00000 0.00001 0.00001 -0.27479 D50 2.88369 -0.00000 0.00000 0.00001 0.00001 2.88370 D51 2.28130 0.00000 0.00000 0.00002 0.00002 2.28132 D52 -0.84340 0.00000 0.00000 0.00001 0.00001 -0.84339 D53 0.05890 -0.00000 0.00000 -0.00002 -0.00002 0.05888 D54 3.08813 -0.00000 0.00000 -0.00002 -0.00002 3.08811 D55 -2.51432 -0.00000 0.00000 -0.00002 -0.00002 -2.51434 D56 0.51490 -0.00000 0.00000 -0.00001 -0.00001 0.51489 D57 1.21946 -0.00000 0.00000 -0.00003 -0.00003 1.21943 D58 -2.03450 -0.00000 0.00000 -0.00002 -0.00002 -2.03452 D59 -0.22433 -0.00000 0.00000 -0.00001 -0.00001 -0.22434 D60 -2.56577 -0.00000 0.00000 -0.00001 -0.00001 -2.56578 D61 2.28271 0.00000 0.00000 0.00000 0.00000 2.28271 D62 -0.05874 0.00000 0.00000 0.00000 0.00000 -0.05874 D63 3.13203 -0.00000 0.00000 -0.00000 -0.00000 3.13203 D64 -0.20393 0.00000 0.00000 -0.00000 -0.00000 -0.20394 D65 -0.02665 -0.00000 0.00000 0.00000 0.00000 -0.02665 D66 2.92057 0.00000 0.00000 0.00000 0.00000 2.92057 D67 -2.83768 0.00000 0.00000 -0.00000 -0.00000 -2.83769 D68 0.48450 0.00000 0.00000 -0.00001 -0.00001 0.48449 D69 0.49456 -0.00000 0.00000 -0.00000 -0.00000 0.49456 D70 -2.46644 -0.00000 0.00000 -0.00001 -0.00001 -2.46645 D71 -0.25982 0.00000 0.00000 0.00000 0.00000 -0.25981 D72 2.68904 0.00000 0.00000 0.00000 0.00000 2.68904 D73 2.77081 -0.00000 0.00000 0.00001 0.00001 2.77082 D74 -0.25483 0.00000 0.00000 0.00000 0.00000 -0.25482 D75 -0.06910 -0.00000 0.00000 -0.00003 -0.00003 -0.06914 D76 3.05656 -0.00000 0.00000 -0.00003 -0.00003 3.05653 D77 1.26327 -0.00000 0.00000 -0.00003 -0.00003 1.26324 D78 -1.89425 -0.00000 0.00000 -0.00003 -0.00003 -1.89427 D79 -2.68463 -0.00000 0.00000 -0.00003 -0.00003 -2.68466 D80 0.44104 -0.00000 0.00000 -0.00003 -0.00003 0.44101 D81 0.00825 0.00000 0.00000 0.00000 0.00000 0.00826 D82 3.13969 0.00000 0.00000 0.00000 0.00000 3.13970 D83 -3.12139 -0.00000 0.00000 -0.00000 -0.00000 -3.12139 D84 0.01005 0.00000 0.00000 -0.00000 -0.00000 0.01005 D85 -2.95310 0.00000 0.00000 -0.00001 -0.00001 -2.95311 D86 0.18896 -0.00000 0.00000 -0.00001 -0.00001 0.18895 D87 0.19907 -0.00000 0.00000 -0.00001 -0.00001 0.19906 D88 -2.94206 -0.00000 0.00000 -0.00001 -0.00001 -2.94207 D89 -3.13228 -0.00000 0.00000 -0.00000 -0.00000 -3.13229 D90 0.02182 -0.00000 0.00000 -0.00000 -0.00000 0.02182 D91 0.00885 -0.00000 0.00000 -0.00000 -0.00000 0.00885 D92 -3.12023 0.00000 0.00000 -0.00000 -0.00000 -3.12023 D93 3.13425 0.00000 0.00000 0.00000 0.00000 3.13425 D94 -0.00632 0.00000 0.00000 0.00000 0.00000 -0.00632 D95 -0.00689 0.00000 0.00000 0.00000 0.00000 -0.00689 D96 3.13573 -0.00000 0.00000 0.00000 0.00000 3.13573 D97 -0.00478 -0.00000 0.00000 0.00000 0.00000 -0.00478 D98 -3.14010 0.00000 0.00000 0.00000 0.00000 -3.14010 D99 3.12451 -0.00000 0.00000 0.00000 0.00000 3.12451 D100 -0.01082 -0.00000 0.00000 0.00000 0.00000 -0.01082 D101 -0.00135 0.00000 0.00000 0.00000 0.00000 -0.00135 D102 -3.13954 0.00000 0.00000 0.00000 0.00000 -3.13954 D103 3.13399 -0.00000 0.00000 0.00000 0.00000 3.13399 D104 -0.00420 0.00000 0.00000 0.00000 0.00000 -0.00420 D105 0.00328 -0.00000 0.00000 -0.00000 -0.00000 0.00328 D106 -3.14003 0.00000 0.00000 0.00000 0.00000 -3.14003 D107 3.14146 -0.00000 0.00000 -0.00000 -0.00000 3.14146 D108 -0.00185 -0.00000 0.00000 -0.00000 -0.00000 -0.00185 D109 0.00090 -0.00000 0.00000 -0.00000 -0.00000 0.00090 D110 3.14146 0.00000 0.00000 0.00000 0.00000 3.14146 D111 -3.13897 -0.00000 0.00000 -0.00000 -0.00000 -3.13897 D112 0.00159 0.00000 0.00000 -0.00000 -0.00000 0.00159 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000207 0.000006 NO RMS Displacement 0.000039 0.000004 NO Predicted change in Energy=-1.546142D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.698630 5.255615 7.297032 2 9 0 -1.098340 8.020868 3.889217 3 9 0 3.916403 9.708279 4.006359 4 8 0 3.114788 5.639114 4.848446 5 1 0 3.293427 5.419489 3.912404 6 7 0 5.245554 7.458536 0.932354 7 7 0 4.379173 6.034000 2.446615 8 7 0 4.970321 7.082084 3.068860 9 7 0 2.057547 7.509882 8.469824 10 7 0 -0.507700 9.397693 15.390486 11 6 0 4.568128 6.309405 1.168452 12 6 0 5.475820 7.918197 2.150799 13 6 0 4.955346 7.170360 4.518992 14 6 0 3.553390 6.928331 5.047698 15 6 0 2.441478 8.032682 4.942334 16 6 0 1.081358 7.560692 4.600094 17 6 0 0.136005 8.437681 4.212810 18 6 0 0.376380 9.857401 4.376355 19 6 0 1.664960 10.258637 4.339086 20 6 0 2.680460 9.398548 4.454185 21 6 0 3.101078 7.551029 6.299584 22 6 0 2.320461 6.882260 7.360416 23 6 0 1.044213 5.475814 8.866493 24 6 0 1.333872 6.725485 9.339877 25 6 0 0.939465 7.282818 10.648348 26 6 0 0.403383 6.470795 11.655540 27 6 0 0.027333 7.009766 12.875255 28 6 0 0.189751 8.380486 13.107044 29 6 0 0.730880 9.201244 12.111664 30 6 0 1.101388 8.651350 10.894498 31 6 0 -0.195968 8.943281 14.369972 32 1 0 4.204415 5.657426 0.387763 33 1 0 5.989644 8.831485 2.410309 34 1 0 0.851258 6.506412 4.679746 35 1 0 -0.454238 10.488459 4.687123 36 1 0 3.741215 8.326387 6.707728 37 1 0 0.481632 4.685473 9.341285 38 1 0 0.286141 5.404485 11.497225 39 1 0 -0.385534 6.374023 13.650078 40 1 0 0.857270 10.262451 12.293542 41 1 0 1.520988 9.280572 10.118842 42 1 0 5.341388 8.145042 4.803996 43 1 0 5.601835 6.391960 4.932268 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.204120 0.000000 3 F 5.964332 5.292328 0.000000 4 O 2.854496 4.933895 4.231997 0.000000 5 H 3.745122 5.104442 4.334819 0.977917 0.000000 6 N 7.612007 7.021699 4.034538 4.815209 4.104779 7 N 5.596224 6.002657 4.018368 2.742880 1.924839 8 N 5.649547 6.195398 2.981032 2.948236 2.507542 9 N 2.566316 5.585937 5.311385 4.210927 5.164031 10 N 9.355678 11.598435 12.217508 11.763671 12.728749 11 C 6.848648 6.514640 4.475579 4.012959 3.153741 12 C 6.916662 6.800899 3.013184 4.248057 3.756279 13 C 4.689344 6.145495 2.789844 2.416797 2.489071 14 C 3.361192 4.916738 2.990699 1.376282 1.906064 15 C 3.715982 3.693171 2.420553 2.488238 2.935193 16 C 3.601094 2.338417 3.605846 2.808732 3.154507 17 C 4.698911 1.342407 3.993551 4.136321 4.378246 18 C 5.608487 2.405193 3.562429 5.051306 5.330992 19 C 5.812126 3.584106 2.341495 4.868412 5.123604 20 C 5.119537 4.061591 1.350569 3.804921 4.062286 21 C 2.868918 4.864744 3.252285 2.400293 3.206102 22 C 1.742603 5.003384 4.667238 2.913136 3.869774 23 C 1.714631 5.986745 7.055788 4.523124 5.441060 24 C 2.542986 6.107648 6.634224 4.952253 5.916328 25 C 3.989636 7.098113 7.672094 6.408795 7.374691 26 C 4.706477 8.060625 9.018458 7.374276 8.331492 27 C 6.081682 9.112538 10.053067 8.708659 9.671042 28 C 6.767405 9.314335 9.923378 9.180163 10.146020 29 C 6.299620 8.505761 8.723566 8.433630 9.385957 30 C 4.982918 7.369550 7.515841 7.048552 7.999975 31 C 8.198468 10.559893 11.175924 10.608397 11.573838 32 H 7.360598 6.779768 5.439357 4.591874 3.648233 33 H 7.421571 7.285863 2.759434 4.939691 4.600826 34 H 3.022038 2.592189 4.483360 2.429862 2.781080 35 H 6.231302 2.672177 4.491618 6.023298 6.351350 36 H 3.734845 5.608800 3.039360 3.327277 4.057636 37 H 2.446451 6.583784 8.092445 5.294199 6.157737 38 H 4.433837 8.163579 9.370939 7.229284 8.159258 39 H 6.779069 9.924444 11.073629 9.500583 10.453143 40 H 7.123301 8.915256 8.851147 9.049922 9.981615 41 H 4.918785 6.874297 6.579011 6.601324 7.521262 42 H 5.275765 6.505562 2.260645 3.352521 3.523879 43 H 4.703020 6.973783 3.833531 2.599848 2.704547 6 7 8 9 10 6 N 0.000000 7 N 2.252311 0.000000 8 N 2.186807 1.354668 0.000000 9 N 8.184099 6.621723 6.151234 0.000000 10 N 15.681130 14.238671 13.681858 7.618392 0.000000 11 C 1.354677 1.321081 2.090537 7.813718 15.413235 12 C 1.322467 2.200077 1.340690 7.195928 14.604134 13 C 3.609881 2.432701 1.452894 4.911373 12.369126 14 C 4.481137 2.871824 2.438675 3.779774 11.382595 15 C 4.926705 3.738717 3.287642 3.586629 10.941882 16 C 5.550070 4.224197 4.206873 3.991282 11.060391 17 C 6.150415 5.186675 5.149454 4.761859 11.237278 18 C 6.428418 5.862136 5.524149 5.009357 11.059115 19 C 5.680409 5.366186 4.757035 4.977226 11.295801 20 C 4.769345 4.270380 3.539576 4.481120 11.391534 21 C 5.780526 4.333621 3.761855 2.408442 9.953791 22 C 7.085777 5.394745 5.047687 1.301468 8.877383 23 C 9.194184 7.255919 7.183800 2.306864 7.768659 24 C 9.301884 7.567632 7.257863 1.376944 6.866000 25 C 10.628914 8.981066 8.587009 2.459193 5.390256 26 C 11.807158 10.040019 9.744828 3.736944 4.831834 27 C 13.040863 11.342273 10.981974 4.876445 3.509251 28 C 13.214924 11.691962 11.193964 5.074488 2.595237 29 C 12.181801 10.805306 10.209604 4.228919 3.510462 30 C 10.855470 9.431920 8.869716 2.845388 4.833229 31 C 14.573407 13.098178 12.564622 6.476474 1.159791 32 H 2.150476 2.100290 3.131221 8.565065 16.164013 33 H 2.150119 3.228136 2.129111 7.343415 14.526565 34 H 5.853146 4.201931 4.460161 4.102045 11.177040 35 H 7.467688 6.944346 6.606665 5.430452 10.758931 36 H 6.030849 4.880482 4.037370 2.570291 9.725804 37 H 10.054599 8.034041 8.076843 3.349663 7.731535 38 H 11.850375 9.953026 9.787401 4.090933 5.633239 39 H 13.950836 12.179312 11.880603 5.838995 3.490920 40 H 12.497823 11.280318 10.588989 4.861906 3.493138 41 H 10.078877 8.807525 8.150674 2.478407 5.649737 42 H 3.933203 3.307507 2.068397 4.962392 12.159553 43 H 4.154977 2.793118 2.085035 5.130890 12.479390 11 12 13 14 15 11 C 0.000000 12 C 2.092158 0.000000 13 C 3.480992 2.537418 0.000000 14 C 4.057254 3.614913 1.517758 0.000000 15 C 4.662029 4.124682 2.691162 1.570682 0.000000 16 C 5.049698 5.043624 3.894447 2.590592 1.479807 17 C 5.782853 5.747640 4.992584 3.828014 2.451823 18 C 6.360005 5.892190 5.311071 4.373048 2.813283 19 C 5.837614 4.978846 4.516245 3.893487 2.433467 20 C 4.888981 3.912935 3.184985 2.686306 1.470031 21 C 5.479268 4.794437 2.598793 1.469543 1.584042 22 C 6.612155 6.178152 3.885783 2.621240 2.680529 23 C 8.507214 8.408622 6.088449 4.794681 4.887632 24 C 8.798052 8.382191 6.045983 4.836342 4.719527 25 C 10.197213 9.653525 7.328639 6.190762 5.947851 26 C 11.284953 10.870358 8.493531 7.334539 7.187521 27 C 12.576111 12.063383 9.702486 8.585474 8.354980 28 C 12.883693 12.173559 9.895955 8.853015 8.476658 29 C 11.951615 11.107632 8.922963 7.939289 7.462639 30 C 10.587680 9.804358 7.595617 6.570097 6.132442 31 C 14.279848 13.510298 11.257046 10.248049 9.831870 32 H 1.080203 3.136216 4.463174 4.873810 5.430829 33 H 3.150208 1.079563 2.876744 4.063638 4.431560 34 H 5.116944 5.456673 4.160554 2.759514 2.219742 35 H 7.420896 6.942966 6.348359 5.372673 3.805410 36 H 5.952779 4.892962 2.757005 2.178426 2.211830 37 H 9.280722 9.332498 7.031593 5.735939 5.864775 38 H 11.217746 10.982130 8.579948 7.388736 7.383731 39 H 13.428847 12.998976 10.608294 9.477517 9.304191 40 H 12.375972 11.388668 9.316592 8.419482 7.843586 41 H 9.910720 8.999248 6.899719 5.948125 5.403773 42 H 4.145441 2.666268 1.086398 2.176399 2.905381 43 H 3.904060 3.175193 1.093001 2.120648 3.560889 16 17 18 19 20 16 C 0.000000 17 C 1.346399 0.000000 18 C 2.412866 1.449182 0.000000 19 C 2.772656 2.381076 1.350118 0.000000 20 C 2.440518 2.730526 2.350614 1.335755 0.000000 21 C 2.639626 3.732618 4.054891 3.638287 2.644947 22 C 3.100810 4.135046 4.640640 4.577995 3.861021 23 C 4.748711 5.590552 6.309172 6.614994 6.126468 24 C 4.819427 5.536543 5.946616 6.131940 5.729620 25 C 6.056296 6.587519 6.803193 7.013461 6.773111 26 C 7.171251 7.702880 8.028472 8.334856 8.100391 27 C 8.360191 8.780018 8.970071 9.279180 9.146572 28 C 8.592742 8.894580 8.856695 9.087397 9.061570 29 C 7.696618 7.957940 7.771179 7.899593 7.904225 30 C 6.388228 6.754448 6.668312 6.773065 6.673036 31 C 9.949554 10.175155 10.051646 10.286491 10.334599 32 H 5.578498 6.238009 6.942802 6.575175 5.731860 33 H 5.522802 6.137522 6.035444 4.945689 3.930610 34 H 1.082034 2.111733 3.398041 3.854523 3.429476 35 H 3.307182 2.186104 1.088457 2.159849 3.326935 36 H 3.478972 4.385719 4.370517 3.695253 2.711676 37 H 5.577226 6.363944 7.170108 7.581717 7.136643 38 H 7.269939 7.892117 8.399011 8.758018 8.443323 39 H 9.244575 9.674333 9.935612 10.295112 10.154434 40 H 8.157136 8.315542 7.942115 7.995359 8.094805 41 H 5.797226 6.124529 5.883793 5.863695 5.783306 42 H 4.304752 5.247013 5.269379 4.266093 2.962125 43 H 4.680917 5.880297 6.294737 5.549959 4.219309 21 22 23 24 25 21 C 0.000000 22 C 1.477153 0.000000 23 C 3.889246 2.423874 0.000000 24 C 3.612191 2.217251 1.367359 0.000000 25 C 4.863770 3.588606 2.539929 1.475897 0.000000 26 C 6.093499 4.721502 3.029758 2.508580 1.400429 27 C 7.278759 5.973956 4.411035 3.779784 2.421913 28 C 7.450191 6.309385 5.210518 4.270784 2.795020 29 C 6.490095 5.520762 4.950570 3.765075 2.421810 30 C 5.130566 4.135886 3.768302 2.485931 1.399889 31 C 8.828366 7.727490 6.621908 5.706215 4.230465 32 H 6.304975 7.325803 9.050343 9.461559 10.889508 33 H 5.010972 6.462658 8.797735 8.609899 9.786111 34 H 2.962565 3.079904 4.316042 4.690173 6.019534 35 H 4.885571 5.277322 6.696201 6.245433 6.910481 36 H 1.085143 2.128390 4.478822 3.909781 4.946445 37 H 4.932024 3.482960 1.080076 2.210874 2.943506 38 H 6.288640 4.841019 2.738706 2.738052 2.162304 39 H 8.220194 6.865899 5.072834 4.653786 3.404691 40 H 6.950829 6.156489 5.889950 4.632648 3.404650 41 H 4.480484 3.741653 4.033841 2.677736 2.146991 42 H 2.758372 4.154022 6.488017 6.216875 7.367279 43 H 3.076813 4.111413 6.090104 6.144409 7.429999 26 27 28 29 30 26 C 0.000000 27 C 1.385499 0.000000 28 C 2.408199 1.399635 0.000000 29 C 2.787589 2.425000 1.399015 0.000000 30 C 2.412719 2.787793 2.408279 1.386057 0.000000 31 C 3.720289 2.454083 1.435446 2.454699 3.721193 32 H 11.919405 13.236854 13.612960 12.730826 11.357105 33 H 11.056830 12.181253 12.176301 11.041179 9.793313 34 H 6.990248 8.252187 8.658470 7.906328 6.579245 35 H 8.089250 8.909474 8.703639 7.627925 6.657811 36 H 6.250215 7.318798 7.318952 6.247401 4.960174 37 H 2.923915 4.254136 5.283868 5.303708 4.304039 38 H 1.084356 2.131403 3.384877 3.871783 3.401476 39 H 2.147077 1.083965 2.156788 3.406799 3.871741 40 H 3.871655 3.406926 2.156191 1.084074 2.147689 41 H 3.391951 3.871096 3.392890 2.145205 1.083341 42 H 8.609916 9.730018 9.774221 8.704847 7.438290 43 H 8.498971 9.723570 10.003592 9.119321 7.804297 31 32 33 34 35 31 C 0.000000 32 H 15.022063 0.000000 33 H 13.465060 4.165620 0.000000 34 H 10.046666 5.512309 6.079418 0.000000 35 H 9.808763 7.970347 7.032288 4.190594 0.000000 36 H 8.636663 6.876035 4.876307 3.972010 5.134124 37 H 6.623879 9.745222 9.775789 5.018206 7.497448 38 H 4.583469 11.782910 11.262607 6.929041 8.530676 39 H 2.674934 14.052407 13.153496 9.056161 9.862447 40 H 2.676019 13.196864 11.227967 8.489862 7.721965 41 H 4.597153 10.724824 8.921437 6.142334 5.904581 42 H 11.081849 5.194618 2.573166 4.781402 6.252563 43 H 11.366355 4.810909 3.530150 4.758661 7.315561 36 37 38 39 40 36 H 0.000000 37 H 5.551284 0.000000 38 H 6.588954 2.281068 0.000000 39 H 8.308912 4.708384 2.454777 0.000000 40 H 6.577751 6.321362 4.955820 4.301701 0.000000 41 H 4.180379 4.774913 4.295211 4.955047 2.476678 42 H 2.493518 7.494854 8.824142 10.685847 8.982429 43 H 3.218101 6.969075 8.504726 10.575875 9.574965 41 42 43 41 H 0.000000 42 H 6.643227 0.000000 43 H 7.204022 1.776959 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3249914 0.0642611 0.0618947 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.0083170836 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2862.9741960109 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ 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-94797.chk" B after Tr= -0.000019 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= 36561243. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 370. Iteration 1 A*A^-1 deviation from orthogonality is 2.70D-15 for 3459 2684. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 370. Iteration 1 A^-1*A deviation from orthogonality is 2.64D-15 for 3428 2686. Error on total polarization charges = 0.00838 SCF Done: E(RwB97XD) = -1754.31092692 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 0.000001592 -0.000000315 0.000000125 2 9 -0.000000153 -0.000002426 -0.000000151 3 9 -0.000001319 0.000001114 -0.000000074 4 8 0.000001524 0.000000605 0.000000046 5 1 0.000001651 0.000000602 0.000000227 6 7 0.000000441 0.000001862 0.000000156 7 7 0.000001185 0.000001322 0.000000165 8 7 0.000000495 0.000001783 0.000000111 9 7 0.000000022 0.000000006 -0.000000072 10 7 -0.000001640 -0.000001394 -0.000000206 11 6 0.000001140 0.000001314 0.000000216 12 6 -0.000000006 0.000002065 0.000000067 13 6 0.000000425 0.000001848 0.000000205 14 6 0.000000208 0.000000714 0.000000155 15 6 0.000000014 0.000000162 0.000000054 16 6 0.000000056 -0.000000827 -0.000000085 17 6 -0.000000436 -0.000001715 -0.000000170 18 6 -0.000001345 -0.000001164 -0.000000178 19 6 -0.000001909 -0.000000624 -0.000000141 20 6 -0.000001291 0.000000197 -0.000000114 21 6 0.000000159 0.000000707 -0.000000011 22 6 0.000000499 0.000000180 0.000000064 23 6 0.000001459 -0.000000726 0.000000079 24 6 0.000000424 -0.000000469 0.000000022 25 6 0.000000071 -0.000000645 -0.000000031 26 6 0.000000575 -0.000000990 -0.000000020 27 6 0.000000151 -0.000001164 -0.000000024 28 6 -0.000000825 -0.000001053 -0.000000140 29 6 -0.000001336 -0.000000692 -0.000000159 30 6 -0.000000905 -0.000000520 -0.000000084 31 6 -0.000001235 -0.000001261 -0.000000178 32 1 0.000001609 0.000001075 0.000000195 33 1 -0.000000678 0.000002392 0.000000099 34 1 0.000000852 -0.000001038 -0.000000007 35 1 -0.000001917 -0.000001985 -0.000000247 36 1 -0.000000539 0.000001058 0.000000072 37 1 0.000001905 -0.000001031 0.000000093 38 1 0.000001325 -0.000001054 0.000000038 39 1 0.000000559 -0.000001408 -0.000000052 40 1 -0.000002107 -0.000000625 -0.000000203 41 1 -0.000001329 -0.000000272 -0.000000124 42 1 -0.000000285 0.000002086 0.000000092 43 1 0.000000916 0.000002302 0.000000189 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002426 RMS 0.000000965 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000183 RMS 0.000000035 Search for a local minimum. Step number 41 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 41 DE= -4.55D-12 DEPred=-1.55D-11 R= 2.94D-01 Trust test= 2.94D-01 RLast= 1.15D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 -1 -1 -1 -1 0 -1 -1 0 -1 -1 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 -1 1 ITU= 0 Eigenvalues --- 0.00190 0.00243 0.00326 0.00920 0.01121 Eigenvalues --- 0.01222 0.01532 0.01549 0.01652 0.01804 Eigenvalues --- 0.01855 0.01910 0.01951 0.02050 0.02101 Eigenvalues --- 0.02107 0.02152 0.02158 0.02164 0.02193 Eigenvalues --- 0.02209 0.02214 0.02226 0.02237 0.02375 Eigenvalues --- 0.02443 0.02507 0.02530 0.02585 0.02592 Eigenvalues --- 0.02881 0.03342 0.04657 0.05181 0.05288 Eigenvalues --- 0.05584 0.05841 0.06525 0.06700 0.06962 Eigenvalues --- 0.08028 0.08149 0.09218 0.10058 0.12067 Eigenvalues --- 0.13018 0.15239 0.15849 0.15902 0.15957 Eigenvalues --- 0.15984 0.16000 0.16006 0.16008 0.16100 Eigenvalues --- 0.16566 0.17674 0.18751 0.20519 0.20696 Eigenvalues --- 0.22005 0.22590 0.22813 0.22913 0.23769 Eigenvalues --- 0.23938 0.24157 0.24551 0.24643 0.24977 Eigenvalues --- 0.24999 0.25197 0.25368 0.25964 0.28124 Eigenvalues --- 0.29123 0.29963 0.30450 0.30972 0.32468 Eigenvalues --- 0.33263 0.33821 0.34374 0.34765 0.34989 Eigenvalues --- 0.35124 0.35151 0.35269 0.35366 0.35397 Eigenvalues --- 0.35431 0.35467 0.35594 0.35743 0.35806 Eigenvalues --- 0.35985 0.36049 0.36596 0.40159 0.41313 Eigenvalues --- 0.42021 0.42542 0.44001 0.45819 0.46408 Eigenvalues --- 0.46624 0.47795 0.48149 0.48901 0.50158 Eigenvalues --- 0.50540 0.51143 0.51537 0.52351 0.53499 Eigenvalues --- 0.54839 0.56367 0.56952 0.58149 0.60395 Eigenvalues --- 0.64374 0.68500 1.28397 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 41 40 39 38 37 36 35 34 33 32 RFO step: Lambda=-1.73880457D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.89847148D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001720 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29304 0.00000 0.00000 0.00000 0.00000 3.29304 R2 3.24018 -0.00000 0.00000 0.00000 0.00000 3.24018 R3 2.53678 -0.00000 0.00000 -0.00000 -0.00000 2.53678 R4 2.55221 0.00000 0.00000 -0.00000 -0.00000 2.55221 R5 1.84800 -0.00000 0.00000 -0.00000 -0.00000 1.84800 R6 2.60080 -0.00000 0.00000 0.00000 0.00000 2.60080 R7 2.55997 0.00000 0.00000 0.00000 0.00000 2.55997 R8 2.49910 -0.00000 0.00000 -0.00000 -0.00000 2.49910 R9 2.55995 0.00000 0.00000 -0.00000 -0.00000 2.55995 R10 2.49648 -0.00000 0.00000 -0.00000 -0.00000 2.49648 R11 2.53354 0.00000 0.00000 -0.00000 -0.00000 2.53354 R12 2.74557 0.00000 0.00000 0.00000 0.00000 2.74557 R13 2.45942 -0.00000 0.00000 -0.00000 -0.00000 2.45942 R14 2.60205 0.00000 0.00000 0.00000 0.00000 2.60205 R15 2.19169 0.00000 0.00000 0.00000 0.00000 2.19169 R16 2.04129 -0.00000 0.00000 0.00000 0.00000 2.04129 R17 2.04008 -0.00000 0.00000 0.00000 0.00000 2.04008 R18 2.86815 0.00000 0.00000 0.00000 0.00000 2.86815 R19 2.05299 -0.00000 0.00000 0.00000 0.00000 2.05300 R20 2.06547 -0.00000 0.00000 0.00000 0.00000 2.06547 R21 2.96816 -0.00000 0.00000 -0.00000 -0.00000 2.96815 R22 2.77703 -0.00000 0.00000 0.00000 0.00000 2.77704 R23 2.79643 0.00000 0.00000 0.00000 0.00000 2.79643 R24 2.77796 -0.00000 0.00000 0.00000 0.00000 2.77796 R25 2.99341 -0.00000 0.00000 -0.00000 -0.00000 2.99340 R26 2.54433 -0.00000 0.00000 -0.00000 -0.00000 2.54433 R27 2.04475 -0.00000 0.00000 0.00000 0.00000 2.04475 R28 2.73856 0.00000 0.00000 0.00000 0.00000 2.73856 R29 2.55135 -0.00000 0.00000 -0.00000 -0.00000 2.55135 R30 2.05689 -0.00000 0.00000 -0.00000 -0.00000 2.05689 R31 2.52421 -0.00000 0.00000 -0.00000 -0.00000 2.52421 R32 2.79141 0.00000 0.00000 0.00000 0.00000 2.79141 R33 2.05062 -0.00000 0.00000 -0.00000 -0.00000 2.05062 R34 2.58393 0.00000 0.00000 -0.00000 -0.00000 2.58393 R35 2.04105 0.00000 0.00000 0.00000 0.00000 2.04105 R36 2.78904 0.00000 0.00000 -0.00000 -0.00000 2.78904 R37 2.64643 0.00000 0.00000 0.00000 0.00000 2.64643 R38 2.64541 0.00000 0.00000 0.00000 0.00000 2.64541 R39 2.61821 0.00000 0.00000 0.00000 0.00000 2.61821 R40 2.04914 -0.00000 0.00000 0.00000 0.00000 2.04914 R41 2.64493 -0.00000 0.00000 -0.00000 -0.00000 2.64493 R42 2.04840 -0.00000 0.00000 -0.00000 -0.00000 2.04840 R43 2.64376 0.00000 0.00000 0.00000 0.00000 2.64376 R44 2.71260 -0.00000 0.00000 0.00000 0.00000 2.71260 R45 2.61927 -0.00000 0.00000 -0.00000 -0.00000 2.61927 R46 2.04860 -0.00000 0.00000 -0.00000 -0.00000 2.04860 R47 2.04722 -0.00000 0.00000 0.00000 0.00000 2.04722 A1 1.55382 0.00000 0.00000 0.00000 0.00000 1.55382 A2 1.86579 0.00000 0.00000 -0.00000 -0.00000 1.86579 A3 1.79398 -0.00000 0.00000 -0.00000 -0.00000 1.79398 A4 1.79334 -0.00000 0.00000 0.00000 0.00000 1.79334 A5 1.90975 0.00000 0.00000 0.00000 0.00000 1.90975 A6 2.09552 -0.00000 0.00000 0.00000 0.00000 2.09552 A7 2.27767 0.00000 0.00000 -0.00000 -0.00000 2.27767 A8 1.94989 0.00000 0.00000 0.00000 0.00000 1.94989 A9 2.00092 0.00000 0.00000 -0.00000 -0.00000 2.00092 A10 2.15845 -0.00000 0.00000 0.00000 0.00000 2.15845 A11 2.12382 -0.00000 0.00000 -0.00000 -0.00000 2.12382 A12 1.92676 0.00000 0.00000 0.00000 0.00000 1.92676 A13 2.21229 0.00000 0.00000 0.00000 0.00000 2.21229 A14 2.14413 -0.00000 0.00000 -0.00000 -0.00000 2.14413 A15 1.92572 0.00000 0.00000 0.00000 0.00000 1.92572 A16 1.88882 -0.00000 0.00000 -0.00000 -0.00000 1.88882 A17 1.90501 -0.00000 0.00000 0.00000 0.00000 1.90501 A18 1.96050 0.00000 0.00000 -0.00000 -0.00000 1.96050 A19 1.87661 -0.00000 0.00000 -0.00000 -0.00000 1.87661 A20 1.90664 0.00000 0.00000 -0.00000 -0.00000 1.90664 A21 1.97503 -0.00000 0.00000 0.00000 0.00000 1.97503 A22 2.00789 0.00000 0.00000 0.00000 0.00000 2.00789 A23 2.00664 0.00000 0.00000 0.00000 0.00000 2.00664 A24 2.11579 0.00000 0.00000 -0.00000 -0.00000 2.11579 A25 2.11004 -0.00000 0.00000 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2.10200 A63 2.07341 0.00000 0.00000 0.00000 0.00000 2.07341 A64 2.08894 -0.00000 0.00000 -0.00000 -0.00000 2.08894 A65 2.09960 0.00000 0.00000 0.00000 0.00000 2.09960 A66 2.09463 0.00000 0.00000 -0.00000 -0.00000 2.09463 A67 2.09625 0.00000 0.00000 0.00000 0.00000 2.09625 A68 2.09265 -0.00000 0.00000 -0.00000 -0.00000 2.09265 A69 2.09428 -0.00000 0.00000 0.00000 0.00000 2.09428 A70 2.08913 -0.00000 0.00000 -0.00000 -0.00000 2.08913 A71 2.09442 0.00000 0.00000 -0.00000 -0.00000 2.09442 A72 2.09963 0.00000 0.00000 0.00000 0.00000 2.09963 A73 2.10754 0.00000 0.00000 0.00000 0.00000 2.10754 A74 2.07912 -0.00000 0.00000 -0.00000 -0.00000 2.07912 A75 2.09653 -0.00000 0.00000 0.00000 0.00000 2.09653 A76 3.14130 0.00000 0.00000 -0.00000 -0.00000 3.14130 A77 3.14161 -0.00000 0.00000 -0.00000 -0.00000 3.14161 D1 0.00755 -0.00000 0.00000 -0.00000 -0.00000 0.00755 D2 3.13403 -0.00000 0.00000 -0.00000 -0.00000 3.13403 D3 -0.00857 0.00000 0.00000 0.00000 0.00000 -0.00857 D4 3.12222 -0.00000 0.00000 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D23 2.27306 0.00000 0.00000 0.00002 0.00002 2.27308 D24 0.12163 0.00000 0.00000 0.00002 0.00002 0.12165 D25 -1.95164 0.00000 0.00000 0.00002 0.00002 -1.95162 D26 -0.00427 0.00000 0.00000 -0.00000 -0.00000 -0.00427 D27 -3.13171 0.00000 0.00000 0.00000 0.00000 -3.13171 D28 -0.00262 0.00000 0.00000 0.00000 0.00000 -0.00262 D29 -3.13488 0.00000 0.00000 0.00000 0.00000 -3.13488 D30 1.17193 -0.00000 0.00000 -0.00000 -0.00000 1.17193 D31 -1.32244 -0.00000 0.00000 -0.00000 -0.00000 -1.32245 D32 -2.62783 -0.00000 0.00000 -0.00000 -0.00000 -2.62783 D33 -3.00211 0.00000 0.00000 -0.00000 -0.00000 -3.00211 D34 0.78670 0.00000 0.00000 -0.00000 -0.00000 0.78669 D35 -0.51869 0.00000 0.00000 -0.00000 -0.00000 -0.51869 D36 -0.90392 0.00000 0.00000 -0.00000 -0.00000 -0.90393 D37 2.88488 0.00000 0.00000 -0.00000 -0.00000 2.88488 D38 1.57949 0.00000 0.00000 -0.00000 -0.00000 1.57949 D39 -0.03446 0.00000 0.00000 0.00000 0.00000 -0.03446 D40 -2.58445 0.00000 0.00000 0.00000 0.00000 -2.58445 D41 2.44868 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0.00000 0.00000 -0.22433 D60 -2.56578 -0.00000 0.00000 0.00000 0.00000 -2.56577 D61 2.28271 -0.00000 0.00000 -0.00000 -0.00000 2.28271 D62 -0.05874 -0.00000 0.00000 -0.00000 -0.00000 -0.05874 D63 3.13203 0.00000 0.00000 0.00000 0.00000 3.13203 D64 -0.20394 -0.00000 0.00000 0.00000 0.00000 -0.20394 D65 -0.02665 0.00000 0.00000 0.00000 0.00000 -0.02665 D66 2.92057 -0.00000 0.00000 0.00000 0.00000 2.92057 D67 -2.83769 -0.00000 0.00000 0.00000 0.00000 -2.83768 D68 0.48449 0.00000 0.00000 0.00001 0.00001 0.48450 D69 0.49456 0.00000 0.00000 0.00000 0.00000 0.49456 D70 -2.46645 0.00000 0.00000 0.00001 0.00001 -2.46644 D71 -0.25981 -0.00000 0.00000 -0.00000 -0.00000 -0.25982 D72 2.68904 -0.00000 0.00000 -0.00000 -0.00000 2.68904 D73 2.77082 -0.00000 0.00000 -0.00001 -0.00001 2.77082 D74 -0.25482 -0.00000 0.00000 -0.00000 -0.00000 -0.25483 D75 -0.06914 0.00000 0.00000 0.00001 0.00001 -0.06912 D76 3.05653 0.00000 0.00000 0.00001 0.00001 3.05654 D77 1.26324 0.00000 0.00000 0.00001 0.00001 1.26325 D78 -1.89427 0.00000 0.00000 0.00001 0.00001 -1.89427 D79 -2.68466 0.00000 0.00000 0.00001 0.00001 -2.68464 D80 0.44101 0.00000 0.00000 0.00001 0.00001 0.44102 D81 0.00826 -0.00000 0.00000 -0.00000 -0.00000 0.00825 D82 3.13970 -0.00000 0.00000 -0.00000 -0.00000 3.13969 D83 -3.12139 0.00000 0.00000 0.00000 0.00000 -3.12139 D84 0.01005 0.00000 0.00000 0.00000 0.00000 0.01005 D85 -2.95311 0.00000 0.00000 0.00000 0.00000 -2.95311 D86 0.18895 0.00000 0.00000 0.00000 0.00000 0.18895 D87 0.19906 0.00000 0.00000 0.00000 0.00000 0.19906 D88 -2.94207 0.00000 0.00000 0.00000 0.00000 -2.94207 D89 -3.13229 0.00000 0.00000 0.00000 0.00000 -3.13229 D90 0.02182 0.00000 0.00000 0.00000 0.00000 0.02182 D91 0.00885 -0.00000 0.00000 -0.00000 -0.00000 0.00885 D92 -3.12023 -0.00000 0.00000 0.00000 0.00000 -3.12023 D93 3.13425 -0.00000 0.00000 -0.00000 -0.00000 3.13425 D94 -0.00632 0.00000 0.00000 -0.00000 -0.00000 -0.00632 D95 -0.00689 -0.00000 0.00000 -0.00000 -0.00000 -0.00689 D96 3.13573 0.00000 0.00000 0.00000 0.00000 3.13573 D97 -0.00478 0.00000 0.00000 0.00000 0.00000 -0.00478 D98 -3.14010 -0.00000 0.00000 -0.00000 -0.00000 -3.14010 D99 3.12451 0.00000 0.00000 0.00000 0.00000 3.12451 D100 -0.01082 -0.00000 0.00000 -0.00000 -0.00000 -0.01082 D101 -0.00135 -0.00000 0.00000 -0.00000 -0.00000 -0.00135 D102 -3.13954 -0.00000 0.00000 -0.00000 -0.00000 -3.13954 D103 3.13399 0.00000 0.00000 0.00000 0.00000 3.13399 D104 -0.00420 0.00000 0.00000 -0.00000 -0.00000 -0.00420 D105 0.00328 -0.00000 0.00000 -0.00000 -0.00000 0.00328 D106 -3.14003 -0.00000 0.00000 -0.00000 -0.00000 -3.14003 D107 3.14146 0.00000 0.00000 0.00000 0.00000 3.14146 D108 -0.00185 -0.00000 0.00000 -0.00000 -0.00000 -0.00185 D109 0.00090 0.00000 0.00000 0.00000 0.00000 0.00090 D110 3.14146 -0.00000 0.00000 -0.00000 -0.00000 3.14146 D111 -3.13897 0.00000 0.00000 0.00000 0.00000 -3.13897 D112 0.00159 -0.00000 0.00000 0.00000 0.00000 0.00159 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000110 0.000006 NO RMS Displacement 0.000017 0.000004 NO Predicted change in Energy=-6.749118D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.698649 5.255607 7.297037 2 9 0 -1.098349 8.020881 3.889258 3 9 0 3.916397 9.708274 4.006335 4 8 0 3.114786 5.639112 4.848441 5 1 0 3.293418 5.419490 3.912396 6 7 0 5.245569 7.458529 0.932348 7 7 0 4.379156 6.034008 2.446605 8 7 0 4.970320 7.082082 3.068852 9 7 0 2.057550 7.509880 8.469821 10 7 0 -0.507726 9.397702 15.390470 11 6 0 4.568122 6.309410 1.168443 12 6 0 5.475837 7.918186 2.150794 13 6 0 4.955346 7.170357 4.518985 14 6 0 3.553390 6.928328 5.047693 15 6 0 2.441482 8.032681 4.942336 16 6 0 1.081357 7.560696 4.600106 17 6 0 0.136001 8.437689 4.212840 18 6 0 0.376381 9.857408 4.376393 19 6 0 1.664961 10.258637 4.339107 20 6 0 2.680462 9.398547 4.454186 21 6 0 3.101086 7.551026 6.299583 22 6 0 2.320470 6.882256 7.360416 23 6 0 1.044230 5.475807 8.866497 24 6 0 1.333879 6.725482 9.339876 25 6 0 0.939466 7.282817 10.648344 26 6 0 0.403391 6.470795 11.655540 27 6 0 0.027335 7.009768 12.875252 28 6 0 0.189739 8.380491 13.107034 29 6 0 0.730861 9.201248 12.111651 30 6 0 1.101375 8.651352 10.894488 31 6 0 -0.195987 8.943288 14.369959 32 1 0 4.204401 5.657437 0.387753 33 1 0 5.989676 8.831466 2.410306 34 1 0 0.851256 6.506415 4.679752 35 1 0 -0.454230 10.488466 4.687181 36 1 0 3.741225 8.326380 6.707727 37 1 0 0.481652 4.685464 9.341291 38 1 0 0.286159 5.404482 11.497229 39 1 0 -0.385528 6.374025 13.650078 40 1 0 0.857240 10.262458 12.293524 41 1 0 1.520970 9.280575 10.118828 42 1 0 5.341388 8.145039 4.803989 43 1 0 5.601835 6.391956 4.932259 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.204123 0.000000 3 F 5.964341 5.292323 0.000000 4 O 2.854495 4.933899 4.231997 0.000000 5 H 3.745121 5.104448 4.334812 0.977917 0.000000 6 N 7.612015 7.021742 4.034532 4.815215 4.104785 7 N 5.596223 6.002664 4.018349 2.742879 1.924838 8 N 5.649547 6.195414 2.981025 2.948237 2.507544 9 N 2.566316 5.585909 5.311398 4.210928 5.164031 10 N 9.355678 11.598377 12.217522 11.763672 12.728749 11 C 6.848652 6.514665 4.475562 4.012963 3.153745 12 C 6.916668 6.800936 3.013188 4.248063 3.756285 13 C 4.689340 6.145500 2.789847 2.416797 2.489073 14 C 3.361191 4.916739 2.990702 1.376282 1.906063 15 C 3.715986 3.693172 2.420554 2.488238 2.935190 16 C 3.601100 2.338417 3.605843 2.808734 3.154508 17 C 4.698913 1.342407 3.993547 4.136324 4.378250 18 C 5.608486 2.405194 3.562429 5.051307 5.330995 19 C 5.812125 3.584104 2.341495 4.868411 5.123602 20 C 5.119542 4.061591 1.350569 3.804921 4.062283 21 C 2.868918 4.864739 3.252297 2.400295 3.206103 22 C 1.742603 5.003372 4.667249 2.913137 3.869774 23 C 1.714631 5.986731 7.055799 4.523124 5.441060 24 C 2.542986 6.107620 6.634237 4.952254 5.916328 25 C 3.989636 7.098075 7.672108 6.408796 7.374691 26 C 4.706477 8.060591 9.018471 7.374277 8.331493 27 C 6.081682 9.112497 10.053081 8.708660 9.671043 28 C 6.767405 9.314284 9.923392 9.180165 10.146019 29 C 6.299620 8.505705 8.723581 8.433631 9.385956 30 C 4.982918 7.369499 7.515855 7.048553 7.999974 31 C 8.198467 10.559838 11.175939 10.608398 11.573838 32 H 7.360602 6.779792 5.439335 4.591877 3.648236 33 H 7.421578 7.285907 2.759454 4.939698 4.600833 34 H 3.022048 2.592190 4.483356 2.429864 2.781078 35 H 6.231295 2.672180 4.491618 6.023297 6.351352 36 H 3.734843 5.608795 3.039380 3.327278 4.057637 37 H 2.446451 6.583773 8.092456 5.294199 6.157737 38 H 4.433837 8.163555 9.370952 7.229286 8.159260 39 H 6.779070 9.924407 11.073642 9.500585 10.453144 40 H 7.123300 8.915193 8.851161 9.049923 9.981613 41 H 4.918785 6.874242 6.579025 6.601325 7.521260 42 H 5.275761 6.505564 2.260654 3.352522 3.523881 43 H 4.703011 6.973788 3.833536 2.599848 2.704552 6 7 8 9 10 6 N 0.000000 7 N 2.252311 0.000000 8 N 2.186807 1.354668 0.000000 9 N 8.184107 6.621720 6.151236 0.000000 10 N 15.681138 14.238669 13.681862 7.618392 0.000000 11 C 1.354677 1.321081 2.090537 7.813720 15.413236 12 C 1.322467 2.200077 1.340690 7.195937 14.604144 13 C 3.609881 2.432702 1.452894 4.911375 12.369131 14 C 4.481144 2.871821 2.438676 3.779775 11.382596 15 C 4.926719 3.738709 3.287643 3.586624 10.941874 16 C 5.550094 4.224194 4.206880 3.991270 11.060368 17 C 6.150452 5.186678 5.149467 4.761835 11.237234 18 C 6.428457 5.862139 5.524162 5.009329 11.059063 19 C 5.680437 5.366182 4.757041 4.977207 11.295769 20 C 4.769359 4.270370 3.539577 4.481117 11.391526 21 C 5.780534 4.333617 3.761856 2.408442 9.953792 22 C 7.085785 5.394743 5.047688 1.301468 8.877383 23 C 9.194192 7.255917 7.183800 2.306864 7.768658 24 C 9.301892 7.567630 7.257865 1.376944 6.866000 25 C 10.628922 8.981064 8.587012 2.459193 5.390256 26 C 11.807165 10.040018 9.744830 3.736944 4.831834 27 C 13.040871 11.342272 10.981977 4.876445 3.509251 28 C 13.214931 11.691960 11.193967 5.074488 2.595237 29 C 12.181809 10.805303 10.209607 4.228919 3.510462 30 C 10.855478 9.431917 8.869719 2.845389 4.833229 31 C 14.573415 13.098176 12.564626 6.476474 1.159791 32 H 2.150476 2.100290 3.131220 8.565065 16.164011 33 H 2.150119 3.228136 2.129111 7.343427 14.526580 34 H 5.853165 4.201927 4.460165 4.102037 11.177023 35 H 7.467731 6.944349 6.606676 5.430412 10.758858 36 H 6.030855 4.880479 4.037370 2.570294 9.725808 37 H 10.054607 8.034040 8.076844 3.349663 7.731534 38 H 11.850383 9.953026 9.787402 4.090932 5.633239 39 H 13.950844 12.179311 11.880605 5.838995 3.490920 40 H 12.497830 11.280314 10.588993 4.861906 3.493138 41 H 10.078885 8.807521 8.150678 2.478408 5.649737 42 H 3.933202 3.307506 2.068397 4.962393 12.159560 43 H 4.154972 2.793125 2.085035 5.130892 12.479399 11 12 13 14 15 11 C 0.000000 12 C 2.092157 0.000000 13 C 3.480992 2.537418 0.000000 14 C 4.057256 3.614920 1.517758 0.000000 15 C 4.662031 4.124697 2.691160 1.570680 0.000000 16 C 5.049709 5.043648 3.894449 2.590592 1.479808 17 C 5.782873 5.747674 4.992588 3.828015 2.451823 18 C 6.360025 5.892225 5.311073 4.373046 2.813283 19 C 5.837624 4.978875 4.516244 3.893484 2.433465 20 C 4.888981 3.912953 3.184985 2.686305 1.470031 21 C 5.479270 4.794445 2.598791 1.469544 1.584042 22 C 6.612158 6.178160 3.885782 2.621241 2.680528 23 C 8.507217 8.408628 6.088447 4.794681 4.887633 24 C 8.798054 8.382199 6.045984 4.836342 4.719524 25 C 10.197215 9.653534 7.328641 6.190763 5.947846 26 C 11.284956 10.870366 8.493533 7.334540 7.187518 27 C 12.576114 12.063391 9.702489 8.585475 8.354976 28 C 12.883694 12.173568 9.895960 8.853016 8.476651 29 C 11.951615 11.107642 8.922969 7.939291 7.462630 30 C 10.587681 9.804368 7.595622 6.570098 6.132434 31 C 14.279849 13.510308 11.257051 10.248050 9.831863 32 H 1.080203 3.136216 4.463174 4.873810 5.430829 33 H 3.150208 1.079563 2.876743 4.063648 4.431582 34 H 5.116952 5.456691 4.160555 2.759514 2.219742 35 H 7.420920 6.943003 6.348358 5.372668 3.805408 36 H 5.952781 4.892968 2.757004 2.178427 2.211831 37 H 9.280727 9.332504 7.031590 5.735939 5.864776 38 H 11.217751 10.982136 8.579948 7.388736 7.383730 39 H 13.428851 12.998983 10.608295 9.477518 9.304187 40 H 12.375971 11.388679 9.316599 8.419484 7.843576 41 H 9.910720 8.999258 6.899725 5.948126 5.403763 42 H 4.145440 2.666268 1.086398 2.176399 2.905378 43 H 3.904061 3.175186 1.093001 2.120648 3.560886 16 17 18 19 20 16 C 0.000000 17 C 1.346399 0.000000 18 C 2.412866 1.449183 0.000000 19 C 2.772653 2.381074 1.350117 0.000000 20 C 2.440517 2.730526 2.350616 1.335754 0.000000 21 C 2.639625 3.732612 4.054883 3.638280 2.644948 22 C 3.100805 4.135035 4.640625 4.577985 3.861022 23 C 4.748709 5.590541 6.309159 6.614986 6.126470 24 C 4.819416 5.536521 5.946590 6.131924 5.729619 25 C 6.056281 6.587488 6.803158 7.013438 6.773107 26 C 7.171239 7.702854 8.028441 8.334837 8.100388 27 C 8.360176 8.779986 8.970033 9.279157 9.146568 28 C 8.592722 8.894541 8.856648 9.087368 9.061563 29 C 7.696595 7.957895 7.771127 7.899560 7.904217 30 C 6.388206 6.754407 6.668264 6.773035 6.673028 31 C 9.949533 10.175113 10.051596 10.286460 10.334591 32 H 5.578505 6.238026 6.942820 6.575181 5.731856 33 H 5.522832 6.137564 6.035490 4.945730 3.930639 34 H 1.082034 2.111733 3.398041 3.854520 3.429475 35 H 3.307181 2.186105 1.088457 2.159849 3.326936 36 H 3.478971 4.385714 4.370508 3.695247 2.711680 37 H 5.577225 6.363936 7.170097 7.581710 7.136646 38 H 7.269932 7.892099 8.398988 8.758004 8.443323 39 H 9.244563 9.674305 9.935577 10.295091 10.154431 40 H 8.157109 8.315493 7.942056 7.995322 8.094795 41 H 5.797201 6.124483 5.883739 5.863661 5.783296 42 H 4.304752 5.247014 5.269378 4.266091 2.962124 43 H 4.680919 5.880300 6.294737 5.549957 4.219309 21 22 23 24 25 21 C 0.000000 22 C 1.477153 0.000000 23 C 3.889247 2.423875 0.000000 24 C 3.612191 2.217251 1.367359 0.000000 25 C 4.863770 3.588606 2.539929 1.475897 0.000000 26 C 6.093499 4.721502 3.029758 2.508580 1.400429 27 C 7.278759 5.973956 4.411035 3.779784 2.421913 28 C 7.450191 6.309385 5.210518 4.270784 2.795020 29 C 6.490095 5.520762 4.950570 3.765075 2.421810 30 C 5.130566 4.135886 3.768302 2.485931 1.399889 31 C 8.828367 7.727490 6.621908 5.706215 4.230465 32 H 6.304976 7.325805 9.050347 9.461561 10.889509 33 H 5.010983 6.462668 8.797744 8.609910 9.786123 34 H 2.962566 3.079903 4.316042 4.690167 6.019524 35 H 4.885556 5.277299 6.696179 6.245394 6.910429 36 H 1.085143 2.128390 4.478822 3.909783 4.946448 37 H 4.932025 3.482960 1.080076 2.210874 2.943505 38 H 6.288640 4.841018 2.738706 2.738052 2.162304 39 H 8.220194 6.865899 5.072834 4.653786 3.404691 40 H 6.950830 6.156489 5.889950 4.632648 3.404650 41 H 4.480485 3.741653 4.033841 2.677736 2.146991 42 H 2.758371 4.154021 6.488015 6.216876 7.367281 43 H 3.076810 4.111410 6.090100 6.144409 7.430003 26 27 28 29 30 26 C 0.000000 27 C 1.385499 0.000000 28 C 2.408199 1.399635 0.000000 29 C 2.787589 2.425000 1.399015 0.000000 30 C 2.412719 2.787793 2.408279 1.386057 0.000000 31 C 3.720289 2.454083 1.435446 2.454699 3.721193 32 H 11.919407 13.236855 13.612959 12.730824 11.357103 33 H 11.056840 12.181264 12.176315 11.041194 9.793328 34 H 6.990241 8.252177 8.658455 7.906310 6.579229 35 H 8.089204 8.909419 8.703573 7.627851 6.657743 36 H 6.250216 7.318799 7.318956 6.247406 4.960180 37 H 2.923915 4.254136 5.283867 5.303707 4.304038 38 H 1.084356 2.131403 3.384877 3.871783 3.401476 39 H 2.147077 1.083965 2.156788 3.406799 3.871741 40 H 3.871655 3.406926 2.156191 1.084074 2.147689 41 H 3.391951 3.871096 3.392890 2.145205 1.083341 42 H 8.609917 9.730021 9.774226 8.704853 7.438296 43 H 8.498973 9.723573 10.003599 9.119330 7.804305 31 32 33 34 35 31 C 0.000000 32 H 15.022062 0.000000 33 H 13.465075 4.165620 0.000000 34 H 10.046650 5.512314 6.079441 0.000000 35 H 9.808692 7.970368 7.032335 4.190594 0.000000 36 H 8.636667 6.876035 4.876317 3.972011 5.134108 37 H 6.623878 9.745227 9.775797 5.018208 7.497429 38 H 4.583469 11.782915 11.262615 6.929039 8.530640 39 H 2.674934 14.052410 13.153506 9.056153 9.862396 40 H 2.676019 13.196859 11.227984 8.489842 7.721883 41 H 4.597153 10.724820 8.921455 6.142314 5.904507 42 H 11.081855 5.194617 2.573165 4.781402 6.252558 43 H 11.366363 4.810913 3.530139 4.758661 7.315557 36 37 38 39 40 36 H 0.000000 37 H 5.551284 0.000000 38 H 6.588953 2.281069 0.000000 39 H 8.308912 4.708384 2.454777 0.000000 40 H 6.577758 6.321361 4.955820 4.301701 0.000000 41 H 4.180387 4.774912 4.295211 4.955047 2.476678 42 H 2.493516 7.494852 8.824141 10.685848 8.982438 43 H 3.218097 6.969071 8.504724 10.575878 9.574977 41 42 43 41 H 0.000000 42 H 6.643234 0.000000 43 H 7.204032 1.776959 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3249918 0.0642612 0.0618947 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.0085099699 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2862.9743888926 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ 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-94797.chk" B after Tr= 0.000009 -0.000006 0.000005 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36561243. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 2139. Iteration 1 A*A^-1 deviation from orthogonality is 4.00D-15 for 1807 1314. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 2139. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 3209 1160. Error on total polarization charges = 0.00838 SCF Done: E(RwB97XD) = -1754.31092692 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 0.000001550 -0.000000316 0.000000065 2 9 -0.000000175 -0.000002444 -0.000000194 3 9 -0.000001290 0.000001090 -0.000000016 4 8 0.000001435 0.000000559 0.000000147 5 1 0.000001659 0.000000632 0.000000168 6 7 0.000000252 0.000001819 0.000000146 7 7 0.000001404 0.000001197 0.000000169 8 7 0.000000475 0.000001782 0.000000267 9 7 0.000000027 0.000000012 0.000000054 10 7 -0.000001616 -0.000001370 -0.000000094 11 6 0.000001151 0.000001414 0.000000141 12 6 -0.000000080 0.000002079 0.000000040 13 6 0.000000492 0.000001831 0.000000092 14 6 0.000000616 0.000000716 0.000000062 15 6 -0.000000363 0.000000141 -0.000000070 16 6 0.000000128 -0.000000906 0.000000041 17 6 -0.000000487 -0.000001517 -0.000000086 18 6 -0.000001607 -0.000001562 -0.000000232 19 6 -0.000001689 -0.000000211 -0.000000226 20 6 -0.000001105 0.000000057 0.000000024 21 6 0.000000037 0.000000612 0.000000028 22 6 0.000000448 0.000000116 0.000000095 23 6 0.000001361 -0.000000673 0.000000025 24 6 0.000000562 -0.000000422 -0.000000021 25 6 0.000000041 -0.000000669 -0.000000042 26 6 0.000000543 -0.000000993 0.000000009 27 6 0.000000141 -0.000001016 -0.000000017 28 6 -0.000000835 -0.000000967 0.000000001 29 6 -0.000001381 -0.000000792 0.000000001 30 6 -0.000000903 -0.000000482 -0.000000080 31 6 -0.000001183 -0.000001401 -0.000000558 32 1 0.000001655 0.000001063 0.000000216 33 1 -0.000000714 0.000002472 0.000000120 34 1 0.000000860 -0.000000998 0.000000019 35 1 -0.000001938 -0.000001932 -0.000000343 36 1 -0.000000494 0.000001116 0.000000025 37 1 0.000001919 -0.000001031 0.000000074 38 1 0.000001299 -0.000001052 0.000000023 39 1 0.000000554 -0.000001412 -0.000000081 40 1 -0.000002052 -0.000000659 -0.000000213 41 1 -0.000001293 -0.000000279 -0.000000121 42 1 -0.000000319 0.000002108 0.000000112 43 1 0.000000915 0.000002289 0.000000231 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002472 RMS 0.000000965 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000306 RMS 0.000000079 Search for a local minimum. Step number 42 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 42 DE= 2.32D-11 DEPred=-6.75D-12 R=-3.44D+00 Trust test=-3.44D+00 RLast= 7.22D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 0 -1 -1 -1 -1 0 -1 -1 0 -1 -1 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 -1 ITU= 1 0 Eigenvalues --- 0.00139 0.00206 0.00385 0.00917 0.01125 Eigenvalues --- 0.01248 0.01532 0.01549 0.01654 0.01804 Eigenvalues --- 0.01855 0.01912 0.01955 0.02046 0.02101 Eigenvalues --- 0.02104 0.02152 0.02158 0.02167 0.02194 Eigenvalues --- 0.02210 0.02214 0.02225 0.02239 0.02387 Eigenvalues --- 0.02447 0.02500 0.02527 0.02582 0.02594 Eigenvalues --- 0.02892 0.03350 0.04789 0.05186 0.05316 Eigenvalues --- 0.05601 0.05875 0.06577 0.06818 0.06992 Eigenvalues --- 0.08029 0.08167 0.09228 0.10143 0.12131 Eigenvalues --- 0.12974 0.15287 0.15848 0.15936 0.15959 Eigenvalues --- 0.15989 0.16000 0.16007 0.16018 0.16101 Eigenvalues --- 0.16592 0.17690 0.18761 0.20488 0.20713 Eigenvalues --- 0.22006 0.22690 0.22869 0.22936 0.23780 Eigenvalues --- 0.23931 0.24170 0.24561 0.24644 0.24984 Eigenvalues --- 0.24993 0.25191 0.25324 0.25968 0.28174 Eigenvalues --- 0.29187 0.29973 0.30473 0.30953 0.32493 Eigenvalues --- 0.33251 0.33834 0.34380 0.34788 0.34990 Eigenvalues --- 0.35129 0.35157 0.35267 0.35366 0.35398 Eigenvalues --- 0.35432 0.35482 0.35591 0.35744 0.35798 Eigenvalues --- 0.35988 0.36056 0.36590 0.40352 0.41395 Eigenvalues --- 0.42036 0.42543 0.44094 0.45812 0.46397 Eigenvalues --- 0.46632 0.47816 0.48185 0.48918 0.50154 Eigenvalues --- 0.50545 0.51155 0.51686 0.52333 0.53571 Eigenvalues --- 0.54865 0.56397 0.56979 0.58169 0.60392 Eigenvalues --- 0.64375 0.68481 1.28457 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 42 41 40 39 38 37 36 35 34 33 RFO step: Lambda=-1.48133169D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.18344 0.81656 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001710 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29304 0.00000 -0.00000 0.00000 -0.00000 3.29304 R2 3.24018 0.00000 -0.00000 0.00000 -0.00000 3.24018 R3 2.53678 0.00000 0.00000 -0.00000 0.00000 2.53678 R4 2.55221 0.00000 0.00000 -0.00000 0.00000 2.55221 R5 1.84800 -0.00000 0.00000 -0.00000 0.00000 1.84800 R6 2.60080 -0.00000 -0.00000 0.00000 -0.00000 2.60080 R7 2.55997 -0.00000 -0.00000 0.00000 -0.00000 2.55997 R8 2.49910 0.00000 0.00000 -0.00000 -0.00000 2.49910 R9 2.55995 0.00000 0.00000 -0.00000 0.00000 2.55995 R10 2.49648 0.00000 0.00000 -0.00000 0.00000 2.49648 R11 2.53354 0.00000 0.00000 0.00000 0.00000 2.53354 R12 2.74557 -0.00000 -0.00000 0.00000 -0.00000 2.74557 R13 2.45942 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-0.00000 0.00000 2.52421 R32 2.79141 -0.00000 -0.00000 -0.00000 -0.00000 2.79141 R33 2.05062 0.00000 0.00000 -0.00000 0.00000 2.05062 R34 2.58393 0.00000 0.00000 0.00000 0.00000 2.58393 R35 2.04105 -0.00000 -0.00000 0.00000 -0.00000 2.04105 R36 2.78904 0.00000 0.00000 0.00000 0.00000 2.78904 R37 2.64643 0.00000 -0.00000 0.00000 0.00000 2.64643 R38 2.64541 0.00000 -0.00000 0.00000 0.00000 2.64541 R39 2.61821 -0.00000 -0.00000 -0.00000 -0.00000 2.61821 R40 2.04914 -0.00000 -0.00000 -0.00000 -0.00000 2.04914 R41 2.64493 -0.00000 0.00000 -0.00000 -0.00000 2.64493 R42 2.04840 -0.00000 0.00000 -0.00000 -0.00000 2.04840 R43 2.64376 -0.00000 -0.00000 -0.00000 -0.00000 2.64376 R44 2.71260 -0.00000 -0.00000 -0.00000 -0.00000 2.71260 R45 2.61927 -0.00000 0.00000 -0.00000 -0.00000 2.61927 R46 2.04860 -0.00000 0.00000 -0.00000 -0.00000 2.04860 R47 2.04722 0.00000 -0.00000 -0.00000 -0.00000 2.04722 A1 1.55382 -0.00000 -0.00000 0.00000 0.00000 1.55382 A2 1.86579 -0.00000 0.00000 -0.00000 0.00000 1.86579 A3 1.79398 0.00000 0.00000 -0.00000 0.00000 1.79398 A4 1.79334 0.00000 -0.00000 -0.00000 -0.00000 1.79334 A5 1.90975 -0.00000 -0.00000 0.00000 -0.00000 1.90975 A6 2.09552 -0.00000 -0.00000 0.00000 -0.00000 2.09552 A7 2.27767 0.00000 0.00000 -0.00000 0.00000 2.27767 A8 1.94989 -0.00000 -0.00000 0.00000 0.00000 1.94989 A9 2.00092 0.00000 0.00000 0.00000 0.00000 2.00092 A10 2.15845 0.00000 -0.00000 0.00000 0.00000 2.15845 A11 2.12382 -0.00000 0.00000 -0.00000 -0.00000 2.12382 A12 1.92676 -0.00000 -0.00000 0.00000 -0.00000 1.92676 A13 2.21229 0.00000 -0.00000 0.00000 -0.00000 2.21229 A14 2.14413 -0.00000 0.00000 -0.00000 0.00000 2.14413 A15 1.92572 -0.00000 -0.00000 0.00000 -0.00000 1.92572 A16 1.88882 0.00000 0.00000 -0.00000 0.00000 1.88882 A17 1.90501 0.00000 -0.00000 -0.00000 -0.00000 1.90501 A18 1.96050 -0.00000 0.00000 0.00000 0.00000 1.96050 A19 1.87661 0.00000 0.00000 -0.00000 0.00000 1.87661 A20 1.90664 -0.00000 0.00000 -0.00000 0.00000 1.90664 A21 1.97503 0.00000 -0.00000 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3.14130 A77 3.14161 0.00000 0.00000 -0.00000 0.00000 3.14161 D1 0.00755 0.00000 0.00000 0.00000 0.00000 0.00755 D2 3.13403 0.00000 0.00000 0.00000 0.00000 3.13403 D3 -0.00857 -0.00000 -0.00000 0.00000 -0.00000 -0.00857 D4 3.12222 0.00000 0.00000 -0.00000 0.00000 3.12222 D5 -0.84982 0.00000 0.00001 -0.00000 0.00000 -0.84981 D6 1.68634 -0.00000 0.00000 -0.00000 0.00000 1.68635 D7 2.90928 0.00000 0.00000 -0.00000 0.00000 2.90929 D8 -0.00811 0.00000 -0.00000 0.00000 -0.00000 -0.00811 D9 3.13417 0.00000 0.00000 -0.00000 0.00000 3.13417 D10 0.00724 -0.00000 0.00000 -0.00000 0.00000 0.00724 D11 -3.13091 0.00000 0.00000 -0.00000 -0.00000 -3.13091 D12 -0.00063 -0.00000 0.00000 -0.00000 0.00000 -0.00063 D13 3.11945 -0.00000 -0.00000 0.00000 -0.00000 3.11945 D14 0.00553 -0.00000 -0.00000 -0.00000 -0.00000 0.00553 D15 -3.13674 -0.00000 -0.00000 0.00000 -0.00000 -3.13674 D16 -0.00442 0.00000 -0.00000 0.00000 -0.00000 -0.00442 D17 3.13389 -0.00000 -0.00000 0.00000 0.00000 3.13389 D18 -3.12153 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0.02182 -0.00000 -0.00000 -0.00000 -0.00000 0.02182 D91 0.00885 -0.00000 0.00000 -0.00000 -0.00000 0.00885 D92 -3.12023 -0.00000 -0.00000 -0.00000 -0.00000 -3.12024 D93 3.13425 0.00000 0.00000 0.00000 0.00000 3.13425 D94 -0.00632 0.00000 0.00000 0.00000 0.00000 -0.00632 D95 -0.00689 0.00000 0.00000 0.00000 0.00000 -0.00689 D96 3.13573 -0.00000 -0.00000 0.00000 0.00000 3.13573 D97 -0.00478 -0.00000 -0.00000 0.00000 -0.00000 -0.00478 D98 -3.14010 -0.00000 0.00000 -0.00000 -0.00000 -3.14010 D99 3.12451 -0.00000 -0.00000 0.00000 0.00000 3.12451 D100 -0.01082 0.00000 0.00000 0.00000 0.00000 -0.01082 D101 -0.00135 0.00000 0.00000 0.00000 0.00000 -0.00135 D102 -3.13954 0.00000 0.00000 0.00000 0.00000 -3.13954 D103 3.13399 0.00000 -0.00000 0.00000 0.00000 3.13399 D104 -0.00420 0.00000 0.00000 0.00000 0.00000 -0.00420 D105 0.00328 0.00000 0.00000 -0.00000 -0.00000 0.00328 D106 -3.14003 0.00000 0.00000 -0.00000 0.00000 -3.14003 D107 3.14146 -0.00000 -0.00000 -0.00000 -0.00000 3.14146 D108 -0.00185 0.00000 0.00000 -0.00000 -0.00000 -0.00185 D109 0.00090 -0.00000 -0.00000 -0.00000 -0.00000 0.00090 D110 3.14146 0.00000 0.00000 -0.00000 0.00000 3.14146 D111 -3.13897 -0.00000 -0.00000 -0.00000 -0.00000 -3.13897 D112 0.00159 0.00000 -0.00000 -0.00000 -0.00000 0.00159 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=-3.087881D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.698628 5.255617 7.297030 2 9 0 -1.098345 8.020865 3.889221 3 9 0 3.916396 9.708279 4.006347 4 8 0 3.114788 5.639114 4.848445 5 1 0 3.293426 5.419489 3.912403 6 7 0 5.245568 7.458532 0.932355 7 7 0 4.379170 6.034004 2.446615 8 7 0 4.970323 7.082085 3.068860 9 7 0 2.057546 7.509882 8.469823 10 7 0 -0.507696 9.397693 15.390487 11 6 0 4.568133 6.309406 1.168452 12 6 0 5.475830 7.918194 2.150800 13 6 0 4.955345 7.170362 4.518993 14 6 0 3.553388 6.928332 5.047697 15 6 0 2.441476 8.032681 4.942332 16 6 0 1.081356 7.560690 4.600092 17 6 0 0.136001 8.437679 4.212813 18 6 0 0.376374 9.857398 4.376361 19 6 0 1.664953 10.258634 4.339088 20 6 0 2.680455 9.398547 4.454181 21 6 0 3.101076 7.551031 6.299582 22 6 0 2.320459 6.882261 7.360415 23 6 0 1.044212 5.475815 8.866492 24 6 0 1.333871 6.725486 9.339876 25 6 0 0.939465 7.282818 10.648347 26 6 0 0.403379 6.470797 11.655539 27 6 0 0.027331 7.009767 12.875254 28 6 0 0.189754 8.380486 13.107045 29 6 0 0.730886 9.201243 12.111666 30 6 0 1.101392 8.651350 10.894499 31 6 0 -0.195964 8.943282 14.369973 32 1 0 4.204420 5.657428 0.387763 33 1 0 5.989660 8.831480 2.410311 34 1 0 0.851258 6.506409 4.679741 35 1 0 -0.454243 10.488455 4.687136 36 1 0 3.741211 8.326389 6.707727 37 1 0 0.481630 4.685473 9.341284 38 1 0 0.286134 5.404487 11.497221 39 1 0 -0.385540 6.374025 13.650076 40 1 0 0.857279 10.262450 12.293545 41 1 0 1.520995 9.280572 10.118844 42 1 0 5.341385 8.145046 4.803996 43 1 0 5.601835 6.391964 4.932270 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.204115 0.000000 3 F 5.964335 5.292325 0.000000 4 O 2.854496 4.933896 4.231997 0.000000 5 H 3.745122 5.104444 4.334816 0.977917 0.000000 6 N 7.612011 7.021716 4.034537 4.815212 4.104782 7 N 5.596224 6.002658 4.018360 2.742880 1.924839 8 N 5.649549 6.195404 2.981029 2.948236 2.507543 9 N 2.566316 5.585934 5.311392 4.210927 5.164031 10 N 9.355678 11.598433 12.217516 11.763671 12.728749 11 C 6.848650 6.514649 4.475573 4.012961 3.153744 12 C 6.916665 6.800914 3.013187 4.248060 3.756282 13 C 4.689344 6.145496 2.789846 2.416797 2.489072 14 C 3.361192 4.916738 2.990700 1.376282 1.906063 15 C 3.715982 3.693171 2.420554 2.488238 2.935191 16 C 3.601092 2.338417 3.605845 2.808732 3.154507 17 C 4.698906 1.342407 3.993549 4.136322 4.378247 18 C 5.608481 2.405194 3.562429 5.051306 5.330993 19 C 5.812120 3.584105 2.341495 4.868412 5.123603 20 C 5.119536 4.061591 1.350569 3.804921 4.062285 21 C 2.868918 4.864742 3.252290 2.400294 3.206102 22 C 1.742603 5.003381 4.667243 2.913136 3.869774 23 C 1.714631 5.986740 7.055792 4.523124 5.441060 24 C 2.542986 6.107644 6.634231 4.952254 5.916329 25 C 3.989636 7.098110 7.672101 6.408795 7.374691 26 C 4.706477 8.060618 9.018464 7.374276 8.331492 27 C 6.081682 9.112533 10.053074 8.708659 9.671043 28 C 6.767406 9.314333 9.923386 9.180164 10.146020 29 C 6.299620 8.505761 8.723574 8.433631 9.385957 30 C 4.982918 7.369550 7.515849 7.048553 7.999975 31 C 8.198468 10.559891 11.175932 10.608397 11.573838 32 H 7.360600 6.779776 5.439348 4.591876 3.648234 33 H 7.421575 7.285882 2.759444 4.939694 4.600830 34 H 3.022039 2.592190 4.483358 2.429862 2.781077 35 H 6.231292 2.672178 4.491618 6.023297 6.351350 36 H 3.734845 5.608798 3.039369 3.327278 4.057636 37 H 2.446451 6.583779 8.092450 5.294200 6.157737 38 H 4.433837 8.163570 9.370946 7.229285 8.159259 39 H 6.779069 9.924437 11.073636 9.500584 10.453143 40 H 7.123301 8.915258 8.851155 9.049922 9.981615 41 H 4.918785 6.874300 6.579019 6.601325 7.521262 42 H 5.275765 6.505563 2.260649 3.352521 3.523880 43 H 4.703020 6.973785 3.833534 2.599848 2.704549 6 7 8 9 10 6 N 0.000000 7 N 2.252311 0.000000 8 N 2.186807 1.354668 0.000000 9 N 8.184103 6.621721 6.151234 0.000000 10 N 15.681134 14.238669 13.681857 7.618392 0.000000 11 C 1.354677 1.321081 2.090537 7.813720 15.413236 12 C 1.322467 2.200077 1.340690 7.195932 14.604137 13 C 3.609881 2.432702 1.452894 4.911372 12.369123 14 C 4.481140 2.871823 2.438675 3.779774 11.382595 15 C 4.926712 3.738713 3.287642 3.586630 10.941884 16 C 5.550080 4.224194 4.206875 3.991283 11.060393 17 C 6.150431 5.186675 5.149459 4.761856 11.237276 18 C 6.428436 5.862136 5.524155 5.009351 11.059109 19 C 5.680423 5.366184 4.757038 4.977222 11.295798 20 C 4.769352 4.270376 3.539577 4.481121 11.391536 21 C 5.780530 4.333619 3.761856 2.408442 9.953791 22 C 7.085781 5.394744 5.047687 1.301468 8.877383 23 C 9.194188 7.255918 7.183801 2.306864 7.768659 24 C 9.301889 7.567631 7.257863 1.376944 6.866000 25 C 10.628918 8.981065 8.587010 2.459193 5.390256 26 C 11.807162 10.040019 9.744829 3.736944 4.831834 27 C 13.040867 11.342272 10.981975 4.876445 3.509251 28 C 13.214928 11.691961 11.193964 5.074488 2.595237 29 C 12.181806 10.805304 10.209603 4.228918 3.510462 30 C 10.855474 9.431918 8.869715 2.845388 4.833229 31 C 14.573411 13.098176 12.564622 6.476474 1.159791 32 H 2.150476 2.100290 3.131220 8.565066 16.164015 33 H 2.150119 3.228136 2.129111 7.343420 14.526569 34 H 5.853153 4.201927 4.460161 4.102049 11.177046 35 H 7.467708 6.944347 6.606670 5.430441 10.758919 36 H 6.030852 4.880481 4.037370 2.570291 9.725802 37 H 10.054603 8.034042 8.076844 3.349663 7.731535 38 H 11.850379 9.953026 9.787402 4.090933 5.633239 39 H 13.950841 12.179311 11.880604 5.838995 3.490920 40 H 12.497827 11.280316 10.588988 4.861905 3.493138 41 H 10.078881 8.807523 8.150673 2.478406 5.649737 42 H 3.933203 3.307506 2.068397 4.962390 12.159550 43 H 4.154975 2.793121 2.085035 5.130887 12.479386 11 12 13 14 15 11 C 0.000000 12 C 2.092158 0.000000 13 C 3.480992 2.537418 0.000000 14 C 4.057255 3.614916 1.517758 0.000000 15 C 4.662029 4.124689 2.691161 1.570681 0.000000 16 C 5.049701 5.043634 3.894447 2.590592 1.479807 17 C 5.782860 5.747655 4.992586 3.828014 2.451823 18 C 6.360014 5.892206 5.311072 4.373047 2.813283 19 C 5.837619 4.978860 4.516245 3.893485 2.433466 20 C 4.888982 3.912944 3.184985 2.686305 1.470031 21 C 5.479269 4.794441 2.598792 1.469543 1.584042 22 C 6.612156 6.178156 3.885783 2.621240 2.680529 23 C 8.507216 8.408625 6.088449 4.794682 4.887633 24 C 8.798054 8.382195 6.045983 4.836342 4.719528 25 C 10.197215 9.653529 7.328637 6.190763 5.947852 26 C 11.284955 10.870362 8.493531 7.334539 7.187522 27 C 12.576113 12.063387 9.702485 8.585474 8.354981 28 C 12.883694 12.173562 9.895954 8.853015 8.476660 29 C 11.951616 11.107635 8.922961 7.939289 7.462641 30 C 10.587681 9.804361 7.595615 6.570097 6.132444 31 C 14.279849 13.510301 11.257044 10.248049 9.831872 32 H 1.080203 3.136216 4.463174 4.873810 5.430829 33 H 3.150208 1.079563 2.876744 4.063643 4.431570 34 H 5.116945 5.456679 4.160553 2.759514 2.219742 35 H 7.420907 6.942983 6.348358 5.372670 3.805409 36 H 5.952780 4.892965 2.757005 2.178426 2.211830 37 H 9.280725 9.332501 7.031593 5.735940 5.864775 38 H 11.217749 10.982134 8.579949 7.388736 7.383731 39 H 13.428850 12.998979 10.608293 9.477518 9.304191 40 H 12.375973 11.388671 9.316589 8.419482 7.843589 41 H 9.910721 8.999251 6.899716 5.948125 5.403776 42 H 4.145440 2.666268 1.086398 2.176399 2.905380 43 H 3.904060 3.175190 1.093001 2.120648 3.560888 16 17 18 19 20 16 C 0.000000 17 C 1.346399 0.000000 18 C 2.412866 1.449183 0.000000 19 C 2.772654 2.381075 1.350117 0.000000 20 C 2.440518 2.730526 2.350615 1.335755 0.000000 21 C 2.639626 3.732616 4.054887 3.638283 2.644947 22 C 3.100810 4.135043 4.640634 4.577991 3.861021 23 C 4.748711 5.590547 6.309165 6.614988 6.126468 24 C 4.819427 5.536540 5.946609 6.131936 5.729621 25 C 6.056297 6.587515 6.803186 7.013456 6.773112 26 C 7.171251 7.702875 8.028463 8.334850 8.100392 27 C 8.360191 8.780013 8.970062 9.279174 9.146574 28 C 8.592745 8.894578 8.856688 9.087393 9.061572 29 C 7.696622 7.957939 7.771175 7.899590 7.904228 30 C 6.388231 6.754448 6.668308 6.773063 6.673038 31 C 9.949557 10.175153 10.051640 10.286487 10.334601 32 H 5.578499 6.238015 6.942810 6.575178 5.731859 33 H 5.522815 6.137541 6.035465 4.945709 3.930624 34 H 1.082034 2.111733 3.398041 3.854522 3.429475 35 H 3.307181 2.186105 1.088457 2.159849 3.326935 36 H 3.478972 4.385718 4.370513 3.695249 2.711677 37 H 5.577226 6.363939 7.170101 7.581711 7.136643 38 H 7.269937 7.892110 8.399001 8.758011 8.443323 39 H 9.244575 9.674327 9.935602 10.295106 10.154435 40 H 8.157140 8.315544 7.942112 7.995357 8.094809 41 H 5.797231 6.124531 5.883791 5.863694 5.783309 42 H 4.304752 5.247013 5.269379 4.266092 2.962125 43 H 4.680917 5.880298 6.294737 5.549959 4.219309 21 22 23 24 25 21 C 0.000000 22 C 1.477153 0.000000 23 C 3.889247 2.423875 0.000000 24 C 3.612191 2.217251 1.367359 0.000000 25 C 4.863770 3.588606 2.539929 1.475897 0.000000 26 C 6.093500 4.721503 3.029758 2.508580 1.400429 27 C 7.278759 5.973956 4.411035 3.779784 2.421913 28 C 7.450190 6.309385 5.210518 4.270784 2.795020 29 C 6.490094 5.520762 4.950570 3.765075 2.421810 30 C 5.130565 4.135886 3.768303 2.485931 1.399889 31 C 8.828366 7.727490 6.621908 5.706215 4.230465 32 H 6.304975 7.325804 9.050346 9.461561 10.889510 33 H 5.010978 6.462663 8.797739 8.609904 9.786116 34 H 2.962566 3.079907 4.316045 4.690177 6.019539 35 H 4.885564 5.277312 6.696189 6.245420 6.910468 36 H 1.085143 2.128390 4.478822 3.909781 4.946444 37 H 4.932024 3.482960 1.080076 2.210874 2.943506 38 H 6.288641 4.841019 2.738705 2.738052 2.162304 39 H 8.220194 6.865899 5.072834 4.653786 3.404691 40 H 6.950828 6.156489 5.889951 4.632648 3.404650 41 H 4.480483 3.741653 4.033842 2.677736 2.146991 42 H 2.758372 4.154021 6.488017 6.216874 7.367277 43 H 3.076812 4.111411 6.090103 6.144407 7.429997 26 27 28 29 30 26 C 0.000000 27 C 1.385499 0.000000 28 C 2.408199 1.399635 0.000000 29 C 2.787589 2.425000 1.399015 0.000000 30 C 2.412719 2.787793 2.408279 1.386057 0.000000 31 C 3.720289 2.454083 1.435446 2.454699 3.721193 32 H 11.919407 13.236855 13.612962 12.730828 11.357106 33 H 11.056834 12.181258 12.176306 11.041183 9.793317 34 H 6.990251 8.252191 8.658475 7.906335 6.579252 35 H 8.089235 8.909459 8.703627 7.627915 6.657800 36 H 6.250215 7.318797 7.318951 6.247399 4.960172 37 H 2.923914 4.254136 5.283868 5.303708 4.304039 38 H 1.084356 2.131403 3.384877 3.871783 3.401476 39 H 2.147077 1.083965 2.156788 3.406799 3.871741 40 H 3.871655 3.406926 2.156191 1.084074 2.147689 41 H 3.391951 3.871096 3.392890 2.145205 1.083341 42 H 8.609915 9.730017 9.774219 8.704843 7.438287 43 H 8.498970 9.723568 10.003588 9.119316 7.804293 31 32 33 34 35 31 C 0.000000 32 H 15.022065 0.000000 33 H 13.465064 4.165620 0.000000 34 H 10.046672 5.512308 6.079427 0.000000 35 H 9.808751 7.970356 7.032310 4.190594 0.000000 36 H 8.636662 6.876035 4.876312 3.972012 5.134116 37 H 6.623879 9.745225 9.775794 5.018208 7.497436 38 H 4.583469 11.782912 11.262612 6.929043 8.530659 39 H 2.674934 14.052409 13.153500 9.056164 9.862431 40 H 2.676019 13.196865 11.227971 8.489870 7.721957 41 H 4.597153 10.724825 8.921442 6.142341 5.904574 42 H 11.081847 5.194617 2.573165 4.781402 6.252561 43 H 11.366351 4.810911 3.530145 4.758660 7.315559 36 37 38 39 40 36 H 0.000000 37 H 5.551284 0.000000 38 H 6.588955 2.281066 0.000000 39 H 8.308912 4.708384 2.454777 0.000000 40 H 6.577748 6.321363 4.955820 4.301701 0.000000 41 H 4.180376 4.774914 4.295211 4.955047 2.476678 42 H 2.493518 7.494854 8.824143 10.685846 8.982425 43 H 3.218100 6.969075 8.504727 10.575874 9.574959 41 42 43 41 H 0.000000 42 H 6.643223 0.000000 43 H 7.204016 1.776959 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3249913 0.0642611 0.0618947 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.0081806307 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2862.9740595614 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ 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-94797.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= 36561243. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 2721. Iteration 1 A*A^-1 deviation from orthogonality is 3.33D-15 for 3338 1234. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 2721. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3338 1234. Error on total polarization charges = 0.00838 SCF Done: E(RwB97XD) = -1754.31092692 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 0.000001595 -0.000000334 0.000000112 2 9 -0.000000132 -0.000002434 -0.000000148 3 9 -0.000001320 0.000001067 -0.000000072 4 8 0.000001490 0.000000615 0.000000115 5 1 0.000001642 0.000000618 0.000000184 6 7 0.000000397 0.000001850 0.000000132 7 7 0.000001251 0.000001316 0.000000169 8 7 0.000000491 0.000001796 0.000000144 9 7 -0.000000027 0.000000044 0.000000011 10 7 -0.000001627 -0.000001399 -0.000000197 11 6 0.000001098 0.000001337 0.000000207 12 6 -0.000000010 0.000002022 0.000000111 13 6 0.000000397 0.000001839 0.000000172 14 6 0.000000443 0.000000680 0.000000089 15 6 -0.000000049 0.000000224 0.000000023 16 6 0.000000090 -0.000000893 -0.000000030 17 6 -0.000000605 -0.000001544 -0.000000168 18 6 -0.000001397 -0.000001323 -0.000000195 19 6 -0.000001748 -0.000000570 -0.000000165 20 6 -0.000001295 0.000000257 -0.000000065 21 6 0.000000108 0.000000623 -0.000000014 22 6 0.000000468 0.000000126 0.000000034 23 6 0.000001429 -0.000000657 0.000000042 24 6 0.000000475 -0.000000485 0.000000036 25 6 0.000000069 -0.000000629 -0.000000043 26 6 0.000000581 -0.000000974 -0.000000026 27 6 0.000000153 -0.000001133 -0.000000031 28 6 -0.000000824 -0.000001058 -0.000000123 29 6 -0.000001358 -0.000000712 -0.000000133 30 6 -0.000000906 -0.000000550 -0.000000106 31 6 -0.000001254 -0.000001252 -0.000000200 32 1 0.000001626 0.000001070 0.000000186 33 1 -0.000000685 0.000002428 0.000000108 34 1 0.000000841 -0.000001078 -0.000000000 35 1 -0.000001931 -0.000001964 -0.000000261 36 1 -0.000000511 0.000001092 0.000000047 37 1 0.000001926 -0.000001034 0.000000080 38 1 0.000001326 -0.000001062 0.000000040 39 1 0.000000564 -0.000001412 -0.000000049 40 1 -0.000002096 -0.000000624 -0.000000203 41 1 -0.000001321 -0.000000273 -0.000000124 42 1 -0.000000305 0.000002105 0.000000103 43 1 0.000000939 0.000002286 0.000000211 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002434 RMS 0.000000964 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000090 RMS 0.000000018 Search for a local minimum. Step number 43 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 43 DE= -4.09D-11 DEPred=-3.09D-11 R= 1.33D+00 Trust test= 1.33D+00 RLast= 5.05D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 -1 0 -1 -1 -1 -1 0 -1 -1 0 -1 -1 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 ITU= -1 1 0 Eigenvalues --- 0.00191 0.00243 0.00327 0.00913 0.01121 Eigenvalues --- 0.01224 0.01532 0.01547 0.01652 0.01805 Eigenvalues --- 0.01856 0.01913 0.01952 0.02048 0.02101 Eigenvalues --- 0.02106 0.02151 0.02156 0.02164 0.02194 Eigenvalues --- 0.02208 0.02214 0.02226 0.02237 0.02378 Eigenvalues --- 0.02446 0.02511 0.02530 0.02590 0.02599 Eigenvalues --- 0.02866 0.03358 0.04669 0.05181 0.05312 Eigenvalues --- 0.05602 0.05826 0.06543 0.06636 0.06995 Eigenvalues --- 0.08008 0.08166 0.09220 0.10064 0.12069 Eigenvalues --- 0.13045 0.15215 0.15849 0.15931 0.15957 Eigenvalues --- 0.15988 0.16000 0.16007 0.16010 0.16101 Eigenvalues --- 0.16563 0.17637 0.18782 0.20539 0.20693 Eigenvalues --- 0.22013 0.22638 0.22846 0.22926 0.23778 Eigenvalues --- 0.23946 0.24176 0.24558 0.24646 0.24965 Eigenvalues --- 0.24996 0.25172 0.25366 0.25966 0.28156 Eigenvalues --- 0.29079 0.29977 0.30452 0.30957 0.32456 Eigenvalues --- 0.33282 0.33803 0.34377 0.34758 0.34995 Eigenvalues --- 0.35123 0.35155 0.35269 0.35367 0.35399 Eigenvalues --- 0.35433 0.35480 0.35599 0.35744 0.35819 Eigenvalues --- 0.35990 0.36059 0.36614 0.40199 0.41351 Eigenvalues --- 0.42023 0.42544 0.44104 0.45818 0.46437 Eigenvalues --- 0.46629 0.47794 0.48163 0.48917 0.50163 Eigenvalues --- 0.50581 0.51162 0.51617 0.52319 0.53542 Eigenvalues --- 0.54894 0.56400 0.56992 0.58187 0.60399 Eigenvalues --- 0.64369 0.68401 1.28453 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 43 42 41 40 39 38 37 36 35 34 RFO step: Lambda=-4.56982373D-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: 0.85988 0.14012 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 3.29304 0.00000 0.00000 0.00000 0.00000 3.29304 R2 3.24018 -0.00000 0.00000 -0.00000 -0.00000 3.24018 R3 2.53678 -0.00000 -0.00000 -0.00000 -0.00000 2.53678 R4 2.55221 0.00000 -0.00000 0.00000 0.00000 2.55221 R5 1.84800 -0.00000 -0.00000 0.00000 -0.00000 1.84800 R6 2.60080 -0.00000 0.00000 -0.00000 -0.00000 2.60080 R7 2.55997 0.00000 0.00000 0.00000 0.00000 2.55997 R8 2.49910 -0.00000 0.00000 -0.00000 -0.00000 2.49910 R9 2.55995 0.00000 -0.00000 0.00000 0.00000 2.55995 R10 2.49648 -0.00000 -0.00000 -0.00000 -0.00000 2.49648 R11 2.53354 -0.00000 -0.00000 0.00000 0.00000 2.53354 R12 2.74557 -0.00000 0.00000 -0.00000 0.00000 2.74557 R13 2.45942 0.00000 -0.00000 0.00000 0.00000 2.45942 R14 2.60205 0.00000 0.00000 0.00000 0.00000 2.60205 R15 2.19169 0.00000 -0.00000 0.00000 0.00000 2.19169 R16 2.04129 0.00000 0.00000 -0.00000 -0.00000 2.04129 R17 2.04008 0.00000 0.00000 0.00000 0.00000 2.04008 R18 2.86815 -0.00000 -0.00000 0.00000 -0.00000 2.86815 R19 2.05300 -0.00000 0.00000 0.00000 0.00000 2.05300 R20 2.06547 0.00000 0.00000 0.00000 0.00000 2.06547 R21 2.96816 0.00000 -0.00000 0.00000 -0.00000 2.96816 R22 2.77703 -0.00000 0.00000 -0.00000 0.00000 2.77703 R23 2.79643 0.00000 0.00000 0.00000 0.00000 2.79643 R24 2.77796 -0.00000 0.00000 0.00000 0.00000 2.77796 R25 2.99341 -0.00000 -0.00000 -0.00000 -0.00000 2.99340 R26 2.54433 0.00000 -0.00000 0.00000 0.00000 2.54433 R27 2.04475 0.00000 0.00000 0.00000 0.00000 2.04475 R28 2.73856 0.00000 0.00000 0.00000 0.00000 2.73856 R29 2.55135 -0.00000 -0.00000 -0.00000 -0.00000 2.55135 R30 2.05689 -0.00000 -0.00000 -0.00000 -0.00000 2.05689 R31 2.52421 -0.00000 -0.00000 -0.00000 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3.08812 D55 -2.51433 0.00000 0.00000 0.00000 0.00000 -2.51433 D56 0.51490 0.00000 0.00000 -0.00000 0.00000 0.51490 D57 1.21944 0.00000 0.00000 0.00000 0.00000 1.21944 D58 -2.03451 0.00000 0.00000 0.00000 0.00000 -2.03451 D59 -0.22433 0.00000 0.00000 0.00000 0.00000 -0.22433 D60 -2.56578 0.00000 0.00000 0.00000 0.00000 -2.56578 D61 2.28271 -0.00000 0.00000 -0.00000 0.00000 2.28271 D62 -0.05874 0.00000 -0.00000 0.00000 0.00000 -0.05874 D63 3.13203 0.00000 0.00000 -0.00000 0.00000 3.13203 D64 -0.20394 0.00000 0.00000 0.00000 0.00000 -0.20394 D65 -0.02665 0.00000 -0.00000 -0.00000 -0.00000 -0.02665 D66 2.92057 0.00000 -0.00000 0.00000 0.00000 2.92057 D67 -2.83768 -0.00000 0.00000 0.00000 0.00000 -2.83768 D68 0.48450 -0.00000 0.00000 0.00000 0.00000 0.48450 D69 0.49456 0.00000 0.00000 -0.00000 -0.00000 0.49456 D70 -2.46644 -0.00000 0.00000 -0.00000 0.00000 -2.46644 D71 -0.25981 -0.00000 -0.00000 0.00000 -0.00000 -0.25981 D72 2.68904 -0.00000 -0.00000 -0.00000 -0.00000 2.68904 D73 2.77082 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-0.00000 -0.00000 0.00885 D92 -3.12024 -0.00000 0.00000 -0.00000 -0.00000 -3.12024 D93 3.13425 -0.00000 -0.00000 0.00000 -0.00000 3.13425 D94 -0.00632 -0.00000 -0.00000 0.00000 -0.00000 -0.00632 D95 -0.00689 -0.00000 -0.00000 0.00000 -0.00000 -0.00689 D96 3.13573 0.00000 -0.00000 0.00000 0.00000 3.13573 D97 -0.00478 0.00000 0.00000 0.00000 0.00000 -0.00478 D98 -3.14010 -0.00000 0.00000 -0.00000 -0.00000 -3.14010 D99 3.12451 0.00000 -0.00000 0.00000 0.00000 3.12451 D100 -0.01082 0.00000 -0.00000 0.00000 0.00000 -0.01082 D101 -0.00135 -0.00000 -0.00000 0.00000 -0.00000 -0.00135 D102 -3.13954 -0.00000 -0.00000 0.00000 0.00000 -3.13954 D103 3.13399 0.00000 -0.00000 0.00000 0.00000 3.13399 D104 -0.00420 -0.00000 -0.00000 0.00000 0.00000 -0.00420 D105 0.00328 -0.00000 0.00000 -0.00000 0.00000 0.00328 D106 -3.14003 -0.00000 -0.00000 0.00000 0.00000 -3.14003 D107 3.14146 0.00000 0.00000 -0.00000 -0.00000 3.14146 D108 -0.00185 -0.00000 0.00000 -0.00000 -0.00000 -0.00185 D109 0.00090 0.00000 0.00000 -0.00000 0.00000 0.00090 D110 3.14146 -0.00000 -0.00000 -0.00000 -0.00000 3.14146 D111 -3.13897 0.00000 0.00000 -0.00000 -0.00000 -3.13897 D112 0.00159 -0.00000 0.00000 -0.00000 -0.00000 0.00159 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000012 0.000006 NO RMS Displacement 0.000002 0.000004 YES Predicted change in Energy=-7.471156D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.698630 5.255616 7.297031 2 9 0 -1.098346 8.020866 3.889228 3 9 0 3.916395 9.708278 4.006344 4 8 0 3.114788 5.639114 4.848445 5 1 0 3.293426 5.419489 3.912402 6 7 0 5.245569 7.458532 0.932354 7 7 0 4.379169 6.034005 2.446614 8 7 0 4.970323 7.082086 3.068859 9 7 0 2.057547 7.509882 8.469823 10 7 0 -0.507699 9.397694 15.390485 11 6 0 4.568133 6.309406 1.168451 12 6 0 5.475832 7.918193 2.150800 13 6 0 4.955345 7.170362 4.518992 14 6 0 3.553388 6.928331 5.047696 15 6 0 2.441477 8.032681 4.942332 16 6 0 1.081356 7.560691 4.600095 17 6 0 0.136000 8.437680 4.212817 18 6 0 0.376374 9.857399 4.376366 19 6 0 1.664953 10.258634 4.339090 20 6 0 2.680455 9.398547 4.454181 21 6 0 3.101077 7.551030 6.299582 22 6 0 2.320460 6.882260 7.360415 23 6 0 1.044214 5.475814 8.866492 24 6 0 1.333872 6.725485 9.339876 25 6 0 0.939465 7.282818 10.648347 26 6 0 0.403380 6.470797 11.655538 27 6 0 0.027330 7.009768 12.875253 28 6 0 0.189752 8.380487 13.107043 29 6 0 0.730884 9.201244 12.111664 30 6 0 1.101391 8.651350 10.894498 31 6 0 -0.195966 8.943283 14.369971 32 1 0 4.204419 5.657429 0.387761 33 1 0 5.989662 8.831478 2.410310 34 1 0 0.851258 6.506410 4.679744 35 1 0 -0.454242 10.488456 4.687143 36 1 0 3.741213 8.326388 6.707727 37 1 0 0.481632 4.685473 9.341285 38 1 0 0.286134 5.404487 11.497222 39 1 0 -0.385541 6.374025 13.650075 40 1 0 0.857277 10.262451 12.293543 41 1 0 1.520994 9.280571 10.118842 42 1 0 5.341385 8.145046 4.803995 43 1 0 5.601835 6.391964 4.932269 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.204114 0.000000 3 F 5.964336 5.292325 0.000000 4 O 2.854496 4.933897 4.231997 0.000000 5 H 3.745122 5.104445 4.334815 0.977917 0.000000 6 N 7.612011 7.021722 4.034535 4.815212 4.104783 7 N 5.596224 6.002660 4.018358 2.742880 1.924839 8 N 5.649548 6.195406 2.981028 2.948236 2.507543 9 N 2.566316 5.585930 5.311394 4.210928 5.164031 10 N 9.355678 11.598424 12.217518 11.763671 12.728749 11 C 6.848651 6.514653 4.475570 4.012961 3.153744 12 C 6.916666 6.800918 3.013186 4.248060 3.756283 13 C 4.689344 6.145497 2.789846 2.416797 2.489073 14 C 3.361192 4.916738 2.990701 1.376282 1.906063 15 C 3.715982 3.693172 2.420554 2.488238 2.935191 16 C 3.601092 2.338417 3.605845 2.808733 3.154507 17 C 4.698906 1.342407 3.993549 4.136323 4.378248 18 C 5.608481 2.405194 3.562429 5.051307 5.330994 19 C 5.812120 3.584105 2.341495 4.868411 5.123603 20 C 5.119536 4.061591 1.350569 3.804921 4.062285 21 C 2.868918 4.864742 3.252292 2.400294 3.206103 22 C 1.742603 5.003379 4.667245 2.913136 3.869774 23 C 1.714631 5.986737 7.055793 4.523125 5.441061 24 C 2.542986 6.107639 6.634232 4.952254 5.916329 25 C 3.989637 7.098104 7.672103 6.408795 7.374692 26 C 4.706477 8.060612 9.018466 7.374277 8.331493 27 C 6.081682 9.112526 10.053076 8.708659 9.671043 28 C 6.767406 9.314325 9.923388 9.180164 10.146020 29 C 6.299620 8.505753 8.723576 8.433631 9.385957 30 C 4.982918 7.369543 7.515851 7.048553 7.999975 31 C 8.198468 10.559883 11.175934 10.608397 11.573838 32 H 7.360600 6.779780 5.439345 4.591876 3.648234 33 H 7.421575 7.285887 2.759445 4.939695 4.600830 34 H 3.022039 2.592190 4.483357 2.429863 2.781078 35 H 6.231291 2.672179 4.491618 6.023297 6.351351 36 H 3.734845 5.608798 3.039371 3.327278 4.057636 37 H 2.446451 6.583776 8.092451 5.294200 6.157737 38 H 4.433837 8.163565 9.370947 7.229285 8.159259 39 H 6.779070 9.924430 11.073637 9.500584 10.453144 40 H 7.123301 8.915250 8.851157 9.049922 9.981615 41 H 4.918785 6.874293 6.579021 6.601325 7.521261 42 H 5.275765 6.505563 2.260650 3.352521 3.523880 43 H 4.703020 6.973786 3.833534 2.599848 2.704550 6 7 8 9 10 6 N 0.000000 7 N 2.252311 0.000000 8 N 2.186807 1.354668 0.000000 9 N 8.184103 6.621721 6.151234 0.000000 10 N 15.681135 14.238669 13.681857 7.618392 0.000000 11 C 1.354677 1.321081 2.090537 7.813720 15.413236 12 C 1.322467 2.200077 1.340690 7.195932 14.604138 13 C 3.609881 2.432702 1.452894 4.911372 12.369124 14 C 4.481141 2.871822 2.438675 3.779774 11.382595 15 C 4.926713 3.738712 3.287643 3.586629 10.941883 16 C 5.550083 4.224195 4.206876 3.991281 11.060389 17 C 6.150436 5.186676 5.149461 4.761853 11.237270 18 C 6.428440 5.862137 5.524156 5.009348 11.059102 19 C 5.680425 5.366184 4.757038 4.977220 11.295794 20 C 4.769353 4.270375 3.539577 4.481121 11.391535 21 C 5.780531 4.333619 3.761856 2.408442 9.953791 22 C 7.085782 5.394744 5.047687 1.301468 8.877383 23 C 9.194189 7.255918 7.183801 2.306864 7.768659 24 C 9.301889 7.567631 7.257864 1.376944 6.866000 25 C 10.628919 8.981065 8.587010 2.459193 5.390256 26 C 11.807163 10.040019 9.744829 3.736944 4.831834 27 C 13.040868 11.342272 10.981975 4.876445 3.509251 28 C 13.214928 11.691961 11.193964 5.074488 2.595237 29 C 12.181806 10.805304 10.209603 4.228918 3.510462 30 C 10.855475 9.431918 8.869715 2.845388 4.833229 31 C 14.573412 13.098176 12.564622 6.476474 1.159791 32 H 2.150476 2.100290 3.131220 8.565066 16.164014 33 H 2.150119 3.228136 2.129111 7.343421 14.526570 34 H 5.853156 4.201928 4.460162 4.102047 11.177042 35 H 7.467712 6.944348 6.606671 5.430437 10.758910 36 H 6.030853 4.880481 4.037370 2.570291 9.725803 37 H 10.054604 8.034041 8.076844 3.349663 7.731535 38 H 11.850380 9.953026 9.787402 4.090933 5.633239 39 H 13.950841 12.179311 11.880604 5.838995 3.490920 40 H 12.497827 11.280315 10.588988 4.861905 3.493138 41 H 10.078881 8.807523 8.150673 2.478406 5.649737 42 H 3.933203 3.307506 2.068397 4.962390 12.159551 43 H 4.154974 2.793122 2.085035 5.130887 12.479387 11 12 13 14 15 11 C 0.000000 12 C 2.092158 0.000000 13 C 3.480992 2.537418 0.000000 14 C 4.057255 3.614917 1.517758 0.000000 15 C 4.662030 4.124690 2.691160 1.570680 0.000000 16 C 5.049704 5.043637 3.894448 2.590592 1.479808 17 C 5.782864 5.747659 4.992586 3.828014 2.451823 18 C 6.360017 5.892209 5.311072 4.373047 2.813283 19 C 5.837620 4.978863 4.516245 3.893485 2.433466 20 C 4.888982 3.912946 3.184985 2.686305 1.470031 21 C 5.479269 4.794441 2.598792 1.469543 1.584042 22 C 6.612157 6.178156 3.885782 2.621241 2.680529 23 C 8.507216 8.408626 6.088449 4.794682 4.887632 24 C 8.798054 8.382195 6.045983 4.836342 4.719527 25 C 10.197215 9.653529 7.328638 6.190763 5.947851 26 C 11.284956 10.870363 8.493532 7.334540 7.187521 27 C 12.576113 12.063387 9.702486 8.585475 8.354980 28 C 12.883694 12.173563 9.895954 8.853015 8.476658 29 C 11.951616 11.107636 8.922961 7.939289 7.462640 30 C 10.587681 9.804362 7.595615 6.570097 6.132443 31 C 14.279849 13.510302 11.257045 10.248049 9.831870 32 H 1.080203 3.136216 4.463174 4.873810 5.430829 33 H 3.150208 1.079563 2.876744 4.063644 4.431572 34 H 5.116947 5.456682 4.160554 2.759514 2.219742 35 H 7.420909 6.942986 6.348358 5.372670 3.805409 36 H 5.952780 4.892965 2.757004 2.178426 2.211831 37 H 9.280725 9.332502 7.031592 5.735940 5.864774 38 H 11.217749 10.982135 8.579950 7.388737 7.383731 39 H 13.428850 12.998980 10.608294 9.477518 9.304190 40 H 12.375973 11.388672 9.316589 8.419482 7.843588 41 H 9.910721 8.999251 6.899716 5.948125 5.403774 42 H 4.145440 2.666268 1.086398 2.176399 2.905379 43 H 3.904060 3.175189 1.093001 2.120648 3.560887 16 17 18 19 20 16 C 0.000000 17 C 1.346399 0.000000 18 C 2.412866 1.449183 0.000000 19 C 2.772654 2.381075 1.350117 0.000000 20 C 2.440518 2.730526 2.350615 1.335754 0.000000 21 C 2.639626 3.732615 4.054887 3.638283 2.644947 22 C 3.100809 4.135041 4.640633 4.577990 3.861022 23 C 4.748709 5.590545 6.309163 6.614987 6.126468 24 C 4.819425 5.536536 5.946606 6.131934 5.729621 25 C 6.056294 6.587511 6.803182 7.013453 6.773112 26 C 7.171248 7.702870 8.028459 8.334848 8.100391 27 C 8.360188 8.780008 8.970057 9.279171 9.146573 28 C 8.592741 8.894572 8.856683 9.087390 9.061571 29 C 7.696618 7.957933 7.771169 7.899587 7.904227 30 C 6.388228 6.754442 6.668302 6.773060 6.673037 31 C 9.949553 10.175147 10.051633 10.286483 10.334600 32 H 5.578502 6.238019 6.942812 6.575179 5.731859 33 H 5.522818 6.137545 6.035469 4.945712 3.930626 34 H 1.082034 2.111733 3.398041 3.854521 3.429475 35 H 3.307181 2.186105 1.088457 2.159849 3.326936 36 H 3.478972 4.385717 4.370513 3.695249 2.711678 37 H 5.577224 6.363937 7.170099 7.581710 7.136643 38 H 7.269935 7.892106 8.398997 8.758009 8.443323 39 H 9.244572 9.674322 9.935597 10.295103 10.154434 40 H 8.157136 8.315537 7.942105 7.995353 8.094807 41 H 5.797228 6.124525 5.883785 5.863690 5.783308 42 H 4.304752 5.247013 5.269379 4.266092 2.962124 43 H 4.680918 5.880299 6.294737 5.549958 4.219309 21 22 23 24 25 21 C 0.000000 22 C 1.477153 0.000000 23 C 3.889246 2.423875 0.000000 24 C 3.612191 2.217251 1.367359 0.000000 25 C 4.863770 3.588606 2.539929 1.475897 0.000000 26 C 6.093500 4.721503 3.029758 2.508580 1.400429 27 C 7.278759 5.973956 4.411035 3.779784 2.421913 28 C 7.450190 6.309385 5.210518 4.270784 2.795020 29 C 6.490094 5.520762 4.950570 3.765075 2.421810 30 C 5.130565 4.135886 3.768303 2.485931 1.399889 31 C 8.828366 7.727490 6.621908 5.706215 4.230465 32 H 6.304975 7.325804 9.050346 9.461561 10.889510 33 H 5.010978 6.462664 8.797740 8.609905 9.786117 34 H 2.962566 3.079906 4.316043 4.690175 6.019536 35 H 4.885563 5.277310 6.696186 6.245416 6.910462 36 H 1.085143 2.128390 4.478822 3.909781 4.946445 37 H 4.932024 3.482960 1.080076 2.210874 2.943506 38 H 6.288641 4.841019 2.738705 2.738053 2.162304 39 H 8.220194 6.865899 5.072834 4.653786 3.404691 40 H 6.950828 6.156488 5.889951 4.632648 3.404650 41 H 4.480483 3.741653 4.033842 2.677736 2.146991 42 H 2.758371 4.154021 6.488017 6.216874 7.367277 43 H 3.076812 4.111411 6.090103 6.144407 7.429997 26 27 28 29 30 26 C 0.000000 27 C 1.385499 0.000000 28 C 2.408199 1.399635 0.000000 29 C 2.787589 2.425000 1.399015 0.000000 30 C 2.412719 2.787793 2.408279 1.386057 0.000000 31 C 3.720289 2.454083 1.435446 2.454699 3.721193 32 H 11.919407 13.236856 13.612962 12.730828 11.357106 33 H 11.056835 12.181259 12.176306 11.041184 9.793318 34 H 6.990248 8.252188 8.658471 7.906331 6.579248 35 H 8.089229 8.909452 8.703619 7.627907 6.657793 36 H 6.250215 7.318798 7.318951 6.247399 4.960173 37 H 2.923914 4.254136 5.283868 5.303708 4.304039 38 H 1.084356 2.131403 3.384877 3.871783 3.401476 39 H 2.147077 1.083965 2.156788 3.406799 3.871741 40 H 3.871655 3.406926 2.156191 1.084074 2.147689 41 H 3.391951 3.871096 3.392890 2.145205 1.083341 42 H 8.609916 9.730018 9.774219 8.704843 7.438287 43 H 8.498971 9.723569 10.003589 9.119317 7.804293 31 32 33 34 35 31 C 0.000000 32 H 15.022064 0.000000 33 H 13.465065 4.165620 0.000000 34 H 10.046668 5.512311 6.079430 0.000000 35 H 9.808742 7.970359 7.032314 4.190594 0.000000 36 H 8.636662 6.876035 4.876313 3.972012 5.134115 37 H 6.623879 9.745225 9.775794 5.018206 7.497433 38 H 4.583469 11.782913 11.262613 6.929040 8.530655 39 H 2.674934 14.052409 13.153501 9.056160 9.862424 40 H 2.676019 13.196865 11.227972 8.489866 7.721948 41 H 4.597153 10.724825 8.921443 6.142338 5.904566 42 H 11.081847 5.194617 2.573165 4.781402 6.252561 43 H 11.366352 4.810911 3.530144 4.758661 7.315559 36 37 38 39 40 36 H 0.000000 37 H 5.551284 0.000000 38 H 6.588955 2.281067 0.000000 39 H 8.308912 4.708384 2.454777 0.000000 40 H 6.577748 6.321363 4.955820 4.301701 0.000000 41 H 4.180377 4.774914 4.295211 4.955047 2.476678 42 H 2.493517 7.494854 8.824143 10.685847 8.982425 43 H 3.218099 6.969075 8.504727 10.575875 9.574960 41 42 43 41 H 0.000000 42 H 6.643222 0.000000 43 H 7.204017 1.776959 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3249914 0.0642611 0.0618947 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.0082458567 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2862.9741247864 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ 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-94797.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= 36561243. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 2294. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 1876 1807. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1314. Iteration 1 A^-1*A deviation from orthogonality is 2.10D-15 for 2433 2010. Error on total polarization charges = 0.00838 SCF Done: E(RwB97XD) = -1754.31092692 A.U. after 1 cycles NFock= 1 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 0.000001554 -0.000000310 0.000000080 2 9 -0.000000189 -0.000002482 -0.000000281 3 9 -0.000001260 0.000001162 0.000000158 4 8 0.000001455 0.000000576 0.000000134 5 1 0.000001668 0.000000600 0.000000179 6 7 0.000000224 0.000001863 0.000000096 7 7 0.000001432 0.000001211 0.000000188 8 7 0.000000525 0.000001757 0.000000190 9 7 0.000000044 -0.000000051 0.000000010 10 7 -0.000001542 -0.000001452 -0.000000203 11 6 0.000001196 0.000001351 0.000000191 12 6 -0.000000119 0.000002088 0.000000104 13 6 0.000000429 0.000001841 0.000000110 14 6 0.000000515 0.000000786 0.000000092 15 6 -0.000000396 0.000000093 -0.000000008 16 6 0.000000133 -0.000000845 0.000000015 17 6 -0.000000301 -0.000001612 -0.000000115 18 6 -0.000001617 -0.000001473 -0.000000278 19 6 -0.000001753 -0.000000280 -0.000000187 20 6 -0.000001141 0.000000036 -0.000000122 21 6 0.000000025 0.000000638 0.000000065 22 6 0.000000440 0.000000175 0.000000084 23 6 0.000001383 -0.000000662 0.000000052 24 6 0.000000514 -0.000000400 -0.000000002 25 6 0.000000025 -0.000000657 -0.000000030 26 6 0.000000565 -0.000000959 -0.000000076 27 6 0.000000150 -0.000001216 -0.000000066 28 6 -0.000000783 -0.000001057 -0.000000172 29 6 -0.000001297 -0.000000684 -0.000000154 30 6 -0.000000913 -0.000000562 -0.000000121 31 6 -0.000001336 -0.000001164 -0.000000067 32 1 0.000001638 0.000001067 0.000000199 33 1 -0.000000705 0.000002456 0.000000102 34 1 0.000000864 -0.000000977 -0.000000002 35 1 -0.000001928 -0.000001940 -0.000000318 36 1 -0.000000502 0.000001110 0.000000040 37 1 0.000001920 -0.000001052 0.000000088 38 1 0.000001307 -0.000001050 0.000000035 39 1 0.000000554 -0.000001420 -0.000000029 40 1 -0.000002075 -0.000000623 -0.000000185 41 1 -0.000001318 -0.000000272 -0.000000117 42 1 -0.000000305 0.000002105 0.000000105 43 1 0.000000916 0.000002287 0.000000216 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002482 RMS 0.000000967 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000425 RMS 0.000000118 Search for a local minimum. Step number 44 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 44 Trust test= 0.00D+00 RLast= 7.99D-06 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 0 -1 0 -1 -1 -1 -1 0 -1 -1 0 -1 -1 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 ITU= 1 -1 1 0 Eigenvalues --- 0.00079 0.00216 0.00441 0.00923 0.01122 Eigenvalues --- 0.01260 0.01531 0.01555 0.01666 0.01804 Eigenvalues --- 0.01857 0.01922 0.01970 0.02034 0.02101 Eigenvalues --- 0.02104 0.02152 0.02160 0.02172 0.02194 Eigenvalues --- 0.02212 0.02214 0.02224 0.02237 0.02388 Eigenvalues --- 0.02459 0.02505 0.02527 0.02577 0.02635 Eigenvalues --- 0.02947 0.03364 0.04781 0.05189 0.05372 Eigenvalues --- 0.05698 0.05886 0.06623 0.06793 0.07028 Eigenvalues --- 0.08021 0.08190 0.09234 0.10180 0.12158 Eigenvalues --- 0.12958 0.15406 0.15850 0.15951 0.15963 Eigenvalues --- 0.15999 0.16002 0.16007 0.16025 0.16103 Eigenvalues --- 0.16634 0.17740 0.18781 0.20645 0.20713 Eigenvalues --- 0.22011 0.22724 0.22916 0.23162 0.23812 Eigenvalues --- 0.23939 0.24196 0.24587 0.24653 0.24964 Eigenvalues --- 0.24988 0.25173 0.25324 0.25973 0.28285 Eigenvalues --- 0.29264 0.30061 0.30510 0.30971 0.32513 Eigenvalues --- 0.33257 0.33915 0.34392 0.34812 0.34994 Eigenvalues --- 0.35144 0.35174 0.35272 0.35373 0.35402 Eigenvalues --- 0.35433 0.35487 0.35603 0.35752 0.35828 Eigenvalues --- 0.35992 0.36072 0.36648 0.40244 0.41541 Eigenvalues --- 0.42018 0.42546 0.44277 0.45822 0.46501 Eigenvalues --- 0.46654 0.47856 0.48249 0.48978 0.50189 Eigenvalues --- 0.50552 0.51187 0.51816 0.52333 0.53658 Eigenvalues --- 0.54898 0.56479 0.57101 0.58218 0.60445 Eigenvalues --- 0.64395 0.68574 1.28437 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 44 43 42 41 40 39 38 37 36 35 RFO step: Lambda=-3.75348676D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.09306 0.90694 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000300 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29304 0.00000 -0.00000 0.00000 0.00000 3.29304 R2 3.24018 0.00000 0.00000 -0.00000 -0.00000 3.24018 R3 2.53678 0.00000 0.00000 -0.00000 0.00000 2.53678 R4 2.55221 0.00000 -0.00000 0.00000 0.00000 2.55221 R5 1.84800 -0.00000 0.00000 -0.00000 -0.00000 1.84800 R6 2.60080 -0.00000 0.00000 -0.00000 -0.00000 2.60080 R7 2.55997 -0.00000 -0.00000 0.00000 0.00000 2.55997 R8 2.49910 0.00000 0.00000 -0.00000 0.00000 2.49910 R9 2.55995 0.00000 -0.00000 -0.00000 -0.00000 2.55995 R10 2.49648 -0.00000 0.00000 -0.00000 -0.00000 2.49648 R11 2.53354 0.00000 -0.00000 -0.00000 -0.00000 2.53354 R12 2.74557 -0.00000 -0.00000 -0.00000 -0.00000 2.74557 R13 2.45942 -0.00000 -0.00000 0.00000 0.00000 2.45942 R14 2.60205 -0.00000 -0.00000 0.00000 -0.00000 2.60205 R15 2.19169 -0.00000 -0.00000 0.00000 -0.00000 2.19169 R16 2.04129 -0.00000 0.00000 0.00000 0.00000 2.04129 R17 2.04008 0.00000 -0.00000 0.00000 -0.00000 2.04008 R18 2.86815 -0.00000 0.00000 -0.00000 -0.00000 2.86815 R19 2.05300 -0.00000 -0.00000 0.00000 -0.00000 2.05300 R20 2.06547 0.00000 -0.00000 0.00000 0.00000 2.06547 R21 2.96816 -0.00000 0.00000 0.00000 0.00000 2.96816 R22 2.77703 -0.00000 -0.00000 -0.00000 -0.00000 2.77703 R23 2.79643 -0.00000 -0.00000 0.00000 -0.00000 2.79643 R24 2.77796 0.00000 -0.00000 0.00000 -0.00000 2.77796 R25 2.99340 0.00000 0.00000 -0.00000 0.00000 2.99340 R26 2.54433 -0.00000 -0.00000 0.00000 0.00000 2.54433 R27 2.04475 -0.00000 -0.00000 0.00000 0.00000 2.04475 R28 2.73856 -0.00000 -0.00000 0.00000 -0.00000 2.73856 R29 2.55135 0.00000 0.00000 -0.00000 0.00000 2.55135 R30 2.05689 -0.00000 0.00000 -0.00000 0.00000 2.05689 R31 2.52421 0.00000 0.00000 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3.08812 D55 -2.51433 -0.00000 -0.00000 -0.00000 -0.00000 -2.51433 D56 0.51490 -0.00000 -0.00000 -0.00000 -0.00000 0.51490 D57 1.21944 -0.00000 -0.00000 -0.00000 -0.00000 1.21944 D58 -2.03451 -0.00000 -0.00000 -0.00000 -0.00000 -2.03451 D59 -0.22433 -0.00000 -0.00000 -0.00000 -0.00000 -0.22433 D60 -2.56578 -0.00000 -0.00000 -0.00000 -0.00000 -2.56578 D61 2.28271 -0.00000 -0.00000 0.00000 0.00000 2.28271 D62 -0.05874 -0.00000 -0.00000 0.00000 0.00000 -0.05874 D63 3.13203 -0.00000 -0.00000 -0.00000 -0.00000 3.13203 D64 -0.20394 -0.00000 -0.00000 -0.00000 -0.00000 -0.20394 D65 -0.02665 -0.00000 0.00000 0.00000 0.00000 -0.02665 D66 2.92057 0.00000 -0.00000 0.00000 0.00000 2.92057 D67 -2.83768 0.00000 -0.00000 0.00000 -0.00000 -2.83768 D68 0.48450 0.00000 -0.00000 0.00000 -0.00000 0.48450 D69 0.49456 -0.00000 0.00000 0.00000 0.00000 0.49456 D70 -2.46644 -0.00000 -0.00000 0.00000 0.00000 -2.46644 D71 -0.25981 0.00000 0.00000 -0.00000 0.00000 -0.25981 D72 2.68904 0.00000 0.00000 -0.00000 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-0.00000 0.02182 D91 0.00885 -0.00000 0.00000 -0.00000 -0.00000 0.00884 D92 -3.12024 0.00000 0.00000 -0.00000 0.00000 -3.12024 D93 3.13425 0.00000 0.00000 0.00000 0.00000 3.13425 D94 -0.00632 0.00000 0.00000 0.00000 0.00000 -0.00632 D95 -0.00689 0.00000 0.00000 0.00000 0.00000 -0.00689 D96 3.13573 -0.00000 -0.00000 0.00000 0.00000 3.13573 D97 -0.00478 -0.00000 -0.00000 0.00000 0.00000 -0.00478 D98 -3.14010 0.00000 0.00000 0.00000 0.00000 -3.14010 D99 3.12451 -0.00000 -0.00000 -0.00000 -0.00000 3.12451 D100 -0.01082 -0.00000 -0.00000 0.00000 -0.00000 -0.01082 D101 -0.00135 0.00000 0.00000 0.00000 0.00000 -0.00135 D102 -3.13954 0.00000 -0.00000 0.00000 0.00000 -3.13954 D103 3.13399 -0.00000 -0.00000 -0.00000 -0.00000 3.13399 D104 -0.00420 0.00000 -0.00000 0.00000 0.00000 -0.00420 D105 0.00328 -0.00000 -0.00000 -0.00000 -0.00000 0.00328 D106 -3.14003 0.00000 -0.00000 -0.00000 -0.00000 -3.14003 D107 3.14146 -0.00000 0.00000 -0.00000 -0.00000 3.14146 D108 -0.00185 -0.00000 0.00000 -0.00000 -0.00000 -0.00185 D109 0.00090 -0.00000 -0.00000 0.00000 0.00000 0.00090 D110 3.14146 0.00000 0.00000 0.00000 0.00000 3.14146 D111 -3.13897 -0.00000 0.00000 -0.00000 -0.00000 -3.13897 D112 0.00159 0.00000 0.00000 -0.00000 0.00000 0.00159 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000017 0.000006 NO RMS Displacement 0.000003 0.000004 YES Predicted change in Energy=-7.594967D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.698627 5.255617 7.297030 2 9 0 -1.098345 8.020865 3.889219 3 9 0 3.916395 9.708279 4.006347 4 8 0 3.114787 5.639114 4.848445 5 1 0 3.293426 5.419489 3.912403 6 7 0 5.245570 7.458532 0.932356 7 7 0 4.379170 6.034005 2.446615 8 7 0 4.970323 7.082086 3.068861 9 7 0 2.057544 7.509883 8.469822 10 7 0 -0.507692 9.397693 15.390489 11 6 0 4.568134 6.309406 1.168452 12 6 0 5.475832 7.918194 2.150802 13 6 0 4.955344 7.170362 4.518993 14 6 0 3.553387 6.928332 5.047697 15 6 0 2.441476 8.032682 4.942331 16 6 0 1.081356 7.560690 4.600091 17 6 0 0.136001 8.437679 4.212811 18 6 0 0.376373 9.857398 4.376359 19 6 0 1.664953 10.258634 4.339087 20 6 0 2.680455 9.398547 4.454181 21 6 0 3.101075 7.551031 6.299582 22 6 0 2.320457 6.882261 7.360414 23 6 0 1.044211 5.475815 8.866492 24 6 0 1.333870 6.725486 9.339876 25 6 0 0.939464 7.282818 10.648347 26 6 0 0.403380 6.470796 11.655539 27 6 0 0.027332 7.009767 12.875255 28 6 0 0.189755 8.380486 13.107045 29 6 0 0.730886 9.201243 12.111666 30 6 0 1.101391 8.651350 10.894499 31 6 0 -0.195961 8.943281 14.369974 32 1 0 4.204421 5.657428 0.387763 33 1 0 5.989662 8.831479 2.410313 34 1 0 0.851257 6.506409 4.679741 35 1 0 -0.454244 10.488455 4.687134 36 1 0 3.741210 8.326389 6.707727 37 1 0 0.481630 4.685473 9.341284 38 1 0 0.286134 5.404487 11.497222 39 1 0 -0.385537 6.374024 13.650077 40 1 0 0.857279 10.262450 12.293545 41 1 0 1.520993 9.280572 10.118843 42 1 0 5.341384 8.145046 4.803997 43 1 0 5.601834 6.391964 4.932271 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.204116 0.000000 3 F 5.964335 5.292325 0.000000 4 O 2.854497 4.933896 4.231997 0.000000 5 H 3.745122 5.104443 4.334816 0.977917 0.000000 6 N 7.612011 7.021717 4.034537 4.815212 4.104782 7 N 5.596225 6.002657 4.018360 2.742880 1.924839 8 N 5.649549 6.195403 2.981029 2.948236 2.507543 9 N 2.566316 5.585935 5.311392 4.210927 5.164031 10 N 9.355678 11.598437 12.217516 11.763671 12.728749 11 C 6.848651 6.514649 4.475572 4.012961 3.153744 12 C 6.916666 6.800915 3.013187 4.248060 3.756283 13 C 4.689344 6.145496 2.789846 2.416797 2.489072 14 C 3.361192 4.916738 2.990700 1.376282 1.906063 15 C 3.715982 3.693171 2.420554 2.488238 2.935191 16 C 3.601093 2.338417 3.605845 2.808733 3.154507 17 C 4.698907 1.342407 3.993549 4.136322 4.378247 18 C 5.608482 2.405194 3.562429 5.051306 5.330993 19 C 5.812121 3.584105 2.341495 4.868411 5.123603 20 C 5.119537 4.061591 1.350569 3.804921 4.062285 21 C 2.868918 4.864743 3.252291 2.400294 3.206103 22 C 1.742603 5.003381 4.667243 2.913136 3.869774 23 C 1.714631 5.986742 7.055792 4.523125 5.441061 24 C 2.542986 6.107646 6.634231 4.952254 5.916329 25 C 3.989637 7.098112 7.672102 6.408795 7.374692 26 C 4.706477 8.060622 9.018465 7.374277 8.331493 27 C 6.081683 9.112536 10.053075 8.708659 9.671043 28 C 6.767406 9.314336 9.923386 9.180164 10.146020 29 C 6.299620 8.505764 8.723575 8.433631 9.385957 30 C 4.982918 7.369552 7.515849 7.048553 7.999975 31 C 8.198468 10.559895 11.175933 10.608397 11.573838 32 H 7.360600 6.779775 5.439347 4.591876 3.648234 33 H 7.421575 7.285883 2.759445 4.939695 4.600830 34 H 3.022040 2.592190 4.483358 2.429862 2.781077 35 H 6.231293 2.672179 4.491618 6.023297 6.351350 36 H 3.734845 5.608799 3.039369 3.327278 4.057636 37 H 2.446451 6.583781 8.092450 5.294200 6.157738 38 H 4.433837 8.163573 9.370946 7.229285 8.159259 39 H 6.779070 9.924442 11.073636 9.500584 10.453144 40 H 7.123301 8.915261 8.851156 9.049923 9.981615 41 H 4.918785 6.874301 6.579019 6.601325 7.521262 42 H 5.275765 6.505563 2.260649 3.352521 3.523880 43 H 4.703020 6.973785 3.833534 2.599848 2.704549 6 7 8 9 10 6 N 0.000000 7 N 2.252311 0.000000 8 N 2.186807 1.354668 0.000000 9 N 8.184103 6.621721 6.151234 0.000000 10 N 15.681134 14.238669 13.681857 7.618391 0.000000 11 C 1.354677 1.321081 2.090537 7.813720 15.413236 12 C 1.322467 2.200077 1.340690 7.195932 14.604136 13 C 3.609881 2.432702 1.452894 4.911372 12.369122 14 C 4.481141 2.871822 2.438675 3.779774 11.382595 15 C 4.926712 3.738712 3.287642 3.586630 10.941885 16 C 5.550081 4.224194 4.206875 3.991283 11.060395 17 C 6.150432 5.186674 5.149459 4.761857 11.237280 18 C 6.428436 5.862136 5.524155 5.009352 11.059112 19 C 5.680423 5.366183 4.757037 4.977222 11.295800 20 C 4.769353 4.270375 3.539576 4.481122 11.391537 21 C 5.780530 4.333619 3.761856 2.408442 9.953790 22 C 7.085782 5.394744 5.047687 1.301468 8.877383 23 C 9.194188 7.255919 7.183801 2.306864 7.768659 24 C 9.301889 7.567631 7.257863 1.376944 6.866000 25 C 10.628918 8.981065 8.587009 2.459193 5.390256 26 C 11.807162 10.040019 9.744829 3.736944 4.831834 27 C 13.040868 11.342272 10.981974 4.876445 3.509251 28 C 13.214928 11.691961 11.193963 5.074487 2.595237 29 C 12.181806 10.805304 10.209603 4.228918 3.510462 30 C 10.855474 9.431918 8.869715 2.845388 4.833229 31 C 14.573412 13.098176 12.564621 6.476474 1.159791 32 H 2.150476 2.100290 3.131220 8.565066 16.164015 33 H 2.150119 3.228136 2.129111 7.343421 14.526568 34 H 5.853154 4.201926 4.460161 4.102049 11.177048 35 H 7.467708 6.944346 6.606669 5.430442 10.758924 36 H 6.030852 4.880481 4.037370 2.570291 9.725802 37 H 10.054604 8.034042 8.076844 3.349663 7.731536 38 H 11.850380 9.953026 9.787402 4.090933 5.633239 39 H 13.950841 12.179311 11.880603 5.838995 3.490920 40 H 12.497827 11.280315 10.588987 4.861905 3.493138 41 H 10.078881 8.807523 8.150673 2.478406 5.649737 42 H 3.933203 3.307506 2.068397 4.962390 12.159549 43 H 4.154974 2.793122 2.085035 5.130887 12.479384 11 12 13 14 15 11 C 0.000000 12 C 2.092158 0.000000 13 C 3.480992 2.537418 0.000000 14 C 4.057255 3.614917 1.517758 0.000000 15 C 4.662030 4.124690 2.691161 1.570681 0.000000 16 C 5.049702 5.043635 3.894448 2.590592 1.479808 17 C 5.782860 5.747656 4.992586 3.828014 2.451823 18 C 6.360014 5.892207 5.311072 4.373047 2.813283 19 C 5.837618 4.978861 4.516245 3.893485 2.433466 20 C 4.888981 3.912945 3.184985 2.686305 1.470031 21 C 5.479269 4.794441 2.598792 1.469543 1.584042 22 C 6.612156 6.178156 3.885782 2.621240 2.680529 23 C 8.507217 8.408626 6.088448 4.794682 4.887633 24 C 8.798054 8.382195 6.045982 4.836342 4.719528 25 C 10.197215 9.653529 7.328637 6.190763 5.947853 26 C 11.284955 10.870362 8.493530 7.334539 7.187522 27 C 12.576113 12.063387 9.702484 8.585474 8.354982 28 C 12.883695 12.173562 9.895953 8.853015 8.476660 29 C 11.951616 11.107635 8.922960 7.939289 7.462641 30 C 10.587681 9.804361 7.595614 6.570097 6.132445 31 C 14.279849 13.510301 11.257043 10.248048 9.831873 32 H 1.080203 3.136216 4.463174 4.873810 5.430829 33 H 3.150208 1.079563 2.876744 4.063643 4.431571 34 H 5.116945 5.456680 4.160553 2.759514 2.219742 35 H 7.420906 6.942984 6.348358 5.372670 3.805409 36 H 5.952780 4.892965 2.757004 2.178426 2.211830 37 H 9.280726 9.332501 7.031592 5.735940 5.864775 38 H 11.217749 10.982134 8.579949 7.388736 7.383732 39 H 13.428850 12.998979 10.608292 9.477517 9.304192 40 H 12.375973 11.388671 9.316588 8.419482 7.843589 41 H 9.910721 8.999251 6.899715 5.948125 5.403776 42 H 4.145440 2.666268 1.086398 2.176399 2.905379 43 H 3.904060 3.175189 1.093001 2.120648 3.560888 16 17 18 19 20 16 C 0.000000 17 C 1.346399 0.000000 18 C 2.412866 1.449183 0.000000 19 C 2.772654 2.381075 1.350117 0.000000 20 C 2.440518 2.730526 2.350615 1.335755 0.000000 21 C 2.639626 3.732616 4.054888 3.638283 2.644947 22 C 3.100810 4.135043 4.640635 4.577991 3.861022 23 C 4.748712 5.590549 6.309166 6.614990 6.126469 24 C 4.819428 5.536541 5.946610 6.131937 5.729622 25 C 6.056298 6.587517 6.803188 7.013457 6.773113 26 C 7.171253 7.702877 8.028466 8.334852 8.100393 27 C 8.360192 8.780016 8.970065 9.279176 9.146575 28 C 8.592746 8.894581 8.856691 9.087395 9.061573 29 C 7.696623 7.957941 7.771177 7.899592 7.904229 30 C 6.388232 6.754449 6.668310 6.773064 6.673039 31 C 9.949558 10.175156 10.051643 10.286489 10.334602 32 H 5.578500 6.238015 6.942809 6.575177 5.731858 33 H 5.522817 6.137542 6.035466 4.945710 3.930625 34 H 1.082034 2.111733 3.398041 3.854522 3.429475 35 H 3.307181 2.186105 1.088457 2.159849 3.326935 36 H 3.478972 4.385718 4.370514 3.695250 2.711678 37 H 5.577227 6.363941 7.170103 7.581712 7.136644 38 H 7.269938 7.892113 8.399003 8.758013 8.443324 39 H 9.244577 9.674330 9.935606 10.295108 10.154436 40 H 8.157141 8.315546 7.942114 7.995359 8.094809 41 H 5.797232 6.124532 5.883792 5.863695 5.783310 42 H 4.304752 5.247013 5.269379 4.266092 2.962125 43 H 4.680918 5.880298 6.294737 5.549959 4.219309 21 22 23 24 25 21 C 0.000000 22 C 1.477153 0.000000 23 C 3.889246 2.423875 0.000000 24 C 3.612191 2.217251 1.367359 0.000000 25 C 4.863770 3.588606 2.539929 1.475897 0.000000 26 C 6.093500 4.721502 3.029758 2.508580 1.400429 27 C 7.278759 5.973956 4.411035 3.779784 2.421913 28 C 7.450190 6.309385 5.210518 4.270784 2.795020 29 C 6.490094 5.520762 4.950570 3.765075 2.421810 30 C 5.130565 4.135886 3.768303 2.485931 1.399889 31 C 8.828366 7.727490 6.621908 5.706215 4.230465 32 H 6.304975 7.325804 9.050346 9.461561 10.889510 33 H 5.010978 6.462663 8.797740 8.609904 9.786116 34 H 2.962566 3.079907 4.316045 4.690178 6.019540 35 H 4.885564 5.277313 6.696191 6.245422 6.910470 36 H 1.085143 2.128390 4.478822 3.909781 4.946444 37 H 4.932024 3.482960 1.080076 2.210874 2.943506 38 H 6.288641 4.841019 2.738705 2.738053 2.162304 39 H 8.220194 6.865899 5.072834 4.653786 3.404691 40 H 6.950828 6.156488 5.889951 4.632648 3.404650 41 H 4.480483 3.741653 4.033842 2.677736 2.146991 42 H 2.758372 4.154021 6.488016 6.216873 7.367276 43 H 3.076812 4.111411 6.090103 6.144406 7.429996 26 27 28 29 30 26 C 0.000000 27 C 1.385499 0.000000 28 C 2.408199 1.399635 0.000000 29 C 2.787589 2.425000 1.399015 0.000000 30 C 2.412719 2.787793 2.408279 1.386057 0.000000 31 C 3.720289 2.454083 1.435446 2.454699 3.721193 32 H 11.919407 13.236856 13.612962 12.730828 11.357107 33 H 11.056834 12.181257 12.176305 11.041183 9.793317 34 H 6.990252 8.252192 8.658476 7.906335 6.579252 35 H 8.089238 8.909462 8.703630 7.627918 6.657803 36 H 6.250214 7.318797 7.318950 6.247398 4.960172 37 H 2.923915 4.254136 5.283868 5.303708 4.304039 38 H 1.084356 2.131403 3.384877 3.871783 3.401476 39 H 2.147077 1.083965 2.156788 3.406799 3.871741 40 H 3.871655 3.406926 2.156191 1.084074 2.147689 41 H 3.391951 3.871096 3.392890 2.145205 1.083341 42 H 8.609914 9.730016 9.774217 8.704842 7.438286 43 H 8.498969 9.723566 10.003587 9.119315 7.804292 31 32 33 34 35 31 C 0.000000 32 H 15.022065 0.000000 33 H 13.465064 4.165620 0.000000 34 H 10.046673 5.512309 6.079429 0.000000 35 H 9.808755 7.970356 7.032311 4.190594 0.000000 36 H 8.636661 6.876035 4.876312 3.972012 5.134117 37 H 6.623879 9.745226 9.775794 5.018209 7.497438 38 H 4.583469 11.782913 11.262612 6.929044 8.530662 39 H 2.674934 14.052410 13.153500 9.056165 9.862435 40 H 2.676019 13.196865 11.227971 8.489871 7.721960 41 H 4.597153 10.724825 8.921442 6.142341 5.904575 42 H 11.081845 5.194617 2.573165 4.781402 6.252561 43 H 11.366349 4.810911 3.530144 4.758660 7.315559 36 37 38 39 40 36 H 0.000000 37 H 5.551284 0.000000 38 H 6.588955 2.281067 0.000000 39 H 8.308911 4.708384 2.454777 0.000000 40 H 6.577747 6.321363 4.955820 4.301701 0.000000 41 H 4.180376 4.774914 4.295211 4.955047 2.476678 42 H 2.493517 7.494853 8.824142 10.685845 8.982424 43 H 3.218099 6.969074 8.504725 10.575872 9.574958 41 42 43 41 H 0.000000 42 H 6.643222 0.000000 43 H 7.204016 1.776959 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3249912 0.0642611 0.0618947 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.0081087044 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2862.9739876367 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ 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-94797.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= 36561243. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 543. Iteration 1 A*A^-1 deviation from orthogonality is 2.18D-15 for 2525 1779. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 543. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2157 375. Error on total polarization charges = 0.00838 SCF Done: E(RwB97XD) = -1754.31092692 A.U. after 1 cycles NFock= 1 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 0.000001604 -0.000000303 0.000000125 2 9 -0.000000157 -0.000002386 -0.000000002 3 9 -0.000001377 0.000001027 -0.000000242 4 8 0.000001467 0.000000589 0.000000135 5 1 0.000001618 0.000000627 0.000000167 6 7 0.000000305 0.000001867 0.000000112 7 7 0.000001288 0.000001310 0.000000180 8 7 0.000000535 0.000001746 0.000000144 9 7 0.000000026 0.000000035 0.000000016 10 7 -0.000001814 -0.000001343 -0.000000269 11 6 0.000001065 0.000001365 0.000000204 12 6 0.000000018 0.000002021 0.000000121 13 6 0.000000427 0.000001833 0.000000133 14 6 0.000000477 0.000000737 0.000000089 15 6 -0.000000087 0.000000165 -0.000000041 16 6 0.000000121 -0.000000907 -0.000000132 17 6 -0.000000617 -0.000001569 -0.000000172 18 6 -0.000001387 -0.000001336 -0.000000061 19 6 -0.000001721 -0.000000535 -0.000000144 20 6 -0.000001256 0.000000275 -0.000000050 21 6 0.000000106 0.000000629 0.000000026 22 6 0.000000529 0.000000101 0.000000045 23 6 0.000001395 -0.000000670 0.000000048 24 6 0.000000475 -0.000000490 0.000000028 25 6 0.000000099 -0.000000648 -0.000000027 26 6 0.000000592 -0.000000985 0.000000002 27 6 0.000000089 -0.000001106 -0.000000062 28 6 -0.000000841 -0.000001037 -0.000000112 29 6 -0.000001356 -0.000000733 -0.000000112 30 6 -0.000000852 -0.000000532 -0.000000076 31 6 -0.000001129 -0.000001312 -0.000000203 32 1 0.000001611 0.000001079 0.000000191 33 1 -0.000000674 0.000002429 0.000000099 34 1 0.000000847 -0.000001058 -0.000000001 35 1 -0.000001926 -0.000001953 -0.000000220 36 1 -0.000000507 0.000001078 0.000000033 37 1 0.000001908 -0.000001031 0.000000078 38 1 0.000001320 -0.000001062 0.000000033 39 1 0.000000525 -0.000001405 -0.000000068 40 1 -0.000002088 -0.000000627 -0.000000206 41 1 -0.000001282 -0.000000279 -0.000000110 42 1 -0.000000303 0.000002098 0.000000102 43 1 0.000000926 0.000002294 0.000000202 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002429 RMS 0.000000961 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000630 RMS 0.000000156 Search for a local minimum. Step number 45 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 45 DE= 4.55D-13 DEPred=-7.59D-12 R=-5.99D-02 Trust test=-5.99D-02 RLast= 7.20D-06 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 -1 -1 0 -1 -1 0 -1 -1 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 ITU= 1 1 -1 1 0 Eigenvalues --- 0.00177 0.00284 0.00308 0.00886 0.01133 Eigenvalues --- 0.01229 0.01530 0.01570 0.01612 0.01812 Eigenvalues --- 0.01855 0.01884 0.01961 0.02053 0.02101 Eigenvalues --- 0.02120 0.02143 0.02156 0.02163 0.02194 Eigenvalues --- 0.02211 0.02219 0.02228 0.02261 0.02366 Eigenvalues --- 0.02449 0.02495 0.02526 0.02586 0.02725 Eigenvalues --- 0.03050 0.03387 0.04808 0.05151 0.05365 Eigenvalues --- 0.05535 0.05853 0.06512 0.06596 0.07027 Eigenvalues --- 0.07984 0.08172 0.09218 0.09945 0.12028 Eigenvalues --- 0.13098 0.15054 0.15851 0.15909 0.15954 Eigenvalues --- 0.15980 0.16000 0.16005 0.16007 0.16101 Eigenvalues --- 0.16512 0.17502 0.18828 0.20401 0.20725 Eigenvalues --- 0.22016 0.22556 0.22840 0.22928 0.23760 Eigenvalues --- 0.23957 0.24194 0.24571 0.24660 0.24946 Eigenvalues --- 0.25021 0.25148 0.25477 0.25966 0.28175 Eigenvalues --- 0.28935 0.29912 0.30392 0.31011 0.32370 Eigenvalues --- 0.33291 0.33740 0.34360 0.34737 0.34996 Eigenvalues --- 0.35112 0.35147 0.35268 0.35363 0.35399 Eigenvalues --- 0.35431 0.35472 0.35609 0.35747 0.35837 Eigenvalues --- 0.35991 0.36062 0.36575 0.40176 0.41382 Eigenvalues --- 0.42028 0.42543 0.43977 0.45817 0.46418 Eigenvalues --- 0.46618 0.47721 0.48115 0.48897 0.50134 Eigenvalues --- 0.50607 0.51174 0.51601 0.52283 0.53478 Eigenvalues --- 0.54935 0.56399 0.57012 0.58229 0.60382 Eigenvalues --- 0.64364 0.68176 1.28410 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 45 44 43 42 41 40 39 38 37 36 RFO step: Lambda=-5.94537749D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.61464 0.38536 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002227 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29304 -0.00000 -0.00000 -0.00000 -0.00000 3.29304 R2 3.24018 -0.00000 0.00000 -0.00000 -0.00000 3.24018 R3 2.53678 -0.00000 -0.00000 0.00000 0.00000 2.53678 R4 2.55221 0.00000 -0.00000 -0.00000 -0.00000 2.55221 R5 1.84800 -0.00000 0.00000 0.00000 0.00000 1.84800 R6 2.60080 -0.00000 0.00000 0.00000 0.00000 2.60080 R7 2.55997 0.00000 -0.00000 -0.00000 -0.00000 2.55997 R8 2.49910 0.00000 -0.00000 0.00000 0.00000 2.49910 R9 2.55995 -0.00000 0.00000 -0.00000 -0.00000 2.55995 R10 2.49648 -0.00000 0.00000 0.00000 0.00000 2.49648 R11 2.53354 0.00000 0.00000 -0.00000 -0.00000 2.53354 R12 2.74557 -0.00000 0.00000 0.00000 0.00000 2.74557 R13 2.45942 0.00000 -0.00000 0.00000 0.00000 2.45942 R14 2.60205 0.00000 0.00000 -0.00000 -0.00000 2.60205 R15 2.19169 0.00000 0.00000 -0.00000 -0.00000 2.19169 R16 2.04129 -0.00000 -0.00000 0.00000 0.00000 2.04129 R17 2.04008 0.00000 0.00000 0.00000 0.00000 2.04008 R18 2.86815 0.00000 0.00000 -0.00000 -0.00000 2.86815 R19 2.05300 -0.00000 0.00000 0.00000 0.00000 2.05300 R20 2.06547 -0.00000 -0.00000 0.00000 0.00000 2.06547 R21 2.96816 0.00000 -0.00000 -0.00000 -0.00000 2.96816 R22 2.77703 0.00000 0.00000 0.00000 0.00000 2.77704 R23 2.79643 0.00000 0.00000 0.00000 0.00000 2.79643 R24 2.77796 0.00000 0.00000 0.00000 0.00000 2.77796 R25 2.99340 -0.00000 -0.00000 0.00000 0.00000 2.99341 R26 2.54433 0.00000 -0.00000 -0.00000 -0.00000 2.54433 R27 2.04475 0.00000 -0.00000 -0.00000 -0.00000 2.04475 R28 2.73856 0.00000 0.00000 -0.00000 0.00000 2.73856 R29 2.55135 -0.00000 -0.00000 -0.00000 -0.00000 2.55135 R30 2.05689 0.00000 -0.00000 0.00000 0.00000 2.05689 R31 2.52421 -0.00000 -0.00000 0.00000 0.00000 2.52421 R32 2.79141 0.00000 0.00000 -0.00000 -0.00000 2.79141 R33 2.05062 -0.00000 -0.00000 0.00000 0.00000 2.05062 R34 2.58393 -0.00000 0.00000 0.00000 0.00000 2.58393 R35 2.04105 -0.00000 -0.00000 0.00000 0.00000 2.04105 R36 2.78904 0.00000 -0.00000 0.00000 0.00000 2.78904 R37 2.64643 0.00000 0.00000 -0.00000 -0.00000 2.64643 R38 2.64541 -0.00000 0.00000 -0.00000 -0.00000 2.64541 R39 2.61821 0.00000 -0.00000 0.00000 0.00000 2.61821 R40 2.04914 0.00000 -0.00000 0.00000 0.00000 2.04914 R41 2.64493 -0.00000 -0.00000 -0.00000 -0.00000 2.64493 R42 2.04840 -0.00000 -0.00000 0.00000 0.00000 2.04840 R43 2.64376 -0.00000 -0.00000 -0.00000 -0.00000 2.64376 R44 2.71260 -0.00000 -0.00000 0.00000 0.00000 2.71260 R45 2.61927 -0.00000 -0.00000 0.00000 0.00000 2.61927 R46 2.04860 -0.00000 -0.00000 0.00000 0.00000 2.04860 R47 2.04722 0.00000 -0.00000 0.00000 0.00000 2.04722 A1 1.55382 0.00000 0.00000 -0.00000 -0.00000 1.55382 A2 1.86579 0.00000 -0.00000 -0.00000 -0.00000 1.86579 A3 1.79398 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A59 2.08765 -0.00000 0.00000 -0.00000 -0.00000 2.08764 A60 2.07678 -0.00000 0.00000 -0.00000 -0.00000 2.07678 A61 2.10771 -0.00000 -0.00000 0.00000 0.00000 2.10771 A62 2.10200 0.00000 -0.00000 0.00000 0.00000 2.10200 A63 2.07341 0.00000 0.00000 -0.00000 -0.00000 2.07341 A64 2.08894 0.00000 0.00000 0.00000 0.00000 2.08894 A65 2.09960 -0.00000 -0.00000 -0.00000 -0.00000 2.09960 A66 2.09463 0.00000 0.00000 -0.00000 -0.00000 2.09463 A67 2.09625 0.00000 0.00000 -0.00000 -0.00000 2.09625 A68 2.09265 0.00000 -0.00000 0.00000 0.00000 2.09265 A69 2.09428 -0.00000 -0.00000 0.00000 0.00000 2.09428 A70 2.08913 0.00000 0.00000 0.00000 0.00000 2.08913 A71 2.09442 0.00000 0.00000 -0.00000 -0.00000 2.09442 A72 2.09963 -0.00000 -0.00000 -0.00000 -0.00000 2.09963 A73 2.10754 0.00000 -0.00000 0.00000 0.00000 2.10754 A74 2.07912 -0.00000 -0.00000 -0.00000 -0.00000 2.07912 A75 2.09653 0.00000 0.00000 -0.00000 -0.00000 2.09653 A76 3.14130 0.00000 0.00000 0.00000 0.00000 3.14130 A77 3.14161 -0.00000 -0.00000 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3.08812 D55 -2.51433 0.00000 0.00000 0.00000 0.00000 -2.51433 D56 0.51490 0.00000 0.00000 0.00000 0.00000 0.51490 D57 1.21944 0.00000 0.00000 0.00001 0.00001 1.21945 D58 -2.03451 0.00000 0.00000 0.00001 0.00001 -2.03451 D59 -0.22433 0.00000 0.00000 0.00000 0.00000 -0.22433 D60 -2.56578 0.00000 0.00000 0.00000 0.00000 -2.56577 D61 2.28271 -0.00000 -0.00000 -0.00000 -0.00000 2.28270 D62 -0.05874 0.00000 -0.00000 -0.00000 -0.00000 -0.05874 D63 3.13203 0.00000 0.00000 0.00000 0.00000 3.13203 D64 -0.20394 0.00000 0.00000 0.00000 0.00000 -0.20394 D65 -0.02665 0.00000 -0.00000 0.00000 0.00000 -0.02665 D66 2.92057 -0.00000 -0.00000 0.00000 0.00000 2.92057 D67 -2.83768 -0.00000 0.00000 -0.00000 -0.00000 -2.83769 D68 0.48450 -0.00000 0.00000 -0.00000 -0.00000 0.48450 D69 0.49456 0.00000 -0.00000 0.00000 0.00000 0.49456 D70 -2.46644 0.00000 -0.00000 0.00000 0.00000 -2.46644 D71 -0.25981 -0.00000 -0.00000 0.00000 0.00000 -0.25981 D72 2.68904 -0.00000 -0.00000 -0.00000 -0.00000 2.68904 D73 2.77082 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0.00000 0.00000 0.00000 0.00000 0.00885 D92 -3.12024 -0.00000 -0.00000 -0.00000 -0.00000 -3.12024 D93 3.13425 -0.00000 -0.00000 -0.00001 -0.00001 3.13425 D94 -0.00632 -0.00000 -0.00000 -0.00000 -0.00000 -0.00632 D95 -0.00689 -0.00000 -0.00000 -0.00000 -0.00000 -0.00689 D96 3.13573 0.00000 -0.00000 0.00000 0.00000 3.13573 D97 -0.00478 -0.00000 -0.00000 -0.00000 -0.00000 -0.00478 D98 -3.14010 -0.00000 -0.00000 -0.00000 -0.00000 -3.14010 D99 3.12451 0.00000 0.00000 0.00000 0.00000 3.12451 D100 -0.01082 0.00000 0.00000 0.00000 0.00000 -0.01082 D101 -0.00135 -0.00000 -0.00000 -0.00000 -0.00000 -0.00135 D102 -3.13954 -0.00000 -0.00000 -0.00000 -0.00000 -3.13954 D103 3.13399 0.00000 0.00000 0.00000 0.00000 3.13399 D104 -0.00420 -0.00000 -0.00000 -0.00000 -0.00000 -0.00420 D105 0.00328 0.00000 0.00000 0.00000 0.00000 0.00328 D106 -3.14003 -0.00000 0.00000 -0.00000 -0.00000 -3.14003 D107 3.14146 0.00000 0.00000 0.00000 0.00000 3.14147 D108 -0.00185 0.00000 0.00000 0.00000 0.00000 -0.00185 D109 0.00090 -0.00000 -0.00000 -0.00000 -0.00000 0.00090 D110 3.14146 -0.00000 -0.00000 -0.00000 -0.00000 3.14146 D111 -3.13897 0.00000 0.00000 0.00000 0.00000 -3.13897 D112 0.00159 -0.00000 -0.00000 -0.00000 -0.00000 0.00159 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000114 0.000006 NO RMS Displacement 0.000022 0.000004 NO Predicted change in Energy=-4.336447D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.698638 5.255614 7.297031 2 9 0 -1.098346 8.020852 3.889253 3 9 0 3.916389 9.708280 4.006345 4 8 0 3.114803 5.639110 4.848447 5 1 0 3.293434 5.419488 3.912403 6 7 0 5.245546 7.458542 0.932345 7 7 0 4.379169 6.034007 2.446609 8 7 0 4.970320 7.082090 3.068852 9 7 0 2.057569 7.509875 8.469829 10 7 0 -0.507737 9.397710 15.390464 11 6 0 4.568119 6.309412 1.168445 12 6 0 5.475816 7.918202 2.150789 13 6 0 4.955352 7.170366 4.518984 14 6 0 3.553399 6.928330 5.047696 15 6 0 2.441483 8.032675 4.942337 16 6 0 1.081362 7.560681 4.600103 17 6 0 0.136001 8.437668 4.212836 18 6 0 0.376371 9.857388 4.376390 19 6 0 1.664948 10.258628 4.339108 20 6 0 2.680454 9.398543 4.454189 21 6 0 3.101090 7.551026 6.299585 22 6 0 2.320479 6.882254 7.360419 23 6 0 1.044220 5.475813 8.866492 24 6 0 1.333887 6.725481 9.339879 25 6 0 0.939475 7.282817 10.648347 26 6 0 0.403359 6.470803 11.655528 27 6 0 0.027299 7.009777 12.875239 28 6 0 0.189742 8.380493 13.107035 29 6 0 0.730907 9.201242 12.111667 30 6 0 1.101423 8.651345 10.894505 31 6 0 -0.195991 8.943293 14.369956 32 1 0 4.204404 5.657433 0.387758 33 1 0 5.989642 8.831491 2.410297 34 1 0 0.851268 6.506398 4.679748 35 1 0 -0.454245 10.488440 4.687175 36 1 0 3.741223 8.326387 6.707727 37 1 0 0.481631 4.685475 9.341280 38 1 0 0.286094 5.404496 11.497206 39 1 0 -0.385598 6.374041 13.650052 40 1 0 0.857316 10.262447 12.293551 41 1 0 1.521049 9.280561 10.118858 42 1 0 5.341388 8.145052 4.803985 43 1 0 5.601848 6.391971 4.932257 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.204095 0.000000 3 F 5.964333 5.292324 0.000000 4 O 2.854497 4.933900 4.232000 0.000000 5 H 3.745121 5.104445 4.334817 0.977917 0.000000 6 N 7.612009 7.021714 4.034533 4.815211 4.104781 7 N 5.596225 6.002661 4.018361 2.742880 1.924839 8 N 5.649550 6.195405 2.981030 2.948236 2.507543 9 N 2.566316 5.585927 5.311392 4.210927 5.164030 10 N 9.355678 11.598380 12.217508 11.763672 12.728748 11 C 6.848648 6.514649 4.475571 4.012960 3.153743 12 C 6.916665 6.800912 3.013184 4.248059 3.756282 13 C 4.689350 6.145498 2.789848 2.416797 2.489074 14 C 3.361194 4.916740 2.990702 1.376282 1.906063 15 C 3.715975 3.693171 2.420554 2.488238 2.935188 16 C 3.601080 2.338417 3.605844 2.808734 3.154505 17 C 4.698889 1.342407 3.993548 4.136325 4.378248 18 C 5.608463 2.405194 3.562429 5.051308 5.330994 19 C 5.812107 3.584105 2.341495 4.868413 5.123604 20 C 5.119529 4.061591 1.350569 3.804922 4.062285 21 C 2.868918 4.864740 3.252292 2.400293 3.206102 22 C 1.742602 5.003375 4.667244 2.913136 3.869773 23 C 1.714631 5.986712 7.055789 4.523125 5.441060 24 C 2.542987 6.107623 6.634229 4.952254 5.916328 25 C 3.989637 7.098082 7.672098 6.408795 7.374691 26 C 4.706478 8.060571 9.018461 7.374279 8.331494 27 C 6.081683 9.112480 10.053070 8.708662 9.671043 28 C 6.767406 9.314291 9.923380 9.180165 10.146019 29 C 6.299620 8.505739 8.723568 8.433630 9.385955 30 C 4.982918 7.369537 7.515843 7.048551 7.999973 31 C 8.198468 10.559843 11.175925 10.608398 11.573837 32 H 7.360596 6.779777 5.439347 4.591875 3.648234 33 H 7.421575 7.285878 2.759439 4.939693 4.600829 34 H 3.022030 2.592190 4.483357 2.429864 2.781073 35 H 6.231270 2.672179 4.491617 6.023298 6.351350 36 H 3.734847 5.608794 3.039370 3.327278 4.057637 37 H 2.446450 6.583743 8.092445 5.294201 6.157736 38 H 4.433838 8.163513 9.370945 7.229290 8.159262 39 H 6.779070 9.924373 11.073632 9.500587 10.453145 40 H 7.123300 8.915245 8.851147 9.049920 9.981611 41 H 4.918785 6.874306 6.579013 6.601321 7.521257 42 H 5.275771 6.505562 2.260649 3.352521 3.523880 43 H 4.703033 6.973788 3.833535 2.599850 2.704553 6 7 8 9 10 6 N 0.000000 7 N 2.252311 0.000000 8 N 2.186807 1.354668 0.000000 9 N 8.184100 6.621721 6.151234 0.000000 10 N 15.681130 14.238670 13.681861 7.618392 0.000000 11 C 1.354677 1.321081 2.090536 7.813718 15.413232 12 C 1.322467 2.200077 1.340690 7.195930 14.604138 13 C 3.609881 2.432702 1.452894 4.911373 12.369134 14 C 4.481138 2.871822 2.438674 3.779774 11.382597 15 C 4.926706 3.738711 3.287640 3.586630 10.941873 16 C 5.550073 4.224192 4.206872 3.991283 11.060370 17 C 6.150427 5.186677 5.149459 4.761850 11.237235 18 C 6.428435 5.862140 5.524156 5.009340 11.059059 19 C 5.680422 5.366188 4.757039 4.977213 11.295760 20 C 4.769349 4.270377 3.539576 4.481118 11.391518 21 C 5.780528 4.333619 3.761856 2.408441 9.953791 22 C 7.085779 5.394744 5.047687 1.301468 8.877383 23 C 9.194185 7.255919 7.183802 2.306864 7.768659 24 C 9.301886 7.567631 7.257865 1.376944 6.866001 25 C 10.628915 8.981065 8.587011 2.459193 5.390257 26 C 11.807162 10.040022 9.744836 3.736945 4.831835 27 C 13.040867 11.342275 10.981981 4.876446 3.509251 28 C 13.214924 11.691962 11.193967 5.074488 2.595237 29 C 12.181799 10.805302 10.209601 4.228918 3.510462 30 C 10.855467 9.431915 8.869711 2.845386 4.833229 31 C 14.573408 13.098177 12.564625 6.476475 1.159791 32 H 2.150476 2.100290 3.131220 8.565064 16.164007 33 H 2.150119 3.228136 2.129111 7.343419 14.526571 34 H 5.853143 4.201922 4.460157 4.102053 11.177030 35 H 7.467708 6.944351 6.606671 5.430427 10.758854 36 H 6.030852 4.880482 4.037371 2.570289 9.725807 37 H 10.054600 8.034042 8.076847 3.349663 7.731535 38 H 11.850382 9.953032 9.787413 4.090936 5.633239 39 H 13.950842 12.179316 11.880614 5.838997 3.490921 40 H 12.497818 11.280311 10.588982 4.861904 3.493137 41 H 10.078871 8.807517 8.150664 2.478403 5.649737 42 H 3.933202 3.307506 2.068397 4.962392 12.159562 43 H 4.154976 2.793122 2.085036 5.130891 12.479406 11 12 13 14 15 11 C 0.000000 12 C 2.092157 0.000000 13 C 3.480992 2.537418 0.000000 14 C 4.057254 3.614915 1.517758 0.000000 15 C 4.662025 4.124684 2.691160 1.570680 0.000000 16 C 5.049696 5.043629 3.894447 2.590593 1.479808 17 C 5.782859 5.747652 4.992586 3.828015 2.451823 18 C 6.360016 5.892205 5.311072 4.373047 2.813283 19 C 5.837621 4.978860 4.516245 3.893485 2.433466 20 C 4.888980 3.912941 3.184985 2.686306 1.470031 21 C 5.479268 4.794439 2.598793 1.469544 1.584042 22 C 6.612154 6.178155 3.885784 2.621241 2.680529 23 C 8.507213 8.408625 6.088455 4.794683 4.887625 24 C 8.798051 8.382194 6.045987 4.836343 4.719523 25 C 10.197212 9.653528 7.328643 6.190763 5.947846 26 C 11.284954 10.870366 8.493544 7.334544 7.187513 27 C 12.576111 12.063391 9.702499 8.585478 8.354971 28 C 12.883691 12.173562 9.895961 8.853017 8.476651 29 C 11.951611 11.107630 8.922961 7.939287 7.462635 30 C 10.587676 9.804356 7.595613 6.570095 6.132440 31 C 14.279845 13.510302 11.257053 10.248050 9.831862 32 H 1.080203 3.136216 4.463174 4.873809 5.430824 33 H 3.150207 1.079563 2.876744 4.063641 4.431565 34 H 5.116937 5.456673 4.160553 2.759515 2.219742 35 H 7.420909 6.942983 6.348358 5.372669 3.805408 36 H 5.952780 4.892965 2.757007 2.178427 2.211830 37 H 9.280721 9.332501 7.031600 5.735941 5.864765 38 H 11.217750 10.982142 8.579968 7.388744 7.383721 39 H 13.428849 12.998986 10.608311 9.477523 9.304179 40 H 12.375966 11.388663 9.316584 8.419478 7.843584 41 H 9.910714 8.999240 6.899706 5.948119 5.403775 42 H 4.145440 2.666267 1.086398 2.176399 2.905378 43 H 3.904062 3.175190 1.093001 2.120649 3.560888 16 17 18 19 20 16 C 0.000000 17 C 1.346399 0.000000 18 C 2.412866 1.449183 0.000000 19 C 2.772654 2.381075 1.350117 0.000000 20 C 2.440518 2.730526 2.350615 1.335755 0.000000 21 C 2.639627 3.732613 4.054883 3.638279 2.644946 22 C 3.100809 4.135037 4.640626 4.577984 3.861019 23 C 4.748697 5.590524 6.309139 6.614969 6.126458 24 C 4.819419 5.536522 5.946587 6.131919 5.729613 25 C 6.056285 6.587492 6.803158 7.013434 6.773102 26 C 7.171230 7.702838 8.028421 8.334820 8.100378 27 C 8.360168 8.779972 8.970015 9.279140 9.146557 28 C 8.592727 8.894545 8.856648 9.087362 9.061557 29 C 7.696613 7.957920 7.771148 7.899568 7.904217 30 C 6.388227 6.754436 6.668289 6.773046 6.673029 31 C 9.949536 10.175115 10.051594 10.286453 10.334584 32 H 5.578494 6.238015 6.942812 6.575181 5.731858 33 H 5.522809 6.137536 6.035462 4.945706 3.930619 34 H 1.082034 2.111733 3.398041 3.854522 3.429475 35 H 3.307181 2.186105 1.088457 2.159849 3.326935 36 H 3.478971 4.385713 4.370506 3.695243 2.711675 37 H 5.577207 6.363910 7.170070 7.581688 7.136631 38 H 7.269911 7.892066 8.398954 8.757979 8.443309 39 H 9.244547 9.674278 9.935547 10.295067 10.154417 40 H 8.157136 8.315531 7.942092 7.995338 8.094798 41 H 5.797237 6.124534 5.883788 5.863687 5.783305 42 H 4.304751 5.247012 5.269376 4.266090 2.962122 43 H 4.680919 5.880300 6.294737 5.549959 4.219309 21 22 23 24 25 21 C 0.000000 22 C 1.477153 0.000000 23 C 3.889246 2.423874 0.000000 24 C 3.612190 2.217251 1.367359 0.000000 25 C 4.863769 3.588606 2.539929 1.475897 0.000000 26 C 6.093502 4.721504 3.029758 2.508581 1.400429 27 C 7.278761 5.973957 4.411035 3.779784 2.421913 28 C 7.450190 6.309385 5.210518 4.270784 2.795020 29 C 6.490091 5.520761 4.950571 3.765075 2.421810 30 C 5.130562 4.135884 3.768303 2.485931 1.399889 31 C 8.828366 7.727490 6.621908 5.706216 4.230466 32 H 6.304974 7.325802 9.050341 9.461557 10.889505 33 H 5.010976 6.462662 8.797740 8.609904 9.786115 34 H 2.962569 3.079910 4.316035 4.690174 6.019533 35 H 4.885558 5.277301 6.696157 6.245392 6.910431 36 H 1.085143 2.128389 4.478824 3.909782 4.946445 37 H 4.932024 3.482960 1.080076 2.210875 2.943506 38 H 6.288646 4.841022 2.738704 2.738053 2.162304 39 H 8.220198 6.865901 5.072833 4.653786 3.404691 40 H 6.950824 6.156487 5.889951 4.632647 3.404650 41 H 4.480476 3.741650 4.033843 2.677736 2.146991 42 H 2.758373 4.154023 6.488023 6.216879 7.367283 43 H 3.076814 4.111415 6.090117 6.144416 7.430008 26 27 28 29 30 26 C 0.000000 27 C 1.385499 0.000000 28 C 2.408199 1.399635 0.000000 29 C 2.787589 2.425000 1.399015 0.000000 30 C 2.412719 2.787793 2.408279 1.386057 0.000000 31 C 3.720289 2.454083 1.435446 2.454699 3.721193 32 H 11.919403 13.236851 13.612956 12.730822 11.357101 33 H 11.056840 12.181264 12.176306 11.041178 9.793310 34 H 6.990236 8.252174 8.658464 7.906332 6.579253 35 H 8.089180 8.909397 8.703574 7.627880 6.657775 36 H 6.250222 7.318804 7.318954 6.247395 4.960167 37 H 2.923913 4.254135 5.283868 5.303710 4.304041 38 H 1.084356 2.131403 3.384877 3.871783 3.401476 39 H 2.147077 1.083965 2.156788 3.406798 3.871741 40 H 3.871655 3.406926 2.156191 1.084074 2.147689 41 H 3.391951 3.871096 3.392890 2.145205 1.083341 42 H 8.609930 9.730032 9.774227 8.704843 7.438284 43 H 8.498993 9.723592 10.003604 9.119320 7.804293 31 32 33 34 35 31 C 0.000000 32 H 15.022058 0.000000 33 H 13.465066 4.165619 0.000000 34 H 10.046658 5.512300 6.079420 0.000000 35 H 9.808691 7.970360 7.032307 4.190594 0.000000 36 H 8.636665 6.876035 4.876312 3.972014 5.134107 37 H 6.623879 9.745219 9.775795 5.018194 7.497397 38 H 4.583469 11.782910 11.262623 6.929022 8.530599 39 H 2.674934 14.052405 13.153510 9.056141 9.862360 40 H 2.676019 13.196858 11.227961 8.489872 7.721931 41 H 4.597153 10.724820 8.921429 6.142352 5.904569 42 H 11.081857 5.194617 2.573164 4.781401 6.252558 43 H 11.366369 4.810912 3.530145 4.758663 7.315559 36 37 38 39 40 36 H 0.000000 37 H 5.551287 0.000000 38 H 6.588967 2.281062 0.000000 39 H 8.308922 4.708381 2.454777 0.000000 40 H 6.577741 6.321365 4.955819 4.301700 0.000000 41 H 4.180363 4.774917 4.295211 4.955047 2.476678 42 H 2.493520 7.494862 8.824163 10.685866 8.982420 43 H 3.218103 6.969091 8.504758 10.575905 9.574958 41 42 43 41 H 0.000000 42 H 6.643210 0.000000 43 H 7.204006 1.776959 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3249923 0.0642612 0.0618948 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.0091451020 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2862.9750240103 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ 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-94797.chk" B after Tr= 0.000032 -0.000021 0.000015 Rot= 1.000000 0.000000 -0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36561243. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 721. Iteration 1 A*A^-1 deviation from orthogonality is 2.18D-15 for 2168 1813. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1644. Iteration 1 A^-1*A deviation from orthogonality is 1.67D-15 for 2157 375. Error on total polarization charges = 0.00838 SCF Done: E(RwB97XD) = -1754.31092692 A.U. after 3 cycles NFock= 3 Conv=0.79D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001664 -0.000000353 0.000000167 2 9 -0.000000182 -0.000002403 -0.000000247 3 9 -0.000001250 0.000001089 -0.000000078 4 8 0.000001453 0.000000680 -0.000000064 5 1 0.000001689 0.000000553 0.000000291 6 7 0.000000539 0.000001706 0.000000428 7 7 0.000000965 0.000001208 0.000000012 8 7 0.000000792 0.000001876 0.000000351 9 7 -0.000000223 0.000000022 -0.000000233 10 7 -0.000001481 -0.000001463 -0.000000174 11 6 0.000001165 0.000001310 0.000000039 12 6 -0.000000166 0.000002323 -0.000000245 13 6 0.000000459 0.000001930 0.000000176 14 6 0.000000247 0.000000610 0.000000313 15 6 -0.000000317 0.000000293 -0.000000082 16 6 0.000000180 -0.000000815 0.000000024 17 6 -0.000000462 -0.000001850 -0.000000064 18 6 -0.000001557 -0.000001238 -0.000000208 19 6 -0.000001641 -0.000000484 -0.000000242 20 6 -0.000001284 0.000000059 0.000000046 21 6 0.000000480 0.000000689 -0.000000029 22 6 0.000000227 0.000000320 0.000000061 23 6 0.000001364 -0.000000712 0.000000125 24 6 0.000000503 -0.000000435 0.000000051 25 6 -0.000000000 -0.000000744 -0.000000056 26 6 0.000000565 -0.000000985 -0.000000065 27 6 0.000000190 -0.000001499 -0.000000083 28 6 -0.000000748 -0.000001048 -0.000000198 29 6 -0.000001313 -0.000000538 -0.000000424 30 6 -0.000000943 -0.000000481 -0.000000089 31 6 -0.000001450 -0.000001081 0.000000043 32 1 0.000001624 0.000001055 0.000000245 33 1 -0.000000656 0.000002342 0.000000147 34 1 0.000000864 -0.000000962 0.000000025 35 1 -0.000001968 -0.000001959 -0.000000303 36 1 -0.000000452 0.000000996 0.000000063 37 1 0.000002009 -0.000001052 0.000000133 38 1 0.000001395 -0.000001021 0.000000107 39 1 0.000000644 -0.000001435 0.000000017 40 1 -0.000002114 -0.000000607 -0.000000191 41 1 -0.000001387 -0.000000279 -0.000000093 42 1 -0.000000255 0.000002090 0.000000119 43 1 0.000000833 0.000002290 0.000000185 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002403 RMS 0.000000975 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000707 RMS 0.000000145 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 46 DE= -1.27D-11 DEPred=-4.34D-11 R= 2.94D-01 Trust test= 2.94D-01 RLast= 5.30D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 -1 -1 0 -1 -1 0 -1 ITU= -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 ITU= 1 1 1 -1 1 0 Eigenvalues --- 0.00181 0.00257 0.00325 0.00916 0.01140 Eigenvalues --- 0.01268 0.01534 0.01582 0.01663 0.01811 Eigenvalues --- 0.01858 0.01907 0.01969 0.02051 0.02101 Eigenvalues --- 0.02108 0.02150 0.02156 0.02166 0.02194 Eigenvalues --- 0.02212 0.02220 0.02231 0.02249 0.02378 Eigenvalues --- 0.02441 0.02514 0.02536 0.02585 0.02749 Eigenvalues --- 0.03354 0.03437 0.04644 0.05196 0.05366 Eigenvalues --- 0.05660 0.05814 0.06515 0.06672 0.07024 Eigenvalues --- 0.07954 0.08199 0.09202 0.10200 0.12270 Eigenvalues --- 0.12974 0.15111 0.15826 0.15854 0.15962 Eigenvalues --- 0.15977 0.16000 0.16005 0.16007 0.16098 Eigenvalues --- 0.16588 0.17782 0.18823 0.20660 0.20769 Eigenvalues --- 0.21996 0.22591 0.22753 0.22949 0.23784 Eigenvalues --- 0.23928 0.24125 0.24496 0.24655 0.24942 Eigenvalues --- 0.25007 0.25126 0.25367 0.25970 0.28171 Eigenvalues --- 0.28757 0.29785 0.30390 0.30913 0.32416 Eigenvalues --- 0.33229 0.33501 0.34333 0.34779 0.34983 Eigenvalues --- 0.35119 0.35150 0.35267 0.35377 0.35394 Eigenvalues --- 0.35425 0.35468 0.35602 0.35732 0.35782 Eigenvalues --- 0.35983 0.36061 0.36537 0.40058 0.41447 Eigenvalues --- 0.42031 0.42540 0.43683 0.45820 0.46314 Eigenvalues --- 0.46608 0.47732 0.48171 0.48857 0.50071 Eigenvalues --- 0.50295 0.51161 0.51488 0.52285 0.53566 Eigenvalues --- 0.54769 0.56314 0.56936 0.58183 0.60371 Eigenvalues --- 0.64397 0.68104 1.28300 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 46 45 44 43 42 41 40 39 38 37 RFO step: Lambda=-4.51234463D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 0.95636 0.04364 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00004326 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29304 0.00000 0.00000 0.00000 0.00000 3.29304 R2 3.24018 -0.00000 0.00000 -0.00000 -0.00000 3.24018 R3 2.53678 0.00000 -0.00000 0.00000 0.00000 2.53678 R4 2.55221 0.00000 0.00000 0.00000 0.00000 2.55221 R5 1.84800 -0.00000 -0.00000 -0.00000 -0.00000 1.84800 R6 2.60080 -0.00000 -0.00000 -0.00000 -0.00000 2.60080 R7 2.55997 0.00000 0.00000 0.00000 0.00000 2.55997 R8 2.49910 -0.00000 -0.00000 -0.00000 -0.00000 2.49910 R9 2.55995 0.00000 0.00000 0.00000 0.00000 2.55995 R10 2.49648 -0.00000 -0.00000 -0.00000 -0.00000 2.49648 R11 2.53354 0.00000 0.00000 -0.00000 -0.00000 2.53354 R12 2.74557 0.00000 -0.00000 -0.00000 -0.00000 2.74557 R13 2.45942 -0.00000 -0.00000 -0.00000 -0.00000 2.45942 R14 2.60205 0.00000 0.00000 -0.00000 -0.00000 2.60205 R15 2.19169 -0.00000 0.00000 -0.00000 -0.00000 2.19169 R16 2.04129 -0.00000 -0.00000 0.00000 0.00000 2.04129 R17 2.04008 -0.00000 -0.00000 0.00000 0.00000 2.04008 R18 2.86815 0.00000 0.00000 0.00000 0.00000 2.86815 R19 2.05300 0.00000 -0.00000 0.00000 0.00000 2.05300 R20 2.06547 -0.00000 -0.00000 0.00000 0.00000 2.06547 R21 2.96816 -0.00000 0.00000 0.00000 0.00000 2.96816 R22 2.77704 -0.00000 -0.00000 -0.00000 -0.00000 2.77703 R23 2.79643 -0.00000 -0.00000 -0.00000 -0.00000 2.79643 R24 2.77796 -0.00000 -0.00000 -0.00000 -0.00000 2.77796 R25 2.99341 0.00000 -0.00000 -0.00000 -0.00000 2.99341 R26 2.54433 -0.00000 0.00000 0.00000 0.00000 2.54433 R27 2.04475 -0.00000 0.00000 0.00000 0.00000 2.04475 R28 2.73856 0.00000 -0.00000 -0.00000 -0.00000 2.73856 R29 2.55135 0.00000 0.00000 0.00000 0.00000 2.55135 R30 2.05689 0.00000 -0.00000 0.00000 0.00000 2.05689 R31 2.52421 -0.00000 -0.00000 0.00000 0.00000 2.52421 R32 2.79141 0.00000 0.00000 0.00000 0.00000 2.79142 R33 2.05062 -0.00000 -0.00000 0.00000 0.00000 2.05062 R34 2.58393 -0.00000 -0.00000 -0.00000 -0.00000 2.58393 R35 2.04105 -0.00000 -0.00000 0.00000 0.00000 2.04105 R36 2.78904 -0.00000 -0.00000 -0.00000 -0.00000 2.78904 R37 2.64643 0.00000 0.00000 -0.00000 -0.00000 2.64643 R38 2.64541 0.00000 0.00000 -0.00000 -0.00000 2.64541 R39 2.61821 -0.00000 -0.00000 0.00000 0.00000 2.61821 R40 2.04914 -0.00000 -0.00000 0.00000 0.00000 2.04914 R41 2.64493 0.00000 0.00000 -0.00000 -0.00000 2.64493 R42 2.04840 0.00000 -0.00000 0.00000 0.00000 2.04840 R43 2.64376 0.00000 0.00000 0.00000 0.00000 2.64376 R44 2.71260 0.00000 -0.00000 0.00000 0.00000 2.71260 R45 2.61927 -0.00000 -0.00000 0.00000 0.00000 2.61927 R46 2.04860 0.00000 -0.00000 0.00000 0.00000 2.04860 R47 2.04722 -0.00000 -0.00000 0.00000 0.00000 2.04722 A1 1.55382 0.00000 0.00000 -0.00000 -0.00000 1.55382 A2 1.86579 0.00000 0.00000 0.00000 0.00000 1.86580 A3 1.79398 0.00000 0.00000 -0.00000 -0.00000 1.79398 A4 1.79334 -0.00000 0.00000 0.00000 0.00000 1.79334 A5 1.90975 -0.00000 -0.00000 -0.00000 -0.00000 1.90975 A6 2.09552 -0.00000 -0.00000 -0.00000 -0.00000 2.09552 A7 2.27767 0.00000 0.00000 0.00000 0.00000 2.27767 A8 1.94989 0.00000 -0.00000 -0.00000 -0.00000 1.94989 A9 2.00092 -0.00000 -0.00000 0.00000 0.00000 2.00092 A10 2.15845 0.00000 0.00000 -0.00000 -0.00000 2.15845 A11 2.12382 -0.00000 -0.00000 0.00000 0.00000 2.12382 A12 1.92676 -0.00000 -0.00000 0.00000 0.00000 1.92676 A13 2.21229 0.00000 0.00000 0.00000 0.00000 2.21229 A14 2.14413 -0.00000 -0.00000 -0.00000 -0.00000 2.14413 A15 1.92572 0.00000 0.00000 0.00000 0.00000 1.92572 A16 1.88882 -0.00000 0.00000 0.00000 0.00000 1.88882 A17 1.90501 -0.00000 -0.00000 -0.00000 -0.00000 1.90501 A18 1.96050 0.00000 0.00000 0.00000 0.00000 1.96050 A19 1.87662 -0.00000 -0.00000 -0.00000 -0.00000 1.87661 A20 1.90664 0.00000 -0.00000 -0.00000 -0.00000 1.90664 A21 1.97503 -0.00000 -0.00000 -0.00000 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3.14130 A77 3.14160 0.00000 0.00000 0.00000 0.00000 3.14161 D1 0.00755 -0.00000 -0.00000 -0.00000 -0.00000 0.00755 D2 3.13405 -0.00000 -0.00000 -0.00002 -0.00002 3.13403 D3 -0.00857 0.00000 0.00000 0.00000 0.00000 -0.00857 D4 3.12222 0.00000 0.00000 0.00000 0.00000 3.12222 D5 -0.84982 0.00000 0.00000 0.00001 0.00001 -0.84981 D6 1.68634 -0.00000 0.00000 0.00001 0.00001 1.68635 D7 2.90928 0.00000 0.00000 0.00001 0.00001 2.90929 D8 -0.00811 -0.00000 -0.00000 -0.00000 -0.00000 -0.00811 D9 3.13417 -0.00000 -0.00000 -0.00000 -0.00000 3.13417 D10 0.00724 0.00000 0.00000 0.00000 0.00000 0.00724 D11 -3.13090 -0.00000 -0.00000 -0.00000 -0.00000 -3.13090 D12 -0.00063 0.00000 0.00000 0.00000 0.00000 -0.00063 D13 3.11944 0.00000 0.00000 0.00000 0.00000 3.11945 D14 0.00553 -0.00000 -0.00000 -0.00000 -0.00000 0.00553 D15 -3.13674 -0.00000 -0.00000 -0.00000 -0.00000 -3.13674 D16 -0.00442 -0.00000 -0.00000 -0.00000 -0.00000 -0.00442 D17 3.13389 0.00000 0.00000 -0.00000 -0.00000 3.13389 D18 -3.12152 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-0.00000 0.02182 D91 0.00885 -0.00000 -0.00000 -0.00000 -0.00000 0.00885 D92 -3.12024 0.00000 0.00000 0.00000 0.00000 -3.12023 D93 3.13425 0.00000 0.00000 0.00000 0.00000 3.13425 D94 -0.00632 0.00000 0.00000 0.00000 0.00000 -0.00632 D95 -0.00689 0.00000 0.00000 -0.00000 -0.00000 -0.00689 D96 3.13573 -0.00000 -0.00000 -0.00000 -0.00000 3.13573 D97 -0.00478 0.00000 0.00000 0.00000 0.00000 -0.00477 D98 -3.14010 0.00000 0.00000 0.00000 0.00000 -3.14010 D99 3.12451 -0.00000 -0.00000 -0.00000 -0.00000 3.12451 D100 -0.01082 -0.00000 -0.00000 -0.00000 -0.00000 -0.01082 D101 -0.00135 0.00000 0.00000 -0.00000 -0.00000 -0.00135 D102 -3.13954 0.00000 0.00000 0.00000 0.00000 -3.13954 D103 3.13399 -0.00000 -0.00000 -0.00000 -0.00000 3.13399 D104 -0.00420 0.00000 0.00000 0.00000 0.00000 -0.00420 D105 0.00328 -0.00000 -0.00000 -0.00000 -0.00000 0.00328 D106 -3.14003 0.00000 0.00000 0.00000 0.00000 -3.14003 D107 3.14147 -0.00000 -0.00000 -0.00000 -0.00000 3.14146 D108 -0.00185 -0.00000 -0.00000 -0.00000 -0.00000 -0.00185 D109 0.00090 0.00000 0.00000 0.00000 0.00000 0.00090 D110 3.14146 0.00000 0.00000 0.00000 0.00000 3.14146 D111 -3.13897 -0.00000 -0.00000 -0.00000 -0.00000 -3.13897 D112 0.00159 -0.00000 0.00000 0.00000 0.00000 0.00159 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000255 0.000006 NO RMS Displacement 0.000043 0.000004 NO Predicted change in Energy=-6.809556D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.698674 5.255595 7.297047 2 9 0 -1.098343 8.020906 3.889270 3 9 0 3.916418 9.708272 4.006358 4 8 0 3.114777 5.639112 4.848436 5 1 0 3.293407 5.419491 3.912391 6 7 0 5.245548 7.458530 0.932341 7 7 0 4.379146 6.034003 2.446599 8 7 0 4.970312 7.082075 3.068846 9 7 0 2.057552 7.509877 8.469821 10 7 0 -0.507755 9.397707 15.390458 11 6 0 4.568104 6.309409 1.168436 12 6 0 5.475823 7.918183 2.150787 13 6 0 4.955345 7.170345 4.518979 14 6 0 3.553391 6.928324 5.047693 15 6 0 2.441488 8.032686 4.942346 16 6 0 1.081361 7.560709 4.600119 17 6 0 0.136011 8.437708 4.212848 18 6 0 0.376400 9.857424 4.376394 19 6 0 1.664983 10.258649 4.339110 20 6 0 2.680477 9.398551 4.454197 21 6 0 3.101096 7.551019 6.299586 22 6 0 2.320479 6.882250 7.360419 23 6 0 1.044251 5.475796 8.866505 24 6 0 1.333887 6.725477 9.339878 25 6 0 0.939467 7.282814 10.648343 26 6 0 0.403413 6.470789 11.655548 27 6 0 0.027350 7.009764 12.875257 28 6 0 0.189724 8.380492 13.107027 29 6 0 0.730824 9.201253 12.111635 30 6 0 1.101347 8.651354 10.894475 31 6 0 -0.196010 8.943292 14.369949 32 1 0 4.204381 5.657438 0.387746 33 1 0 5.989661 8.831463 2.410299 34 1 0 0.851251 6.506431 4.679771 35 1 0 -0.454208 10.488490 4.687176 36 1 0 3.741242 8.326369 6.707730 37 1 0 0.481681 4.685450 9.341303 38 1 0 0.286206 5.404472 11.497247 39 1 0 -0.385495 6.374018 13.650090 40 1 0 0.857181 10.262468 12.293498 41 1 0 1.520926 9.280580 10.118809 42 1 0 5.341396 8.145023 4.803985 43 1 0 5.601831 6.391937 4.932247 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.204152 0.000000 3 F 5.964340 5.292328 0.000000 4 O 2.854493 4.933895 4.231995 0.000000 5 H 3.745121 5.104446 4.334814 0.977917 0.000000 6 N 7.612011 7.021727 4.034539 4.815212 4.104782 7 N 5.596221 6.002664 4.018360 2.742880 1.924838 8 N 5.649542 6.195407 2.981028 2.948236 2.507542 9 N 2.566316 5.585899 5.311386 4.210928 5.164031 10 N 9.355678 11.598349 12.217507 11.763673 12.728749 11 C 6.848651 6.514659 4.475574 4.012961 3.153743 12 C 6.916662 6.800921 3.013188 4.248059 3.756281 13 C 4.689332 6.145497 2.789843 2.416797 2.489071 14 C 3.361188 4.916737 2.990699 1.376282 1.906064 15 C 3.715996 3.693171 2.420553 2.488239 2.935194 16 C 3.601118 2.338417 3.605846 2.808733 3.154511 17 C 4.698940 1.342407 3.993551 4.136322 4.378249 18 C 5.608516 2.405194 3.562429 5.051306 5.330993 19 C 5.812149 3.584107 2.341495 4.868412 5.123603 20 C 5.119552 4.061591 1.350570 3.804921 4.062285 21 C 2.868917 4.864741 3.252289 2.400294 3.206103 22 C 1.742603 5.003375 4.667242 2.913136 3.869774 23 C 1.714631 5.986749 7.055794 4.523122 5.441059 24 C 2.542987 6.107619 6.634228 4.952253 5.916328 25 C 3.989637 7.098064 7.672096 6.408795 7.374691 26 C 4.706477 8.060596 9.018460 7.374277 8.331493 27 C 6.081683 9.112495 10.053068 8.708660 9.671043 28 C 6.767406 9.314261 9.923378 9.180165 10.146019 29 C 6.299620 8.505666 8.723565 8.433631 9.385955 30 C 4.982918 7.369464 7.515840 7.048552 7.999973 31 C 8.198468 10.559812 11.175924 10.608399 11.573838 32 H 7.360604 6.779788 5.439350 4.591877 3.648235 33 H 7.421570 7.285887 2.759444 4.939694 4.600828 34 H 3.022060 2.592189 4.483360 2.429864 2.781086 35 H 6.231333 2.672178 4.491617 6.023298 6.351351 36 H 3.734840 5.608797 3.039367 3.327279 4.057637 37 H 2.446451 6.583798 8.092453 5.294197 6.157735 38 H 4.433838 8.163579 9.370942 7.229285 8.159260 39 H 6.779070 9.924415 11.073630 9.500585 10.453145 40 H 7.123300 8.915140 8.851144 9.049923 9.981612 41 H 4.918784 6.874191 6.579009 6.601324 7.521258 42 H 5.275753 6.505563 2.260646 3.352521 3.523879 43 H 4.702997 6.973785 3.833531 2.599848 2.704548 6 7 8 9 10 6 N 0.000000 7 N 2.252311 0.000000 8 N 2.186807 1.354668 0.000000 9 N 8.184104 6.621723 6.151237 0.000000 10 N 15.681136 14.238672 13.681867 7.618393 0.000000 11 C 1.354677 1.321081 2.090537 7.813720 15.413235 12 C 1.322467 2.200077 1.340690 7.195935 14.604145 13 C 3.609881 2.432702 1.452894 4.911379 12.369141 14 C 4.481142 2.871824 2.438676 3.779775 11.382598 15 C 4.926717 3.738717 3.287645 3.586616 10.941863 16 C 5.550090 4.224201 4.206879 3.991256 11.060346 17 C 6.150438 5.186679 5.149461 4.761828 11.237214 18 C 6.428437 5.862136 5.524154 5.009330 11.059053 19 C 5.680422 5.366183 4.757036 4.977211 11.295764 20 C 4.769355 4.270377 3.539577 4.481111 11.391515 21 C 5.780532 4.333620 3.761856 2.408442 9.953793 22 C 7.085783 5.394745 5.047687 1.301467 8.877384 23 C 9.194188 7.255916 7.183797 2.306864 7.768659 24 C 9.301889 7.567631 7.257864 1.376944 6.866001 25 C 10.628919 8.981065 8.587013 2.459193 5.390257 26 C 11.807162 10.040019 9.744829 3.736942 4.831835 27 C 13.040868 11.342273 10.981977 4.876444 3.509251 28 C 13.214929 11.691963 11.193971 5.074488 2.595238 29 C 12.181807 10.805306 10.209613 4.228920 3.510463 30 C 10.855475 9.431920 8.869723 2.845390 4.833230 31 C 14.573413 13.098179 12.564630 6.476475 1.159791 32 H 2.150476 2.100291 3.131221 8.565065 16.164009 33 H 2.150119 3.228136 2.129111 7.343424 14.526581 34 H 5.853168 4.201939 4.460169 4.102017 11.176993 35 H 7.467708 6.944347 6.606669 5.430420 10.758852 36 H 6.030854 4.880482 4.037370 2.570299 9.725816 37 H 10.054603 8.034038 8.076839 3.349662 7.731534 38 H 11.850379 9.953025 9.787398 4.090930 5.633239 39 H 13.950841 12.179312 11.880604 5.838994 3.490920 40 H 12.497829 11.280318 10.589001 4.861908 3.493139 41 H 10.078882 8.807525 8.150685 2.478410 5.649738 42 H 3.933203 3.307507 2.068398 4.962398 12.159572 43 H 4.154973 2.793120 2.085035 5.130900 12.479418 11 12 13 14 15 11 C 0.000000 12 C 2.092157 0.000000 13 C 3.480992 2.537418 0.000000 14 C 4.057257 3.614918 1.517758 0.000000 15 C 4.662035 4.124693 2.691162 1.570682 0.000000 16 C 5.049711 5.043640 3.894448 2.590592 1.479807 17 C 5.782867 5.747660 4.992586 3.828014 2.451823 18 C 6.360015 5.892206 5.311071 4.373047 2.813283 19 C 5.837618 4.978859 4.516244 3.893487 2.433467 20 C 4.888984 3.912946 3.184985 2.686306 1.470031 21 C 5.479271 4.794442 2.598791 1.469543 1.584042 22 C 6.612157 6.178156 3.885782 2.621240 2.680528 23 C 8.507216 8.408623 6.088443 4.794679 4.887636 24 C 8.798053 8.382196 6.045985 4.836341 4.719520 25 C 10.197214 9.653532 7.328645 6.190763 5.947839 26 C 11.284955 10.870362 8.493532 7.334538 7.187514 27 C 12.576113 12.063388 9.702490 8.585474 8.354970 28 C 12.883693 12.173568 9.895967 8.853017 8.476640 29 C 11.951614 11.107644 8.922981 7.939292 7.462615 30 C 10.587679 9.804369 7.595633 6.570100 6.132420 31 C 14.279848 13.510309 11.257060 10.248051 9.831851 32 H 1.080203 3.136216 4.463174 4.873813 5.430836 33 H 3.150207 1.079563 2.876744 4.063643 4.431572 34 H 5.116961 5.456690 4.160556 2.759514 2.219742 35 H 7.420908 6.942983 6.348358 5.372671 3.805409 36 H 5.952782 4.892966 2.757004 2.178426 2.211830 37 H 9.280724 9.332498 7.031584 5.735936 5.864781 38 H 11.217750 10.982130 8.579942 7.388733 7.383731 39 H 13.428850 12.998979 10.608294 9.477516 9.304184 40 H 12.375970 11.388683 9.316615 8.419486 7.843558 41 H 9.910718 8.999261 6.899741 5.948129 5.403744 42 H 4.145441 2.666268 1.086398 2.176399 2.905380 43 H 3.904059 3.175188 1.093001 2.120648 3.560889 16 17 18 19 20 16 C 0.000000 17 C 1.346399 0.000000 18 C 2.412866 1.449182 0.000000 19 C 2.772656 2.381076 1.350118 0.000000 20 C 2.440518 2.730526 2.350614 1.335755 0.000000 21 C 2.639624 3.732616 4.054891 3.638289 2.644949 22 C 3.100803 4.135040 4.640637 4.577997 3.861023 23 C 4.748715 5.590558 6.309182 6.615005 6.126475 24 C 4.819409 5.536523 5.946600 6.131934 5.729617 25 C 6.056268 6.587482 6.803161 7.013443 6.773101 26 C 7.171236 7.702860 8.028456 8.334849 8.100387 27 C 8.360167 8.779987 8.970043 9.279165 9.146565 28 C 8.592703 8.894525 8.856643 9.087366 9.061554 29 C 7.696566 7.957866 7.771108 7.899549 7.904203 30 C 6.388179 6.754380 6.668247 6.773026 6.673015 31 C 9.949512 10.175094 10.051588 10.286456 10.334581 32 H 5.578511 6.238024 6.942812 6.575178 5.731862 33 H 5.522820 6.137544 6.035464 4.945706 3.930624 34 H 1.082034 2.111733 3.398040 3.854523 3.429476 35 H 3.307181 2.186104 1.088457 2.159849 3.326934 36 H 3.478970 4.385718 4.370517 3.695256 2.711680 37 H 5.577235 6.363958 7.170126 7.581733 7.136653 38 H 7.269939 7.892119 8.399016 8.758024 8.443326 39 H 9.244560 9.674313 9.935595 10.295104 10.154429 40 H 8.157073 8.315452 7.942024 7.995301 8.094776 41 H 5.797164 6.124442 5.883707 5.863641 5.783278 42 H 4.304752 5.247013 5.269378 4.266092 2.962124 43 H 4.680918 5.880298 6.294736 5.549959 4.219309 21 22 23 24 25 21 C 0.000000 22 C 1.477153 0.000000 23 C 3.889246 2.423874 0.000000 24 C 3.612191 2.217250 1.367359 0.000000 25 C 4.863770 3.588605 2.539929 1.475897 0.000000 26 C 6.093498 4.721501 3.029760 2.508580 1.400429 27 C 7.278758 5.973955 4.411036 3.779784 2.421913 28 C 7.450192 6.309385 5.210518 4.270784 2.795020 29 C 6.490097 5.520763 4.950569 3.765075 2.421810 30 C 5.130569 4.135887 3.768301 2.485931 1.399889 31 C 8.828368 7.727491 6.621908 5.706216 4.230466 32 H 6.304978 7.325806 9.050347 9.461560 10.889508 33 H 5.010978 6.462663 8.797737 8.609906 9.786120 34 H 2.962561 3.079894 4.316040 4.690151 6.019502 35 H 4.885569 5.277317 6.696213 6.245413 6.910441 36 H 1.085143 2.128391 4.478821 3.909785 4.946452 37 H 4.932024 3.482960 1.080076 2.210874 2.943505 38 H 6.288637 4.841017 2.738708 2.738052 2.162304 39 H 8.220192 6.865898 5.072836 4.653786 3.404691 40 H 6.950833 6.156490 5.889949 4.632647 3.404650 41 H 4.480488 3.741655 4.033839 2.677736 2.146990 42 H 2.758371 4.154021 6.488012 6.216878 7.367286 43 H 3.076811 4.111411 6.090094 6.144413 7.430011 26 27 28 29 30 26 C 0.000000 27 C 1.385499 0.000000 28 C 2.408199 1.399635 0.000000 29 C 2.787589 2.425000 1.399015 0.000000 30 C 2.412719 2.787793 2.408279 1.386057 0.000000 31 C 3.720290 2.454083 1.435446 2.454699 3.721194 32 H 11.919407 13.236855 13.612957 12.730821 11.357100 33 H 11.056834 12.181260 12.176314 11.041196 9.793329 34 H 6.990228 8.252160 8.658427 7.906274 6.579193 35 H 8.089230 8.909439 8.703573 7.627834 6.657730 36 H 6.250215 7.318800 7.318962 6.247417 4.960191 37 H 2.923917 4.254138 5.283867 5.303705 4.304036 38 H 1.084356 2.131403 3.384877 3.871783 3.401475 39 H 2.147077 1.083965 2.156788 3.406798 3.871741 40 H 3.871655 3.406926 2.156191 1.084074 2.147689 41 H 3.391950 3.871096 3.392890 2.145206 1.083341 42 H 8.609916 9.730023 9.774235 8.704869 7.438310 43 H 8.498973 9.723578 10.003613 9.119352 7.804325 31 32 33 34 35 31 C 0.000000 32 H 15.022060 0.000000 33 H 13.465075 4.165619 0.000000 34 H 10.046621 5.512327 6.079435 0.000000 35 H 9.808689 7.970358 7.032308 4.190593 0.000000 36 H 8.636674 6.876038 4.876312 3.972007 5.134121 37 H 6.623879 9.745227 9.775790 5.018210 7.497469 38 H 4.583470 11.782916 11.262606 6.929038 8.530681 39 H 2.674934 14.052410 13.153500 9.056142 9.862425 40 H 2.676020 13.196855 11.227989 8.489799 7.721849 41 H 4.597154 10.724816 8.921458 6.142271 5.904475 42 H 11.081866 5.194618 2.573165 4.781403 6.252561 43 H 11.366380 4.810909 3.530144 4.758662 7.315560 36 37 38 39 40 36 H 0.000000 37 H 5.551282 0.000000 38 H 6.588948 2.281075 0.000000 39 H 8.308911 4.708387 2.454778 0.000000 40 H 6.577772 6.321359 4.955819 4.301700 0.000000 41 H 4.180404 4.774909 4.295211 4.955047 2.476678 42 H 2.493517 7.494847 8.824133 10.685847 8.982459 43 H 3.218099 6.969061 8.504716 10.575878 9.575005 41 42 43 41 H 0.000000 42 H 6.643255 0.000000 43 H 7.204059 1.776960 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3249921 0.0642613 0.0618946 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.0085171288 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2862.9743960549 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ 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-94797.chk" B after Tr= -0.000027 0.000028 -0.000018 Rot= 1.000000 -0.000001 0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36561243. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 243. Iteration 1 A*A^-1 deviation from orthogonality is 2.17D-15 for 1243 250. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 243. Iteration 1 A^-1*A deviation from orthogonality is 3.00D-15 for 2236 212. Error on total polarization charges = 0.00838 SCF Done: E(RwB97XD) = -1754.31092692 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 0.000001573 -0.000000142 0.000000103 2 9 -0.000000066 -0.000002339 -0.000000173 3 9 -0.000001324 0.000001042 -0.000000063 4 8 0.000001372 0.000000523 0.000000153 5 1 0.000001652 0.000000677 0.000000219 6 7 0.000000356 0.000001749 0.000000377 7 7 0.000001254 0.000001281 0.000000162 8 7 0.000000473 0.000001790 0.000000163 9 7 0.000000134 0.000000105 0.000000030 10 7 -0.000001664 -0.000001317 -0.000000088 11 6 0.000001119 0.000001345 -0.000000028 12 6 -0.000000034 0.000002289 -0.000000010 13 6 0.000000645 0.000001781 0.000000172 14 6 0.000000551 0.000000913 0.000000033 15 6 -0.000000056 -0.000000002 -0.000000058 16 6 0.000000109 -0.000000961 -0.000000014 17 6 -0.000000644 -0.000001659 -0.000000130 18 6 -0.000001498 -0.000001118 -0.000000229 19 6 -0.000001759 -0.000000767 0.000000005 20 6 -0.000001183 0.000000266 -0.000000154 21 6 -0.000000092 0.000000800 -0.000000115 22 6 0.000000625 0.000000106 0.000000030 23 6 0.000001257 -0.000000897 0.000000201 24 6 0.000000483 -0.000000555 -0.000000019 25 6 0.000000023 -0.000000776 -0.000000075 26 6 0.000000545 -0.000001119 0.000000202 27 6 0.000000088 -0.000001320 -0.000000091 28 6 -0.000000856 -0.000000831 0.000000040 29 6 -0.000001248 -0.000000721 -0.000000204 30 6 -0.000000965 -0.000000154 -0.000000003 31 6 -0.000001102 -0.000001511 -0.000000620 32 1 0.000001609 0.000001056 0.000000270 33 1 -0.000000677 0.000002377 0.000000113 34 1 0.000000897 -0.000001042 0.000000037 35 1 -0.000001953 -0.000002011 -0.000000306 36 1 -0.000000510 0.000000976 0.000000021 37 1 0.000001890 -0.000000957 0.000000079 38 1 0.000001301 -0.000000997 0.000000020 39 1 0.000000551 -0.000001395 -0.000000122 40 1 -0.000002073 -0.000000641 -0.000000226 41 1 -0.000001311 -0.000000295 -0.000000046 42 1 -0.000000316 0.000002052 0.000000078 43 1 0.000000823 0.000002398 0.000000264 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002398 RMS 0.000000968 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 0.000000075 Search for a local minimum. Step number 47 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 47 DE= 1.73D-11 DEPred=-6.81D-11 R=-2.54D-01 Trust test=-2.54D-01 RLast= 1.36D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 -1 -1 0 -1 -1 0 ITU= -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 ITU= 1 1 1 1 -1 1 0 Eigenvalues --- 0.00190 0.00211 0.00333 0.00901 0.01141 Eigenvalues --- 0.01224 0.01534 0.01595 0.01652 0.01811 Eigenvalues --- 0.01857 0.01913 0.01969 0.02051 0.02101 Eigenvalues --- 0.02122 0.02149 0.02155 0.02163 0.02194 Eigenvalues --- 0.02212 0.02218 0.02229 0.02254 0.02384 Eigenvalues --- 0.02451 0.02508 0.02531 0.02591 0.02774 Eigenvalues --- 0.03113 0.03375 0.04861 0.05202 0.05307 Eigenvalues --- 0.05656 0.05869 0.06540 0.06815 0.07055 Eigenvalues --- 0.07978 0.08202 0.09225 0.10041 0.12088 Eigenvalues --- 0.13026 0.15220 0.15850 0.15911 0.15958 Eigenvalues --- 0.15990 0.16000 0.16006 0.16011 0.16106 Eigenvalues --- 0.16570 0.17686 0.18820 0.20490 0.20764 Eigenvalues --- 0.22004 0.22647 0.22857 0.22936 0.23788 Eigenvalues --- 0.23948 0.24158 0.24596 0.24649 0.24985 Eigenvalues --- 0.25004 0.25204 0.25419 0.25974 0.28235 Eigenvalues --- 0.29189 0.29972 0.30503 0.30955 0.32458 Eigenvalues --- 0.33231 0.33833 0.34369 0.34780 0.34985 Eigenvalues --- 0.35141 0.35153 0.35271 0.35371 0.35399 Eigenvalues --- 0.35430 0.35470 0.35614 0.35730 0.35789 Eigenvalues --- 0.35983 0.36074 0.36535 0.40272 0.41554 Eigenvalues --- 0.42054 0.42543 0.43966 0.45816 0.46487 Eigenvalues --- 0.46629 0.47819 0.48195 0.48991 0.50207 Eigenvalues --- 0.50601 0.51190 0.51672 0.52366 0.53528 Eigenvalues --- 0.54958 0.56399 0.56950 0.58242 0.60452 Eigenvalues --- 0.64392 0.68125 1.28365 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 47 46 45 44 43 42 41 40 39 38 RFO step: Lambda=-7.58538201D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.60698 0.39302 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002177 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29304 -0.00000 -0.00000 0.00000 -0.00000 3.29304 R2 3.24018 0.00000 0.00000 0.00000 0.00000 3.24018 R3 2.53678 -0.00000 -0.00000 -0.00000 -0.00000 2.53678 R4 2.55221 0.00000 -0.00000 0.00000 -0.00000 2.55221 R5 1.84800 -0.00000 0.00000 -0.00000 -0.00000 1.84800 R6 2.60080 -0.00000 0.00000 -0.00000 0.00000 2.60080 R7 2.55997 0.00000 -0.00000 -0.00000 -0.00000 2.55997 R8 2.49910 -0.00000 0.00000 -0.00000 -0.00000 2.49910 R9 2.55995 0.00000 -0.00000 0.00000 0.00000 2.55995 R10 2.49648 -0.00000 0.00000 -0.00000 0.00000 2.49648 R11 2.53354 0.00000 0.00000 0.00000 0.00000 2.53354 R12 2.74557 -0.00000 0.00000 0.00000 0.00000 2.74557 R13 2.45942 0.00000 0.00000 -0.00000 0.00000 2.45942 R14 2.60205 0.00000 0.00000 0.00000 0.00000 2.60205 R15 2.19169 0.00000 0.00000 0.00000 0.00000 2.19169 R16 2.04129 -0.00000 -0.00000 -0.00000 -0.00000 2.04129 R17 2.04008 -0.00000 -0.00000 -0.00000 -0.00000 2.04008 R18 2.86815 0.00000 -0.00000 0.00000 0.00000 2.86815 R19 2.05300 -0.00000 -0.00000 -0.00000 -0.00000 2.05300 R20 2.06547 -0.00000 -0.00000 -0.00000 -0.00000 2.06547 R21 2.96816 -0.00000 -0.00000 -0.00000 -0.00000 2.96816 R22 2.77703 -0.00000 0.00000 0.00000 0.00000 2.77703 R23 2.79643 0.00000 0.00000 0.00000 0.00000 2.79643 R24 2.77796 -0.00000 0.00000 0.00000 0.00000 2.77796 R25 2.99341 -0.00000 0.00000 -0.00000 -0.00000 2.99340 R26 2.54433 0.00000 -0.00000 -0.00000 -0.00000 2.54433 R27 2.04475 0.00000 -0.00000 -0.00000 -0.00000 2.04475 R28 2.73856 0.00000 0.00000 0.00000 0.00000 2.73856 R29 2.55135 -0.00000 -0.00000 -0.00000 -0.00000 2.55135 R30 2.05689 -0.00000 -0.00000 -0.00000 -0.00000 2.05689 R31 2.52421 -0.00000 -0.00000 -0.00000 -0.00000 2.52421 R32 2.79142 0.00000 -0.00000 0.00000 -0.00000 2.79142 R33 2.05062 -0.00000 -0.00000 -0.00000 -0.00000 2.05062 R34 2.58393 0.00000 0.00000 -0.00000 0.00000 2.58393 R35 2.04105 -0.00000 -0.00000 -0.00000 -0.00000 2.04105 R36 2.78904 -0.00000 0.00000 -0.00000 0.00000 2.78904 R37 2.64643 0.00000 0.00000 0.00000 0.00000 2.64643 R38 2.64541 0.00000 0.00000 0.00000 0.00000 2.64541 R39 2.61821 -0.00000 -0.00000 -0.00000 -0.00000 2.61821 R40 2.04914 -0.00000 -0.00000 -0.00000 -0.00000 2.04914 R41 2.64493 0.00000 0.00000 0.00000 0.00000 2.64493 R42 2.04840 -0.00000 -0.00000 -0.00000 -0.00000 2.04840 R43 2.64376 -0.00000 -0.00000 0.00000 0.00000 2.64376 R44 2.71260 -0.00000 -0.00000 -0.00000 -0.00000 2.71260 R45 2.61927 -0.00000 -0.00000 -0.00000 -0.00000 2.61927 R46 2.04860 -0.00000 -0.00000 -0.00000 -0.00000 2.04860 R47 2.04722 -0.00000 -0.00000 -0.00000 -0.00000 2.04722 A1 1.55382 0.00000 0.00000 0.00000 0.00000 1.55382 A2 1.86580 -0.00000 -0.00000 0.00000 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0.00000 -0.00000 -0.00000 2.11876 A59 2.08765 0.00000 -0.00000 0.00000 0.00000 2.08765 A60 2.07678 0.00000 -0.00000 0.00000 0.00000 2.07678 A61 2.10771 -0.00000 0.00000 -0.00000 -0.00000 2.10771 A62 2.10200 0.00000 0.00000 0.00000 0.00000 2.10200 A63 2.07341 0.00000 -0.00000 0.00000 -0.00000 2.07341 A64 2.08894 -0.00000 0.00000 -0.00000 -0.00000 2.08894 A65 2.09960 -0.00000 -0.00000 0.00000 -0.00000 2.09960 A66 2.09463 0.00000 0.00000 0.00000 0.00000 2.09463 A67 2.09625 0.00000 0.00000 0.00000 0.00000 2.09625 A68 2.09265 -0.00000 0.00000 -0.00000 -0.00000 2.09265 A69 2.09428 -0.00000 -0.00000 -0.00000 -0.00000 2.09428 A70 2.08913 -0.00000 0.00000 -0.00000 -0.00000 2.08913 A71 2.09442 0.00000 0.00000 0.00000 0.00000 2.09442 A72 2.09963 -0.00000 -0.00000 0.00000 -0.00000 2.09963 A73 2.10754 -0.00000 -0.00000 -0.00000 -0.00000 2.10754 A74 2.07912 0.00000 0.00000 0.00000 0.00000 2.07912 A75 2.09653 -0.00000 -0.00000 -0.00000 -0.00000 2.09653 A76 3.14130 0.00000 0.00000 0.00000 0.00000 3.14130 A77 3.14161 -0.00000 -0.00000 0.00000 0.00000 3.14161 D1 0.00755 0.00000 0.00000 -0.00000 0.00000 0.00755 D2 3.13403 0.00000 0.00001 -0.00000 0.00000 3.13403 D3 -0.00857 -0.00000 -0.00000 -0.00000 -0.00000 -0.00857 D4 3.12222 -0.00000 -0.00000 0.00000 0.00000 3.12222 D5 -0.84981 0.00000 -0.00000 0.00000 -0.00000 -0.84981 D6 1.68635 0.00000 -0.00000 0.00000 0.00000 1.68635 D7 2.90929 -0.00000 -0.00000 0.00000 -0.00000 2.90929 D8 -0.00811 -0.00000 0.00000 -0.00000 -0.00000 -0.00811 D9 3.13417 -0.00000 0.00000 -0.00000 -0.00000 3.13417 D10 0.00724 0.00000 -0.00000 0.00000 0.00000 0.00724 D11 -3.13090 -0.00000 0.00000 -0.00000 -0.00000 -3.13091 D12 -0.00063 0.00000 -0.00000 0.00000 0.00000 -0.00063 D13 3.11945 0.00000 -0.00000 0.00000 -0.00000 3.11945 D14 0.00553 0.00000 0.00000 -0.00000 -0.00000 0.00553 D15 -3.13674 -0.00000 0.00000 -0.00000 0.00000 -3.13674 D16 -0.00442 -0.00000 0.00000 -0.00000 -0.00000 -0.00442 D17 3.13389 0.00000 0.00000 0.00000 0.00000 3.13389 D18 -3.12153 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0.00000 0.00001 0.00000 0.00001 3.08812 D55 -2.51434 -0.00000 0.00000 0.00000 0.00001 -2.51433 D56 0.51489 0.00000 0.00000 0.00000 0.00000 0.51490 D57 1.21943 0.00000 0.00001 0.00000 0.00001 1.21944 D58 -2.03452 0.00000 0.00001 0.00000 0.00001 -2.03451 D59 -0.22433 -0.00000 0.00000 0.00000 0.00000 -0.22433 D60 -2.56578 -0.00000 0.00000 -0.00000 -0.00000 -2.56578 D61 2.28271 -0.00000 -0.00000 0.00000 -0.00000 2.28271 D62 -0.05873 -0.00000 -0.00000 -0.00000 -0.00000 -0.05874 D63 3.13203 -0.00000 0.00000 -0.00000 -0.00000 3.13203 D64 -0.20394 -0.00000 0.00000 -0.00000 0.00000 -0.20394 D65 -0.02665 -0.00000 0.00000 -0.00000 -0.00000 -0.02665 D66 2.92057 -0.00000 0.00000 0.00000 0.00000 2.92057 D67 -2.83769 -0.00000 0.00000 0.00000 0.00000 -2.83768 D68 0.48449 0.00000 0.00000 0.00000 0.00000 0.48450 D69 0.49456 -0.00000 0.00000 0.00000 0.00000 0.49456 D70 -2.46645 -0.00000 0.00000 0.00000 0.00000 -2.46644 D71 -0.25982 0.00000 0.00000 0.00000 0.00000 -0.25981 D72 2.68904 0.00000 0.00000 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0.00000 -0.00000 -0.00000 0.02182 D91 0.00885 0.00000 0.00000 -0.00000 -0.00000 0.00885 D92 -3.12023 -0.00000 -0.00000 0.00000 -0.00000 -3.12023 D93 3.13425 0.00000 -0.00000 0.00000 0.00000 3.13425 D94 -0.00632 -0.00000 -0.00000 0.00000 0.00000 -0.00632 D95 -0.00689 0.00000 0.00000 0.00000 0.00000 -0.00689 D96 3.13573 -0.00000 0.00000 -0.00000 -0.00000 3.13573 D97 -0.00477 -0.00000 -0.00000 -0.00000 -0.00000 -0.00478 D98 -3.14010 -0.00000 -0.00000 0.00000 -0.00000 -3.14010 D99 3.12451 -0.00000 0.00000 -0.00000 0.00000 3.12451 D100 -0.01082 0.00000 0.00000 -0.00000 0.00000 -0.01082 D101 -0.00135 0.00000 0.00000 0.00000 0.00000 -0.00135 D102 -3.13954 0.00000 -0.00000 0.00000 0.00000 -3.13954 D103 3.13399 0.00000 0.00000 -0.00000 0.00000 3.13399 D104 -0.00420 0.00000 -0.00000 0.00000 0.00000 -0.00420 D105 0.00328 0.00000 0.00000 -0.00000 -0.00000 0.00328 D106 -3.14003 0.00000 -0.00000 0.00000 0.00000 -3.14003 D107 3.14146 0.00000 0.00000 -0.00000 -0.00000 3.14146 D108 -0.00185 0.00000 0.00000 -0.00000 -0.00000 -0.00185 D109 0.00090 -0.00000 -0.00000 -0.00000 -0.00000 0.00090 D110 3.14146 0.00000 -0.00000 0.00000 0.00000 3.14146 D111 -3.13897 -0.00000 0.00000 -0.00000 -0.00000 -3.13897 D112 0.00159 0.00000 -0.00000 0.00000 0.00000 0.00159 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000103 0.000006 NO RMS Displacement 0.000022 0.000004 NO Predicted change in Energy=-1.695966D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.698644 5.255610 7.297035 2 9 0 -1.098346 8.020884 3.889241 3 9 0 3.916403 9.708275 4.006344 4 8 0 3.114782 5.639115 4.848441 5 1 0 3.293419 5.419490 3.912398 6 7 0 5.245567 7.458526 0.932351 7 7 0 4.379163 6.034002 2.446610 8 7 0 4.970320 7.082081 3.068856 9 7 0 2.057544 7.509882 8.469820 10 7 0 -0.507712 9.397694 15.390480 11 6 0 4.568127 6.309403 1.168447 12 6 0 5.475831 7.918187 2.150796 13 6 0 4.955344 7.170356 4.518988 14 6 0 3.553387 6.928330 5.047694 15 6 0 2.441480 8.032685 4.942336 16 6 0 1.081356 7.560700 4.600102 17 6 0 0.136003 8.437692 4.212827 18 6 0 0.376383 9.857411 4.376374 19 6 0 1.664964 10.258641 4.339096 20 6 0 2.680463 9.398550 4.454185 21 6 0 3.101081 7.551028 6.299583 22 6 0 2.320463 6.882259 7.360415 23 6 0 1.044225 5.475809 8.866496 24 6 0 1.333874 6.725483 9.339875 25 6 0 0.939463 7.282817 10.648345 26 6 0 0.403395 6.470793 11.655543 27 6 0 0.027343 7.009764 12.875257 28 6 0 0.189744 8.380487 13.107039 29 6 0 0.730859 9.201247 12.111654 30 6 0 1.101369 8.651353 10.894488 31 6 0 -0.195977 8.943283 14.369966 32 1 0 4.204412 5.657426 0.387758 33 1 0 5.989664 8.831471 2.410307 34 1 0 0.851253 6.506420 4.679752 35 1 0 -0.454229 10.488471 4.687154 36 1 0 3.741222 8.326382 6.707728 37 1 0 0.481648 4.685465 9.341290 38 1 0 0.286167 5.404480 11.497233 39 1 0 -0.385514 6.374019 13.650085 40 1 0 0.857236 10.262457 12.293527 41 1 0 1.520959 9.280577 10.118828 42 1 0 5.341387 8.145038 4.803992 43 1 0 5.601832 6.391955 4.932264 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.204129 0.000000 3 F 5.964338 5.292325 0.000000 4 O 2.854494 4.933897 4.231996 0.000000 5 H 3.745121 5.104448 4.334814 0.977917 0.000000 6 N 7.612011 7.021729 4.034536 4.815212 4.104782 7 N 5.596223 6.002666 4.018358 2.742880 1.924838 8 N 5.649546 6.195409 2.981028 2.948236 2.507542 9 N 2.566316 5.585917 5.311394 4.210928 5.164032 10 N 9.355678 11.598403 12.217520 11.763671 12.728749 11 C 6.848650 6.514661 4.475571 4.012961 3.153743 12 C 6.916664 6.800923 3.013186 4.248060 3.756282 13 C 4.689339 6.145498 2.789845 2.416797 2.489072 14 C 3.361190 4.916738 2.990700 1.376282 1.906064 15 C 3.715987 3.693172 2.420554 2.488238 2.935193 16 C 3.601102 2.338417 3.605845 2.808733 3.154511 17 C 4.698919 1.342407 3.993549 4.136323 4.378251 18 C 5.608494 2.405194 3.562429 5.051307 5.330996 19 C 5.812131 3.584105 2.341495 4.868411 5.123604 20 C 5.119543 4.061591 1.350569 3.804921 4.062285 21 C 2.868918 4.864741 3.252293 2.400294 3.206103 22 C 1.742603 5.003376 4.667246 2.913136 3.869775 23 C 1.714631 5.986742 7.055796 4.523123 5.441060 24 C 2.542986 6.107632 6.634234 4.952253 5.916328 25 C 3.989636 7.098091 7.672104 6.408795 7.374691 26 C 4.706477 8.060611 9.018467 7.374276 8.331492 27 C 6.081682 9.112520 10.053077 8.708659 9.671042 28 C 6.767405 9.314306 9.923389 9.180164 10.146020 29 C 6.299620 8.505722 8.723578 8.433631 9.385957 30 C 4.982918 7.369513 7.515852 7.048553 7.999975 31 C 8.198468 10.559862 11.175936 10.608397 11.573838 32 H 7.360601 6.779790 5.439347 4.591876 3.648234 33 H 7.421573 7.285889 2.759445 4.939694 4.600829 34 H 3.022047 2.592190 4.483358 2.429863 2.781083 35 H 6.231307 2.672179 4.491618 6.023298 6.351353 36 H 3.734843 5.608798 3.039373 3.327278 4.057636 37 H 2.446451 6.583786 8.092454 5.294198 6.157736 38 H 4.433837 8.163576 9.370948 7.229284 8.159259 39 H 6.779069 9.924432 11.073639 9.500583 10.453143 40 H 7.123301 8.915210 8.851159 9.049923 9.981615 41 H 4.918785 6.874252 6.579022 6.601325 7.521261 42 H 5.275760 6.505563 2.260649 3.352521 3.523879 43 H 4.703010 6.973786 3.833533 2.599848 2.704549 6 7 8 9 10 6 N 0.000000 7 N 2.252311 0.000000 8 N 2.186807 1.354668 0.000000 9 N 8.184105 6.621722 6.151235 0.000000 10 N 15.681137 14.238671 13.681861 7.618392 0.000000 11 C 1.354677 1.321081 2.090537 7.813721 15.413238 12 C 1.322467 2.200077 1.340690 7.195934 14.604142 13 C 3.609881 2.432702 1.452894 4.911374 12.369128 14 C 4.481142 2.871823 2.438676 3.779775 11.382596 15 C 4.926717 3.738716 3.287645 3.586625 10.941878 16 C 5.550089 4.224200 4.206879 3.991271 11.060377 17 C 6.150441 5.186681 5.149464 4.761842 11.237255 18 C 6.428444 5.862141 5.524158 5.009340 11.059090 19 C 5.680428 5.366186 4.757039 4.977216 11.295789 20 C 4.769356 4.270377 3.539578 4.481118 11.391532 21 C 5.780532 4.333620 3.761856 2.408442 9.953792 22 C 7.085783 5.394744 5.047688 1.301468 8.877383 23 C 9.194189 7.255917 7.183799 2.306864 7.768659 24 C 9.301890 7.567631 7.257864 1.376944 6.866000 25 C 10.628920 8.981065 8.587011 2.459193 5.390257 26 C 11.807163 10.040018 9.744828 3.736943 4.831834 27 C 13.040869 11.342272 10.981974 4.876444 3.509251 28 C 13.214930 11.691962 11.193967 5.074488 2.595237 29 C 12.181809 10.805306 10.209608 4.228919 3.510463 30 C 10.855478 9.431920 8.869719 2.845389 4.833229 31 C 14.573415 13.098178 12.564625 6.476474 1.159791 32 H 2.150476 2.100290 3.131221 8.565067 16.164015 33 H 2.150119 3.228136 2.129111 7.343423 14.526575 34 H 5.853163 4.201934 4.460166 4.102035 11.177027 35 H 7.467716 6.944352 6.606673 5.430429 10.758896 36 H 6.030854 4.880481 4.037370 2.570294 9.725807 37 H 10.054603 8.034040 8.076842 3.349663 7.731535 38 H 11.850379 9.953024 9.787398 4.090931 5.633239 39 H 13.950841 12.179310 11.880602 5.838994 3.490920 40 H 12.497831 11.280318 10.588995 4.861907 3.493138 41 H 10.078885 8.807526 8.150680 2.478408 5.649738 42 H 3.933203 3.307507 2.068397 4.962393 12.159557 43 H 4.154974 2.793121 2.085035 5.130891 12.479393 11 12 13 14 15 11 C 0.000000 12 C 2.092157 0.000000 13 C 3.480992 2.537418 0.000000 14 C 4.057256 3.614918 1.517758 0.000000 15 C 4.662034 4.124693 2.691161 1.570681 0.000000 16 C 5.049710 5.043640 3.894449 2.590592 1.479808 17 C 5.782870 5.747662 4.992587 3.828014 2.451823 18 C 6.360022 5.892212 5.311072 4.373047 2.813283 19 C 5.837623 4.978864 4.516244 3.893485 2.433466 20 C 4.888985 3.912947 3.184985 2.686305 1.470031 21 C 5.479271 4.794442 2.598792 1.469543 1.584041 22 C 6.612157 6.178157 3.885782 2.621240 2.680528 23 C 8.507216 8.408625 6.088446 4.794680 4.887635 24 C 8.798054 8.382196 6.045983 4.836342 4.719526 25 C 10.197215 9.653531 7.328639 6.190763 5.947848 26 C 11.284955 10.870362 8.493529 7.334538 7.187520 27 C 12.576114 12.063388 9.702485 8.585474 8.354979 28 C 12.883695 12.173566 9.895957 8.853016 8.476654 29 C 11.951618 11.107641 8.922968 7.939291 7.462632 30 C 10.587683 9.804367 7.595622 6.570099 6.132436 31 C 14.279850 13.510306 11.257049 10.248050 9.831866 32 H 1.080203 3.136216 4.463174 4.873811 5.430834 33 H 3.150208 1.079563 2.876744 4.063644 4.431573 34 H 5.116955 5.456686 4.160555 2.759514 2.219742 35 H 7.420915 6.942989 6.348358 5.372670 3.805409 36 H 5.952781 4.892966 2.757003 2.178426 2.211831 37 H 9.280725 9.332500 7.031589 5.735938 5.864778 38 H 11.217748 10.982132 8.579943 7.388734 7.383733 39 H 13.428850 12.998979 10.608291 9.477516 9.304190 40 H 12.375975 11.388679 9.316599 8.419485 7.843578 41 H 9.910723 8.999258 6.899727 5.948128 5.403764 42 H 4.145440 2.666268 1.086398 2.176399 2.905379 43 H 3.904060 3.175189 1.093001 2.120648 3.560887 16 17 18 19 20 16 C 0.000000 17 C 1.346399 0.000000 18 C 2.412866 1.449183 0.000000 19 C 2.772654 2.381075 1.350117 0.000000 20 C 2.440518 2.730527 2.350615 1.335754 0.000000 21 C 2.639625 3.732615 4.054888 3.638284 2.644948 22 C 3.100806 4.135039 4.640633 4.577991 3.861022 23 C 4.748712 5.590551 6.309171 6.614995 6.126472 24 C 4.819420 5.536531 5.946604 6.131935 5.729621 25 C 6.056286 6.587501 6.803176 7.013452 6.773110 26 C 7.171246 7.702870 8.028462 8.334852 8.100393 27 C 8.360183 8.780005 8.970057 9.279173 9.146573 28 C 8.592730 8.894558 8.856672 9.087385 9.061568 29 C 7.696600 7.957910 7.771148 7.899576 7.904221 30 C 6.388210 6.754419 6.668283 6.773049 6.673032 31 C 9.949541 10.175132 10.051622 10.286478 10.334597 32 H 5.578509 6.238027 6.942819 6.575183 5.731863 33 H 5.522821 6.137547 6.035470 4.945712 3.930627 34 H 1.082034 2.111733 3.398041 3.854521 3.429476 35 H 3.307181 2.186105 1.088457 2.159849 3.326935 36 H 3.478971 4.385718 4.370514 3.695252 2.711680 37 H 5.577230 6.363947 7.170111 7.581720 7.136649 38 H 7.269939 7.892116 8.399009 8.758018 8.443327 39 H 9.244572 9.674325 9.935603 10.295109 10.154436 40 H 8.157114 8.315506 7.942077 7.995337 8.094799 41 H 5.797203 6.124492 5.883754 5.863672 5.783299 42 H 4.304752 5.247013 5.269378 4.266091 2.962123 43 H 4.680918 5.880299 6.294737 5.549958 4.219309 21 22 23 24 25 21 C 0.000000 22 C 1.477153 0.000000 23 C 3.889247 2.423874 0.000000 24 C 3.612191 2.217251 1.367359 0.000000 25 C 4.863770 3.588606 2.539929 1.475897 0.000000 26 C 6.093499 4.721502 3.029759 2.508580 1.400429 27 C 7.278759 5.973955 4.411035 3.779783 2.421913 28 C 7.450191 6.309385 5.210518 4.270784 2.795020 29 C 6.490096 5.520762 4.950569 3.765075 2.421810 30 C 5.130567 4.135887 3.768302 2.485931 1.399889 31 C 8.828367 7.727490 6.621908 5.706215 4.230466 32 H 6.304977 7.325805 9.050346 9.461561 10.889510 33 H 5.010979 6.462664 8.797739 8.609906 9.786119 34 H 2.962564 3.079900 4.316042 4.690166 6.019524 35 H 4.885564 5.277311 6.696197 6.245415 6.910455 36 H 1.085143 2.128390 4.478821 3.909783 4.946447 37 H 4.932024 3.482960 1.080076 2.210874 2.943505 38 H 6.288638 4.841018 2.738707 2.738052 2.162304 39 H 8.220193 6.865898 5.072835 4.653786 3.404691 40 H 6.950831 6.156490 5.889950 4.632648 3.404650 41 H 4.480486 3.741654 4.033841 2.677736 2.146991 42 H 2.758371 4.154021 6.488015 6.216875 7.367280 43 H 3.076810 4.111410 6.090097 6.144407 7.429999 26 27 28 29 30 26 C 0.000000 27 C 1.385499 0.000000 28 C 2.408199 1.399635 0.000000 29 C 2.787589 2.425000 1.399015 0.000000 30 C 2.412719 2.787793 2.408279 1.386057 0.000000 31 C 3.720289 2.454083 1.435446 2.454699 3.721193 32 H 11.919407 13.236856 13.612962 12.730827 11.357106 33 H 11.056835 12.181259 12.176310 11.041191 9.793325 34 H 6.990243 8.252181 8.658457 7.906311 6.579228 35 H 8.089234 8.909453 8.703606 7.627881 6.657769 36 H 6.250214 7.318798 7.318955 6.247407 4.960181 37 H 2.923915 4.254136 5.283867 5.303707 4.304038 38 H 1.084356 2.131403 3.384877 3.871783 3.401476 39 H 2.147077 1.083965 2.156788 3.406799 3.871741 40 H 3.871655 3.406926 2.156191 1.084074 2.147689 41 H 3.391951 3.871096 3.392890 2.145205 1.083341 42 H 8.609914 9.730017 9.774224 8.704853 7.438297 43 H 8.498967 9.723567 10.003594 9.119327 7.804304 31 32 33 34 35 31 C 0.000000 32 H 15.022065 0.000000 33 H 13.465070 4.165620 0.000000 34 H 10.046653 5.512320 6.079433 0.000000 35 H 9.808728 7.970366 7.032314 4.190594 0.000000 36 H 8.636666 6.876037 4.876313 3.972010 5.134117 37 H 6.623879 9.745226 9.775793 5.018209 7.497448 38 H 4.583469 11.782913 11.262609 6.929043 8.530670 39 H 2.674934 14.052410 13.153500 9.056157 9.862432 40 H 2.676020 13.196864 11.227982 8.489842 7.721912 41 H 4.597153 10.724824 8.921453 6.142312 5.904529 42 H 11.081853 5.194618 2.573166 4.781402 6.252560 43 H 11.366357 4.810910 3.530144 4.758662 7.315559 36 37 38 39 40 36 H 0.000000 37 H 5.551283 0.000000 38 H 6.588951 2.281070 0.000000 39 H 8.308910 4.708385 2.454777 0.000000 40 H 6.577759 6.321361 4.955820 4.301701 0.000000 41 H 4.180390 4.774912 4.295211 4.955047 2.476678 42 H 2.493517 7.494851 8.824136 10.685844 8.982439 43 H 3.218097 6.969067 8.504717 10.575869 9.574976 41 42 43 41 H 0.000000 42 H 6.643237 0.000000 43 H 7.204033 1.776959 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3249915 0.0642612 0.0618946 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.0081686551 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2862.9740475886 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ 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-94797.chk" B after Tr= -0.000008 -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= 36561243. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 3023. Iteration 1 A*A^-1 deviation from orthogonality is 2.37D-15 for 3432 2696. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 3023. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 1900 59. Error on total polarization charges = 0.00838 SCF Done: E(RwB97XD) = -1754.31092692 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 0.000001605 -0.000000331 0.000000147 2 9 -0.000000024 -0.000002404 -0.000000097 3 9 -0.000001393 0.000001065 -0.000000033 4 8 0.000001438 0.000000527 0.000000099 5 1 0.000001627 0.000000655 0.000000205 6 7 0.000000372 0.000001930 -0.000000055 7 7 0.000001414 0.000001529 0.000000258 8 7 0.000000401 0.000001677 0.000000007 9 7 0.000000002 0.000000073 0.000000088 10 7 -0.000001680 -0.000001375 -0.000000229 11 6 0.000001008 0.000001210 0.000000267 12 6 -0.000000025 0.000001971 0.000000455 13 6 0.000000524 0.000001811 -0.000000003 14 6 0.000000558 0.000000723 0.000000082 15 6 -0.000000044 0.000000219 -0.000000078 16 6 0.000000047 -0.000000905 -0.000000069 17 6 -0.000000704 -0.000001465 -0.000000202 18 6 -0.000001405 -0.000001482 -0.000000157 19 6 -0.000001692 -0.000000452 -0.000000137 20 6 -0.000001265 0.000000251 -0.000000143 21 6 0.000000014 0.000000645 0.000000050 22 6 0.000000538 0.000000069 0.000000048 23 6 0.000001444 -0.000000702 0.000000078 24 6 0.000000461 -0.000000501 -0.000000028 25 6 0.000000082 -0.000000630 -0.000000038 26 6 0.000000620 -0.000001001 0.000000006 27 6 0.000000151 -0.000001179 -0.000000015 28 6 -0.000000852 -0.000001067 -0.000000157 29 6 -0.000001344 -0.000000677 -0.000000170 30 6 -0.000000925 -0.000000518 -0.000000114 31 6 -0.000001198 -0.000001277 -0.000000146 32 1 0.000001605 0.000001071 0.000000157 33 1 -0.000000662 0.000002443 0.000000081 34 1 0.000000850 -0.000001122 0.000000026 35 1 -0.000001943 -0.000001957 -0.000000294 36 1 -0.000000528 0.000001114 0.000000046 37 1 0.000001915 -0.000001005 0.000000066 38 1 0.000001348 -0.000001059 0.000000040 39 1 0.000000572 -0.000001404 -0.000000057 40 1 -0.000002141 -0.000000606 -0.000000217 41 1 -0.000001345 -0.000000267 -0.000000117 42 1 -0.000000318 0.000002071 0.000000113 43 1 0.000000890 0.000002333 0.000000239 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002443 RMS 0.000000968 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 0.000000061 Search for a local minimum. Step number 48 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 48 DE= -4.82D-11 DEPred=-1.70D-11 R= 2.84D+00 Trust test= 2.84D+00 RLast= 5.72D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 -1 -1 0 -1 -1 ITU= 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 ITU= 1 1 1 1 1 -1 1 0 Eigenvalues --- 0.00189 0.00286 0.00349 0.00921 0.01142 Eigenvalues --- 0.01230 0.01532 0.01586 0.01657 0.01812 Eigenvalues --- 0.01857 0.01900 0.01966 0.02054 0.02101 Eigenvalues --- 0.02114 0.02143 0.02155 0.02163 0.02195 Eigenvalues --- 0.02212 0.02219 0.02231 0.02254 0.02376 Eigenvalues --- 0.02443 0.02513 0.02534 0.02588 0.02773 Eigenvalues --- 0.03092 0.03373 0.04696 0.05175 0.05342 Eigenvalues --- 0.05611 0.05833 0.06511 0.06736 0.07049 Eigenvalues --- 0.07948 0.08204 0.09226 0.10091 0.12126 Eigenvalues --- 0.13047 0.15092 0.15849 0.15901 0.15958 Eigenvalues --- 0.15976 0.16000 0.16005 0.16008 0.16105 Eigenvalues --- 0.16564 0.17680 0.18812 0.20573 0.20750 Eigenvalues --- 0.22009 0.22588 0.22829 0.22935 0.23782 Eigenvalues --- 0.23947 0.24179 0.24554 0.24656 0.24996 Eigenvalues --- 0.25006 0.25195 0.25469 0.25976 0.28164 Eigenvalues --- 0.29056 0.29829 0.30424 0.30905 0.32423 Eigenvalues --- 0.33259 0.33803 0.34366 0.34769 0.34988 Eigenvalues --- 0.35136 0.35156 0.35268 0.35374 0.35401 Eigenvalues --- 0.35434 0.35473 0.35614 0.35723 0.35789 Eigenvalues --- 0.35987 0.36075 0.36593 0.40168 0.41571 Eigenvalues --- 0.42054 0.42545 0.43884 0.45819 0.46471 Eigenvalues --- 0.46619 0.47753 0.48152 0.48947 0.50195 Eigenvalues --- 0.50553 0.51178 0.51506 0.52282 0.53636 Eigenvalues --- 0.54835 0.56379 0.57080 0.58224 0.60472 Eigenvalues --- 0.64395 0.68108 1.28376 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 48 47 46 45 44 43 42 41 40 39 RFO step: Lambda=-7.29350658D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.88677811D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005010 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29304 0.00000 0.00000 0.00000 0.00000 3.29304 R2 3.24018 -0.00000 0.00000 -0.00000 -0.00000 3.24018 R3 2.53678 -0.00000 0.00000 0.00000 0.00000 2.53678 R4 2.55221 -0.00000 0.00000 -0.00000 -0.00000 2.55221 R5 1.84800 -0.00000 0.00000 0.00000 0.00000 1.84800 R6 2.60080 0.00000 0.00000 -0.00000 -0.00000 2.60080 R7 2.55997 0.00000 0.00000 0.00000 0.00000 2.55997 R8 2.49910 0.00000 0.00000 0.00000 0.00000 2.49910 R9 2.55995 -0.00000 0.00000 -0.00000 -0.00000 2.55995 R10 2.49648 -0.00000 0.00000 -0.00000 -0.00000 2.49648 R11 2.53354 -0.00000 0.00000 -0.00000 -0.00000 2.53354 R12 2.74557 -0.00000 0.00000 -0.00000 -0.00000 2.74557 R13 2.45942 0.00000 0.00000 -0.00000 -0.00000 2.45942 R14 2.60205 0.00000 0.00000 -0.00000 -0.00000 2.60205 R15 2.19169 0.00000 0.00000 -0.00000 -0.00000 2.19169 R16 2.04129 0.00000 0.00000 0.00000 0.00000 2.04129 R17 2.04008 0.00000 0.00000 0.00000 0.00000 2.04008 R18 2.86815 -0.00000 0.00000 -0.00000 -0.00000 2.86815 R19 2.05300 -0.00000 0.00000 0.00000 0.00000 2.05300 R20 2.06547 -0.00000 0.00000 0.00000 0.00000 2.06547 R21 2.96816 0.00000 0.00000 0.00000 0.00000 2.96816 R22 2.77703 0.00000 0.00000 0.00000 0.00000 2.77703 R23 2.79643 0.00000 0.00000 0.00000 0.00000 2.79643 R24 2.77796 0.00000 0.00000 0.00000 0.00000 2.77796 R25 2.99340 0.00000 0.00000 -0.00000 -0.00000 2.99340 R26 2.54433 0.00000 0.00000 -0.00000 -0.00000 2.54433 R27 2.04475 0.00000 0.00000 0.00000 0.00000 2.04475 R28 2.73856 -0.00000 0.00000 -0.00000 -0.00000 2.73856 R29 2.55135 -0.00000 0.00000 -0.00000 -0.00000 2.55135 R30 2.05689 -0.00000 0.00000 0.00000 0.00000 2.05689 R31 2.52421 -0.00000 0.00000 -0.00000 -0.00000 2.52421 R32 2.79142 0.00000 0.00000 0.00000 0.00000 2.79142 R33 2.05062 0.00000 0.00000 0.00000 0.00000 2.05062 R34 2.58393 -0.00000 0.00000 -0.00000 -0.00000 2.58393 R35 2.04105 -0.00000 0.00000 0.00000 0.00000 2.04105 R36 2.78904 -0.00000 0.00000 -0.00000 -0.00000 2.78904 R37 2.64643 0.00000 0.00000 -0.00000 -0.00000 2.64643 R38 2.64541 0.00000 0.00000 -0.00000 -0.00000 2.64541 R39 2.61821 0.00000 0.00000 0.00000 0.00000 2.61821 R40 2.04914 -0.00000 0.00000 0.00000 0.00000 2.04914 R41 2.64493 -0.00000 0.00000 -0.00000 -0.00000 2.64493 R42 2.04840 -0.00000 0.00000 0.00000 0.00000 2.04840 R43 2.64376 0.00000 0.00000 -0.00000 -0.00000 2.64376 R44 2.71260 0.00000 0.00000 0.00000 0.00000 2.71260 R45 2.61927 -0.00000 0.00000 0.00000 0.00000 2.61927 R46 2.04860 0.00000 0.00000 0.00000 0.00000 2.04860 R47 2.04722 -0.00000 0.00000 0.00000 0.00000 2.04722 A1 1.55382 0.00000 0.00000 -0.00000 -0.00000 1.55382 A2 1.86579 -0.00000 0.00000 -0.00000 -0.00000 1.86579 A3 1.79398 -0.00000 0.00000 -0.00000 -0.00000 1.79398 A4 1.79334 0.00000 0.00000 0.00000 0.00000 1.79334 A5 1.90975 0.00000 0.00000 0.00000 0.00000 1.90975 A6 2.09552 -0.00000 0.00000 0.00000 0.00000 2.09552 A7 2.27767 -0.00000 0.00000 -0.00000 -0.00000 2.27767 A8 1.94989 -0.00000 0.00000 -0.00000 -0.00000 1.94989 A9 2.00092 -0.00000 0.00000 -0.00000 -0.00000 2.00092 A10 2.15845 0.00000 0.00000 -0.00000 -0.00000 2.15845 A11 2.12382 0.00000 0.00000 0.00000 0.00000 2.12382 A12 1.92676 -0.00000 0.00000 0.00000 0.00000 1.92676 A13 2.21229 -0.00000 0.00000 -0.00000 -0.00000 2.21229 A14 2.14413 0.00000 0.00000 0.00000 0.00000 2.14413 A15 1.92572 -0.00000 0.00000 0.00000 0.00000 1.92572 A16 1.88882 0.00000 0.00000 -0.00000 -0.00000 1.88882 A17 1.90501 0.00000 0.00000 0.00000 0.00000 1.90501 A18 1.96050 0.00000 0.00000 -0.00000 -0.00000 1.96050 A19 1.87661 0.00000 0.00000 0.00000 0.00000 1.87661 A20 1.90664 -0.00000 0.00000 -0.00000 -0.00000 1.90664 A21 1.97503 -0.00000 0.00000 0.00000 0.00000 1.97503 A22 2.00789 0.00000 0.00000 0.00000 0.00000 2.00789 A23 2.00664 -0.00000 0.00000 0.00000 0.00000 2.00664 A24 2.11579 -0.00000 0.00000 -0.00000 -0.00000 2.11579 A25 2.11004 0.00000 0.00000 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2.19272 -0.00000 0.00000 -0.00000 -0.00000 2.19272 A45 2.02819 0.00000 0.00000 0.00000 0.00000 2.02819 A46 2.13288 0.00000 0.00000 -0.00000 -0.00000 2.13287 A47 1.92906 -0.00000 0.00000 0.00000 0.00000 1.92906 A48 1.94456 0.00000 0.00000 0.00000 0.00000 1.94456 A49 1.99223 0.00000 0.00000 0.00000 0.00000 1.99223 A50 2.19576 -0.00000 0.00000 -0.00000 -0.00000 2.19576 A51 2.09509 0.00000 0.00000 0.00000 0.00000 2.09510 A52 1.93201 0.00000 0.00000 0.00000 0.00000 1.93201 A53 2.10273 -0.00000 0.00000 0.00000 0.00000 2.10273 A54 2.24839 -0.00000 0.00000 -0.00000 -0.00000 2.24839 A55 1.99678 0.00000 0.00000 0.00000 0.00000 1.99678 A56 2.07776 0.00000 0.00000 0.00000 0.00000 2.07776 A57 2.20861 -0.00000 0.00000 -0.00000 -0.00000 2.20861 A58 2.11876 -0.00000 0.00000 -0.00000 -0.00000 2.11876 A59 2.08765 0.00000 0.00000 0.00000 0.00000 2.08765 A60 2.07678 0.00000 0.00000 0.00000 0.00000 2.07678 A61 2.10771 -0.00000 0.00000 -0.00000 -0.00000 2.10771 A62 2.10200 -0.00000 0.00000 -0.00000 -0.00000 2.10200 A63 2.07341 0.00000 0.00000 0.00000 0.00000 2.07341 A64 2.08894 -0.00000 0.00000 0.00000 0.00000 2.08894 A65 2.09960 0.00000 0.00000 0.00000 0.00000 2.09960 A66 2.09463 0.00000 0.00000 -0.00000 -0.00000 2.09463 A67 2.09625 0.00000 0.00000 0.00000 0.00000 2.09625 A68 2.09265 -0.00000 0.00000 -0.00000 -0.00000 2.09265 A69 2.09428 -0.00000 0.00000 -0.00000 -0.00000 2.09428 A70 2.08913 -0.00000 0.00000 -0.00000 -0.00000 2.08913 A71 2.09442 0.00000 0.00000 -0.00000 -0.00000 2.09442 A72 2.09963 0.00000 0.00000 0.00000 0.00000 2.09963 A73 2.10754 -0.00000 0.00000 -0.00000 -0.00000 2.10754 A74 2.07912 0.00000 0.00000 -0.00000 -0.00000 2.07912 A75 2.09653 -0.00000 0.00000 0.00000 0.00000 2.09653 A76 3.14130 0.00000 0.00000 -0.00000 -0.00000 3.14130 A77 3.14161 -0.00000 0.00000 -0.00000 -0.00000 3.14161 D1 0.00755 -0.00000 0.00000 -0.00000 -0.00000 0.00755 D2 3.13403 0.00000 0.00000 -0.00000 -0.00000 3.13403 D3 -0.00857 0.00000 0.00000 0.00000 0.00000 -0.00856 D4 3.12222 -0.00000 0.00000 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D23 2.27307 0.00000 0.00000 0.00001 0.00001 2.27309 D24 0.12164 0.00000 0.00000 0.00001 0.00001 0.12165 D25 -1.95163 -0.00000 0.00000 0.00001 0.00001 -1.95161 D26 -0.00427 -0.00000 0.00000 -0.00000 -0.00000 -0.00427 D27 -3.13171 -0.00000 0.00000 0.00000 0.00000 -3.13171 D28 -0.00262 0.00000 0.00000 0.00000 0.00000 -0.00262 D29 -3.13488 0.00000 0.00000 0.00000 0.00000 -3.13488 D30 1.17193 0.00000 0.00000 0.00000 0.00000 1.17193 D31 -1.32245 0.00000 0.00000 -0.00000 -0.00000 -1.32245 D32 -2.62783 0.00000 0.00000 0.00000 0.00000 -2.62783 D33 -3.00211 -0.00000 0.00000 -0.00000 -0.00000 -3.00211 D34 0.78669 0.00000 0.00000 -0.00000 -0.00000 0.78669 D35 -0.51869 0.00000 0.00000 0.00000 0.00000 -0.51869 D36 -0.90393 0.00000 0.00000 -0.00000 -0.00000 -0.90393 D37 2.88488 0.00000 0.00000 -0.00000 -0.00000 2.88488 D38 1.57949 0.00000 0.00000 0.00000 0.00000 1.57949 D39 -0.03446 -0.00000 0.00000 0.00001 0.00001 -0.03445 D40 -2.58445 -0.00000 0.00000 0.00001 0.00001 -2.58444 D41 2.44868 -0.00000 0.00000 0.00001 0.00001 2.44869 D42 -0.10131 -0.00000 0.00000 0.00001 0.00001 -0.10130 D43 0.07858 0.00000 0.00000 -0.00001 -0.00001 0.07857 D44 2.67211 0.00000 0.00000 -0.00000 -0.00000 2.67211 D45 -2.39380 0.00000 0.00000 -0.00001 -0.00001 -2.39381 D46 0.19973 0.00000 0.00000 -0.00000 -0.00000 0.19973 D47 -2.89633 -0.00000 0.00000 -0.00000 -0.00000 -2.89633 D48 0.26216 -0.00000 0.00000 0.00000 0.00000 0.26216 D49 -0.27479 0.00000 0.00000 -0.00000 -0.00000 -0.27479 D50 2.88370 0.00000 0.00000 0.00000 0.00000 2.88370 D51 2.28131 -0.00000 0.00000 0.00000 0.00000 2.28131 D52 -0.84339 -0.00000 0.00000 0.00000 0.00000 -0.84339 D53 0.05889 -0.00000 0.00000 -0.00000 -0.00000 0.05889 D54 3.08812 0.00000 0.00000 -0.00000 -0.00000 3.08811 D55 -2.51433 -0.00000 0.00000 0.00000 0.00000 -2.51433 D56 0.51490 0.00000 0.00000 -0.00000 -0.00000 0.51490 D57 1.21944 0.00000 0.00000 0.00000 0.00000 1.21944 D58 -2.03451 0.00000 0.00000 0.00000 0.00000 -2.03451 D59 -0.22433 0.00000 0.00000 0.00000 0.00000 -0.22433 D60 -2.56578 0.00000 0.00000 0.00000 0.00000 -2.56577 D61 2.28271 0.00000 0.00000 0.00000 0.00000 2.28271 D62 -0.05874 0.00000 0.00000 0.00000 0.00000 -0.05873 D63 3.13203 0.00000 0.00000 0.00000 0.00000 3.13203 D64 -0.20394 0.00000 0.00000 0.00000 0.00000 -0.20394 D65 -0.02665 0.00000 0.00000 -0.00000 -0.00000 -0.02665 D66 2.92057 -0.00000 0.00000 -0.00000 -0.00000 2.92057 D67 -2.83768 -0.00000 0.00000 -0.00000 -0.00000 -2.83769 D68 0.48450 -0.00000 0.00000 -0.00000 -0.00000 0.48449 D69 0.49456 0.00000 0.00000 0.00000 0.00000 0.49456 D70 -2.46644 -0.00000 0.00000 -0.00000 -0.00000 -2.46644 D71 -0.25981 -0.00000 0.00000 -0.00000 -0.00000 -0.25982 D72 2.68904 0.00000 0.00000 0.00000 0.00000 2.68904 D73 2.77082 0.00000 0.00000 0.00000 0.00000 2.77082 D74 -0.25482 -0.00000 0.00000 0.00000 0.00000 -0.25482 D75 -0.06912 0.00000 0.00000 0.00004 0.00004 -0.06908 D76 3.05654 0.00000 0.00000 0.00004 0.00004 3.05658 D77 1.26326 0.00000 0.00000 0.00004 0.00004 1.26330 D78 -1.89427 0.00000 0.00000 0.00004 0.00004 -1.89423 D79 -2.68464 0.00000 0.00000 0.00004 0.00004 -2.68460 D80 0.44102 0.00000 0.00000 0.00004 0.00004 0.44106 D81 0.00826 -0.00000 0.00000 -0.00000 -0.00000 0.00825 D82 3.13970 -0.00000 0.00000 -0.00001 -0.00001 3.13969 D83 -3.12139 0.00000 0.00000 0.00000 0.00000 -3.12139 D84 0.01005 -0.00000 0.00000 0.00000 0.00000 0.01005 D85 -2.95310 0.00000 0.00000 0.00002 0.00002 -2.95308 D86 0.18895 0.00000 0.00000 0.00002 0.00002 0.18898 D87 0.19906 0.00000 0.00000 0.00002 0.00002 0.19909 D88 -2.94207 0.00000 0.00000 0.00003 0.00003 -2.94204 D89 -3.13229 0.00000 0.00000 0.00000 0.00000 -3.13228 D90 0.02182 0.00000 0.00000 0.00000 0.00000 0.02182 D91 0.00885 0.00000 0.00000 0.00000 0.00000 0.00885 D92 -3.12023 -0.00000 0.00000 0.00000 0.00000 -3.12023 D93 3.13425 -0.00000 0.00000 -0.00000 -0.00000 3.13425 D94 -0.00632 -0.00000 0.00000 -0.00000 -0.00000 -0.00632 D95 -0.00689 -0.00000 0.00000 -0.00000 -0.00000 -0.00689 D96 3.13573 0.00000 0.00000 0.00000 0.00000 3.13573 D97 -0.00478 0.00000 0.00000 0.00000 0.00000 -0.00477 D98 -3.14010 -0.00000 0.00000 -0.00000 -0.00000 -3.14010 D99 3.12451 0.00000 0.00000 -0.00000 -0.00000 3.12451 D100 -0.01082 0.00000 0.00000 -0.00000 -0.00000 -0.01082 D101 -0.00135 -0.00000 0.00000 -0.00000 -0.00000 -0.00135 D102 -3.13954 -0.00000 0.00000 -0.00000 -0.00000 -3.13954 D103 3.13399 0.00000 0.00000 -0.00000 -0.00000 3.13399 D104 -0.00420 -0.00000 0.00000 -0.00000 -0.00000 -0.00420 D105 0.00328 -0.00000 0.00000 0.00000 0.00000 0.00328 D106 -3.14003 -0.00000 0.00000 -0.00000 -0.00000 -3.14003 D107 3.14146 0.00000 0.00000 0.00000 0.00000 3.14146 D108 -0.00185 -0.00000 0.00000 -0.00000 -0.00000 -0.00185 D109 0.00090 0.00000 0.00000 0.00000 0.00000 0.00090 D110 3.14146 -0.00000 0.00000 -0.00000 -0.00000 3.14146 D111 -3.13897 0.00000 0.00000 0.00000 0.00000 -3.13897 D112 0.00159 -0.00000 0.00000 0.00000 0.00000 0.00159 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000225 0.000006 NO RMS Displacement 0.000050 0.000004 NO Predicted change in Energy=-2.628433D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.698711 5.255579 7.297058 2 9 0 -1.098344 8.020929 3.889328 3 9 0 3.916426 9.708263 4.006347 4 8 0 3.114777 5.639107 4.848429 5 1 0 3.293395 5.419491 3.912381 6 7 0 5.245535 7.458533 0.932328 7 7 0 4.379120 6.034011 2.446582 8 7 0 4.970304 7.082071 3.068832 9 7 0 2.057566 7.509870 8.469821 10 7 0 -0.507811 9.397726 15.390425 11 6 0 4.568074 6.309421 1.168420 12 6 0 5.475823 7.918176 2.150775 13 6 0 4.955350 7.170333 4.518965 14 6 0 3.553398 6.928315 5.047689 15 6 0 2.441502 8.032684 4.942356 16 6 0 1.081366 7.560716 4.600144 17 6 0 0.136016 8.437722 4.212892 18 6 0 0.376416 9.857437 4.376443 19 6 0 1.665000 10.258652 4.339143 20 6 0 2.680491 9.398549 4.454208 21 6 0 3.101118 7.551008 6.299589 22 6 0 2.320503 6.882239 7.360424 23 6 0 1.044280 5.475784 8.866513 24 6 0 1.333904 6.725469 9.339880 25 6 0 0.939470 7.282812 10.648338 26 6 0 0.403431 6.470786 11.655550 27 6 0 0.027353 7.009766 12.875253 28 6 0 0.189698 8.380500 13.107008 29 6 0 0.730783 9.201263 12.111608 30 6 0 1.101321 8.651359 10.894456 31 6 0 -0.196052 8.943306 14.369922 32 1 0 4.204336 5.657461 0.387728 33 1 0 5.989676 8.831447 2.410290 34 1 0 0.851252 6.506438 4.679795 35 1 0 -0.454184 10.488505 4.687241 36 1 0 3.741272 8.326351 6.707732 37 1 0 0.481711 4.685437 9.341312 38 1 0 0.286247 5.404465 11.497260 39 1 0 -0.385481 6.374020 13.650091 40 1 0 0.857116 10.262481 12.293461 41 1 0 1.520888 9.280584 10.118784 42 1 0 5.341406 8.145008 4.803973 43 1 0 5.601836 6.391921 4.932225 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.204162 0.000000 3 F 5.964347 5.292326 0.000000 4 O 2.854491 4.933898 4.231995 0.000000 5 H 3.745120 5.104448 4.334809 0.977917 0.000000 6 N 7.612015 7.021748 4.034528 4.815215 4.104785 7 N 5.596219 6.002664 4.018343 2.742878 1.924837 8 N 5.649540 6.195415 2.981020 2.948236 2.507543 9 N 2.566317 5.585863 5.311392 4.210930 5.164031 10 N 9.355677 11.598255 12.217509 11.763674 12.728747 11 C 6.848652 6.514668 4.475556 4.012962 3.153745 12 C 6.916663 6.800942 3.013184 4.248063 3.756285 13 C 4.689326 6.145500 2.789844 2.416797 2.489073 14 C 3.361186 4.916738 2.990701 1.376282 1.906063 15 C 3.716002 3.693172 2.420554 2.488239 2.935191 16 C 3.601127 2.338417 3.605845 2.808734 3.154510 17 C 4.698950 1.342407 3.993549 4.136324 4.378249 18 C 5.608525 2.405194 3.562429 5.051307 5.330993 19 C 5.812155 3.584105 2.341495 4.868411 5.123600 20 C 5.119559 4.061592 1.350569 3.804921 4.062281 21 C 2.868917 4.864737 3.252297 2.400296 3.206103 22 C 1.742603 5.003363 4.667249 2.913137 3.869775 23 C 1.714631 5.986734 7.055800 4.523121 5.441058 24 C 2.542987 6.107582 6.634233 4.952254 5.916327 25 C 3.989636 7.098008 7.672100 6.408796 7.374690 26 C 4.706477 8.060551 9.018464 7.374278 8.331494 27 C 6.081683 9.112436 10.053072 8.708662 9.671043 28 C 6.767405 9.314181 9.923380 9.180166 10.146018 29 C 6.299619 8.505574 8.723567 8.433632 9.385953 30 C 4.982917 7.369381 7.515843 7.048553 7.999970 31 C 8.198467 10.559723 11.175926 10.608400 11.573836 32 H 7.360606 6.779794 5.439329 4.591877 3.648236 33 H 7.421572 7.285913 2.759452 4.939698 4.600832 34 H 3.022069 2.592190 4.483358 2.429865 2.781086 35 H 6.231341 2.672178 4.491617 6.023299 6.351351 36 H 3.734837 5.608794 3.039381 3.327279 4.057637 37 H 2.446451 6.583784 8.092459 5.294196 6.157734 38 H 4.433838 8.163554 9.370948 7.229287 8.159262 39 H 6.779070 9.924363 11.073634 9.500587 10.453146 40 H 7.123299 8.915034 8.851146 9.049924 9.981608 41 H 4.918783 6.874098 6.579011 6.601324 7.521254 42 H 5.275747 6.505564 2.260651 3.352521 3.523880 43 H 4.702988 6.973788 3.833533 2.599849 2.704552 6 7 8 9 10 6 N 0.000000 7 N 2.252311 0.000000 8 N 2.186807 1.354668 0.000000 9 N 8.184106 6.621720 6.151239 0.000000 10 N 15.681136 14.238670 13.681873 7.618393 0.000000 11 C 1.354677 1.321081 2.090537 7.813718 15.413230 12 C 1.322467 2.200077 1.340690 7.195939 14.604152 13 C 3.609880 2.432702 1.452894 4.911384 12.369156 14 C 4.481145 2.871820 2.438676 3.779776 11.382600 15 C 4.926721 3.738709 3.287644 3.586607 10.941842 16 C 5.550101 4.224197 4.206883 3.991234 11.060300 17 C 6.150455 5.186676 5.149467 4.761797 11.237142 18 C 6.428452 5.862132 5.524157 5.009299 11.058977 19 C 5.680430 5.366174 4.757036 4.977189 11.295713 20 C 4.769356 4.270365 3.539574 4.481103 11.391492 21 C 5.780534 4.333617 3.761855 2.408443 9.953794 22 C 7.085785 5.394742 5.047687 1.301467 8.877383 23 C 9.194190 7.255914 7.183797 2.306864 7.768657 24 C 9.301891 7.567629 7.257866 1.376944 6.866000 25 C 10.628920 8.981063 8.587016 2.459193 5.390257 26 C 11.807164 10.040018 9.744831 3.736941 4.831835 27 C 13.040869 11.342272 10.981980 4.876443 3.509251 28 C 13.214929 11.691961 11.193976 5.074488 2.595238 29 C 12.181806 10.805303 10.209619 4.228921 3.510463 30 C 10.855475 9.431916 8.869729 2.845392 4.833229 31 C 14.573413 13.098177 12.564636 6.476475 1.159791 32 H 2.150476 2.100291 3.131221 8.565061 16.163998 33 H 2.150119 3.228136 2.129111 7.343431 14.526594 34 H 5.853180 4.201937 4.460173 4.101995 11.176949 35 H 7.467724 6.944343 6.606672 5.430383 10.758755 36 H 6.030855 4.880478 4.037369 2.570305 9.725827 37 H 10.054605 8.034036 8.076839 3.349662 7.731532 38 H 11.850381 9.953025 9.787398 4.090928 5.633239 39 H 13.950843 12.179312 11.880607 5.838993 3.490920 40 H 12.497827 11.280314 10.589009 4.861910 3.493138 41 H 10.078881 8.807520 8.150690 2.478413 5.649738 42 H 3.933202 3.307506 2.068397 4.962403 12.159589 43 H 4.154972 2.793126 2.085036 5.130910 12.479446 11 12 13 14 15 11 C 0.000000 12 C 2.092157 0.000000 13 C 3.480992 2.537417 0.000000 14 C 4.057256 3.614921 1.517758 0.000000 15 C 4.662032 4.124699 2.691160 1.570681 0.000000 16 C 5.049713 5.043654 3.894450 2.590592 1.479808 17 C 5.782872 5.747677 4.992588 3.828014 2.451823 18 C 6.360018 5.892223 5.311071 4.373047 2.813283 19 C 5.837615 4.978871 4.516243 3.893485 2.433466 20 C 4.888976 3.912952 3.184984 2.686306 1.470031 21 C 5.479270 4.794444 2.598790 1.469544 1.584041 22 C 6.612157 6.178160 3.885782 2.621240 2.680526 23 C 8.507216 8.408626 6.088443 4.794678 4.887635 24 C 8.798052 8.382200 6.045990 4.836342 4.719512 25 C 10.197211 9.653536 7.328653 6.190764 5.947826 26 C 11.284954 10.870366 8.493537 7.334539 7.187505 27 C 12.576111 12.063393 9.702498 8.585475 8.354958 28 C 12.883689 12.173574 9.895980 8.853019 8.476623 29 C 11.951608 11.107651 8.922996 7.939295 7.462594 30 C 10.587673 9.804375 7.595647 6.570102 6.132400 31 C 14.279843 13.510315 11.257075 10.248054 9.831832 32 H 1.080203 3.136216 4.463175 4.873810 5.430830 33 H 3.150208 1.079563 2.876742 4.063649 4.431583 34 H 5.116965 5.456702 4.160557 2.759514 2.219742 35 H 7.420911 6.942999 6.348357 5.372670 3.805409 36 H 5.952780 4.892967 2.757002 2.178427 2.211831 37 H 9.280725 9.332501 7.031584 5.735936 5.864780 38 H 11.217751 10.982132 8.579942 7.388733 7.383727 39 H 13.428850 12.998984 10.608301 9.477517 9.304173 40 H 12.375962 11.388691 9.316634 8.419490 7.843533 41 H 9.910710 8.999268 6.899758 5.948132 5.403720 42 H 4.145440 2.666267 1.086398 2.176399 2.905377 43 H 3.904062 3.175184 1.093001 2.120648 3.560887 16 17 18 19 20 16 C 0.000000 17 C 1.346399 0.000000 18 C 2.412866 1.449183 0.000000 19 C 2.772654 2.381075 1.350117 0.000000 20 C 2.440518 2.730527 2.350615 1.335754 0.000000 21 C 2.639622 3.732612 4.054887 3.638286 2.644951 22 C 3.100796 4.135030 4.640627 4.577990 3.861023 23 C 4.748707 5.590547 6.309172 6.614999 6.126476 24 C 4.819388 5.536493 5.946571 6.131915 5.729611 25 C 6.056237 6.587437 6.803116 7.013413 6.773089 26 C 7.171213 7.702825 8.028421 8.334825 8.100378 27 C 8.360138 8.779941 8.969996 9.279134 9.146552 28 C 8.592662 8.894462 8.856578 9.087323 9.061535 29 C 7.696518 7.957793 7.771031 7.899497 7.904180 30 C 6.388134 6.754313 6.668178 6.772980 6.672995 31 C 9.949468 10.175026 10.051516 10.286408 10.334560 32 H 5.578510 6.238025 6.942811 6.575170 5.731850 33 H 5.522837 6.137567 6.035488 4.945727 3.930638 34 H 1.082034 2.111733 3.398041 3.854522 3.429476 35 H 3.307181 2.186105 1.088457 2.159849 3.326935 36 H 3.478969 4.385715 4.370514 3.695254 2.711684 37 H 5.577229 6.363948 7.170118 7.581728 7.136654 38 H 7.269927 7.892100 8.398995 8.758010 8.443322 39 H 9.244535 9.674273 9.935554 10.295077 10.154419 40 H 8.157018 8.315367 7.941933 7.995240 8.094748 41 H 5.797112 6.124365 5.883626 5.863586 5.783252 42 H 4.304751 5.247013 5.269376 4.266089 2.962122 43 H 4.680919 5.880300 6.294736 5.549958 4.219308 21 22 23 24 25 21 C 0.000000 22 C 1.477154 0.000000 23 C 3.889246 2.423874 0.000000 24 C 3.612191 2.217250 1.367359 0.000000 25 C 4.863771 3.588605 2.539929 1.475897 0.000000 26 C 6.093498 4.721500 3.029760 2.508580 1.400429 27 C 7.278758 5.973954 4.411036 3.779783 2.421913 28 C 7.450193 6.309385 5.210517 4.270783 2.795020 29 C 6.490100 5.520763 4.950567 3.765075 2.421810 30 C 5.130571 4.135887 3.768299 2.485931 1.399889 31 C 8.828369 7.727490 6.621907 5.706215 4.230466 32 H 6.304976 7.325804 9.050346 9.461556 10.889501 33 H 5.010983 6.462668 8.797741 8.609912 9.786128 34 H 2.962559 3.079886 4.316030 4.690130 6.019472 35 H 4.885563 5.277305 6.696199 6.245378 6.910385 36 H 1.085143 2.128392 4.478821 3.909789 4.946458 37 H 4.932024 3.482960 1.080076 2.210874 2.943504 38 H 6.288635 4.841015 2.738710 2.738052 2.162304 39 H 8.220192 6.865897 5.072836 4.653786 3.404691 40 H 6.950836 6.156491 5.889947 4.632648 3.404650 41 H 4.480492 3.741656 4.033838 2.677736 2.146991 42 H 2.758368 4.154020 6.488011 6.216882 7.367294 43 H 3.076810 4.111412 6.090094 6.144422 7.430026 26 27 28 29 30 26 C 0.000000 27 C 1.385499 0.000000 28 C 2.408199 1.399635 0.000000 29 C 2.787589 2.425000 1.399015 0.000000 30 C 2.412719 2.787793 2.408279 1.386057 0.000000 31 C 3.720289 2.454083 1.435446 2.454699 3.721193 32 H 11.919404 13.236850 13.612948 12.730808 11.357088 33 H 11.056840 12.181268 12.176325 11.041210 9.793341 34 H 6.990206 8.252132 8.658388 7.906228 6.579151 35 H 8.089184 8.909379 8.703490 7.627737 6.657643 36 H 6.250217 7.318805 7.318972 6.247431 4.960205 37 H 2.923918 4.254137 5.283865 5.303702 4.304033 38 H 1.084356 2.131403 3.384877 3.871783 3.401476 39 H 2.147077 1.083965 2.156788 3.406798 3.871741 40 H 3.871655 3.406926 2.156191 1.084074 2.147689 41 H 3.391951 3.871096 3.392890 2.145206 1.083341 42 H 8.609920 9.730030 9.774249 8.704887 7.438326 43 H 8.498984 9.723594 10.003637 9.119380 7.804350 31 32 33 34 35 31 C 0.000000 32 H 15.022049 0.000000 33 H 13.465087 4.165620 0.000000 34 H 10.046578 5.512329 6.079451 0.000000 35 H 9.808597 7.970358 7.032331 4.190594 0.000000 36 H 8.636685 6.876035 4.876316 3.972005 5.134115 37 H 6.623876 9.745226 9.775794 5.018201 7.497458 38 H 4.583470 11.782917 11.262609 6.929027 8.530654 39 H 2.674934 14.052408 13.153506 9.056117 9.862372 40 H 2.676020 13.196839 11.228005 8.489747 7.721734 41 H 4.597153 10.724802 8.921473 6.142222 5.904374 42 H 11.081882 5.194617 2.573164 4.781403 6.252557 43 H 11.366407 4.810914 3.530137 4.758663 7.315558 36 37 38 39 40 36 H 0.000000 37 H 5.551283 0.000000 38 H 6.588946 2.281079 0.000000 39 H 8.308914 4.708388 2.454778 0.000000 40 H 6.577790 6.321355 4.955820 4.301700 0.000000 41 H 4.180424 4.774906 4.295211 4.955047 2.476678 42 H 2.493514 7.494845 8.824132 10.685852 8.982481 43 H 3.218096 6.969061 8.504719 10.575891 9.575040 41 42 43 41 H 0.000000 42 H 6.643275 0.000000 43 H 7.204089 1.776960 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3249934 0.0642615 0.0618947 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.0095593191 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2862.9754382168 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ 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-94797.chk" B after Tr= 0.000023 -0.000005 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= 36561243. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2487. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3231 1120. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2487. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3339 361. Error on total polarization charges = 0.00838 SCF Done: E(RwB97XD) = -1754.31092692 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 0.000001564 -0.000000190 0.000000069 2 9 -0.000000193 -0.000002400 -0.000000191 3 9 -0.000001163 0.000001057 -0.000000133 4 8 0.000001402 0.000000529 0.000000148 5 1 0.000001632 0.000000630 0.000000193 6 7 0.000000399 0.000001774 0.000000361 7 7 0.000001105 0.000001125 0.000000151 8 7 0.000000721 0.000001718 0.000000222 9 7 0.000000087 0.000000060 0.000000019 10 7 -0.000001595 -0.000001375 -0.000000124 11 6 0.000001209 0.000001420 0.000000055 12 6 -0.000000160 0.000002365 -0.000000226 13 6 0.000000448 0.000001816 0.000000185 14 6 0.000000663 0.000001159 0.000000227 15 6 -0.000000445 -0.000000219 -0.000000108 16 6 0.000000265 -0.000000916 -0.000000017 17 6 -0.000000478 -0.000001628 -0.000000112 18 6 -0.000001582 -0.000001250 -0.000000193 19 6 -0.000001880 -0.000000393 -0.000000186 20 6 -0.000001149 0.000000004 0.000000171 21 6 0.000000012 0.000000641 -0.000000087 22 6 0.000000516 0.000000172 -0.000000023 23 6 0.000001183 -0.000000805 0.000000110 24 6 0.000000595 -0.000000458 0.000000024 25 6 -0.000000016 -0.000000786 -0.000000035 26 6 0.000000534 -0.000001079 0.000000080 27 6 0.000000074 -0.000001368 -0.000000121 28 6 -0.000000792 -0.000000898 -0.000000034 29 6 -0.000001235 -0.000000660 -0.000000252 30 6 -0.000000930 -0.000000275 -0.000000042 31 6 -0.000001270 -0.000001335 -0.000000361 32 1 0.000001654 0.000001062 0.000000291 33 1 -0.000000674 0.000002352 0.000000112 34 1 0.000000902 -0.000000920 0.000000008 35 1 -0.000001914 -0.000002018 -0.000000296 36 1 -0.000000515 0.000001028 -0.000000009 37 1 0.000001926 -0.000001005 0.000000113 38 1 0.000001317 -0.000000990 0.000000030 39 1 0.000000546 -0.000001409 -0.000000067 40 1 -0.000002037 -0.000000653 -0.000000194 41 1 -0.000001286 -0.000000304 -0.000000059 42 1 -0.000000281 0.000002081 0.000000110 43 1 0.000000841 0.000002340 0.000000194 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002400 RMS 0.000000967 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000265 RMS 0.000000086 Search for a local minimum. Step number 49 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 49 DE= 5.05D-11 DEPred=-2.63D-11 R=-1.92D+00 Trust test=-1.92D+00 RLast= 1.16D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 -1 -1 0 -1 ITU= -1 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 ITU= 1 1 1 1 1 1 -1 1 0 Eigenvalues --- 0.00185 0.00201 0.00338 0.00929 0.01149 Eigenvalues --- 0.01233 0.01537 0.01593 0.01655 0.01811 Eigenvalues --- 0.01857 0.01911 0.01969 0.02049 0.02101 Eigenvalues --- 0.02119 0.02152 0.02159 0.02165 0.02195 Eigenvalues --- 0.02212 0.02219 0.02237 0.02251 0.02384 Eigenvalues --- 0.02446 0.02507 0.02528 0.02594 0.02748 Eigenvalues --- 0.03151 0.03379 0.04894 0.05236 0.05286 Eigenvalues --- 0.05691 0.05873 0.06556 0.06842 0.07080 Eigenvalues --- 0.07975 0.08222 0.09219 0.10121 0.12090 Eigenvalues --- 0.12990 0.15166 0.15849 0.15886 0.15959 Eigenvalues --- 0.15984 0.16000 0.16006 0.16012 0.16106 Eigenvalues --- 0.16591 0.17722 0.18835 0.20446 0.20764 Eigenvalues --- 0.22004 0.22593 0.22841 0.22954 0.23786 Eigenvalues --- 0.23950 0.24185 0.24607 0.24663 0.24981 Eigenvalues --- 0.25008 0.25221 0.25434 0.25978 0.28199 Eigenvalues --- 0.29133 0.29996 0.30539 0.30963 0.32431 Eigenvalues --- 0.33229 0.33820 0.34375 0.34799 0.34990 Eigenvalues --- 0.35135 0.35152 0.35266 0.35370 0.35400 Eigenvalues --- 0.35430 0.35464 0.35613 0.35712 0.35780 Eigenvalues --- 0.35984 0.36078 0.36563 0.40232 0.41670 Eigenvalues --- 0.42061 0.42544 0.44072 0.45815 0.46531 Eigenvalues --- 0.46637 0.47832 0.48199 0.48996 0.50202 Eigenvalues --- 0.50620 0.51204 0.51704 0.52332 0.53620 Eigenvalues --- 0.54895 0.56422 0.56993 0.58281 0.60495 Eigenvalues --- 0.64409 0.68153 1.28351 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 49 48 47 46 45 44 43 42 41 40 RFO step: Lambda=-1.51088569D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.38447 0.61553 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002838 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29304 -0.00000 -0.00000 0.00000 -0.00000 3.29304 R2 3.24018 0.00000 0.00000 -0.00000 0.00000 3.24018 R3 2.53678 0.00000 -0.00000 -0.00000 -0.00000 2.53678 R4 2.55221 0.00000 0.00000 0.00000 0.00000 2.55221 R5 1.84800 -0.00000 -0.00000 -0.00000 -0.00000 1.84800 R6 2.60080 0.00000 0.00000 -0.00000 0.00000 2.60080 R7 2.55997 -0.00000 -0.00000 0.00000 0.00000 2.55997 R8 2.49910 -0.00000 -0.00000 0.00000 -0.00000 2.49910 R9 2.55995 0.00000 0.00000 -0.00000 0.00000 2.55995 R10 2.49648 0.00000 0.00000 -0.00000 -0.00000 2.49648 R11 2.53354 0.00000 0.00000 -0.00000 0.00000 2.53354 R12 2.74557 0.00000 0.00000 -0.00000 -0.00000 2.74557 R13 2.45942 0.00000 0.00000 0.00000 0.00000 2.45942 R14 2.60205 0.00000 0.00000 0.00000 0.00000 2.60205 R15 2.19169 0.00000 0.00000 0.00000 0.00000 2.19169 R16 2.04129 -0.00000 -0.00000 -0.00000 -0.00000 2.04129 R17 2.04008 -0.00000 -0.00000 -0.00000 -0.00000 2.04008 R18 2.86815 0.00000 0.00000 0.00000 0.00000 2.86815 R19 2.05300 -0.00000 -0.00000 -0.00000 -0.00000 2.05300 R20 2.06547 -0.00000 -0.00000 -0.00000 -0.00000 2.06547 R21 2.96816 -0.00000 -0.00000 -0.00000 -0.00000 2.96816 R22 2.77703 -0.00000 -0.00000 -0.00000 -0.00000 2.77703 R23 2.79643 -0.00000 -0.00000 -0.00000 -0.00000 2.79643 R24 2.77796 -0.00000 -0.00000 -0.00000 -0.00000 2.77796 R25 2.99340 -0.00000 0.00000 0.00000 0.00000 2.99340 R26 2.54433 0.00000 0.00000 0.00000 0.00000 2.54433 R27 2.04475 -0.00000 -0.00000 0.00000 -0.00000 2.04475 R28 2.73856 0.00000 0.00000 -0.00000 0.00000 2.73856 R29 2.55135 0.00000 0.00000 0.00000 0.00000 2.55135 R30 2.05689 -0.00000 -0.00000 -0.00000 -0.00000 2.05689 R31 2.52421 0.00000 0.00000 0.00000 0.00000 2.52421 R32 2.79142 -0.00000 -0.00000 0.00000 -0.00000 2.79142 R33 2.05062 -0.00000 -0.00000 -0.00000 -0.00000 2.05062 R34 2.58393 0.00000 0.00000 0.00000 0.00000 2.58393 R35 2.04105 -0.00000 -0.00000 -0.00000 -0.00000 2.04105 R36 2.78904 0.00000 0.00000 -0.00000 0.00000 2.78904 R37 2.64643 0.00000 0.00000 0.00000 0.00000 2.64643 R38 2.64541 0.00000 0.00000 0.00000 0.00000 2.64541 R39 2.61821 -0.00000 -0.00000 -0.00000 -0.00000 2.61821 R40 2.04914 -0.00000 -0.00000 -0.00000 -0.00000 2.04914 R41 2.64493 0.00000 0.00000 0.00000 0.00000 2.64493 R42 2.04840 -0.00000 -0.00000 -0.00000 -0.00000 2.04840 R43 2.64376 0.00000 0.00000 0.00000 0.00000 2.64376 R44 2.71260 -0.00000 -0.00000 -0.00000 -0.00000 2.71260 R45 2.61927 -0.00000 -0.00000 -0.00000 -0.00000 2.61927 R46 2.04860 -0.00000 -0.00000 -0.00000 -0.00000 2.04860 R47 2.04722 -0.00000 -0.00000 -0.00000 -0.00000 2.04722 A1 1.55382 0.00000 0.00000 0.00000 0.00000 1.55382 A2 1.86579 0.00000 0.00000 -0.00000 0.00000 1.86579 A3 1.79398 0.00000 0.00000 -0.00000 0.00000 1.79398 A4 1.79334 -0.00000 -0.00000 0.00000 -0.00000 1.79334 A5 1.90975 -0.00000 -0.00000 0.00000 -0.00000 1.90975 A6 2.09552 -0.00000 -0.00000 -0.00000 -0.00000 2.09552 A7 2.27767 0.00000 0.00000 0.00000 0.00000 2.27767 A8 1.94989 0.00000 0.00000 -0.00000 0.00000 1.94989 A9 2.00092 0.00000 0.00000 -0.00000 0.00000 2.00092 A10 2.15845 0.00000 0.00000 0.00000 0.00000 2.15845 A11 2.12382 -0.00000 -0.00000 -0.00000 -0.00000 2.12382 A12 1.92676 -0.00000 -0.00000 -0.00000 -0.00000 1.92676 A13 2.21229 0.00000 0.00000 0.00000 0.00000 2.21229 A14 2.14413 -0.00000 -0.00000 -0.00000 -0.00000 2.14413 A15 1.92572 0.00000 -0.00000 -0.00000 -0.00000 1.92572 A16 1.88882 -0.00000 0.00000 0.00000 0.00000 1.88882 A17 1.90501 -0.00000 -0.00000 0.00000 -0.00000 1.90501 A18 1.96050 -0.00000 0.00000 -0.00000 0.00000 1.96050 A19 1.87661 -0.00000 -0.00000 -0.00000 -0.00000 1.87661 A20 1.90664 0.00000 0.00000 -0.00000 -0.00000 1.90664 A21 1.97503 0.00000 -0.00000 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0.00000 -0.00000 -0.00000 2.11876 A59 2.08765 -0.00000 -0.00000 0.00000 -0.00000 2.08765 A60 2.07678 0.00000 -0.00000 0.00000 0.00000 2.07678 A61 2.10771 -0.00000 0.00000 -0.00000 0.00000 2.10771 A62 2.10200 0.00000 0.00000 -0.00000 0.00000 2.10200 A63 2.07341 0.00000 -0.00000 0.00000 -0.00000 2.07341 A64 2.08894 -0.00000 -0.00000 -0.00000 -0.00000 2.08894 A65 2.09960 0.00000 -0.00000 0.00000 -0.00000 2.09960 A66 2.09463 0.00000 0.00000 0.00000 0.00000 2.09463 A67 2.09625 0.00000 -0.00000 0.00000 0.00000 2.09625 A68 2.09265 -0.00000 0.00000 -0.00000 -0.00000 2.09265 A69 2.09428 -0.00000 0.00000 -0.00000 -0.00000 2.09428 A70 2.08913 -0.00000 0.00000 -0.00000 -0.00000 2.08913 A71 2.09442 0.00000 0.00000 0.00000 0.00000 2.09442 A72 2.09963 0.00000 -0.00000 0.00000 -0.00000 2.09963 A73 2.10754 -0.00000 0.00000 -0.00000 -0.00000 2.10754 A74 2.07912 0.00000 0.00000 0.00000 0.00000 2.07912 A75 2.09653 -0.00000 -0.00000 -0.00000 -0.00000 2.09653 A76 3.14130 0.00000 0.00000 0.00000 0.00000 3.14130 A77 3.14161 0.00000 0.00000 -0.00000 0.00000 3.14161 D1 0.00755 0.00000 0.00000 0.00000 0.00000 0.00755 D2 3.13403 0.00000 0.00000 0.00000 0.00000 3.13403 D3 -0.00856 -0.00000 -0.00000 0.00000 -0.00000 -0.00857 D4 3.12222 0.00000 0.00000 -0.00000 0.00000 3.12222 D5 -0.84982 -0.00000 0.00000 0.00000 0.00000 -0.84981 D6 1.68634 0.00000 0.00000 -0.00000 0.00000 1.68635 D7 2.90928 0.00000 0.00000 -0.00000 0.00000 2.90929 D8 -0.00811 -0.00000 -0.00000 -0.00000 -0.00000 -0.00811 D9 3.13417 0.00000 -0.00000 -0.00000 -0.00000 3.13417 D10 0.00724 0.00000 0.00000 0.00000 0.00000 0.00724 D11 -3.13090 -0.00000 -0.00000 -0.00000 -0.00000 -3.13090 D12 -0.00063 0.00000 0.00000 0.00000 0.00000 -0.00063 D13 3.11945 0.00000 -0.00000 -0.00000 -0.00000 3.11945 D14 0.00553 -0.00000 -0.00000 -0.00000 -0.00000 0.00553 D15 -3.13674 -0.00000 -0.00000 -0.00000 -0.00000 -3.13674 D16 -0.00442 -0.00000 -0.00000 -0.00000 -0.00000 -0.00442 D17 3.13389 0.00000 0.00000 0.00000 0.00000 3.13389 D18 -3.12153 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0.00000 0.00000 0.00000 0.00000 3.08812 D55 -2.51433 0.00000 -0.00000 0.00000 0.00000 -2.51433 D56 0.51490 -0.00000 0.00000 0.00000 0.00000 0.51490 D57 1.21944 -0.00000 -0.00000 0.00000 0.00000 1.21945 D58 -2.03451 -0.00000 -0.00000 0.00000 0.00000 -2.03451 D59 -0.22433 -0.00000 -0.00000 0.00000 -0.00000 -0.22433 D60 -2.56577 -0.00000 -0.00000 0.00000 -0.00000 -2.56577 D61 2.28271 -0.00000 -0.00000 -0.00000 -0.00000 2.28271 D62 -0.05873 -0.00000 -0.00000 -0.00000 -0.00000 -0.05874 D63 3.13203 -0.00000 -0.00000 0.00000 -0.00000 3.13203 D64 -0.20394 -0.00000 -0.00000 0.00000 -0.00000 -0.20394 D65 -0.02665 -0.00000 0.00000 -0.00000 0.00000 -0.02665 D66 2.92057 0.00000 0.00000 -0.00000 0.00000 2.92057 D67 -2.83769 0.00000 0.00000 -0.00000 0.00000 -2.83769 D68 0.48449 0.00000 0.00000 -0.00000 -0.00000 0.48449 D69 0.49456 -0.00000 -0.00000 -0.00000 -0.00000 0.49456 D70 -2.46644 -0.00000 0.00000 -0.00000 -0.00000 -2.46645 D71 -0.25982 0.00000 0.00000 0.00000 0.00000 -0.25981 D72 2.68904 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0.02182 -0.00000 -0.00000 0.00000 -0.00000 0.02182 D91 0.00885 0.00000 -0.00000 0.00000 -0.00000 0.00885 D92 -3.12023 -0.00000 -0.00000 -0.00000 -0.00000 -3.12023 D93 3.13425 0.00000 0.00000 -0.00000 0.00000 3.13425 D94 -0.00632 0.00000 0.00000 -0.00000 0.00000 -0.00632 D95 -0.00689 0.00000 0.00000 -0.00000 0.00000 -0.00689 D96 3.13573 -0.00000 -0.00000 0.00000 -0.00000 3.13573 D97 -0.00477 -0.00000 -0.00000 -0.00000 -0.00000 -0.00478 D98 -3.14010 -0.00000 0.00000 -0.00000 -0.00000 -3.14010 D99 3.12451 -0.00000 0.00000 0.00000 0.00000 3.12451 D100 -0.01082 0.00000 0.00000 0.00000 0.00000 -0.01082 D101 -0.00135 0.00000 0.00000 -0.00000 0.00000 -0.00135 D102 -3.13954 0.00000 0.00000 -0.00000 0.00000 -3.13954 D103 3.13399 -0.00000 0.00000 0.00000 0.00000 3.13399 D104 -0.00420 0.00000 0.00000 -0.00000 0.00000 -0.00420 D105 0.00328 0.00000 -0.00000 0.00000 0.00000 0.00328 D106 -3.14003 0.00000 0.00000 -0.00000 0.00000 -3.14003 D107 3.14146 -0.00000 -0.00000 0.00000 -0.00000 3.14146 D108 -0.00185 0.00000 0.00000 0.00000 0.00000 -0.00185 D109 0.00090 -0.00000 -0.00000 -0.00000 -0.00000 0.00090 D110 3.14146 0.00000 0.00000 -0.00000 0.00000 3.14146 D111 -3.13897 -0.00000 -0.00000 0.00000 -0.00000 -3.13897 D112 0.00159 0.00000 -0.00000 0.00000 -0.00000 0.00159 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 0.000028 0.000004 NO Predicted change in Energy=-4.133748D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.698671 5.255598 7.297044 2 9 0 -1.098345 8.020902 3.889282 3 9 0 3.916413 9.708270 4.006346 4 8 0 3.114782 5.639110 4.848437 5 1 0 3.293411 5.419490 3.912391 6 7 0 5.245548 7.458531 0.932340 7 7 0 4.379145 6.034005 2.446598 8 7 0 4.970313 7.082077 3.068845 9 7 0 2.057557 7.509876 8.469822 10 7 0 -0.507759 9.397709 15.390453 11 6 0 4.568102 6.309411 1.168435 12 6 0 5.475825 7.918184 2.150786 13 6 0 4.955348 7.170346 4.518978 14 6 0 3.553394 6.928323 5.047692 15 6 0 2.441491 8.032683 4.942344 16 6 0 1.081362 7.560705 4.600121 17 6 0 0.136009 8.437704 4.212858 18 6 0 0.376397 9.857420 4.376408 19 6 0 1.664980 10.258645 4.339119 20 6 0 2.680476 9.398548 4.454196 21 6 0 3.101099 7.551019 6.299586 22 6 0 2.320483 6.882250 7.360420 23 6 0 1.044247 5.475799 8.866502 24 6 0 1.333888 6.725477 9.339877 25 6 0 0.939467 7.282815 10.648342 26 6 0 0.403410 6.470790 11.655545 27 6 0 0.027344 7.009765 12.875254 28 6 0 0.189723 8.380493 13.107024 29 6 0 0.730828 9.201254 12.111634 30 6 0 1.101351 8.651355 10.894475 31 6 0 -0.196012 8.943294 14.369945 32 1 0 4.204376 5.657441 0.387745 33 1 0 5.989665 8.831463 2.410297 34 1 0 0.851255 6.506426 4.679771 35 1 0 -0.454210 10.488484 4.687196 36 1 0 3.741245 8.326368 6.707729 37 1 0 0.481671 4.685456 9.341298 38 1 0 0.286199 5.404474 11.497243 39 1 0 -0.385504 6.374020 13.650085 40 1 0 0.857187 10.262468 12.293498 41 1 0 1.520933 9.280580 10.118810 42 1 0 5.341397 8.145026 4.803983 43 1 0 5.601836 6.391941 4.932246 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.204137 0.000000 3 F 5.964341 5.292325 0.000000 4 O 2.854493 4.933898 4.231996 0.000000 5 H 3.745121 5.104449 4.334812 0.977917 0.000000 6 N 7.612012 7.021734 4.034531 4.815212 4.104782 7 N 5.596221 6.002666 4.018352 2.742879 1.924837 8 N 5.649544 6.195412 2.981024 2.948236 2.507543 9 N 2.566316 5.585894 5.311393 4.210929 5.164032 10 N 9.355677 11.598333 12.217514 11.763672 12.728748 11 C 6.848650 6.514663 4.475565 4.012961 3.153743 12 C 6.916664 6.800928 3.013184 4.248061 3.756283 13 C 4.689335 6.145499 2.789845 2.416797 2.489072 14 C 3.361189 4.916738 2.990701 1.376282 1.906063 15 C 3.715992 3.693171 2.420554 2.488238 2.935192 16 C 3.601109 2.338417 3.605845 2.808734 3.154511 17 C 4.698927 1.342407 3.993549 4.136324 4.378251 18 C 5.608502 2.405193 3.562429 5.051307 5.330995 19 C 5.812137 3.584105 2.341495 4.868412 5.123603 20 C 5.119548 4.061591 1.350569 3.804921 4.062284 21 C 2.868917 4.864739 3.252295 2.400295 3.206103 22 C 1.742603 5.003370 4.667247 2.913137 3.869775 23 C 1.714631 5.986733 7.055797 4.523123 5.441059 24 C 2.542986 6.107608 6.634233 4.952254 5.916328 25 C 3.989636 7.098052 7.672102 6.408796 7.374691 26 C 4.706477 8.060580 9.018465 7.374277 8.331493 27 C 6.081682 9.112478 10.053075 8.708660 9.671043 28 C 6.767405 9.314247 9.923385 9.180165 10.146019 29 C 6.299619 8.505655 8.723572 8.433632 9.385955 30 C 4.982918 7.369454 7.515848 7.048553 7.999973 31 C 8.198467 10.559797 11.175931 10.608399 11.573837 32 H 7.360601 6.779791 5.439339 4.591875 3.648234 33 H 7.421573 7.285897 2.759445 4.939695 4.600830 34 H 3.022053 2.592190 4.483358 2.429864 2.781084 35 H 6.231316 2.672178 4.491618 6.023298 6.351353 36 H 3.734841 5.608795 3.039377 3.327278 4.057637 37 H 2.446451 6.583777 8.092455 5.294198 6.157736 38 H 4.433837 8.163561 9.370947 7.229285 8.159260 39 H 6.779070 9.924396 11.073636 9.500585 10.453144 40 H 7.123300 8.915132 8.851152 9.049923 9.981612 41 H 4.918784 6.874185 6.579017 6.601325 7.521258 42 H 5.275756 6.505564 2.260650 3.352521 3.523880 43 H 4.703004 6.973787 3.833534 2.599849 2.704550 6 7 8 9 10 6 N 0.000000 7 N 2.252311 0.000000 8 N 2.186807 1.354668 0.000000 9 N 8.184104 6.621721 6.151237 0.000000 10 N 15.681135 14.238670 13.681866 7.618392 0.000000 11 C 1.354677 1.321081 2.090537 7.813719 15.413233 12 C 1.322467 2.200077 1.340690 7.195935 14.604146 13 C 3.609881 2.432702 1.452894 4.911379 12.369142 14 C 4.481142 2.871822 2.438676 3.779775 11.382598 15 C 4.926716 3.738712 3.287643 3.586618 10.941862 16 C 5.550091 4.224198 4.206880 3.991256 11.060342 17 C 6.150444 5.186679 5.149465 4.761822 11.237201 18 C 6.428445 5.862138 5.524158 5.009321 11.059036 19 C 5.680427 5.366182 4.757038 4.977203 11.295751 20 C 4.769354 4.270372 3.539576 4.481111 11.391513 21 C 5.780532 4.333618 3.761855 2.408443 9.953793 22 C 7.085783 5.394743 5.047687 1.301468 8.877383 23 C 9.194188 7.255916 7.183799 2.306865 7.768658 24 C 9.301889 7.567630 7.257865 1.376944 6.866000 25 C 10.628918 8.981064 8.587013 2.459193 5.390256 26 C 11.807162 10.040018 9.744830 3.736942 4.831835 27 C 13.040868 11.342272 10.981977 4.876444 3.509251 28 C 13.214928 11.691961 11.193971 5.074488 2.595237 29 C 12.181806 10.805304 10.209613 4.228920 3.510463 30 C 10.855475 9.431918 8.869723 2.845390 4.833229 31 C 14.573413 13.098177 12.564630 6.476475 1.159791 32 H 2.150476 2.100290 3.131220 8.565063 16.164006 33 H 2.150119 3.228136 2.129111 7.343426 14.526583 34 H 5.853166 4.201934 4.460168 4.102020 11.176993 35 H 7.467717 6.944348 6.606672 5.430408 10.758828 36 H 6.030854 4.880480 4.037369 2.570298 9.725816 37 H 10.054603 8.034038 8.076842 3.349663 7.731532 38 H 11.850379 9.953024 9.787399 4.090930 5.633239 39 H 13.950841 12.179311 11.880605 5.838994 3.490920 40 H 12.497828 11.280316 10.589001 4.861908 3.493138 41 H 10.078882 8.807523 8.150684 2.478410 5.649737 42 H 3.933203 3.307506 2.068397 4.962398 12.159572 43 H 4.154974 2.793123 2.085035 5.130899 12.479419 11 12 13 14 15 11 C 0.000000 12 C 2.092158 0.000000 13 C 3.480992 2.537418 0.000000 14 C 4.057255 3.614918 1.517758 0.000000 15 C 4.662031 4.124693 2.691160 1.570681 0.000000 16 C 5.049709 5.043643 3.894449 2.590593 1.479808 17 C 5.782870 5.747666 4.992587 3.828015 2.451823 18 C 6.360019 5.892214 5.311072 4.373047 2.813283 19 C 5.837620 4.978865 4.516244 3.893485 2.433466 20 C 4.888980 3.912947 3.184984 2.686306 1.470031 21 C 5.479270 4.794442 2.598791 1.469543 1.584042 22 C 6.612156 6.178157 3.885783 2.621240 2.680527 23 C 8.507215 8.408625 6.088446 4.794680 4.887634 24 C 8.798052 8.382197 6.045987 4.836342 4.719520 25 C 10.197212 9.653533 7.328646 6.190764 5.947839 26 C 11.284954 10.870363 8.493534 7.334539 7.187513 27 C 12.576111 12.063390 9.702492 8.585475 8.354969 28 C 12.883691 12.173569 9.895968 8.853017 8.476640 29 C 11.951612 11.107645 8.922981 7.939293 7.462616 30 C 10.587677 9.804369 7.595633 6.570100 6.132421 31 C 14.279846 13.510309 11.257061 10.248052 9.831851 32 H 1.080203 3.136216 4.463174 4.873810 5.430830 33 H 3.150208 1.079563 2.876743 4.063645 4.431575 34 H 5.116956 5.456690 4.160556 2.759514 2.219742 35 H 7.420912 6.942991 6.348358 5.372671 3.805409 36 H 5.952780 4.892966 2.757003 2.178427 2.211831 37 H 9.280724 9.332500 7.031589 5.735938 5.864777 38 H 11.217748 10.982132 8.579944 7.388733 7.383729 39 H 13.428849 12.998981 10.608297 9.477517 9.304182 40 H 12.375968 11.388683 9.316615 8.419487 7.843559 41 H 9.910716 8.999261 6.899740 5.948130 5.403746 42 H 4.145440 2.666268 1.086398 2.176399 2.905378 43 H 3.904061 3.175188 1.093001 2.120648 3.560887 16 17 18 19 20 16 C 0.000000 17 C 1.346399 0.000000 18 C 2.412866 1.449183 0.000000 19 C 2.772654 2.381075 1.350117 0.000000 20 C 2.440518 2.730526 2.350615 1.335755 0.000000 21 C 2.639624 3.732613 4.054886 3.638284 2.644949 22 C 3.100802 4.135034 4.640629 4.577989 3.861022 23 C 4.748707 5.590544 6.309166 6.614992 6.126472 24 C 4.819405 5.536512 5.946586 6.131923 5.729615 25 C 6.056264 6.587471 6.803146 7.013432 6.773100 26 C 7.171230 7.702847 8.028439 8.334836 8.100384 27 C 8.360162 8.779973 8.970026 9.279152 9.146562 28 C 8.592699 8.894513 8.856626 9.087354 9.061552 29 C 7.696564 7.957857 7.771094 7.899538 7.904202 30 C 6.388177 6.754372 6.668234 6.773016 6.673014 31 C 9.949508 10.175082 10.051571 10.286444 10.334579 32 H 5.578507 6.238025 6.942815 6.575178 5.731857 33 H 5.522825 6.137553 6.035475 4.945716 3.930629 34 H 1.082034 2.111733 3.398041 3.854522 3.429476 35 H 3.307181 2.186105 1.088457 2.159849 3.326935 36 H 3.478970 4.385716 4.370513 3.695252 2.711681 37 H 5.577225 6.363941 7.170107 7.581718 7.136648 38 H 7.269932 7.892104 8.398998 8.758011 8.443323 39 H 9.244553 9.674297 9.935575 10.295090 10.154426 40 H 8.157073 8.315444 7.942012 7.995292 8.094776 41 H 5.797165 6.124437 5.883697 5.863633 5.783278 42 H 4.304752 5.247013 5.269377 4.266090 2.962123 43 H 4.680919 5.880299 6.294737 5.549958 4.219308 21 22 23 24 25 21 C 0.000000 22 C 1.477153 0.000000 23 C 3.889246 2.423874 0.000000 24 C 3.612191 2.217250 1.367359 0.000000 25 C 4.863771 3.588605 2.539929 1.475897 0.000000 26 C 6.093498 4.721501 3.029759 2.508580 1.400429 27 C 7.278759 5.973955 4.411035 3.779783 2.421913 28 C 7.450192 6.309385 5.210517 4.270783 2.795020 29 C 6.490098 5.520763 4.950568 3.765075 2.421810 30 C 5.130569 4.135887 3.768301 2.485931 1.399889 31 C 8.828368 7.727490 6.621907 5.706215 4.230465 32 H 6.304975 7.325804 9.050344 9.461558 10.889505 33 H 5.010980 6.462665 8.797740 8.609908 9.786122 34 H 2.962562 3.079895 4.316035 4.690151 6.019502 35 H 4.885563 5.277307 6.696192 6.245395 6.910420 36 H 1.085143 2.128391 4.478822 3.909785 4.946452 37 H 4.932024 3.482960 1.080076 2.210874 2.943504 38 H 6.288637 4.841016 2.738708 2.738052 2.162304 39 H 8.220193 6.865898 5.072835 4.653786 3.404691 40 H 6.950834 6.156490 5.889948 4.632648 3.404650 41 H 4.480489 3.741655 4.033839 2.677736 2.146991 42 H 2.758370 4.154021 6.488014 6.216879 7.367287 43 H 3.076810 4.111412 6.090099 6.144415 7.430012 26 27 28 29 30 26 C 0.000000 27 C 1.385499 0.000000 28 C 2.408199 1.399635 0.000000 29 C 2.787589 2.425000 1.399016 0.000000 30 C 2.412719 2.787793 2.408279 1.386057 0.000000 31 C 3.720289 2.454083 1.435446 2.454699 3.721193 32 H 11.919404 13.236852 13.612954 12.730818 11.357097 33 H 11.056837 12.181263 12.176316 11.041198 9.793331 34 H 6.990226 8.252158 8.658427 7.906276 6.579196 35 H 8.089207 8.909414 8.703550 7.627815 6.657712 36 H 6.250216 7.318802 7.318963 6.247417 4.960191 37 H 2.923916 4.254136 5.283866 5.303704 4.304035 38 H 1.084356 2.131403 3.384877 3.871783 3.401476 39 H 2.147077 1.083965 2.156788 3.406799 3.871741 40 H 3.871656 3.406927 2.156191 1.084074 2.147689 41 H 3.391951 3.871096 3.392890 2.145205 1.083341 42 H 8.609918 9.730024 9.774236 8.704868 7.438309 43 H 8.498977 9.723581 10.003615 9.119351 7.804325 31 32 33 34 35 31 C 0.000000 32 H 15.022056 0.000000 33 H 13.465077 4.165620 0.000000 34 H 10.046620 5.512321 6.079438 0.000000 35 H 9.808666 7.970362 7.032319 4.190594 0.000000 36 H 8.636675 6.876035 4.876314 3.972008 5.134115 37 H 6.623876 9.745224 9.775794 5.018203 7.497444 38 H 4.583469 11.782913 11.262609 6.929034 8.530656 39 H 2.674934 14.052407 13.153503 9.056138 9.862399 40 H 2.676020 13.196852 11.227991 8.489802 7.721832 41 H 4.597153 10.724813 8.921460 6.142275 5.904461 42 H 11.081867 5.194617 2.573165 4.781402 6.252559 43 H 11.366381 4.810912 3.530142 4.758662 7.315558 36 37 38 39 40 36 H 0.000000 37 H 5.551284 0.000000 38 H 6.588949 2.281074 0.000000 39 H 8.308912 4.708385 2.454778 0.000000 40 H 6.577772 6.321358 4.955820 4.301701 0.000000 41 H 4.180404 4.774909 4.295211 4.955047 2.476678 42 H 2.493516 7.494850 8.824136 10.685849 8.982457 43 H 3.218097 6.969068 8.504720 10.575882 9.575004 41 42 43 41 H 0.000000 42 H 6.643253 0.000000 43 H 7.204057 1.776959 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3249925 0.0642613 0.0618947 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.0089907323 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2862.9748696438 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ 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-94797.chk" B after Tr= -0.000012 0.000002 -0.000002 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36561243. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2296. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 1983 735. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 2289. Iteration 1 A^-1*A deviation from orthogonality is 1.87D-15 for 1957 1833. Error on total polarization charges = 0.00838 SCF Done: E(RwB97XD) = -1754.31092692 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 0.000001702 -0.000000290 0.000000157 2 9 -0.000000110 -0.000002412 -0.000000117 3 9 -0.000001435 0.000001012 -0.000000047 4 8 0.000001435 0.000000483 0.000000151 5 1 0.000001613 0.000000656 0.000000173 6 7 0.000000331 0.000001793 0.000000209 7 7 0.000001165 0.000001297 0.000000183 8 7 0.000000577 0.000001717 0.000000162 9 7 -0.000000061 0.000000087 -0.000000056 10 7 -0.000001706 -0.000001333 -0.000000107 11 6 0.000001149 0.000001464 0.000000117 12 6 0.000000027 0.000002039 0.000000021 13 6 0.000000398 0.000001816 0.000000162 14 6 0.000000593 0.000000926 0.000000100 15 6 -0.000000155 0.000000111 0.000000018 16 6 0.000000105 -0.000000903 -0.000000089 17 6 -0.000000636 -0.000001601 -0.000000163 18 6 -0.000001409 -0.000001317 -0.000000192 19 6 -0.000001661 -0.000000629 -0.000000127 20 6 -0.000001177 0.000000387 -0.000000157 21 6 0.000000016 0.000000619 0.000000060 22 6 0.000000472 0.000000094 -0.000000009 23 6 0.000001391 -0.000000696 0.000000065 24 6 0.000000487 -0.000000509 0.000000018 25 6 0.000000072 -0.000000646 -0.000000044 26 6 0.000000596 -0.000001009 0.000000091 27 6 0.000000201 -0.000000933 0.000000015 28 6 -0.000000891 -0.000000979 0.000000052 29 6 -0.000001505 -0.000000831 -0.000000002 30 6 -0.000000946 -0.000000437 -0.000000076 31 6 -0.000001083 -0.000001473 -0.000000661 32 1 0.000001597 0.000001088 0.000000208 33 1 -0.000000645 0.000002398 0.000000098 34 1 0.000000845 -0.000001069 0.000000010 35 1 -0.000001957 -0.000001948 -0.000000229 36 1 -0.000000501 0.000001087 0.000000020 37 1 0.000001939 -0.000001042 0.000000104 38 1 0.000001404 -0.000001092 0.000000042 39 1 0.000000620 -0.000001417 -0.000000075 40 1 -0.000002147 -0.000000639 -0.000000255 41 1 -0.000001338 -0.000000269 -0.000000152 42 1 -0.000000293 0.000002114 0.000000110 43 1 0.000000921 0.000002285 0.000000209 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002412 RMS 0.000000970 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000427 RMS 0.000000100 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 50 DE= -1.50D-11 DEPred=-4.13D-11 R= 3.63D-01 Trust test= 3.63D-01 RLast= 7.27D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 -1 -1 0 ITU= -1 -1 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 ITU= 1 1 1 1 1 1 1 -1 1 0 Eigenvalues --- 0.00190 0.00258 0.00455 0.00951 0.01144 Eigenvalues --- 0.01218 0.01532 0.01586 0.01663 0.01812 Eigenvalues --- 0.01858 0.01887 0.01964 0.02055 0.02100 Eigenvalues --- 0.02115 0.02144 0.02156 0.02163 0.02195 Eigenvalues --- 0.02212 0.02219 0.02235 0.02256 0.02377 Eigenvalues --- 0.02449 0.02516 0.02545 0.02592 0.02847 Eigenvalues --- 0.03054 0.03378 0.04686 0.05159 0.05398 Eigenvalues --- 0.05604 0.05821 0.06477 0.06685 0.07070 Eigenvalues --- 0.07925 0.08213 0.09232 0.10034 0.12096 Eigenvalues --- 0.13098 0.15092 0.15849 0.15898 0.15958 Eigenvalues --- 0.15978 0.16000 0.16007 0.16016 0.16107 Eigenvalues --- 0.16544 0.17642 0.18841 0.20571 0.20758 Eigenvalues --- 0.22008 0.22487 0.22810 0.22935 0.23795 Eigenvalues --- 0.23953 0.24170 0.24565 0.24660 0.24999 Eigenvalues --- 0.25014 0.25210 0.25651 0.25978 0.28148 Eigenvalues --- 0.28982 0.29890 0.30391 0.30916 0.32401 Eigenvalues --- 0.33255 0.33786 0.34359 0.34753 0.34989 Eigenvalues --- 0.35130 0.35151 0.35272 0.35377 0.35404 Eigenvalues --- 0.35435 0.35475 0.35619 0.35731 0.35795 Eigenvalues --- 0.35985 0.36077 0.36628 0.40384 0.41609 Eigenvalues --- 0.42089 0.42544 0.43772 0.45813 0.46429 Eigenvalues --- 0.46616 0.47767 0.48131 0.48936 0.50190 Eigenvalues --- 0.50688 0.51181 0.51500 0.52320 0.53563 Eigenvalues --- 0.54832 0.56401 0.57020 0.58215 0.60509 Eigenvalues --- 0.64404 0.68101 1.28438 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 50 49 48 47 46 45 44 43 42 41 RFO step: Lambda=-2.48065802D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.44066 0.55934 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001641 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29304 -0.00000 0.00000 -0.00000 0.00000 3.29304 R2 3.24018 -0.00000 -0.00000 0.00000 0.00000 3.24018 R3 2.53678 -0.00000 0.00000 -0.00000 -0.00000 2.53678 R4 2.55221 -0.00000 -0.00000 -0.00000 -0.00000 2.55221 R5 1.84800 -0.00000 0.00000 -0.00000 0.00000 1.84800 R6 2.60080 0.00000 -0.00000 0.00000 0.00000 2.60080 R7 2.55997 -0.00000 -0.00000 -0.00000 -0.00000 2.55997 R8 2.49910 -0.00000 0.00000 -0.00000 -0.00000 2.49910 R9 2.55995 0.00000 -0.00000 0.00000 0.00000 2.55995 R10 2.49648 0.00000 0.00000 0.00000 0.00000 2.49648 R11 2.53354 0.00000 -0.00000 0.00000 0.00000 2.53354 R12 2.74557 0.00000 0.00000 0.00000 0.00000 2.74557 R13 2.45942 0.00000 -0.00000 0.00000 -0.00000 2.45942 R14 2.60205 0.00000 -0.00000 0.00000 0.00000 2.60205 R15 2.19169 0.00000 -0.00000 0.00000 0.00000 2.19169 R16 2.04129 -0.00000 0.00000 -0.00000 -0.00000 2.04129 R17 2.04008 -0.00000 0.00000 -0.00000 0.00000 2.04008 R18 2.86815 0.00000 -0.00000 0.00000 -0.00000 2.86815 R19 2.05300 0.00000 0.00000 0.00000 0.00000 2.05300 R20 2.06547 0.00000 0.00000 -0.00000 0.00000 2.06547 R21 2.96816 0.00000 0.00000 -0.00000 -0.00000 2.96815 R22 2.77703 0.00000 0.00000 0.00000 0.00000 2.77704 R23 2.79643 0.00000 0.00000 0.00000 0.00000 2.79643 R24 2.77796 0.00000 0.00000 0.00000 0.00000 2.77796 R25 2.99340 -0.00000 -0.00000 -0.00000 -0.00000 2.99340 R26 2.54433 0.00000 -0.00000 -0.00000 -0.00000 2.54433 R27 2.04475 0.00000 0.00000 -0.00000 -0.00000 2.04475 R28 2.73856 0.00000 -0.00000 0.00000 0.00000 2.73856 R29 2.55135 -0.00000 -0.00000 -0.00000 -0.00000 2.55135 R30 2.05689 0.00000 0.00000 -0.00000 -0.00000 2.05689 R31 2.52421 -0.00000 -0.00000 -0.00000 -0.00000 2.52421 R32 2.79142 0.00000 0.00000 -0.00000 0.00000 2.79142 R33 2.05062 -0.00000 0.00000 -0.00000 -0.00000 2.05062 R34 2.58393 -0.00000 -0.00000 0.00000 -0.00000 2.58393 R35 2.04105 0.00000 0.00000 -0.00000 0.00000 2.04105 R36 2.78904 0.00000 -0.00000 0.00000 -0.00000 2.78904 R37 2.64643 0.00000 -0.00000 0.00000 -0.00000 2.64643 R38 2.64541 0.00000 -0.00000 0.00000 0.00000 2.64541 R39 2.61821 -0.00000 0.00000 -0.00000 -0.00000 2.61821 R40 2.04914 0.00000 0.00000 -0.00000 0.00000 2.04914 R41 2.64493 -0.00000 -0.00000 -0.00000 -0.00000 2.64493 R42 2.04840 -0.00000 0.00000 -0.00000 -0.00000 2.04840 R43 2.64376 -0.00000 -0.00000 -0.00000 -0.00000 2.64376 R44 2.71260 -0.00000 0.00000 -0.00000 -0.00000 2.71260 R45 2.61927 -0.00000 0.00000 -0.00000 -0.00000 2.61927 R46 2.04860 -0.00000 0.00000 -0.00000 -0.00000 2.04860 R47 2.04722 0.00000 0.00000 -0.00000 0.00000 2.04722 A1 1.55382 0.00000 -0.00000 0.00000 0.00000 1.55382 A2 1.86579 -0.00000 -0.00000 -0.00000 -0.00000 1.86579 A3 1.79398 0.00000 -0.00000 0.00000 0.00000 1.79398 A4 1.79334 -0.00000 0.00000 -0.00000 0.00000 1.79334 A5 1.90975 -0.00000 0.00000 -0.00000 -0.00000 1.90975 A6 2.09552 0.00000 0.00000 0.00000 0.00000 2.09552 A7 2.27767 -0.00000 -0.00000 -0.00000 -0.00000 2.27767 A8 1.94989 -0.00000 -0.00000 0.00000 -0.00000 1.94989 A9 2.00092 0.00000 -0.00000 0.00000 -0.00000 2.00092 A10 2.15845 0.00000 -0.00000 0.00000 0.00000 2.15845 A11 2.12382 -0.00000 0.00000 -0.00000 -0.00000 2.12382 A12 1.92676 0.00000 0.00000 -0.00000 0.00000 1.92676 A13 2.21229 0.00000 -0.00000 0.00000 0.00000 2.21229 A14 2.14413 -0.00000 0.00000 -0.00000 -0.00000 2.14413 A15 1.92572 -0.00000 0.00000 0.00000 0.00000 1.92572 A16 1.88882 -0.00000 -0.00000 -0.00000 -0.00000 1.88882 A17 1.90501 0.00000 0.00000 -0.00000 0.00000 1.90501 A18 1.96050 0.00000 -0.00000 0.00000 -0.00000 1.96050 A19 1.87661 -0.00000 0.00000 -0.00000 0.00000 1.87661 A20 1.90664 -0.00000 0.00000 -0.00000 -0.00000 1.90664 A21 1.97503 -0.00000 -0.00000 0.00000 0.00000 1.97503 A22 2.00789 0.00000 0.00000 0.00000 0.00000 2.00789 A23 2.00664 -0.00000 0.00000 -0.00000 0.00000 2.00664 A24 2.11579 0.00000 -0.00000 0.00000 0.00000 2.11579 A25 2.11004 0.00000 -0.00000 -0.00000 -0.00000 2.11004 A26 2.02853 -0.00000 -0.00000 0.00000 0.00000 2.02853 A27 2.16575 0.00000 -0.00000 0.00000 0.00000 2.16575 A28 1.94870 0.00000 -0.00000 -0.00000 -0.00000 1.94870 A29 2.07590 -0.00000 -0.00000 -0.00000 -0.00000 2.07590 A30 2.09365 0.00000 0.00000 -0.00000 0.00000 2.09365 A31 2.09916 -0.00000 0.00000 -0.00000 0.00000 2.09916 A32 2.08197 0.00000 -0.00000 -0.00000 -0.00000 2.08197 A33 2.10193 0.00000 -0.00000 0.00000 0.00000 2.10193 A34 2.10913 0.00000 -0.00000 0.00000 0.00000 2.10913 A35 2.07591 -0.00000 0.00000 -0.00000 -0.00000 2.07591 A36 2.08196 -0.00000 -0.00000 -0.00000 -0.00000 2.08196 A37 2.03346 0.00000 -0.00000 -0.00000 -0.00000 2.03346 A38 2.06421 -0.00000 0.00000 0.00000 0.00000 2.06421 A39 2.16991 -0.00000 -0.00000 0.00000 0.00000 2.16991 A40 2.13159 0.00000 0.00000 0.00000 0.00000 2.13159 A41 2.06231 -0.00000 0.00000 0.00000 0.00000 2.06231 A42 2.11704 0.00000 0.00000 0.00000 0.00000 2.11704 A43 2.09820 0.00000 -0.00000 -0.00000 -0.00000 2.09820 A44 2.19272 -0.00000 -0.00000 0.00000 -0.00000 2.19272 A45 2.02819 0.00000 0.00000 0.00000 0.00000 2.02819 A46 2.13288 0.00000 -0.00000 -0.00000 -0.00000 2.13287 A47 1.92906 -0.00000 0.00000 0.00000 0.00000 1.92906 A48 1.94456 0.00000 0.00000 -0.00000 0.00000 1.94456 A49 1.99223 -0.00000 0.00000 -0.00000 0.00000 1.99223 A50 2.19576 -0.00000 -0.00000 0.00000 -0.00000 2.19576 A51 2.09509 0.00000 0.00000 0.00000 0.00000 2.09509 A52 1.93201 -0.00000 0.00000 -0.00000 -0.00000 1.93201 A53 2.10273 0.00000 -0.00000 0.00000 0.00000 2.10273 A54 2.24839 -0.00000 -0.00000 -0.00000 -0.00000 2.24839 A55 1.99678 0.00000 -0.00000 0.00000 0.00000 1.99678 A56 2.07776 0.00000 0.00000 0.00000 0.00000 2.07776 A57 2.20861 -0.00000 0.00000 -0.00000 -0.00000 2.20861 A58 2.11876 -0.00000 0.00000 -0.00000 -0.00000 2.11876 A59 2.08765 0.00000 0.00000 0.00000 0.00000 2.08765 A60 2.07678 -0.00000 -0.00000 0.00000 0.00000 2.07678 A61 2.10771 -0.00000 -0.00000 -0.00000 -0.00000 2.10771 A62 2.10200 -0.00000 -0.00000 -0.00000 -0.00000 2.10200 A63 2.07341 0.00000 0.00000 0.00000 0.00000 2.07341 A64 2.08894 0.00000 0.00000 -0.00000 0.00000 2.08894 A65 2.09960 -0.00000 0.00000 -0.00000 -0.00000 2.09960 A66 2.09463 0.00000 -0.00000 0.00000 0.00000 2.09463 A67 2.09625 0.00000 -0.00000 0.00000 0.00000 2.09625 A68 2.09265 -0.00000 0.00000 -0.00000 -0.00000 2.09265 A69 2.09428 -0.00000 0.00000 -0.00000 0.00000 2.09428 A70 2.08913 0.00000 0.00000 0.00000 0.00000 2.08913 A71 2.09442 0.00000 -0.00000 0.00000 0.00000 2.09442 A72 2.09963 -0.00000 0.00000 -0.00000 -0.00000 2.09963 A73 2.10754 -0.00000 0.00000 -0.00000 -0.00000 2.10754 A74 2.07912 0.00000 -0.00000 -0.00000 -0.00000 2.07912 A75 2.09653 0.00000 0.00000 0.00000 0.00000 2.09653 A76 3.14130 0.00000 -0.00000 0.00000 -0.00000 3.14130 A77 3.14161 -0.00000 -0.00000 0.00000 -0.00000 3.14161 D1 0.00755 -0.00000 -0.00000 0.00000 -0.00000 0.00755 D2 3.13403 -0.00000 -0.00000 0.00000 -0.00000 3.13403 D3 -0.00857 0.00000 0.00000 -0.00000 0.00000 -0.00857 D4 3.12222 -0.00000 -0.00000 0.00000 -0.00000 3.12222 D5 -0.84981 -0.00000 -0.00000 -0.00000 -0.00000 -0.84982 D6 1.68635 0.00000 -0.00000 -0.00000 -0.00000 1.68634 D7 2.90929 -0.00000 -0.00000 -0.00000 -0.00000 2.90928 D8 -0.00811 -0.00000 0.00000 -0.00000 0.00000 -0.00811 D9 3.13417 -0.00000 0.00000 -0.00000 0.00000 3.13417 D10 0.00724 0.00000 -0.00000 0.00000 -0.00000 0.00724 D11 -3.13090 0.00000 0.00000 -0.00000 0.00000 -3.13090 D12 -0.00063 -0.00000 -0.00000 0.00000 -0.00000 -0.00063 D13 3.11945 -0.00000 0.00000 0.00000 0.00000 3.11945 D14 0.00553 0.00000 0.00000 -0.00000 0.00000 0.00553 D15 -3.13674 0.00000 0.00000 -0.00000 0.00000 -3.13674 D16 -0.00442 0.00000 0.00000 -0.00000 0.00000 -0.00442 D17 3.13389 0.00000 -0.00000 0.00000 -0.00000 3.13389 D18 -3.12153 0.00000 -0.00000 -0.00000 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D37 2.88488 0.00000 -0.00000 -0.00000 -0.00000 2.88488 D38 1.57949 0.00000 -0.00000 -0.00000 -0.00000 1.57949 D39 -0.03445 -0.00000 0.00000 0.00000 0.00000 -0.03445 D40 -2.58444 -0.00000 0.00000 -0.00000 0.00000 -2.58444 D41 2.44868 -0.00000 0.00000 0.00000 0.00000 2.44869 D42 -0.10131 -0.00000 0.00000 -0.00000 0.00000 -0.10130 D43 0.07857 0.00000 -0.00000 -0.00000 -0.00000 0.07857 D44 2.67211 0.00000 -0.00000 -0.00000 -0.00000 2.67211 D45 -2.39380 0.00000 -0.00000 -0.00000 -0.00000 -2.39381 D46 0.19973 0.00000 -0.00000 0.00000 0.00000 0.19973 D47 -2.89633 -0.00000 0.00000 -0.00001 -0.00001 -2.89633 D48 0.26216 -0.00000 0.00000 -0.00001 -0.00000 0.26215 D49 -0.27479 -0.00000 -0.00000 -0.00000 -0.00000 -0.27479 D50 2.88370 0.00000 0.00000 -0.00000 -0.00000 2.88369 D51 2.28131 -0.00000 0.00000 -0.00001 -0.00001 2.28130 D52 -0.84339 -0.00000 0.00000 -0.00001 -0.00000 -0.84339 D53 0.05889 0.00000 -0.00000 0.00001 0.00001 0.05890 D54 3.08812 0.00000 -0.00000 0.00001 0.00001 3.08812 D55 -2.51433 0.00000 -0.00000 0.00001 0.00001 -2.51432 D56 0.51490 0.00000 -0.00000 0.00000 0.00000 0.51490 D57 1.21945 0.00000 -0.00000 0.00001 0.00001 1.21946 D58 -2.03451 0.00000 -0.00000 0.00001 0.00001 -2.03451 D59 -0.22433 0.00000 0.00000 0.00000 0.00000 -0.22433 D60 -2.56577 0.00000 0.00000 0.00000 0.00000 -2.56577 D61 2.28271 0.00000 0.00000 -0.00000 0.00000 2.28271 D62 -0.05874 0.00000 0.00000 -0.00000 -0.00000 -0.05874 D63 3.13203 0.00000 0.00000 0.00000 0.00000 3.13203 D64 -0.20394 0.00000 0.00000 0.00000 0.00000 -0.20393 D65 -0.02665 0.00000 -0.00000 -0.00000 -0.00000 -0.02665 D66 2.92057 -0.00000 -0.00000 0.00000 -0.00000 2.92057 D67 -2.83769 -0.00000 -0.00000 0.00000 0.00000 -2.83768 D68 0.48449 0.00000 0.00000 0.00000 0.00000 0.48450 D69 0.49456 0.00000 0.00000 0.00000 0.00000 0.49456 D70 -2.46645 0.00000 0.00000 0.00000 0.00000 -2.46644 D71 -0.25981 -0.00000 -0.00000 -0.00000 -0.00000 -0.25982 D72 2.68904 -0.00000 -0.00000 -0.00000 -0.00000 2.68904 D73 2.77082 0.00000 0.00000 -0.00000 -0.00000 2.77081 D74 -0.25482 0.00000 0.00000 -0.00000 -0.00000 -0.25483 D75 -0.06911 0.00000 0.00002 -0.00000 0.00001 -0.06909 D76 3.05656 0.00000 0.00001 -0.00000 0.00001 3.05657 D77 1.26327 0.00000 0.00002 -0.00000 0.00001 1.26328 D78 -1.89425 0.00000 0.00001 -0.00000 0.00001 -1.89424 D79 -2.68463 0.00000 0.00001 -0.00000 0.00001 -2.68462 D80 0.44104 0.00000 0.00001 -0.00000 0.00001 0.44105 D81 0.00825 -0.00000 -0.00000 0.00000 -0.00000 0.00825 D82 3.13969 -0.00000 -0.00000 -0.00000 -0.00000 3.13969 D83 -3.12139 0.00000 0.00000 0.00000 0.00000 -3.12139 D84 0.01005 -0.00000 0.00000 -0.00000 -0.00000 0.01005 D85 -2.95309 0.00000 0.00001 0.00000 0.00001 -2.95309 D86 0.18896 0.00000 0.00001 0.00000 0.00001 0.18897 D87 0.19908 0.00000 0.00001 0.00000 0.00001 0.19908 D88 -2.94205 0.00000 0.00001 0.00000 0.00001 -2.94204 D89 -3.13228 0.00000 0.00000 0.00000 0.00000 -3.13228 D90 0.02182 0.00000 0.00000 0.00000 0.00000 0.02182 D91 0.00885 0.00000 0.00000 0.00000 0.00000 0.00885 D92 -3.12023 0.00000 0.00000 0.00000 0.00000 -3.12023 D93 3.13425 -0.00000 -0.00000 -0.00000 -0.00000 3.13425 D94 -0.00632 -0.00000 -0.00000 -0.00000 -0.00000 -0.00632 D95 -0.00689 -0.00000 -0.00000 -0.00000 -0.00000 -0.00689 D96 3.13573 0.00000 0.00000 -0.00000 -0.00000 3.13573 D97 -0.00478 0.00000 0.00000 -0.00000 -0.00000 -0.00478 D98 -3.14010 0.00000 0.00000 -0.00000 0.00000 -3.14010 D99 3.12451 0.00000 -0.00000 -0.00000 -0.00000 3.12451 D100 -0.01082 -0.00000 -0.00000 -0.00000 -0.00000 -0.01082 D101 -0.00135 -0.00000 -0.00000 -0.00000 -0.00000 -0.00135 D102 -3.13954 -0.00000 -0.00000 -0.00000 -0.00000 -3.13954 D103 3.13399 -0.00000 -0.00000 -0.00000 -0.00000 3.13399 D104 -0.00420 -0.00000 -0.00000 -0.00000 -0.00000 -0.00420 D105 0.00328 -0.00000 -0.00000 0.00000 0.00000 0.00328 D106 -3.14003 -0.00000 -0.00000 0.00000 0.00000 -3.14003 D107 3.14146 0.00000 0.00000 0.00000 0.00000 3.14146 D108 -0.00185 -0.00000 -0.00000 0.00000 0.00000 -0.00185 D109 0.00090 0.00000 0.00000 -0.00000 0.00000 0.00090 D110 3.14146 -0.00000 -0.00000 0.00000 0.00000 3.14146 D111 -3.13897 0.00000 0.00000 -0.00000 0.00000 -3.13897 D112 0.00159 -0.00000 0.00000 0.00000 0.00000 0.00159 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000080 0.000006 NO RMS Displacement 0.000016 0.000004 NO Predicted change in Energy=-3.448544D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.698690 5.255589 7.297050 2 9 0 -1.098349 8.020917 3.889317 3 9 0 3.916414 9.708264 4.006334 4 8 0 3.114781 5.639108 4.848433 5 1 0 3.293403 5.419490 3.912385 6 7 0 5.245549 7.458529 0.932333 7 7 0 4.379130 6.034010 2.446589 8 7 0 4.970311 7.082074 3.068837 9 7 0 2.057562 7.509874 8.469820 10 7 0 -0.507788 9.397718 15.390437 11 6 0 4.568090 6.309416 1.168426 12 6 0 5.475831 7.918177 2.150779 13 6 0 4.955349 7.170341 4.518970 14 6 0 3.553396 6.928319 5.047689 15 6 0 2.441496 8.032682 4.942349 16 6 0 1.081363 7.560710 4.600134 17 6 0 0.136010 8.437713 4.212883 18 6 0 0.376404 9.857429 4.376437 19 6 0 1.664988 10.258647 4.339137 20 6 0 2.680482 9.398548 4.454200 21 6 0 3.101109 7.551014 6.299586 22 6 0 2.320493 6.882245 7.360421 23 6 0 1.044263 5.475792 8.866506 24 6 0 1.333896 6.725474 9.339878 25 6 0 0.939469 7.282814 10.648339 26 6 0 0.403421 6.470788 11.655547 27 6 0 0.027349 7.009766 12.875252 28 6 0 0.189709 8.380497 13.107015 29 6 0 0.730804 9.201259 12.111620 30 6 0 1.101335 8.651358 10.894464 31 6 0 -0.196035 8.943300 14.369932 32 1 0 4.204356 5.657452 0.387735 33 1 0 5.989682 8.831450 2.410293 34 1 0 0.851254 6.506431 4.679781 35 1 0 -0.454197 10.488493 4.687238 36 1 0 3.741259 8.326360 6.707729 37 1 0 0.481690 4.685448 9.341303 38 1 0 0.286225 5.404470 11.497251 39 1 0 -0.385492 6.374020 13.650087 40 1 0 0.857149 10.262475 12.293478 41 1 0 1.520909 9.280583 10.118796 42 1 0 5.341401 8.145018 4.803977 43 1 0 5.601837 6.391933 4.932236 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.204143 0.000000 3 F 5.964347 5.292323 0.000000 4 O 2.854492 4.933901 4.231995 0.000000 5 H 3.745120 5.104453 4.334807 0.977917 0.000000 6 N 7.612015 7.021758 4.034525 4.815216 4.104786 7 N 5.596219 6.002670 4.018339 2.742878 1.924837 8 N 5.649543 6.195421 2.981019 2.948237 2.507544 9 N 2.566316 5.585871 5.311399 4.210929 5.164031 10 N 9.355677 11.598280 12.217520 11.763673 12.728747 11 C 6.848652 6.514677 4.475552 4.012962 3.153745 12 C 6.916666 6.800950 3.013184 4.248064 3.756286 13 C 4.689331 6.145503 2.789846 2.416798 2.489074 14 C 3.361188 4.916740 2.990702 1.376282 1.906063 15 C 3.715996 3.693172 2.420554 2.488238 2.935190 16 C 3.601115 2.338417 3.605843 2.808735 3.154511 17 C 4.698932 1.342407 3.993548 4.136326 4.378253 18 C 5.608506 2.405194 3.562429 5.051308 5.330996 19 C 5.812140 3.584104 2.341495 4.868411 5.123601 20 C 5.119552 4.061591 1.350569 3.804921 4.062282 21 C 2.868917 4.864736 3.252301 2.400295 3.206103 22 C 1.742603 5.003360 4.667253 2.913137 3.869774 23 C 1.714631 5.986724 7.055803 4.523122 5.441058 24 C 2.542986 6.107586 6.634239 4.952254 5.916327 25 C 3.989636 7.098019 7.672108 6.408796 7.374690 26 C 4.706477 8.060555 9.018472 7.374277 8.331493 27 C 6.081682 9.112445 10.053081 8.708661 9.671043 28 C 6.767405 9.314201 9.923391 9.180165 10.146018 29 C 6.299619 8.505602 8.723579 8.433632 9.385954 30 C 4.982917 7.369406 7.515854 7.048554 7.999972 31 C 8.198466 10.559746 11.175937 10.608399 11.573836 32 H 7.360603 6.779803 5.439324 4.591876 3.648235 33 H 7.421576 7.285922 2.759455 4.939699 4.600834 34 H 3.022060 2.592191 4.483356 2.429866 2.781084 35 H 6.231318 2.672179 4.491618 6.023298 6.351353 36 H 3.734839 5.608792 3.039387 3.327279 4.057637 37 H 2.446451 6.583770 8.092461 5.294197 6.157735 38 H 4.433837 8.163547 9.370953 7.229286 8.159260 39 H 6.779070 9.924367 11.073643 9.500586 10.453144 40 H 7.123299 8.915070 8.851159 9.049924 9.981610 41 H 4.918783 6.874131 6.579023 6.601325 7.521256 42 H 5.275752 6.505565 2.260654 3.352522 3.523881 43 H 4.702997 6.973791 3.833535 2.599849 2.704553 6 7 8 9 10 6 N 0.000000 7 N 2.252311 0.000000 8 N 2.186807 1.354668 0.000000 9 N 8.184107 6.621719 6.151238 0.000000 10 N 15.681139 14.238669 13.681871 7.618393 0.000000 11 C 1.354677 1.321081 2.090537 7.813719 15.413232 12 C 1.322467 2.200077 1.340690 7.195940 14.604152 13 C 3.609881 2.432702 1.452894 4.911381 12.369149 14 C 4.481145 2.871820 2.438676 3.779776 11.382600 15 C 4.926722 3.738707 3.287644 3.586613 10.941853 16 C 5.550104 4.224196 4.206884 3.991243 11.060318 17 C 6.150464 5.186680 5.149472 4.761803 11.237161 18 C 6.428464 5.862138 5.524164 5.009300 11.058992 19 C 5.680440 5.366178 4.757041 4.977189 11.295724 20 C 4.769360 4.270365 3.539576 4.481107 11.391503 21 C 5.780535 4.333616 3.761856 2.408443 9.953794 22 C 7.085786 5.394741 5.047688 1.301468 8.877383 23 C 9.194192 7.255914 7.183799 2.306865 7.768657 24 C 9.301893 7.567628 7.257866 1.376944 6.866000 25 C 10.628922 8.981063 8.587015 2.459194 5.390256 26 C 11.807165 10.040017 9.744831 3.736942 4.831834 27 C 13.040871 11.342271 10.981979 4.876444 3.509251 28 C 13.214932 11.691960 11.193974 5.074488 2.595237 29 C 12.181810 10.805303 10.209617 4.228921 3.510462 30 C 10.855478 9.431916 8.869727 2.845391 4.833229 31 C 14.573416 13.098176 12.564634 6.476475 1.159791 32 H 2.150476 2.100290 3.131220 8.565062 16.164001 33 H 2.150119 3.228136 2.129111 7.343433 14.526593 34 H 5.853178 4.201933 4.460172 4.102009 11.176971 35 H 7.467738 6.944349 6.606678 5.430381 10.758769 36 H 6.030856 4.880478 4.037369 2.570301 9.725822 37 H 10.054607 8.034037 8.076841 3.349663 7.731531 38 H 11.850382 9.953024 9.787399 4.090929 5.633239 39 H 13.950844 12.179310 11.880606 5.838993 3.490920 40 H 12.497831 11.280314 10.589006 4.861909 3.493138 41 H 10.078885 8.807520 8.150689 2.478412 5.649737 42 H 3.933202 3.307506 2.068397 4.962400 12.159581 43 H 4.154972 2.793127 2.085036 5.130904 12.479432 11 12 13 14 15 11 C 0.000000 12 C 2.092158 0.000000 13 C 3.480992 2.537418 0.000000 14 C 4.057256 3.614922 1.517758 0.000000 15 C 4.662031 4.124701 2.691159 1.570680 0.000000 16 C 5.049714 5.043656 3.894451 2.590593 1.479808 17 C 5.782880 5.747685 4.992590 3.828015 2.451823 18 C 6.360028 5.892233 5.311073 4.373047 2.813283 19 C 5.837622 4.978879 4.516244 3.893484 2.433465 20 C 4.888978 3.912956 3.184984 2.686305 1.470031 21 C 5.479270 4.794446 2.598791 1.469544 1.584041 22 C 6.612157 6.178161 3.885783 2.621240 2.680526 23 C 8.507216 8.408628 6.088445 4.794680 4.887634 24 C 8.798052 8.382201 6.045988 4.836342 4.719516 25 C 10.197212 9.653538 7.328650 6.190764 5.947833 26 C 11.284955 10.870367 8.493535 7.334539 7.187510 27 C 12.576112 12.063394 9.702495 8.585475 8.354964 28 C 12.883691 12.173574 9.895974 8.853019 8.476632 29 C 11.951611 11.107652 8.922989 7.939295 7.462606 30 C 10.587676 9.804376 7.595640 6.570102 6.132411 31 C 14.279845 13.510315 11.257068 10.248053 9.831842 32 H 1.080203 3.136216 4.463174 4.873810 5.430828 33 H 3.150208 1.079563 2.876743 4.063650 4.431586 34 H 5.116962 5.456702 4.160557 2.759514 2.219742 35 H 7.420922 6.943010 6.348357 5.372668 3.805408 36 H 5.952780 4.892969 2.757002 2.178427 2.211831 37 H 9.280725 9.332503 7.031587 5.735937 5.864778 38 H 11.217750 10.982134 8.579943 7.388733 7.383728 39 H 13.428850 12.998985 10.608299 9.477517 9.304178 40 H 12.375966 11.388691 9.316625 8.419489 7.843547 41 H 9.910714 8.999269 6.899749 5.948131 5.403734 42 H 4.145440 2.666268 1.086398 2.176399 2.905377 43 H 3.904062 3.175184 1.093001 2.120648 3.560886 16 17 18 19 20 16 C 0.000000 17 C 1.346399 0.000000 18 C 2.412866 1.449183 0.000000 19 C 2.772653 2.381075 1.350117 0.000000 20 C 2.440518 2.730527 2.350616 1.335754 0.000000 21 C 2.639622 3.732610 4.054882 3.638280 2.644949 22 C 3.100797 4.135026 4.640620 4.577984 3.861022 23 C 4.748704 5.590537 6.309159 6.614989 6.126473 24 C 4.819395 5.536494 5.946568 6.131912 5.729613 25 C 6.056249 6.587445 6.803119 7.013415 6.773095 26 C 7.171220 7.702827 8.028418 8.334823 8.100381 27 C 8.360148 8.779947 8.969998 9.279135 9.146557 28 C 8.592678 8.894478 8.856588 9.087330 9.061544 29 C 7.696539 7.957815 7.771049 7.899510 7.904191 30 C 6.388153 6.754333 6.668193 6.772990 6.673005 31 C 9.949485 10.175043 10.051529 10.286418 10.334570 32 H 5.578510 6.238032 6.942821 6.575178 5.731852 33 H 5.522842 6.137576 6.035499 4.945737 3.930644 34 H 1.082034 2.111733 3.398041 3.854521 3.429475 35 H 3.307181 2.186105 1.088457 2.159849 3.326936 36 H 3.478969 4.385713 4.370507 3.695248 2.711683 37 H 5.577224 6.363936 7.170102 7.581716 7.136650 38 H 7.269927 7.892094 8.398986 8.758003 8.443322 39 H 9.244542 9.674276 9.935552 10.295076 10.154422 40 H 8.157043 8.315396 7.941959 7.995258 8.094763 41 H 5.797137 6.124392 5.883649 5.863602 5.783266 42 H 4.304752 5.247014 5.269377 4.266089 2.962122 43 H 4.680920 5.880301 6.294737 5.549957 4.219308 21 22 23 24 25 21 C 0.000000 22 C 1.477153 0.000000 23 C 3.889247 2.423874 0.000000 24 C 3.612191 2.217250 1.367359 0.000000 25 C 4.863771 3.588606 2.539929 1.475897 0.000000 26 C 6.093498 4.721501 3.029759 2.508580 1.400429 27 C 7.278759 5.973955 4.411035 3.779783 2.421912 28 C 7.450193 6.309385 5.210517 4.270783 2.795019 29 C 6.490099 5.520763 4.950567 3.765075 2.421810 30 C 5.130570 4.135888 3.768300 2.485931 1.399889 31 C 8.828369 7.727490 6.621906 5.706215 4.230465 32 H 6.304975 7.325804 9.050345 9.461557 10.889503 33 H 5.010986 6.462671 8.797744 8.609914 9.786130 34 H 2.962561 3.079891 4.316033 4.690141 6.019488 35 H 4.885555 5.277294 6.696181 6.245370 6.910384 36 H 1.085143 2.128392 4.478822 3.909787 4.946455 37 H 4.932025 3.482960 1.080076 2.210874 2.943504 38 H 6.288636 4.841015 2.738709 2.738052 2.162304 39 H 8.220192 6.865898 5.072835 4.653786 3.404691 40 H 6.950836 6.156491 5.889947 4.632648 3.404650 41 H 4.480491 3.741656 4.033838 2.677736 2.146991 42 H 2.758369 4.154021 6.488013 6.216880 7.367291 43 H 3.076809 4.111411 6.090097 6.144418 7.430019 26 27 28 29 30 26 C 0.000000 27 C 1.385499 0.000000 28 C 2.408199 1.399635 0.000000 29 C 2.787589 2.425000 1.399015 0.000000 30 C 2.412719 2.787793 2.408279 1.386057 0.000000 31 C 3.720289 2.454083 1.435446 2.454699 3.721193 32 H 11.919404 13.236851 13.612951 12.730813 11.357093 33 H 11.056842 12.181269 12.176326 11.041209 9.793341 34 H 6.990217 8.252146 8.658408 7.906253 6.579174 35 H 8.089177 8.909377 8.703499 7.627755 6.657657 36 H 6.250217 7.318804 7.318968 6.247425 4.960198 37 H 2.923917 4.254136 5.283865 5.303703 4.304034 38 H 1.084356 2.131403 3.384877 3.871783 3.401476 39 H 2.147077 1.083965 2.156788 3.406799 3.871741 40 H 3.871656 3.406926 2.156191 1.084074 2.147689 41 H 3.391951 3.871096 3.392890 2.145206 1.083341 42 H 8.609919 9.730028 9.774243 8.704878 7.438318 43 H 8.498979 9.723587 10.003625 9.119365 7.804337 31 32 33 34 35 31 C 0.000000 32 H 15.022052 0.000000 33 H 13.465087 4.165620 0.000000 34 H 10.046600 5.512324 6.079452 0.000000 35 H 9.808610 7.970370 7.032343 4.190594 0.000000 36 H 8.636680 6.876035 4.876319 3.972008 5.134106 37 H 6.623875 9.745225 9.775798 5.018202 7.497436 38 H 4.583469 11.782915 11.262612 6.929031 8.530639 39 H 2.674934 14.052407 13.153508 9.056128 9.862366 40 H 2.676019 13.196846 11.228004 8.489775 7.721761 41 H 4.597153 10.724808 8.921472 6.142250 5.904397 42 H 11.081875 5.194617 2.573165 4.781403 6.252556 43 H 11.366393 4.810914 3.530136 4.758664 7.315557 36 37 38 39 40 36 H 0.000000 37 H 5.551283 0.000000 38 H 6.588947 2.281076 0.000000 39 H 8.308913 4.708386 2.454778 0.000000 40 H 6.577782 6.321356 4.955820 4.301701 0.000000 41 H 4.180415 4.774907 4.295211 4.955047 2.476678 42 H 2.493514 7.494849 8.824134 10.685851 8.982470 43 H 3.218095 6.969065 8.504718 10.575886 9.575022 41 42 43 41 H 0.000000 42 H 6.643265 0.000000 43 H 7.204073 1.776959 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3249931 0.0642614 0.0618947 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.0093873596 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2862.9752662607 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ 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-94797.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= 36561243. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 369. Iteration 1 A*A^-1 deviation from orthogonality is 1.90D-15 for 2474 1752. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 228. Iteration 1 A^-1*A deviation from orthogonality is 1.67D-15 for 3342 1198. Error on total polarization charges = 0.00838 SCF Done: E(RwB97XD) = -1754.31092692 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 0.000001595 -0.000000261 0.000000069 2 9 -0.000000251 -0.000002468 -0.000000206 3 9 -0.000001317 0.000001110 -0.000000025 4 8 0.000001450 0.000000528 0.000000157 5 1 0.000001637 0.000000640 0.000000167 6 7 0.000000326 0.000001815 0.000000157 7 7 0.000001290 0.000001241 0.000000171 8 7 0.000000544 0.000001743 0.000000176 9 7 0.000000089 -0.000000023 0.000000027 10 7 -0.000001600 -0.000001406 -0.000000193 11 6 0.000001192 0.000001406 0.000000166 12 6 -0.000000096 0.000002098 0.000000043 13 6 0.000000361 0.000001790 0.000000168 14 6 0.000000623 0.000000973 0.000000128 15 6 -0.000000394 -0.000000009 -0.000000039 16 6 0.000000157 -0.000000850 -0.000000038 17 6 -0.000000307 -0.000001539 -0.000000067 18 6 -0.000001559 -0.000001455 -0.000000194 19 6 -0.000001763 -0.000000339 -0.000000189 20 6 -0.000001140 0.000000067 -0.000000037 21 6 0.000000027 0.000000607 0.000000009 22 6 0.000000470 0.000000129 0.000000055 23 6 0.000001341 -0.000000712 0.000000067 24 6 0.000000511 -0.000000384 -0.000000018 25 6 0.000000029 -0.000000663 -0.000000029 26 6 0.000000548 -0.000000995 -0.000000014 27 6 0.000000126 -0.000001200 -0.000000072 28 6 -0.000000802 -0.000001024 -0.000000105 29 6 -0.000001299 -0.000000707 -0.000000163 30 6 -0.000000900 -0.000000498 -0.000000103 31 6 -0.000001282 -0.000001241 -0.000000182 32 1 0.000001638 0.000001062 0.000000209 33 1 -0.000000683 0.000002428 0.000000106 34 1 0.000000855 -0.000000986 0.000000001 35 1 -0.000001918 -0.000001950 -0.000000303 36 1 -0.000000526 0.000001087 0.000000013 37 1 0.000001917 -0.000001040 0.000000094 38 1 0.000001317 -0.000001049 0.000000026 39 1 0.000000543 -0.000001412 -0.000000050 40 1 -0.000002062 -0.000000626 -0.000000192 41 1 -0.000001299 -0.000000284 -0.000000108 42 1 -0.000000298 0.000002098 0.000000098 43 1 0.000000911 0.000002301 0.000000217 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002468 RMS 0.000000963 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000176 RMS 0.000000051 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 51 DE= -1.50D-11 DEPred=-3.45D-11 R= 4.35D-01 Trust test= 4.35D-01 RLast= 4.82D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 -1 -1 ITU= 0 -1 -1 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 1 1 1 1 1 1 1 1 -1 1 0 Eigenvalues --- 0.00181 0.00206 0.00336 0.00934 0.01152 Eigenvalues --- 0.01240 0.01536 0.01593 0.01648 0.01811 Eigenvalues --- 0.01858 0.01906 0.01970 0.02050 0.02101 Eigenvalues --- 0.02121 0.02152 0.02157 0.02164 0.02195 Eigenvalues --- 0.02212 0.02220 0.02238 0.02250 0.02385 Eigenvalues --- 0.02453 0.02507 0.02530 0.02593 0.02745 Eigenvalues --- 0.03163 0.03381 0.04901 0.05246 0.05302 Eigenvalues --- 0.05693 0.05885 0.06538 0.06891 0.07103 Eigenvalues --- 0.07958 0.08237 0.09226 0.10129 0.12120 Eigenvalues --- 0.12988 0.15190 0.15845 0.15884 0.15959 Eigenvalues --- 0.15981 0.16000 0.16007 0.16015 0.16105 Eigenvalues --- 0.16584 0.17745 0.18851 0.20433 0.20768 Eigenvalues --- 0.21994 0.22587 0.22794 0.22951 0.23784 Eigenvalues --- 0.23955 0.24175 0.24611 0.24654 0.24989 Eigenvalues --- 0.25012 0.25228 0.25447 0.25982 0.28183 Eigenvalues --- 0.28979 0.29984 0.30494 0.30940 0.32422 Eigenvalues --- 0.33183 0.33749 0.34366 0.34799 0.34985 Eigenvalues --- 0.35140 0.35151 0.35271 0.35370 0.35396 Eigenvalues --- 0.35430 0.35468 0.35613 0.35708 0.35773 Eigenvalues --- 0.35983 0.36083 0.36531 0.40318 0.41729 Eigenvalues --- 0.42073 0.42540 0.43805 0.45814 0.46504 Eigenvalues --- 0.46632 0.47811 0.48160 0.49000 0.50202 Eigenvalues --- 0.50579 0.51204 0.51678 0.52334 0.53577 Eigenvalues --- 0.54807 0.56430 0.56953 0.58232 0.60569 Eigenvalues --- 0.64425 0.68125 1.28369 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 51 50 49 48 47 46 45 44 43 42 RFO step: Lambda=-7.32018625D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.63905 0.36095 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000551 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29304 -0.00000 -0.00000 -0.00000 -0.00000 3.29304 R2 3.24018 0.00000 -0.00000 0.00000 -0.00000 3.24018 R3 2.53678 0.00000 0.00000 0.00000 0.00000 2.53678 R4 2.55221 0.00000 0.00000 0.00000 0.00000 2.55221 R5 1.84800 -0.00000 -0.00000 0.00000 0.00000 1.84800 R6 2.60080 0.00000 -0.00000 -0.00000 -0.00000 2.60080 R7 2.55997 -0.00000 0.00000 -0.00000 -0.00000 2.55997 R8 2.49910 -0.00000 0.00000 -0.00000 -0.00000 2.49910 R9 2.55995 0.00000 -0.00000 0.00000 0.00000 2.55995 R10 2.49648 0.00000 -0.00000 0.00000 0.00000 2.49648 R11 2.53354 0.00000 -0.00000 0.00000 0.00000 2.53354 R12 2.74557 0.00000 -0.00000 0.00000 -0.00000 2.74557 R13 2.45942 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0.00000 0.00000 2.52421 R32 2.79142 -0.00000 -0.00000 -0.00000 -0.00000 2.79142 R33 2.05062 -0.00000 0.00000 -0.00000 -0.00000 2.05062 R34 2.58393 0.00000 0.00000 0.00000 0.00000 2.58393 R35 2.04105 0.00000 -0.00000 0.00000 -0.00000 2.04105 R36 2.78904 0.00000 0.00000 0.00000 0.00000 2.78904 R37 2.64643 0.00000 0.00000 0.00000 0.00000 2.64643 R38 2.64541 0.00000 -0.00000 0.00000 0.00000 2.64541 R39 2.61821 0.00000 0.00000 -0.00000 -0.00000 2.61821 R40 2.04914 -0.00000 -0.00000 0.00000 0.00000 2.04914 R41 2.64493 0.00000 0.00000 -0.00000 -0.00000 2.64493 R42 2.04840 -0.00000 0.00000 -0.00000 -0.00000 2.04840 R43 2.64376 0.00000 0.00000 -0.00000 -0.00000 2.64376 R44 2.71260 0.00000 0.00000 -0.00000 -0.00000 2.71260 R45 2.61927 -0.00000 0.00000 -0.00000 -0.00000 2.61927 R46 2.04860 -0.00000 0.00000 -0.00000 -0.00000 2.04860 R47 2.04722 -0.00000 -0.00000 0.00000 -0.00000 2.04722 A1 1.55382 -0.00000 -0.00000 0.00000 0.00000 1.55382 A2 1.86579 -0.00000 0.00000 0.00000 0.00000 1.86579 A3 1.79398 -0.00000 -0.00000 0.00000 0.00000 1.79398 A4 1.79334 -0.00000 -0.00000 -0.00000 -0.00000 1.79334 A5 1.90975 -0.00000 0.00000 -0.00000 -0.00000 1.90975 A6 2.09552 0.00000 -0.00000 -0.00000 -0.00000 2.09552 A7 2.27767 0.00000 0.00000 0.00000 0.00000 2.27767 A8 1.94989 0.00000 0.00000 -0.00000 -0.00000 1.94989 A9 2.00092 0.00000 0.00000 0.00000 0.00000 2.00092 A10 2.15845 -0.00000 -0.00000 0.00000 0.00000 2.15845 A11 2.12382 -0.00000 0.00000 -0.00000 -0.00000 2.12382 A12 1.92676 0.00000 -0.00000 0.00000 0.00000 1.92676 A13 2.21229 0.00000 -0.00000 0.00000 0.00000 2.21229 A14 2.14413 -0.00000 0.00000 -0.00000 -0.00000 2.14413 A15 1.92572 0.00000 -0.00000 -0.00000 -0.00000 1.92572 A16 1.88882 0.00000 0.00000 0.00000 0.00000 1.88882 A17 1.90501 -0.00000 -0.00000 0.00000 0.00000 1.90501 A18 1.96050 -0.00000 0.00000 0.00000 0.00000 1.96050 A19 1.87661 0.00000 -0.00000 -0.00000 -0.00000 1.87661 A20 1.90664 0.00000 0.00000 0.00000 0.00000 1.90664 A21 1.97503 0.00000 -0.00000 -0.00000 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-0.00185 0.00000 -0.00000 0.00000 0.00000 -0.00185 D109 0.00090 -0.00000 -0.00000 0.00000 -0.00000 0.00090 D110 3.14146 0.00000 -0.00000 0.00000 0.00000 3.14146 D111 -3.13897 -0.00000 -0.00000 0.00000 -0.00000 -3.13897 D112 0.00159 0.00000 -0.00000 0.00000 0.00000 0.00159 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=-6.832926D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.698683 5.255592 7.297048 2 9 0 -1.098346 8.020913 3.889303 3 9 0 3.916416 9.708266 4.006342 4 8 0 3.114781 5.639109 4.848434 5 1 0 3.293405 5.419490 3.912388 6 7 0 5.245545 7.458531 0.932335 7 7 0 4.379135 6.034008 2.446592 8 7 0 4.970311 7.082075 3.068840 9 7 0 2.057561 7.509874 8.469821 10 7 0 -0.507779 9.397715 15.390442 11 6 0 4.568092 6.309415 1.168429 12 6 0 5.475826 7.918180 2.150782 13 6 0 4.955349 7.170341 4.518973 14 6 0 3.553396 6.928320 5.047691 15 6 0 2.441495 8.032683 4.942348 16 6 0 1.081363 7.560709 4.600129 17 6 0 0.136011 8.437711 4.212873 18 6 0 0.376404 9.857426 4.376425 19 6 0 1.664987 10.258647 4.339130 20 6 0 2.680481 9.398548 4.454200 21 6 0 3.101106 7.551015 6.299587 22 6 0 2.320490 6.882246 7.360421 23 6 0 1.044257 5.475794 8.866505 24 6 0 1.333894 6.725475 9.339878 25 6 0 0.939469 7.282814 10.648340 26 6 0 0.403419 6.470788 11.655547 27 6 0 0.027349 7.009765 12.875253 28 6 0 0.189713 8.380496 13.107018 29 6 0 0.730810 9.201258 12.111624 30 6 0 1.101338 8.651357 10.894467 31 6 0 -0.196028 8.943298 14.369936 32 1 0 4.204360 5.657449 0.387739 33 1 0 5.989673 8.831455 2.410294 34 1 0 0.851254 6.506430 4.679778 35 1 0 -0.454200 10.488491 4.687219 36 1 0 3.741255 8.326362 6.707730 37 1 0 0.481683 4.685450 9.341302 38 1 0 0.286221 5.404470 11.497250 39 1 0 -0.385493 6.374020 13.650088 40 1 0 0.857158 10.262473 12.293483 41 1 0 1.520914 9.280582 10.118799 42 1 0 5.341401 8.145019 4.803979 43 1 0 5.601836 6.391934 4.932239 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.204143 0.000000 3 F 5.964344 5.292325 0.000000 4 O 2.854493 4.933899 4.231995 0.000000 5 H 3.745121 5.104450 4.334810 0.977917 0.000000 6 N 7.612013 7.021744 4.034528 4.815214 4.104784 7 N 5.596220 6.002666 4.018346 2.742879 1.924837 8 N 5.649543 6.195416 2.981021 2.948237 2.507544 9 N 2.566316 5.585880 5.311395 4.210929 5.164031 10 N 9.355676 11.598300 12.217515 11.763673 12.728747 11 C 6.848651 6.514667 4.475558 4.012961 3.153744 12 C 6.916664 6.800937 3.013183 4.248062 3.756284 13 C 4.689333 6.145501 2.789845 2.416797 2.489073 14 C 3.361188 4.916739 2.990701 1.376282 1.906063 15 C 3.715995 3.693172 2.420554 2.488238 2.935191 16 C 3.601114 2.338417 3.605844 2.808734 3.154510 17 C 4.698932 1.342407 3.993549 4.136324 4.378251 18 C 5.608507 2.405193 3.562429 5.051307 5.330995 19 C 5.812141 3.584105 2.341495 4.868411 5.123602 20 C 5.119551 4.061591 1.350569 3.804921 4.062282 21 C 2.868917 4.864737 3.252297 2.400295 3.206103 22 C 1.742603 5.003365 4.667249 2.913137 3.869774 23 C 1.714631 5.986729 7.055799 4.523122 5.441059 24 C 2.542986 6.107595 6.634235 4.952254 5.916327 25 C 3.989636 7.098033 7.672104 6.408796 7.374690 26 C 4.706477 8.060567 9.018467 7.374277 8.331492 27 C 6.081682 9.112460 10.053076 8.708660 9.671042 28 C 6.767405 9.314219 9.923386 9.180165 10.146018 29 C 6.299619 8.505621 8.723574 8.433632 9.385954 30 C 4.982917 7.369423 7.515849 7.048553 7.999972 31 C 8.198466 10.559766 11.175932 10.608399 11.573836 32 H 7.360602 6.779794 5.439331 4.591876 3.648234 33 H 7.421574 7.285908 2.759449 4.939697 4.600832 34 H 3.022058 2.592190 4.483357 2.429865 2.781084 35 H 6.231320 2.672178 4.491618 6.023298 6.351353 36 H 3.734840 5.608793 3.039381 3.327278 4.057636 37 H 2.446451 6.583776 8.092457 5.294197 6.157735 38 H 4.433837 8.163557 9.370949 7.229285 8.159260 39 H 6.779069 9.924381 11.073638 9.500585 10.453144 40 H 7.123299 8.915091 8.851153 9.049924 9.981611 41 H 4.918783 6.874149 6.579018 6.601325 7.521257 42 H 5.275753 6.505565 2.260652 3.352521 3.523880 43 H 4.702999 6.973789 3.833534 2.599849 2.704551 6 7 8 9 10 6 N 0.000000 7 N 2.252311 0.000000 8 N 2.186807 1.354668 0.000000 9 N 8.184105 6.621720 6.151238 0.000000 10 N 15.681136 14.238669 13.681869 7.618393 0.000000 11 C 1.354677 1.321081 2.090537 7.813718 15.413231 12 C 1.322467 2.200077 1.340690 7.195937 14.604149 13 C 3.609881 2.432702 1.452894 4.911381 12.369147 14 C 4.481143 2.871820 2.438676 3.779776 11.382599 15 C 4.926718 3.738709 3.287643 3.586614 10.941855 16 C 5.550096 4.224196 4.206882 3.991248 11.060326 17 C 6.150452 5.186678 5.149467 4.761811 11.237176 18 C 6.428452 5.862136 5.524160 5.009310 11.059009 19 C 5.680431 5.366179 4.757039 4.977196 11.295734 20 C 4.769355 4.270368 3.539575 4.481108 11.391505 21 C 5.780533 4.333617 3.761855 2.408443 9.953794 22 C 7.085784 5.394742 5.047688 1.301468 8.877383 23 C 9.194189 7.255915 7.183798 2.306865 7.768657 24 C 9.301890 7.567629 7.257865 1.376944 6.866000 25 C 10.628919 8.981063 8.587014 2.459194 5.390256 26 C 11.807163 10.040017 9.744830 3.736942 4.831834 27 C 13.040869 11.342271 10.981978 4.876444 3.509250 28 C 13.214929 11.691960 11.193973 5.074488 2.595237 29 C 12.181807 10.805304 10.209616 4.228921 3.510462 30 C 10.855476 9.431917 8.869726 2.845391 4.833229 31 C 14.573413 13.098176 12.564632 6.476475 1.159791 32 H 2.150476 2.100290 3.131220 8.565062 16.164002 33 H 2.150119 3.228136 2.129111 7.343429 14.526588 34 H 5.853172 4.201933 4.460170 4.102012 11.176977 35 H 7.467724 6.944347 6.606674 5.430394 10.758794 36 H 6.030854 4.880479 4.037369 2.570300 9.725820 37 H 10.054605 8.034038 8.076841 3.349663 7.731531 38 H 11.850379 9.953023 9.787398 4.090929 5.633239 39 H 13.950842 12.179310 11.880605 5.838993 3.490920 40 H 12.497829 11.280315 10.589004 4.861909 3.493138 41 H 10.078883 8.807522 8.150687 2.478412 5.649737 42 H 3.933203 3.307506 2.068397 4.962399 12.159578 43 H 4.154973 2.793125 2.085035 5.130903 12.479428 11 12 13 14 15 11 C 0.000000 12 C 2.092157 0.000000 13 C 3.480992 2.537418 0.000000 14 C 4.057255 3.614920 1.517758 0.000000 15 C 4.662030 4.124696 2.691160 1.570680 0.000000 16 C 5.049710 5.043649 3.894450 2.590593 1.479808 17 C 5.782872 5.747674 4.992589 3.828015 2.451823 18 C 6.360021 5.892222 5.311072 4.373047 2.813283 19 C 5.837619 4.978870 4.516244 3.893485 2.433466 20 C 4.888978 3.912950 3.184984 2.686305 1.470031 21 C 5.479269 4.794444 2.598791 1.469543 1.584042 22 C 6.612156 6.178159 3.885783 2.621240 2.680526 23 C 8.507215 8.408626 6.088445 4.794679 4.887634 24 C 8.798052 8.382199 6.045988 4.836342 4.719517 25 C 10.197212 9.653535 7.328649 6.190764 5.947835 26 C 11.284954 10.870365 8.493535 7.334538 7.187511 27 C 12.576111 12.063392 9.702494 8.585475 8.354966 28 C 12.883690 12.173571 9.895973 8.853018 8.476635 29 C 11.951611 11.107648 8.922987 7.939294 7.462609 30 C 10.587676 9.804373 7.595639 6.570102 6.132414 31 C 14.279844 13.510312 11.257066 10.248052 9.831845 32 H 1.080203 3.136216 4.463174 4.873809 5.430828 33 H 3.150208 1.079563 2.876743 4.063648 4.431580 34 H 5.116959 5.456696 4.160557 2.759514 2.219742 35 H 7.420914 6.942998 6.348358 5.372670 3.805409 36 H 5.952779 4.892967 2.757003 2.178427 2.211831 37 H 9.280724 9.332502 7.031587 5.735937 5.864778 38 H 11.217749 10.982132 8.579942 7.388732 7.383729 39 H 13.428849 12.998982 10.608298 9.477517 9.304180 40 H 12.375966 11.388688 9.316623 8.419489 7.843551 41 H 9.910714 8.999266 6.899748 5.948131 5.403737 42 H 4.145440 2.666268 1.086398 2.176399 2.905377 43 H 3.904062 3.175187 1.093001 2.120648 3.560887 16 17 18 19 20 16 C 0.000000 17 C 1.346399 0.000000 18 C 2.412866 1.449183 0.000000 19 C 2.772654 2.381075 1.350117 0.000000 20 C 2.440518 2.730526 2.350615 1.335754 0.000000 21 C 2.639623 3.732612 4.054884 3.638283 2.644949 22 C 3.100799 4.135030 4.640625 4.577987 3.861021 23 C 4.748706 5.590542 6.309164 6.614992 6.126472 24 C 4.819399 5.536502 5.946577 6.131917 5.729613 25 C 6.056254 6.587456 6.803131 7.013422 6.773096 26 C 7.171224 7.702837 8.028429 8.334830 8.100382 27 C 8.360153 8.779959 8.970011 9.279143 9.146559 28 C 8.592686 8.894491 8.856604 9.087340 9.061546 29 C 7.696547 7.957830 7.771066 7.899520 7.904194 30 C 6.388161 6.754347 6.668209 6.773000 6.673007 31 C 9.949493 10.175058 10.051546 10.286428 10.334572 32 H 5.578507 6.238026 6.942814 6.575175 5.731852 33 H 5.522833 6.137563 6.035485 4.945725 3.930636 34 H 1.082034 2.111733 3.398041 3.854522 3.429475 35 H 3.307181 2.186105 1.088457 2.159849 3.326935 36 H 3.478969 4.385714 4.370510 3.695250 2.711682 37 H 5.577225 6.363940 7.170106 7.581718 7.136649 38 H 7.269931 7.892101 8.398994 8.758009 8.443322 39 H 9.244547 9.674286 9.935564 10.295083 10.154424 40 H 8.157052 8.315412 7.941977 7.995270 8.094766 41 H 5.797145 6.124407 5.883665 5.863612 5.783269 42 H 4.304752 5.247014 5.269377 4.266090 2.962123 43 H 4.680919 5.880300 6.294737 5.549958 4.219308 21 22 23 24 25 21 C 0.000000 22 C 1.477153 0.000000 23 C 3.889246 2.423874 0.000000 24 C 3.612191 2.217250 1.367359 0.000000 25 C 4.863771 3.588606 2.539929 1.475897 0.000000 26 C 6.093498 4.721501 3.029759 2.508580 1.400429 27 C 7.278759 5.973955 4.411035 3.779783 2.421912 28 C 7.450193 6.309385 5.210517 4.270783 2.795019 29 C 6.490099 5.520763 4.950568 3.765075 2.421810 30 C 5.130570 4.135888 3.768300 2.485931 1.399889 31 C 8.828368 7.727490 6.621906 5.706215 4.230465 32 H 6.304975 7.325803 9.050344 9.461556 10.889503 33 H 5.010982 6.462668 8.797742 8.609911 9.786126 34 H 2.962561 3.079892 4.316033 4.690144 6.019492 35 H 4.885560 5.277302 6.696188 6.245383 6.910401 36 H 1.085143 2.128391 4.478822 3.909787 4.946454 37 H 4.932025 3.482960 1.080076 2.210874 2.943504 38 H 6.288636 4.841015 2.738709 2.738052 2.162304 39 H 8.220192 6.865897 5.072835 4.653786 3.404691 40 H 6.950835 6.156491 5.889947 4.632647 3.404650 41 H 4.480491 3.741656 4.033838 2.677736 2.146991 42 H 2.758369 4.154021 6.488013 6.216880 7.367290 43 H 3.076810 4.111412 6.090098 6.144417 7.430017 26 27 28 29 30 26 C 0.000000 27 C 1.385499 0.000000 28 C 2.408199 1.399635 0.000000 29 C 2.787589 2.425000 1.399015 0.000000 30 C 2.412719 2.787793 2.408279 1.386057 0.000000 31 C 3.720289 2.454083 1.435446 2.454698 3.721193 32 H 11.919403 13.236850 13.612951 12.730814 11.357093 33 H 11.056839 12.181266 12.176321 11.041205 9.793337 34 H 6.990220 8.252150 8.658414 7.906259 6.579180 35 H 8.089193 8.909396 8.703521 7.627779 6.657679 36 H 6.250216 7.318803 7.318966 6.247423 4.960197 37 H 2.923917 4.254136 5.283865 5.303703 4.304034 38 H 1.084356 2.131403 3.384877 3.871783 3.401476 39 H 2.147077 1.083965 2.156788 3.406799 3.871741 40 H 3.871656 3.406926 2.156191 1.084074 2.147689 41 H 3.391951 3.871096 3.392890 2.145206 1.083341 42 H 8.609918 9.730026 9.774241 8.704876 7.438316 43 H 8.498978 9.723585 10.003623 9.119362 7.804335 31 32 33 34 35 31 C 0.000000 32 H 15.022052 0.000000 33 H 13.465082 4.165620 0.000000 34 H 10.046605 5.512322 6.079445 0.000000 35 H 9.808633 7.970362 7.032329 4.190594 0.000000 36 H 8.636678 6.876034 4.876316 3.972007 5.134112 37 H 6.623875 9.745224 9.775795 5.018202 7.497443 38 H 4.583469 11.782914 11.262609 6.929033 8.530651 39 H 2.674934 14.052406 13.153505 9.056132 9.862384 40 H 2.676019 13.196847 11.227999 8.489782 7.721788 41 H 4.597153 10.724809 8.921467 6.142257 5.904421 42 H 11.081872 5.194617 2.573165 4.781403 6.252558 43 H 11.366390 4.810913 3.530139 4.758663 7.315558 36 37 38 39 40 36 H 0.000000 37 H 5.551283 0.000000 38 H 6.588947 2.281076 0.000000 39 H 8.308912 4.708386 2.454778 0.000000 40 H 6.577780 6.321356 4.955820 4.301701 0.000000 41 H 4.180412 4.774907 4.295211 4.955047 2.476678 42 H 2.493515 7.494849 8.824133 10.685850 8.982467 43 H 3.218096 6.969066 8.504718 10.575884 9.575018 41 42 43 41 H 0.000000 42 H 6.643262 0.000000 43 H 7.204070 1.776959 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3249929 0.0642614 0.0618947 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.0093093643 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2862.9751882670 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ 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-94797.chk" B after Tr= -0.000003 0.000002 -0.000002 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36561243. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2472. Iteration 1 A*A^-1 deviation from orthogonality is 2.58D-15 for 2249 2166. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2472. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3254 241. Error on total polarization charges = 0.00838 SCF Done: E(RwB97XD) = -1754.31092692 A.U. after 2 cycles NFock= 2 Conv=0.82D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001649 -0.000000276 0.000000078 2 9 -0.000000326 -0.000002462 -0.000000178 3 9 -0.000001355 0.000001078 -0.000000118 4 8 0.000001461 0.000000517 0.000000163 5 1 0.000001627 0.000000631 0.000000153 6 7 0.000000395 0.000001776 0.000000145 7 7 0.000001168 0.000001333 0.000000163 8 7 0.000000524 0.000001725 0.000000157 9 7 -0.000000006 -0.000000023 -0.000000058 10 7 -0.000001632 -0.000001396 -0.000000210 11 6 0.000001152 0.000001403 0.000000177 12 6 0.000000008 0.000002058 0.000000079 13 6 0.000000363 0.000001797 0.000000175 14 6 0.000000545 0.000001058 0.000000086 15 6 -0.000000382 -0.000000129 -0.000000036 16 6 0.000000140 -0.000000802 -0.000000094 17 6 -0.000000168 -0.000001671 -0.000000043 18 6 -0.000001629 -0.000001359 -0.000000174 19 6 -0.000001850 -0.000000308 -0.000000189 20 6 -0.000000975 0.000000051 0.000000023 21 6 -0.000000006 0.000000628 0.000000031 22 6 0.000000498 0.000000159 0.000000085 23 6 0.000001350 -0.000000720 0.000000072 24 6 0.000000557 -0.000000374 0.000000013 25 6 0.000000044 -0.000000665 -0.000000017 26 6 0.000000578 -0.000000995 -0.000000002 27 6 0.000000146 -0.000001173 -0.000000069 28 6 -0.000000818 -0.000001010 -0.000000110 29 6 -0.000001345 -0.000000723 -0.000000154 30 6 -0.000000914 -0.000000494 -0.000000101 31 6 -0.000001255 -0.000001259 -0.000000188 32 1 0.000001625 0.000001074 0.000000204 33 1 -0.000000652 0.000002412 0.000000100 34 1 0.000000864 -0.000000945 -0.000000017 35 1 -0.000001893 -0.000001962 -0.000000233 36 1 -0.000000514 0.000001077 0.000000018 37 1 0.000001910 -0.000001053 0.000000101 38 1 0.000001337 -0.000001056 0.000000035 39 1 0.000000557 -0.000001418 -0.000000042 40 1 -0.000002091 -0.000000625 -0.000000205 41 1 -0.000001311 -0.000000283 -0.000000118 42 1 -0.000000295 0.000002101 0.000000099 43 1 0.000000922 0.000002303 0.000000199 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002462 RMS 0.000000964 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000217 RMS 0.000000045 Search for a local minimum. Step number 52 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 52 DE= 2.41D-11 DEPred=-6.83D-12 R=-3.53D+00 Trust test=-3.53D+00 RLast= 2.28D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 -1 ITU= -1 0 -1 -1 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 1 1 1 1 1 1 1 1 -1 1 0 Eigenvalues --- 0.00185 0.00270 0.00328 0.00932 0.01146 Eigenvalues --- 0.01206 0.01536 0.01588 0.01657 0.01812 Eigenvalues --- 0.01858 0.01906 0.01966 0.02054 0.02101 Eigenvalues --- 0.02118 0.02146 0.02156 0.02163 0.02195 Eigenvalues --- 0.02212 0.02220 0.02235 0.02253 0.02378 Eigenvalues --- 0.02450 0.02516 0.02537 0.02596 0.02805 Eigenvalues --- 0.03083 0.03386 0.04819 0.05217 0.05325 Eigenvalues --- 0.05690 0.05838 0.06522 0.06723 0.07110 Eigenvalues --- 0.07947 0.08233 0.09229 0.10027 0.12059 Eigenvalues --- 0.13072 0.15127 0.15849 0.15917 0.15957 Eigenvalues --- 0.15982 0.16000 0.16007 0.16019 0.16107 Eigenvalues --- 0.16568 0.17674 0.18872 0.20426 0.20760 Eigenvalues --- 0.22013 0.22496 0.22836 0.22936 0.23801 Eigenvalues --- 0.23954 0.24190 0.24610 0.24644 0.24991 Eigenvalues --- 0.25015 0.25229 0.25571 0.25981 0.28161 Eigenvalues --- 0.29010 0.30063 0.30443 0.31030 0.32383 Eigenvalues --- 0.33226 0.33883 0.34371 0.34776 0.34995 Eigenvalues --- 0.35128 0.35152 0.35271 0.35374 0.35405 Eigenvalues --- 0.35435 0.35469 0.35618 0.35733 0.35770 Eigenvalues --- 0.35985 0.36086 0.36675 0.40335 0.41673 Eigenvalues --- 0.42069 0.42546 0.44003 0.45816 0.46506 Eigenvalues --- 0.46621 0.47772 0.48148 0.48967 0.50180 Eigenvalues --- 0.50781 0.51221 0.51713 0.52323 0.53526 Eigenvalues --- 0.54838 0.56480 0.56912 0.58229 0.60579 Eigenvalues --- 0.64407 0.68242 1.28430 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 52 51 50 49 48 47 46 45 44 43 RFO step: Lambda=-3.09671682D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.85193600D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002359 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29304 -0.00000 0.00000 -0.00000 -0.00000 3.29304 R2 3.24018 0.00000 0.00000 0.00000 0.00000 3.24018 R3 2.53678 0.00000 0.00000 0.00000 0.00000 2.53678 R4 2.55221 0.00000 0.00000 -0.00000 -0.00000 2.55220 R5 1.84800 0.00000 0.00000 0.00000 0.00000 1.84800 R6 2.60080 0.00000 0.00000 0.00000 0.00000 2.60080 R7 2.55997 -0.00000 0.00000 -0.00000 -0.00000 2.55997 R8 2.49910 -0.00000 0.00000 0.00000 0.00000 2.49910 R9 2.55995 0.00000 0.00000 -0.00000 -0.00000 2.55995 R10 2.49648 -0.00000 0.00000 0.00000 0.00000 2.49648 R11 2.53354 0.00000 0.00000 -0.00000 -0.00000 2.53354 R12 2.74557 0.00000 0.00000 0.00000 0.00000 2.74557 R13 2.45942 -0.00000 0.00000 -0.00000 -0.00000 2.45942 R14 2.60205 0.00000 0.00000 -0.00000 -0.00000 2.60205 R15 2.19169 0.00000 0.00000 -0.00000 -0.00000 2.19169 R16 2.04129 -0.00000 0.00000 0.00000 0.00000 2.04129 R17 2.04008 0.00000 0.00000 0.00000 0.00000 2.04008 R18 2.86815 0.00000 0.00000 -0.00000 -0.00000 2.86815 R19 2.05300 -0.00000 0.00000 0.00000 0.00000 2.05300 R20 2.06547 -0.00000 0.00000 0.00000 0.00000 2.06547 R21 2.96816 0.00000 0.00000 -0.00001 -0.00001 2.96815 R22 2.77703 -0.00000 0.00000 0.00000 0.00000 2.77704 R23 2.79643 -0.00000 0.00000 0.00000 0.00000 2.79643 R24 2.77796 -0.00000 0.00000 0.00000 0.00000 2.77796 R25 2.99340 -0.00000 0.00000 -0.00000 -0.00000 2.99340 R26 2.54433 -0.00000 0.00000 -0.00000 -0.00000 2.54432 R27 2.04475 -0.00000 0.00000 -0.00000 -0.00000 2.04475 R28 2.73856 0.00000 0.00000 0.00000 0.00000 2.73856 R29 2.55135 0.00000 0.00000 -0.00000 -0.00000 2.55135 R30 2.05689 -0.00000 0.00000 -0.00000 -0.00000 2.05688 R31 2.52421 0.00000 0.00000 -0.00000 -0.00000 2.52421 R32 2.79142 -0.00000 0.00000 -0.00000 -0.00000 2.79141 R33 2.05062 -0.00000 0.00000 -0.00000 -0.00000 2.05062 R34 2.58393 0.00000 0.00000 0.00000 0.00000 2.58393 R35 2.04105 0.00000 0.00000 0.00000 0.00000 2.04105 R36 2.78904 0.00000 0.00000 0.00000 0.00000 2.78904 R37 2.64643 0.00000 0.00000 -0.00000 -0.00000 2.64643 R38 2.64541 0.00000 0.00000 -0.00000 -0.00000 2.64541 R39 2.61821 -0.00000 0.00000 0.00000 0.00000 2.61821 R40 2.04914 -0.00000 0.00000 0.00000 0.00000 2.04914 R41 2.64493 0.00000 0.00000 -0.00000 -0.00000 2.64493 R42 2.04840 0.00000 0.00000 0.00000 0.00000 2.04840 R43 2.64376 0.00000 0.00000 -0.00000 -0.00000 2.64376 R44 2.71260 -0.00000 0.00000 0.00000 0.00000 2.71260 R45 2.61927 -0.00000 0.00000 0.00000 0.00000 2.61927 R46 2.04860 -0.00000 0.00000 0.00000 0.00000 2.04860 R47 2.04722 -0.00000 0.00000 0.00000 0.00000 2.04722 A1 1.55382 0.00000 0.00000 -0.00000 -0.00000 1.55382 A2 1.86579 -0.00000 0.00000 -0.00000 -0.00000 1.86579 A3 1.79398 -0.00000 0.00000 -0.00000 -0.00000 1.79398 A4 1.79334 -0.00000 0.00000 0.00000 0.00000 1.79334 A5 1.90975 -0.00000 0.00000 0.00000 0.00000 1.90975 A6 2.09552 0.00000 0.00000 0.00000 0.00000 2.09552 A7 2.27767 -0.00000 0.00000 -0.00000 -0.00000 2.27767 A8 1.94989 0.00000 0.00000 0.00000 0.00000 1.94989 A9 2.00092 0.00000 0.00000 -0.00000 -0.00000 2.00092 A10 2.15845 -0.00000 0.00000 -0.00000 -0.00000 2.15845 A11 2.12382 -0.00000 0.00000 0.00000 0.00000 2.12382 A12 1.92676 -0.00000 0.00000 0.00000 0.00000 1.92676 A13 2.21229 0.00000 0.00000 -0.00000 -0.00000 2.21229 A14 2.14413 -0.00000 0.00000 0.00000 0.00000 2.14413 A15 1.92572 0.00000 0.00000 0.00000 0.00000 1.92572 A16 1.88882 -0.00000 0.00000 -0.00000 -0.00000 1.88882 A17 1.90501 -0.00000 0.00000 0.00000 0.00000 1.90501 A18 1.96050 0.00000 0.00000 -0.00000 -0.00000 1.96050 A19 1.87661 -0.00000 0.00000 0.00000 0.00000 1.87661 A20 1.90664 0.00000 0.00000 -0.00000 -0.00000 1.90664 A21 1.97503 -0.00000 0.00000 -0.00000 -0.00000 1.97503 A22 2.00789 -0.00000 0.00000 0.00000 0.00000 2.00789 A23 2.00664 -0.00000 0.00000 -0.00000 -0.00000 2.00664 A24 2.11579 0.00000 0.00000 0.00000 0.00000 2.11579 A25 2.11004 0.00000 0.00000 -0.00000 -0.00000 2.11003 A26 2.02853 -0.00000 0.00000 0.00000 0.00000 2.02854 A27 2.16575 -0.00000 0.00000 0.00000 0.00000 2.16575 A28 1.94870 0.00000 0.00000 -0.00000 -0.00000 1.94870 A29 2.07590 -0.00000 0.00000 -0.00000 -0.00000 2.07590 A30 2.09365 -0.00000 0.00000 0.00000 0.00000 2.09365 A31 2.09916 0.00000 0.00000 -0.00000 -0.00000 2.09915 A32 2.08197 -0.00000 0.00000 -0.00000 -0.00000 2.08197 A33 2.10193 -0.00000 0.00000 0.00000 0.00000 2.10193 A34 2.10913 0.00000 0.00000 0.00000 0.00000 2.10913 A35 2.07591 -0.00000 0.00000 -0.00000 -0.00000 2.07591 A36 2.08196 0.00000 0.00000 -0.00000 -0.00000 2.08196 A37 2.03346 -0.00000 0.00000 -0.00000 -0.00000 2.03346 A38 2.06421 0.00000 0.00000 0.00000 0.00000 2.06421 A39 2.16991 0.00000 0.00000 0.00000 0.00000 2.16992 A40 2.13159 -0.00000 0.00000 0.00001 0.00001 2.13160 A41 2.06231 0.00000 0.00000 0.00000 0.00000 2.06231 A42 2.11704 -0.00000 0.00000 0.00000 0.00000 2.11704 A43 2.09820 -0.00000 0.00000 -0.00001 -0.00001 2.09819 A44 2.19272 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A63 2.07341 0.00000 0.00000 -0.00000 -0.00000 2.07341 A64 2.08894 0.00000 0.00000 0.00000 0.00000 2.08894 A65 2.09960 -0.00000 0.00000 -0.00000 -0.00000 2.09960 A66 2.09463 0.00000 0.00000 -0.00000 -0.00000 2.09463 A67 2.09625 -0.00000 0.00000 -0.00000 -0.00000 2.09625 A68 2.09265 -0.00000 0.00000 0.00000 0.00000 2.09265 A69 2.09428 0.00000 0.00000 0.00000 0.00000 2.09428 A70 2.08913 0.00000 0.00000 0.00000 0.00000 2.08913 A71 2.09442 0.00000 0.00000 -0.00000 -0.00000 2.09442 A72 2.09963 -0.00000 0.00000 -0.00000 -0.00000 2.09963 A73 2.10754 -0.00000 0.00000 0.00000 0.00000 2.10754 A74 2.07912 -0.00000 0.00000 -0.00000 -0.00000 2.07912 A75 2.09653 0.00000 0.00000 0.00000 0.00000 2.09653 A76 3.14130 0.00000 0.00000 -0.00000 -0.00000 3.14130 A77 3.14161 -0.00000 0.00000 -0.00000 -0.00000 3.14161 D1 0.00755 0.00000 0.00000 0.00000 0.00000 0.00755 D2 3.13403 0.00000 0.00000 0.00000 0.00000 3.13403 D3 -0.00857 0.00000 0.00000 0.00000 0.00000 -0.00857 D4 3.12222 -0.00000 0.00000 -0.00000 -0.00000 3.12222 D5 -0.84982 -0.00000 0.00000 -0.00002 -0.00002 -0.84983 D6 1.68634 0.00000 0.00000 -0.00002 -0.00002 1.68633 D7 2.90928 -0.00000 0.00000 -0.00001 -0.00001 2.90927 D8 -0.00811 -0.00000 0.00000 0.00000 0.00000 -0.00811 D9 3.13417 -0.00000 0.00000 0.00000 0.00000 3.13417 D10 0.00724 0.00000 0.00000 -0.00000 -0.00000 0.00724 D11 -3.13090 -0.00000 0.00000 0.00000 0.00000 -3.13090 D12 -0.00063 0.00000 0.00000 -0.00000 -0.00000 -0.00063 D13 3.11945 0.00000 0.00000 0.00001 0.00001 3.11946 D14 0.00553 0.00000 0.00000 0.00000 0.00000 0.00553 D15 -3.13674 -0.00000 0.00000 0.00000 0.00000 -3.13673 D16 -0.00442 -0.00000 0.00000 0.00000 0.00000 -0.00442 D17 3.13389 0.00000 0.00000 -0.00000 -0.00000 3.13389 D18 -3.12153 -0.00000 0.00000 -0.00001 -0.00001 -3.12154 D19 0.01678 0.00000 0.00000 -0.00001 -0.00001 0.01677 D20 -0.84183 0.00000 0.00000 0.00003 0.00003 -0.84180 D21 -2.99326 0.00000 0.00000 0.00003 0.00003 -2.99323 D22 1.21666 0.00000 0.00000 0.00003 0.00003 1.21668 D23 2.27308 0.00000 0.00000 0.00004 0.00004 2.27312 D24 0.12165 0.00000 0.00000 0.00004 0.00004 0.12169 D25 -1.95162 0.00000 0.00000 0.00004 0.00004 -1.95158 D26 -0.00427 -0.00000 0.00000 -0.00000 -0.00000 -0.00427 D27 -3.13171 -0.00000 0.00000 -0.00000 -0.00000 -3.13171 D28 -0.00262 0.00000 0.00000 0.00000 0.00000 -0.00262 D29 -3.13488 0.00000 0.00000 0.00000 0.00000 -3.13488 D30 1.17193 -0.00000 0.00000 0.00000 0.00000 1.17194 D31 -1.32245 -0.00000 0.00000 -0.00000 -0.00000 -1.32245 D32 -2.62783 -0.00000 0.00000 -0.00000 -0.00000 -2.62784 D33 -3.00211 0.00000 0.00000 0.00000 0.00000 -3.00211 D34 0.78669 0.00000 0.00000 -0.00000 -0.00000 0.78669 D35 -0.51869 -0.00000 0.00000 -0.00000 -0.00000 -0.51870 D36 -0.90393 0.00000 0.00000 0.00000 0.00000 -0.90393 D37 2.88488 0.00000 0.00000 -0.00000 -0.00000 2.88488 D38 1.57949 -0.00000 0.00000 -0.00000 -0.00000 1.57949 D39 -0.03445 0.00000 0.00000 0.00001 0.00001 -0.03445 D40 -2.58444 0.00000 0.00000 0.00000 0.00000 -2.58444 D41 2.44869 0.00000 0.00000 0.00001 0.00001 2.44870 D42 -0.10131 0.00000 0.00000 0.00000 0.00000 -0.10130 D43 0.07857 -0.00000 0.00000 -0.00000 -0.00000 0.07857 D44 2.67211 0.00000 0.00000 -0.00000 -0.00000 2.67211 D45 -2.39381 0.00000 0.00000 0.00000 0.00000 -2.39380 D46 0.19973 0.00000 0.00000 0.00000 0.00000 0.19974 D47 -2.89633 -0.00000 0.00000 -0.00002 -0.00002 -2.89635 D48 0.26216 -0.00000 0.00000 -0.00002 -0.00002 0.26214 D49 -0.27479 -0.00000 0.00000 -0.00001 -0.00001 -0.27481 D50 2.88370 -0.00000 0.00000 -0.00001 -0.00001 2.88368 D51 2.28131 -0.00000 0.00000 -0.00002 -0.00002 2.28128 D52 -0.84339 -0.00000 0.00000 -0.00002 -0.00002 -0.84341 D53 0.05889 0.00000 0.00000 0.00003 0.00003 0.05892 D54 3.08812 0.00000 0.00000 0.00002 0.00002 3.08814 D55 -2.51433 0.00000 0.00000 0.00002 0.00002 -2.51431 D56 0.51490 0.00000 0.00000 0.00001 0.00001 0.51491 D57 1.21945 0.00000 0.00000 0.00003 0.00003 1.21948 D58 -2.03451 0.00000 0.00000 0.00002 0.00002 -2.03448 D59 -0.22433 -0.00000 0.00000 0.00001 0.00001 -0.22432 D60 -2.56577 0.00000 0.00000 0.00001 0.00001 -2.56577 D61 2.28271 -0.00000 0.00000 -0.00000 -0.00000 2.28271 D62 -0.05874 -0.00000 0.00000 -0.00000 -0.00000 -0.05874 D63 3.13203 0.00000 0.00000 0.00000 0.00000 3.13204 D64 -0.20394 -0.00000 0.00000 0.00001 0.00001 -0.20393 D65 -0.02665 -0.00000 0.00000 0.00000 0.00000 -0.02665 D66 2.92057 -0.00000 0.00000 0.00000 0.00000 2.92057 D67 -2.83769 -0.00000 0.00000 0.00000 0.00000 -2.83768 D68 0.48450 0.00000 0.00000 0.00001 0.00001 0.48450 D69 0.49456 0.00000 0.00000 0.00000 0.00000 0.49456 D70 -2.46645 0.00000 0.00000 0.00001 0.00001 -2.46644 D71 -0.25981 -0.00000 0.00000 -0.00000 -0.00000 -0.25982 D72 2.68904 -0.00000 0.00000 -0.00001 -0.00001 2.68903 D73 2.77082 0.00000 0.00000 -0.00001 -0.00001 2.77080 D74 -0.25483 0.00000 0.00000 -0.00001 -0.00001 -0.25483 D75 -0.06910 0.00000 0.00000 0.00001 0.00001 -0.06909 D76 3.05657 0.00000 0.00000 0.00001 0.00001 3.05658 D77 1.26328 0.00000 0.00000 0.00001 0.00001 1.26328 D78 -1.89424 0.00000 0.00000 0.00001 0.00001 -1.89424 D79 -2.68462 0.00000 0.00000 0.00001 0.00001 -2.68461 D80 0.44104 0.00000 0.00000 0.00001 0.00001 0.44105 D81 0.00825 -0.00000 0.00000 -0.00000 -0.00000 0.00825 D82 3.13969 -0.00000 0.00000 -0.00000 -0.00000 3.13969 D83 -3.12139 0.00000 0.00000 0.00000 0.00000 -3.12139 D84 0.01005 -0.00000 0.00000 -0.00000 -0.00000 0.01005 D85 -2.95309 -0.00000 0.00000 -0.00000 -0.00000 -2.95309 D86 0.18897 -0.00000 0.00000 -0.00000 -0.00000 0.18897 D87 0.19908 0.00000 0.00000 -0.00000 -0.00000 0.19908 D88 -2.94204 0.00000 0.00000 -0.00000 -0.00000 -2.94205 D89 -3.13228 0.00000 0.00000 0.00000 0.00000 -3.13228 D90 0.02182 0.00000 0.00000 0.00000 0.00000 0.02182 D91 0.00885 0.00000 0.00000 0.00000 0.00000 0.00885 D92 -3.12023 -0.00000 0.00000 -0.00000 -0.00000 -3.12023 D93 3.13425 -0.00000 0.00000 -0.00000 -0.00000 3.13425 D94 -0.00632 -0.00000 0.00000 -0.00000 -0.00000 -0.00632 D95 -0.00689 -0.00000 0.00000 -0.00000 -0.00000 -0.00689 D96 3.13573 0.00000 0.00000 0.00000 0.00000 3.13573 D97 -0.00478 -0.00000 0.00000 0.00000 0.00000 -0.00478 D98 -3.14010 -0.00000 0.00000 -0.00000 -0.00000 -3.14010 D99 3.12451 0.00000 0.00000 0.00000 0.00000 3.12451 D100 -0.01082 0.00000 0.00000 0.00000 0.00000 -0.01082 D101 -0.00135 -0.00000 0.00000 -0.00000 -0.00000 -0.00135 D102 -3.13954 -0.00000 0.00000 -0.00000 -0.00000 -3.13954 D103 3.13399 0.00000 0.00000 0.00000 0.00000 3.13399 D104 -0.00420 -0.00000 0.00000 -0.00000 -0.00000 -0.00420 D105 0.00328 0.00000 0.00000 0.00000 0.00000 0.00328 D106 -3.14003 -0.00000 0.00000 -0.00000 -0.00000 -3.14003 D107 3.14146 0.00000 0.00000 0.00000 0.00000 3.14146 D108 -0.00185 0.00000 0.00000 0.00000 0.00000 -0.00185 D109 0.00090 -0.00000 0.00000 -0.00000 -0.00000 0.00090 D110 3.14146 -0.00000 0.00000 -0.00000 -0.00000 3.14146 D111 -3.13897 0.00000 0.00000 0.00000 0.00000 -3.13897 D112 0.00159 -0.00000 0.00000 -0.00000 -0.00000 0.00159 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000162 0.000006 NO RMS Displacement 0.000024 0.000004 NO Predicted change in Energy=-1.716774D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.698704 5.255583 7.297052 2 9 0 -1.098363 8.020921 3.889363 3 9 0 3.916399 9.708257 4.006301 4 8 0 3.114784 5.639105 4.848429 5 1 0 3.293392 5.419493 3.912378 6 7 0 5.245576 7.458524 0.932328 7 7 0 4.379110 6.034027 2.446577 8 7 0 4.970311 7.082076 3.068830 9 7 0 2.057568 7.509872 8.469818 10 7 0 -0.507810 9.397730 15.390420 11 6 0 4.568086 6.309428 1.168416 12 6 0 5.475861 7.918165 2.150777 13 6 0 4.955349 7.170340 4.518964 14 6 0 3.553397 6.928318 5.047684 15 6 0 2.441497 8.032676 4.942347 16 6 0 1.081360 7.560706 4.600143 17 6 0 0.136001 8.437713 4.212915 18 6 0 0.376398 9.857427 4.376480 19 6 0 1.664982 10.258643 4.339160 20 6 0 2.680478 9.398543 4.454198 21 6 0 3.101113 7.551011 6.299584 22 6 0 2.320501 6.882241 7.360420 23 6 0 1.044275 5.475787 8.866508 24 6 0 1.333904 6.725471 9.339876 25 6 0 0.939471 7.282814 10.648335 26 6 0 0.403420 6.470791 11.655543 27 6 0 0.027342 7.009771 12.875245 28 6 0 0.189700 8.380503 13.107005 29 6 0 0.730798 9.201263 12.111610 30 6 0 1.101335 8.651359 10.894457 31 6 0 -0.196051 8.943309 14.369918 32 1 0 4.204342 5.657474 0.387722 33 1 0 5.989732 8.831425 2.410295 34 1 0 0.851252 6.506426 4.679783 35 1 0 -0.454196 10.488490 4.687305 36 1 0 3.741263 8.326359 6.707725 37 1 0 0.481705 4.685442 9.341306 38 1 0 0.286226 5.404472 11.497249 39 1 0 -0.385502 6.374027 13.650080 40 1 0 0.857141 10.262480 12.293466 41 1 0 1.520912 9.280582 10.118789 42 1 0 5.341399 8.145019 4.803970 43 1 0 5.601838 6.391934 4.932229 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.204135 0.000000 3 F 5.964354 5.292317 0.000000 4 O 2.854492 4.933909 4.231993 0.000000 5 H 3.745119 5.104455 4.334795 0.977917 0.000000 6 N 7.612027 7.021816 4.034515 4.815227 4.104798 7 N 5.596218 6.002673 4.018308 2.742877 1.924839 8 N 5.649544 6.195442 2.981007 2.948240 2.507550 9 N 2.566316 5.585842 5.311416 4.210930 5.164030 10 N 9.355677 11.598219 12.217538 11.763674 12.728745 11 C 6.848659 6.514707 4.475524 4.012969 3.153753 12 C 6.916676 6.801004 3.013190 4.248074 3.756297 13 C 4.689329 6.145512 2.789849 2.416798 2.489079 14 C 3.361188 4.916743 2.990704 1.376283 1.906062 15 C 3.715996 3.693173 2.420556 2.488236 2.935181 16 C 3.601115 2.338417 3.605839 2.808739 3.154505 17 C 4.698925 1.342407 3.993543 4.136331 4.378252 18 C 5.608494 2.405195 3.562428 5.051311 5.330994 19 C 5.812132 3.584102 2.341496 4.868410 5.123595 20 C 5.119553 4.061591 1.350569 3.804920 4.062274 21 C 2.868917 4.864728 3.252314 2.400296 3.206102 22 C 1.742603 5.003345 4.667266 2.913138 3.869773 23 C 1.714631 5.986700 7.055814 4.523122 5.441057 24 C 2.542987 6.107553 6.634254 4.952254 5.916326 25 C 3.989636 7.097977 7.672125 6.408797 7.374688 26 C 4.706477 8.060509 9.018488 7.374279 8.331493 27 C 6.081682 9.112393 10.053097 8.708662 9.671042 28 C 6.767405 9.314146 9.923409 9.180166 10.146016 29 C 6.299619 8.505550 8.723597 8.433632 9.385951 30 C 4.982917 7.369360 7.515871 7.048553 7.999969 31 C 8.198467 10.559688 11.175955 10.608400 11.573834 32 H 7.360610 6.779827 5.439289 4.591882 3.648241 33 H 7.421588 7.285990 2.759488 4.939711 4.600846 34 H 3.022066 2.592191 4.483350 2.429869 2.781075 35 H 6.231298 2.672183 4.491618 6.023297 6.351350 36 H 3.734838 5.608782 3.039409 3.327280 4.057637 37 H 2.446451 6.583747 8.092471 5.294197 6.157734 38 H 4.433838 8.163506 9.370968 7.229288 8.159262 39 H 6.779070 9.924315 11.073659 9.500588 10.453145 40 H 7.123299 8.915017 8.851177 9.049924 9.981607 41 H 4.918783 6.874089 6.579041 6.601324 7.521252 42 H 5.275749 6.505570 2.260666 3.352522 3.523884 43 H 4.702993 6.973798 3.833541 2.599849 2.704563 6 7 8 9 10 6 N 0.000000 7 N 2.252311 0.000000 8 N 2.186807 1.354667 0.000000 9 N 8.184117 6.621714 6.151239 0.000000 10 N 15.681148 14.238664 13.681873 7.618393 0.000000 11 C 1.354677 1.321081 2.090537 7.813721 15.413232 12 C 1.322467 2.200077 1.340690 7.195951 14.604163 13 C 3.609880 2.432704 1.452894 4.911381 12.369152 14 C 4.481154 2.871814 2.438677 3.779777 11.382601 15 C 4.926739 3.738691 3.287644 3.586610 10.941847 16 C 5.550135 4.224186 4.206893 3.991234 11.060299 17 C 6.150514 5.186678 5.149489 4.761778 11.237115 18 C 6.428516 5.862134 5.524179 5.009267 11.058934 19 C 5.680477 5.366166 4.757049 4.977168 11.295687 20 C 4.769378 4.270346 3.539576 4.481105 11.391495 21 C 5.780545 4.333610 3.761857 2.408442 9.953794 22 C 7.085797 5.394737 5.047689 1.301467 8.877383 23 C 9.194204 7.255913 7.183800 2.306864 7.768657 24 C 9.301904 7.567625 7.257867 1.376944 6.866000 25 C 10.628932 8.981059 8.587017 2.459194 5.390256 26 C 11.807177 10.040016 9.744834 3.736942 4.831834 27 C 13.040882 11.342269 10.981982 4.876444 3.509251 28 C 13.214941 11.691956 11.193976 5.074489 2.595237 29 C 12.181818 10.805296 10.209617 4.228921 3.510462 30 C 10.855487 9.431909 8.869727 2.845391 4.833229 31 C 14.573425 13.098171 12.564636 6.476475 1.159791 32 H 2.150476 2.100291 3.131220 8.565062 16.163999 33 H 2.150119 3.228136 2.129111 7.343449 14.526611 34 H 5.853203 4.201922 4.460178 4.102007 11.176960 35 H 7.467793 6.944346 6.606693 5.430334 10.758686 36 H 6.030862 4.880473 4.037369 2.570302 9.725824 37 H 10.054619 8.034036 8.076843 3.349663 7.731531 38 H 11.850394 9.953025 9.787403 4.090930 5.633239 39 H 13.950856 12.179310 11.880610 5.838994 3.490920 40 H 12.497839 11.280305 10.589005 4.861909 3.493138 41 H 10.078893 8.807511 8.150687 2.478411 5.649737 42 H 3.933200 3.307505 2.068397 4.962399 12.159583 43 H 4.154966 2.793139 2.085036 5.130903 12.479438 11 12 13 14 15 11 C 0.000000 12 C 2.092157 0.000000 13 C 3.480993 2.537417 0.000000 14 C 4.057257 3.614932 1.517758 0.000000 15 C 4.662029 4.124723 2.691157 1.570677 0.000000 16 C 5.049723 5.043690 3.894454 2.590594 1.479809 17 C 5.782901 5.747734 4.992596 3.828016 2.451823 18 C 6.360049 5.892284 5.311076 4.373045 2.813282 19 C 5.837630 4.978921 4.516244 3.893480 2.433462 20 C 4.888973 3.912982 3.184983 2.686303 1.470032 21 C 5.479272 4.794458 2.598789 1.469544 1.584041 22 C 6.612160 6.178172 3.885781 2.621241 2.680525 23 C 8.507222 8.408639 6.088444 4.794680 4.887632 24 C 8.798056 8.382212 6.045988 4.836343 4.719514 25 C 10.197215 9.653548 7.328650 6.190765 5.947829 26 C 11.284959 10.870378 8.493538 7.334541 7.187506 27 C 12.576116 12.063405 9.702498 8.585477 8.354960 28 C 12.883692 12.173585 9.895977 8.853020 8.476627 29 C 11.951610 11.107662 8.922990 7.939295 7.462601 30 C 10.587676 9.804386 7.595640 6.570102 6.132407 31 C 14.279846 13.510326 11.257071 10.248054 9.831837 32 H 1.080203 3.136216 4.463176 4.873809 5.430821 33 H 3.150208 1.079563 2.876741 4.063664 4.431621 34 H 5.116968 5.456728 4.160560 2.759516 2.219743 35 H 7.420946 6.943062 6.348356 5.372662 3.805405 36 H 5.952780 4.892977 2.757001 2.178428 2.211832 37 H 9.280732 9.332513 7.031586 5.735938 5.864777 38 H 11.217757 10.982145 8.579946 7.388735 7.383725 39 H 13.428855 12.998996 10.608302 9.477520 9.304174 40 H 12.375963 11.388701 9.316626 8.419489 7.843542 41 H 9.910711 8.999278 6.899748 5.948130 5.403730 42 H 4.145438 2.666266 1.086399 2.176399 2.905375 43 H 3.904067 3.175173 1.093001 2.120648 3.560883 16 17 18 19 20 16 C 0.000000 17 C 1.346399 0.000000 18 C 2.412867 1.449184 0.000000 19 C 2.772650 2.381072 1.350116 0.000000 20 C 2.440518 2.730527 2.350617 1.335754 0.000000 21 C 2.639621 3.732602 4.054868 3.638270 2.644950 22 C 3.100793 4.135011 4.640600 4.577970 3.861021 23 C 4.748698 5.590518 6.309135 6.614973 6.126472 24 C 4.819385 5.536467 5.946534 6.131890 5.729610 25 C 6.056235 6.587411 6.803076 7.013388 6.773090 26 C 7.171206 7.702792 8.028374 8.334796 8.100377 27 C 8.360132 8.779908 8.969949 9.279105 9.146551 28 C 8.592661 8.894436 8.856535 9.087297 9.061537 29 C 7.696523 7.957774 7.770996 7.899477 7.904185 30 C 6.388139 6.754296 6.668145 6.772960 6.672999 31 C 9.949467 10.174999 10.051473 10.286382 10.334562 32 H 5.578512 6.238047 6.942835 6.575178 5.731839 33 H 5.522887 6.137640 6.035568 4.945800 3.930690 34 H 1.082034 2.111733 3.398042 3.854518 3.429475 35 H 3.307181 2.186107 1.088457 2.159849 3.326936 36 H 3.478967 4.385703 4.370491 3.695236 2.711684 37 H 5.577218 6.363917 7.170078 7.581700 7.136649 38 H 7.269915 7.892062 8.398946 8.757979 8.443319 39 H 9.244525 9.674236 9.935503 10.295045 10.154417 40 H 8.157026 8.315354 7.941904 7.995224 8.094756 41 H 5.797123 6.124357 5.883602 5.863572 5.783261 42 H 4.304754 5.247017 5.269376 4.266087 2.962121 43 H 4.680922 5.880306 6.294737 5.549955 4.219307 21 22 23 24 25 21 C 0.000000 22 C 1.477153 0.000000 23 C 3.889246 2.423874 0.000000 24 C 3.612191 2.217250 1.367359 0.000000 25 C 4.863771 3.588606 2.539929 1.475897 0.000000 26 C 6.093498 4.721501 3.029759 2.508580 1.400429 27 C 7.278759 5.973955 4.411035 3.779783 2.421912 28 C 7.450192 6.309385 5.210517 4.270783 2.795020 29 C 6.490098 5.520763 4.950568 3.765075 2.421810 30 C 5.130569 4.135887 3.768300 2.485931 1.399889 31 C 8.828368 7.727490 6.621906 5.706215 4.230465 32 H 6.304975 7.325806 9.050351 9.461559 10.889504 33 H 5.011003 6.462686 8.797758 8.609929 9.786145 34 H 2.962564 3.079894 4.316033 4.690139 6.019483 35 H 4.885535 5.277264 6.696144 6.245321 6.910322 36 H 1.085143 2.128392 4.478822 3.909788 4.946456 37 H 4.932024 3.482960 1.080076 2.210874 2.943504 38 H 6.288637 4.841016 2.738708 2.738052 2.162304 39 H 8.220193 6.865898 5.072835 4.653786 3.404691 40 H 6.950834 6.156491 5.889947 4.632647 3.404650 41 H 4.480489 3.741655 4.033838 2.677736 2.146991 42 H 2.758367 4.154019 6.488011 6.216879 7.367291 43 H 3.076807 4.111409 6.090095 6.144417 7.430020 26 27 28 29 30 26 C 0.000000 27 C 1.385499 0.000000 28 C 2.408199 1.399635 0.000000 29 C 2.787589 2.425000 1.399015 0.000000 30 C 2.412719 2.787793 2.408279 1.386057 0.000000 31 C 3.720289 2.454083 1.435446 2.454699 3.721193 32 H 11.919408 13.236853 13.612950 12.730809 11.357090 33 H 11.056857 12.181285 12.176342 11.041227 9.793358 34 H 6.990211 8.252138 8.658400 7.906245 6.579168 35 H 8.089114 8.909306 8.703422 7.627678 6.657587 36 H 6.250218 7.318806 7.318970 6.247426 4.960199 37 H 2.923917 4.254136 5.283865 5.303703 4.304035 38 H 1.084356 2.131403 3.384877 3.871783 3.401476 39 H 2.147077 1.083965 2.156788 3.406798 3.871741 40 H 3.871655 3.406926 2.156191 1.084074 2.147689 41 H 3.391951 3.871096 3.392890 2.145206 1.083341 42 H 8.609921 9.730030 9.774244 8.704878 7.438317 43 H 8.498983 9.723592 10.003630 9.119368 7.804338 31 32 33 34 35 31 C 0.000000 32 H 15.022050 0.000000 33 H 13.465104 4.165620 0.000000 34 H 10.046590 5.512324 6.079488 0.000000 35 H 9.808528 7.970389 7.032414 4.190594 0.000000 36 H 8.636682 6.876033 4.876332 3.972010 5.134081 37 H 6.623875 9.745232 9.775810 5.018202 7.497400 38 H 4.583469 11.782922 11.262626 6.929027 8.530581 39 H 2.674934 14.052411 13.153524 9.056121 9.862295 40 H 2.676019 13.196839 11.228022 8.489767 7.721682 41 H 4.597153 10.724802 8.921490 6.142245 5.904330 42 H 11.081877 5.194615 2.573163 4.781405 6.252550 43 H 11.366398 4.810922 3.530118 4.758666 7.315552 36 37 38 39 40 36 H 0.000000 37 H 5.551283 0.000000 38 H 6.588949 2.281076 0.000000 39 H 8.308916 4.708386 2.454778 0.000000 40 H 6.577783 6.321356 4.955820 4.301700 0.000000 41 H 4.180414 4.774908 4.295211 4.955047 2.476678 42 H 2.493512 7.494847 8.824136 10.685854 8.982470 43 H 3.218093 6.969064 8.504723 10.575892 9.575024 41 42 43 41 H 0.000000 42 H 6.643262 0.000000 43 H 7.204072 1.776960 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3249936 0.0642615 0.0618947 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.0097382064 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2862.9756170977 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ 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-94797.chk" B after Tr= 0.000021 -0.000018 0.000012 Rot= 1.000000 0.000000 -0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36561243. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2126. Iteration 1 A*A^-1 deviation from orthogonality is 1.93D-15 for 2873 1867. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2126. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 1807 1314. Error on total polarization charges = 0.00838 SCF Done: E(RwB97XD) = -1754.31092692 A.U. after 4 cycles NFock= 4 Conv=0.62D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001523 -0.000000287 0.000000117 2 9 0.000000032 -0.000002370 -0.000000158 3 9 -0.000001301 0.000001047 0.000000009 4 8 0.000001403 0.000000598 0.000000002 5 1 0.000001670 0.000000633 0.000000301 6 7 0.000000363 0.000001906 0.000000219 7 7 0.000001330 0.000001184 0.000000203 8 7 0.000000660 0.000001774 0.000000234 9 7 0.000000036 0.000000131 0.000000100 10 7 -0.000001604 -0.000001379 -0.000000119 11 6 0.000001154 0.000001343 0.000000170 12 6 -0.000000261 0.000002207 -0.000000092 13 6 0.000000507 0.000001859 0.000000021 14 6 0.000000596 0.000000562 0.000000178 15 6 -0.000000084 0.000000428 -0.000000080 16 6 0.000000175 -0.000000968 0.000000053 17 6 -0.000000976 -0.000001510 -0.000000198 18 6 -0.000001413 -0.000001381 -0.000000228 19 6 -0.000001464 -0.000000561 -0.000000152 20 6 -0.000001478 0.000000209 -0.000000071 21 6 0.000000202 0.000000655 -0.000000093 22 6 0.000000416 0.000000088 0.000000003 23 6 0.000001336 -0.000000723 0.000000073 24 6 0.000000462 -0.000000563 0.000000021 25 6 0.000000031 -0.000000709 -0.000000081 26 6 0.000000536 -0.000001049 0.000000016 27 6 0.000000099 -0.000001313 -0.000000038 28 6 -0.000000796 -0.000001013 -0.000000079 29 6 -0.000001261 -0.000000620 -0.000000248 30 6 -0.000000902 -0.000000408 -0.000000066 31 6 -0.000001278 -0.000001290 -0.000000292 32 1 0.000001631 0.000001053 0.000000244 33 1 -0.000000705 0.000002406 0.000000139 34 1 0.000000843 -0.000001134 0.000000041 35 1 -0.000001990 -0.000001966 -0.000000344 36 1 -0.000000505 0.000001048 0.000000043 37 1 0.000001965 -0.000000971 0.000000075 38 1 0.000001329 -0.000001003 0.000000050 39 1 0.000000573 -0.000001400 -0.000000072 40 1 -0.000002068 -0.000000634 -0.000000197 41 1 -0.000001322 -0.000000287 -0.000000079 42 1 -0.000000300 0.000002081 0.000000107 43 1 0.000000834 0.000002323 0.000000265 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002406 RMS 0.000000968 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000276 RMS 0.000000080 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 53 DE= 1.50D-11 DEPred=-1.72D-11 R=-8.74D-01 Trust test=-8.74D-01 RLast= 1.24D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 ITU= -1 -1 0 -1 -1 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 1 1 1 1 1 1 1 1 -1 1 0 Eigenvalues --- 0.00181 0.00223 0.00347 0.00939 0.01149 Eigenvalues --- 0.01242 0.01535 0.01590 0.01654 0.01812 Eigenvalues --- 0.01858 0.01896 0.01969 0.02049 0.02101 Eigenvalues --- 0.02120 0.02152 0.02157 0.02164 0.02195 Eigenvalues --- 0.02212 0.02220 0.02239 0.02251 0.02387 Eigenvalues --- 0.02454 0.02509 0.02532 0.02594 0.02762 Eigenvalues --- 0.03173 0.03379 0.04879 0.05222 0.05311 Eigenvalues --- 0.05698 0.05862 0.06540 0.06876 0.07113 Eigenvalues --- 0.07939 0.08250 0.09228 0.10161 0.12163 Eigenvalues --- 0.12998 0.15096 0.15843 0.15886 0.15959 Eigenvalues --- 0.15978 0.16000 0.16007 0.16013 0.16105 Eigenvalues --- 0.16581 0.17731 0.18879 0.20371 0.20781 Eigenvalues --- 0.22000 0.22551 0.22795 0.22954 0.23799 Eigenvalues --- 0.23954 0.24175 0.24603 0.24641 0.24994 Eigenvalues --- 0.25016 0.25233 0.25461 0.25984 0.28158 Eigenvalues --- 0.29103 0.29883 0.30443 0.30901 0.32463 Eigenvalues --- 0.33190 0.33863 0.34358 0.34793 0.34986 Eigenvalues --- 0.35144 0.35156 0.35272 0.35379 0.35401 Eigenvalues --- 0.35431 0.35470 0.35613 0.35705 0.35771 Eigenvalues --- 0.35985 0.36091 0.36664 0.40327 0.41762 Eigenvalues --- 0.42073 0.42545 0.43832 0.45815 0.46490 Eigenvalues --- 0.46623 0.47801 0.48209 0.48980 0.50229 Eigenvalues --- 0.50605 0.51217 0.51595 0.52331 0.53578 Eigenvalues --- 0.54858 0.56387 0.56927 0.58207 0.60629 Eigenvalues --- 0.64414 0.68290 1.28384 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 53 52 51 50 49 48 47 46 45 44 RFO step: Lambda=-1.22467105D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.33979 0.66021 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002131 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29304 0.00000 0.00000 -0.00000 0.00000 3.29304 R2 3.24018 -0.00000 -0.00000 0.00000 -0.00000 3.24018 R3 2.53678 -0.00000 -0.00000 0.00000 -0.00000 2.53678 R4 2.55220 0.00000 0.00000 -0.00000 0.00000 2.55221 R5 1.84800 -0.00000 -0.00000 -0.00000 -0.00000 1.84800 R6 2.60080 -0.00000 -0.00000 0.00000 -0.00000 2.60080 R7 2.55997 0.00000 0.00000 -0.00000 0.00000 2.55997 R8 2.49910 -0.00000 -0.00000 -0.00000 -0.00000 2.49910 R9 2.55995 0.00000 0.00000 0.00000 0.00000 2.55995 R10 2.49648 -0.00000 -0.00000 -0.00000 -0.00000 2.49648 R11 2.53354 0.00000 0.00000 0.00000 0.00000 2.53354 R12 2.74557 -0.00000 -0.00000 0.00000 -0.00000 2.74557 R13 2.45942 0.00000 0.00000 0.00000 0.00000 2.45942 R14 2.60205 0.00000 0.00000 0.00000 0.00000 2.60205 R15 2.19169 0.00000 0.00000 0.00000 0.00000 2.19169 R16 2.04129 -0.00000 -0.00000 -0.00000 -0.00000 2.04129 R17 2.04008 -0.00000 -0.00000 -0.00000 -0.00000 2.04008 R18 2.86815 0.00000 0.00000 0.00000 0.00000 2.86815 R19 2.05300 -0.00000 -0.00000 0.00000 -0.00000 2.05300 R20 2.06547 -0.00000 -0.00000 -0.00000 -0.00000 2.06547 R21 2.96815 -0.00000 0.00000 -0.00000 0.00000 2.96815 R22 2.77704 -0.00000 -0.00000 0.00000 -0.00000 2.77704 R23 2.79643 0.00000 -0.00000 0.00000 -0.00000 2.79643 R24 2.77796 -0.00000 -0.00000 0.00000 -0.00000 2.77796 R25 2.99340 0.00000 0.00000 0.00000 0.00000 2.99340 R26 2.54432 0.00000 0.00000 -0.00000 0.00000 2.54432 R27 2.04475 0.00000 0.00000 -0.00000 -0.00000 2.04475 R28 2.73856 0.00000 -0.00000 0.00000 -0.00000 2.73856 R29 2.55135 0.00000 0.00000 -0.00000 0.00000 2.55135 R30 2.05688 0.00000 0.00000 -0.00000 0.00000 2.05689 R31 2.52421 -0.00000 0.00000 -0.00000 0.00000 2.52421 R32 2.79141 0.00000 0.00000 -0.00000 0.00000 2.79141 R33 2.05062 -0.00000 0.00000 -0.00000 -0.00000 2.05062 R34 2.58393 -0.00000 -0.00000 0.00000 0.00000 2.58393 R35 2.04105 -0.00000 -0.00000 -0.00000 -0.00000 2.04105 R36 2.78904 -0.00000 -0.00000 0.00000 0.00000 2.78904 R37 2.64643 0.00000 0.00000 0.00000 0.00000 2.64643 R38 2.64541 0.00000 0.00000 0.00000 0.00000 2.64541 R39 2.61821 -0.00000 -0.00000 -0.00000 -0.00000 2.61821 R40 2.04914 -0.00000 -0.00000 -0.00000 -0.00000 2.04914 R41 2.64493 0.00000 0.00000 0.00000 0.00000 2.64493 R42 2.04840 -0.00000 -0.00000 -0.00000 -0.00000 2.04840 R43 2.64376 0.00000 0.00000 0.00000 0.00000 2.64376 R44 2.71260 -0.00000 -0.00000 -0.00000 -0.00000 2.71260 R45 2.61927 -0.00000 -0.00000 -0.00000 -0.00000 2.61927 R46 2.04860 -0.00000 -0.00000 -0.00000 -0.00000 2.04860 R47 2.04722 -0.00000 -0.00000 -0.00000 -0.00000 2.04722 A1 1.55382 0.00000 0.00000 0.00000 0.00000 1.55382 A2 1.86579 0.00000 0.00000 -0.00000 0.00000 1.86579 A3 1.79398 -0.00000 0.00000 -0.00000 0.00000 1.79398 A4 1.79334 -0.00000 -0.00000 -0.00000 -0.00000 1.79334 A5 1.90975 0.00000 -0.00000 0.00000 -0.00000 1.90975 A6 2.09552 -0.00000 -0.00000 -0.00000 -0.00000 2.09552 A7 2.27767 0.00000 0.00000 0.00000 0.00000 2.27767 A8 1.94989 -0.00000 -0.00000 0.00000 -0.00000 1.94989 A9 2.00092 0.00000 0.00000 0.00000 0.00000 2.00092 A10 2.15845 0.00000 0.00000 0.00000 0.00000 2.15845 A11 2.12382 -0.00000 -0.00000 -0.00000 -0.00000 2.12382 A12 1.92676 -0.00000 -0.00000 0.00000 -0.00000 1.92676 A13 2.21229 0.00000 0.00000 0.00000 0.00000 2.21229 A14 2.14413 -0.00000 -0.00000 -0.00000 -0.00000 2.14413 A15 1.92572 -0.00000 -0.00000 0.00000 -0.00000 1.92572 A16 1.88882 0.00000 0.00000 -0.00000 0.00000 1.88882 A17 1.90501 0.00000 -0.00000 0.00000 -0.00000 1.90501 A18 1.96050 -0.00000 0.00000 -0.00000 0.00000 1.96050 A19 1.87661 0.00000 -0.00000 -0.00000 -0.00000 1.87661 A20 1.90664 -0.00000 0.00000 -0.00000 0.00000 1.90664 A21 1.97503 0.00000 0.00000 0.00000 0.00000 1.97503 A22 2.00789 0.00000 -0.00000 -0.00000 -0.00000 2.00789 A23 2.00664 -0.00000 0.00000 -0.00000 -0.00000 2.00664 A24 2.11579 -0.00000 -0.00000 0.00000 -0.00000 2.11579 A25 2.11003 -0.00000 0.00000 -0.00000 0.00000 2.11004 A26 2.02854 0.00000 -0.00000 0.00000 -0.00000 2.02853 A27 2.16575 -0.00000 -0.00000 0.00000 -0.00000 2.16575 A28 1.94870 -0.00000 0.00000 -0.00000 0.00000 1.94870 A29 2.07590 0.00000 0.00000 -0.00000 0.00000 2.07590 A30 2.09365 0.00000 -0.00000 -0.00000 -0.00000 2.09365 A31 2.09915 -0.00000 0.00000 -0.00000 0.00000 2.09915 A32 2.08197 -0.00000 0.00000 -0.00000 0.00000 2.08197 A33 2.10193 0.00000 -0.00000 0.00000 -0.00000 2.10193 A34 2.10913 0.00000 -0.00000 0.00000 -0.00000 2.10913 A35 2.07591 0.00000 0.00000 -0.00000 -0.00000 2.07591 A36 2.08196 -0.00000 0.00000 0.00000 0.00000 2.08196 A37 2.03346 0.00000 0.00000 -0.00000 0.00000 2.03346 A38 2.06421 -0.00000 -0.00000 0.00000 -0.00000 2.06421 A39 2.16992 0.00000 -0.00000 0.00000 -0.00000 2.16992 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0.00000 3.14130 A77 3.14161 0.00000 0.00000 0.00000 0.00000 3.14161 D1 0.00755 0.00000 -0.00000 0.00000 0.00000 0.00755 D2 3.13403 0.00000 -0.00000 0.00000 0.00000 3.13403 D3 -0.00857 -0.00000 -0.00000 -0.00000 -0.00000 -0.00857 D4 3.12222 0.00000 0.00000 0.00000 0.00000 3.12222 D5 -0.84983 0.00000 0.00001 -0.00000 0.00001 -0.84982 D6 1.68633 -0.00000 0.00001 -0.00000 0.00001 1.68634 D7 2.90927 0.00000 0.00001 -0.00000 0.00001 2.90928 D8 -0.00811 0.00000 -0.00000 -0.00000 -0.00000 -0.00811 D9 3.13417 0.00000 -0.00000 0.00000 -0.00000 3.13417 D10 0.00724 0.00000 0.00000 0.00000 0.00000 0.00724 D11 -3.13090 0.00000 -0.00000 -0.00000 -0.00000 -3.13090 D12 -0.00063 0.00000 0.00000 0.00000 0.00000 -0.00063 D13 3.11946 0.00000 -0.00001 0.00000 -0.00001 3.11945 D14 0.00553 -0.00000 -0.00000 -0.00000 -0.00000 0.00553 D15 -3.13673 -0.00000 -0.00000 -0.00000 -0.00000 -3.13674 D16 -0.00442 -0.00000 -0.00000 -0.00000 -0.00000 -0.00442 D17 3.13389 -0.00000 0.00000 0.00000 0.00000 3.13389 D18 -3.12154 0.00000 0.00001 -0.00000 0.00001 -3.12153 D19 0.01677 0.00000 0.00001 0.00000 0.00001 0.01678 D20 -0.84180 -0.00000 -0.00002 0.00000 -0.00002 -0.84182 D21 -2.99323 -0.00000 -0.00002 0.00000 -0.00002 -2.99325 D22 1.21668 -0.00000 -0.00002 0.00000 -0.00002 1.21667 D23 2.27312 -0.00000 -0.00003 0.00000 -0.00002 2.27310 D24 0.12169 -0.00000 -0.00003 0.00000 -0.00002 0.12166 D25 -1.95158 -0.00000 -0.00003 0.00000 -0.00003 -1.95161 D26 -0.00427 0.00000 0.00000 -0.00000 0.00000 -0.00427 D27 -3.13171 0.00000 0.00000 -0.00000 -0.00000 -3.13171 D28 -0.00262 -0.00000 -0.00000 -0.00000 -0.00000 -0.00262 D29 -3.13488 -0.00000 -0.00000 -0.00000 -0.00000 -3.13488 D30 1.17194 -0.00000 -0.00000 -0.00000 -0.00000 1.17193 D31 -1.32245 0.00000 0.00000 -0.00000 0.00000 -1.32245 D32 -2.62784 0.00000 0.00000 -0.00000 0.00000 -2.62784 D33 -3.00211 -0.00000 -0.00000 -0.00000 -0.00000 -3.00211 D34 0.78669 -0.00000 0.00000 -0.00000 0.00000 0.78669 D35 -0.51870 -0.00000 0.00000 -0.00000 0.00000 -0.51870 D36 -0.90393 -0.00000 -0.00000 -0.00000 -0.00000 -0.90393 D37 2.88488 -0.00000 0.00000 -0.00000 0.00000 2.88488 D38 1.57949 0.00000 0.00000 -0.00000 0.00000 1.57949 D39 -0.03445 0.00000 -0.00000 0.00000 -0.00000 -0.03445 D40 -2.58444 0.00000 -0.00000 -0.00000 -0.00000 -2.58445 D41 2.44870 0.00000 -0.00001 0.00000 -0.00001 2.44869 D42 -0.10130 0.00000 -0.00000 -0.00000 -0.00000 -0.10131 D43 0.07857 -0.00000 0.00000 0.00000 0.00000 0.07857 D44 2.67211 -0.00000 0.00000 -0.00000 0.00000 2.67211 D45 -2.39380 -0.00000 -0.00000 0.00000 0.00000 -2.39380 D46 0.19974 -0.00000 -0.00000 0.00000 -0.00000 0.19973 D47 -2.89635 0.00000 0.00001 -0.00001 0.00001 -2.89634 D48 0.26214 0.00000 0.00001 -0.00000 0.00001 0.26215 D49 -0.27481 0.00000 0.00001 -0.00000 0.00001 -0.27480 D50 2.88368 0.00000 0.00001 -0.00000 0.00000 2.88369 D51 2.28128 0.00000 0.00002 -0.00001 0.00001 2.28129 D52 -0.84341 0.00000 0.00001 -0.00001 0.00001 -0.84340 D53 0.05892 -0.00000 -0.00002 0.00001 -0.00001 0.05891 D54 3.08814 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2.68903 0.00000 0.00000 -0.00000 0.00000 2.68904 D73 2.77080 -0.00000 0.00001 -0.00000 0.00001 2.77081 D74 -0.25483 -0.00000 0.00000 -0.00000 0.00000 -0.25483 D75 -0.06909 -0.00000 -0.00001 -0.00001 -0.00002 -0.06910 D76 3.05658 -0.00000 -0.00001 -0.00001 -0.00002 3.05656 D77 1.26328 -0.00000 -0.00000 -0.00001 -0.00001 1.26327 D78 -1.89424 -0.00000 -0.00000 -0.00001 -0.00001 -1.89425 D79 -2.68461 -0.00000 -0.00000 -0.00001 -0.00002 -2.68463 D80 0.44105 -0.00000 -0.00001 -0.00001 -0.00001 0.44104 D81 0.00825 0.00000 0.00000 0.00000 0.00000 0.00825 D82 3.13969 0.00000 0.00000 0.00000 0.00000 3.13969 D83 -3.12139 -0.00000 -0.00000 -0.00000 -0.00000 -3.12139 D84 0.01005 0.00000 0.00000 -0.00000 -0.00000 0.01005 D85 -2.95309 -0.00000 0.00000 -0.00001 -0.00000 -2.95309 D86 0.18897 -0.00000 0.00000 -0.00001 -0.00000 0.18896 D87 0.19908 -0.00000 0.00000 -0.00001 -0.00000 0.19908 D88 -2.94205 -0.00000 0.00000 -0.00001 -0.00000 -2.94205 D89 -3.13228 -0.00000 -0.00000 -0.00000 -0.00000 -3.13228 D90 0.02182 -0.00000 -0.00000 -0.00000 -0.00000 0.02182 D91 0.00885 -0.00000 -0.00000 0.00000 -0.00000 0.00885 D92 -3.12023 0.00000 0.00000 -0.00000 -0.00000 -3.12023 D93 3.13425 0.00000 0.00000 0.00000 0.00000 3.13425 D94 -0.00632 0.00000 0.00000 0.00000 0.00000 -0.00632 D95 -0.00689 0.00000 0.00000 0.00000 0.00000 -0.00689 D96 3.13573 -0.00000 -0.00000 -0.00000 -0.00000 3.13573 D97 -0.00478 -0.00000 -0.00000 -0.00000 -0.00000 -0.00478 D98 -3.14010 0.00000 0.00000 -0.00000 0.00000 -3.14010 D99 3.12451 -0.00000 -0.00000 0.00000 -0.00000 3.12451 D100 -0.01082 -0.00000 -0.00000 0.00000 -0.00000 -0.01082 D101 -0.00135 0.00000 0.00000 0.00000 0.00000 -0.00135 D102 -3.13954 0.00000 0.00000 0.00000 0.00000 -3.13954 D103 3.13399 -0.00000 -0.00000 0.00000 0.00000 3.13399 D104 -0.00420 0.00000 0.00000 0.00000 0.00000 -0.00420 D105 0.00328 -0.00000 -0.00000 0.00000 -0.00000 0.00328 D106 -3.14003 0.00000 0.00000 0.00000 0.00000 -3.14003 D107 3.14146 -0.00000 -0.00000 0.00000 -0.00000 3.14146 D108 -0.00185 -0.00000 -0.00000 0.00000 -0.00000 -0.00185 D109 0.00090 -0.00000 0.00000 -0.00000 -0.00000 0.00090 D110 3.14146 0.00000 0.00000 -0.00000 0.00000 3.14146 D111 -3.13897 -0.00000 -0.00000 -0.00000 -0.00000 -3.13897 D112 0.00159 0.00000 0.00000 -0.00000 -0.00000 0.00159 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=-3.766432D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.698676 5.255596 7.297044 2 9 0 -1.098356 8.020907 3.889316 3 9 0 3.916401 9.708264 4.006319 4 8 0 3.114785 5.639108 4.848434 5 1 0 3.293406 5.419491 3.912387 6 7 0 5.245567 7.458525 0.932337 7 7 0 4.379135 6.034014 2.446592 8 7 0 4.970315 7.082077 3.068840 9 7 0 2.057561 7.509876 8.469819 10 7 0 -0.507773 9.397715 15.390443 11 6 0 4.568103 6.309415 1.168429 12 6 0 5.475844 7.918176 2.150783 13 6 0 4.955348 7.170347 4.518974 14 6 0 3.553395 6.928322 5.047688 15 6 0 2.441491 8.032679 4.942342 16 6 0 1.081359 7.560703 4.600127 17 6 0 0.136002 8.437705 4.212882 18 6 0 0.376393 9.857421 4.376440 19 6 0 1.664975 10.258642 4.339136 20 6 0 2.680473 9.398545 4.454193 21 6 0 3.101102 7.551017 6.299583 22 6 0 2.320487 6.882248 7.360418 23 6 0 1.044252 5.475798 8.866501 24 6 0 1.333892 6.725477 9.339876 25 6 0 0.939469 7.282816 10.648339 26 6 0 0.403411 6.470791 11.655542 27 6 0 0.027342 7.009768 12.875249 28 6 0 0.189717 8.380496 13.107018 29 6 0 0.730823 9.201256 12.111628 30 6 0 1.101349 8.651356 10.894470 31 6 0 -0.196023 8.943298 14.369937 32 1 0 4.204371 5.657450 0.387739 33 1 0 5.989696 8.831447 2.410297 34 1 0 0.851254 6.506423 4.679770 35 1 0 -0.454209 10.488482 4.687246 36 1 0 3.741247 8.326368 6.707726 37 1 0 0.481676 4.685454 9.341297 38 1 0 0.286203 5.404475 11.497242 39 1 0 -0.385507 6.374023 13.650081 40 1 0 0.857179 10.262471 12.293490 41 1 0 1.520932 9.280580 10.118805 42 1 0 5.341395 8.145028 4.803978 43 1 0 5.601837 6.391944 4.932243 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.204127 0.000000 3 F 5.964347 5.292320 0.000000 4 O 2.854493 4.933905 4.231995 0.000000 5 H 3.745120 5.104456 4.334804 0.977917 0.000000 6 N 7.612019 7.021778 4.034523 4.815219 4.104789 7 N 5.596220 6.002675 4.018332 2.742878 1.924838 8 N 5.649545 6.195430 2.981017 2.948238 2.507546 9 N 2.566316 5.585872 5.311407 4.210929 5.164031 10 N 9.355677 11.598289 12.217530 11.763673 12.728747 11 C 6.848654 6.514690 4.475545 4.012964 3.153747 12 C 6.916670 6.800967 3.013186 4.248067 3.756289 13 C 4.689335 6.145507 2.789848 2.416798 2.489076 14 C 3.361189 4.916742 2.990703 1.376282 1.906063 15 C 3.715991 3.693172 2.420555 2.488237 2.935186 16 C 3.601106 2.338417 3.605841 2.808737 3.154509 17 C 4.698917 1.342407 3.993545 4.136328 4.378254 18 C 5.608489 2.405194 3.562428 5.051310 5.330997 19 C 5.812128 3.584104 2.341496 4.868411 5.123601 20 C 5.119546 4.061591 1.350569 3.804921 4.062280 21 C 2.868917 4.864733 3.252305 2.400295 3.206102 22 C 1.742603 5.003356 4.667257 2.913137 3.869774 23 C 1.714631 5.986712 7.055806 4.523123 5.441058 24 C 2.542986 6.107583 6.634245 4.952254 5.916327 25 C 3.989636 7.098020 7.672116 6.408796 7.374690 26 C 4.706477 8.060548 9.018479 7.374277 8.331492 27 C 6.081682 9.112441 10.053089 8.708660 9.671042 28 C 6.767405 9.314208 9.923400 9.180165 10.146018 29 C 6.299619 8.505617 8.723589 8.433632 9.385954 30 C 4.982917 7.369420 7.515863 7.048553 7.999972 31 C 8.198466 10.559755 11.175947 10.608399 11.573836 32 H 7.360604 6.779815 5.439315 4.591878 3.648236 33 H 7.421581 7.285943 2.759465 4.939702 4.600837 34 H 3.022055 2.592191 4.483353 2.429867 2.781080 35 H 6.231297 2.672180 4.491618 6.023298 6.351354 36 H 3.734841 5.608788 3.039394 3.327279 4.057637 37 H 2.446451 6.583755 8.092463 5.294198 6.157735 38 H 4.433837 8.163532 9.370959 7.229285 8.159260 39 H 6.779069 9.924359 11.073650 9.500585 10.453144 40 H 7.123299 8.915092 8.851169 9.049924 9.981611 41 H 4.918784 6.874153 6.579033 6.601325 7.521257 42 H 5.275755 6.505567 2.260659 3.352522 3.523882 43 H 4.703003 6.973794 3.833538 2.599849 2.704557 6 7 8 9 10 6 N 0.000000 7 N 2.252311 0.000000 8 N 2.186807 1.354668 0.000000 9 N 8.184111 6.621718 6.151238 0.000000 10 N 15.681142 14.238667 13.681868 7.618393 0.000000 11 C 1.354677 1.321081 2.090537 7.813720 15.413234 12 C 1.322467 2.200077 1.340690 7.195942 14.604153 13 C 3.609881 2.432703 1.452894 4.911378 12.369143 14 C 4.481147 2.871818 2.438677 3.779776 11.382599 15 C 4.926727 3.738703 3.287644 3.586617 10.941860 16 C 5.550113 4.224195 4.206887 3.991250 11.060329 17 C 6.150481 5.186684 5.149479 4.761804 11.237168 18 C 6.428484 5.862141 5.524172 5.009296 11.058994 19 C 5.680456 5.366179 4.757046 4.977187 11.295725 20 C 4.769367 4.270362 3.539577 4.481110 11.391509 21 C 5.780538 4.333614 3.761856 2.408442 9.953793 22 C 7.085790 5.394740 5.047688 1.301468 8.877383 23 C 9.194195 7.255914 7.183800 2.306865 7.768657 24 C 9.301896 7.567628 7.257866 1.376944 6.866000 25 C 10.628925 8.981062 8.587014 2.459194 5.390256 26 C 11.807169 10.040017 9.744831 3.736943 4.831834 27 C 13.040875 11.342270 10.981979 4.876444 3.509251 28 C 13.214935 11.691958 11.193972 5.074488 2.595237 29 C 12.181813 10.805301 10.209614 4.228921 3.510462 30 C 10.855482 9.431914 8.869724 2.845391 4.833229 31 C 14.573419 13.098174 12.564632 6.476475 1.159791 32 H 2.150476 2.100290 3.131220 8.565063 16.164004 33 H 2.150119 3.228136 2.129111 7.343436 14.526595 34 H 5.853183 4.201929 4.460173 4.102020 11.176987 35 H 7.467759 6.944353 6.606685 5.430372 10.758767 36 H 6.030858 4.880477 4.037370 2.570298 9.725818 37 H 10.054611 8.034038 8.076843 3.349663 7.731531 38 H 11.850386 9.953024 9.787400 4.090930 5.633239 39 H 13.950848 12.179310 11.880607 5.838994 3.490920 40 H 12.497835 11.280312 10.589002 4.861909 3.493138 41 H 10.078889 8.807518 8.150685 2.478411 5.649737 42 H 3.933202 3.307506 2.068397 4.962397 12.159574 43 H 4.154970 2.793130 2.085036 5.130898 12.479420 11 12 13 14 15 11 C 0.000000 12 C 2.092157 0.000000 13 C 3.480992 2.537418 0.000000 14 C 4.057256 3.614925 1.517758 0.000000 15 C 4.662031 4.124707 2.691159 1.570678 0.000000 16 C 5.049718 5.043666 3.894452 2.590594 1.479808 17 C 5.782890 5.747701 4.992593 3.828016 2.451823 18 C 6.360040 5.892251 5.311074 4.373046 2.813282 19 C 5.837630 4.978894 4.516244 3.893482 2.433464 20 C 4.888979 3.912965 3.184984 2.686304 1.470031 21 C 5.479271 4.794450 2.598790 1.469544 1.584042 22 C 6.612158 6.178164 3.885782 2.621241 2.680527 23 C 8.507218 8.408632 6.088446 4.794680 4.887632 24 C 8.798054 8.382204 6.045986 4.836343 4.719518 25 C 10.197214 9.653540 7.328646 6.190764 5.947837 26 C 11.284956 10.870370 8.493535 7.334540 7.187512 27 C 12.576113 12.063397 9.702493 8.585476 8.354967 28 C 12.883693 12.173576 9.895969 8.853018 8.476638 29 C 11.951613 11.107652 8.922982 7.939294 7.462614 30 C 10.587678 9.804377 7.595634 6.570101 6.132419 31 C 14.279847 13.510317 11.257062 10.248052 9.831849 32 H 1.080203 3.136216 4.463175 4.873809 5.430826 33 H 3.150208 1.079563 2.876742 4.063654 4.431596 34 H 5.116961 5.456707 4.160558 2.759516 2.219742 35 H 7.420935 6.943028 6.348357 5.372666 3.805407 36 H 5.952780 4.892972 2.757002 2.178427 2.211831 37 H 9.280727 9.332507 7.031589 5.735938 5.864776 38 H 11.217751 10.982138 8.579945 7.388734 7.383728 39 H 13.428851 12.998988 10.608298 9.477518 9.304180 40 H 12.375968 11.388691 9.316616 8.419488 7.843558 41 H 9.910716 8.999269 6.899740 5.948130 5.403745 42 H 4.145439 2.666267 1.086398 2.176399 2.905376 43 H 3.904064 3.175182 1.093001 2.120648 3.560885 16 17 18 19 20 16 C 0.000000 17 C 1.346399 0.000000 18 C 2.412867 1.449183 0.000000 19 C 2.772652 2.381074 1.350117 0.000000 20 C 2.440517 2.730526 2.350616 1.335754 0.000000 21 C 2.639623 3.732607 4.054875 3.638275 2.644949 22 C 3.100798 4.135021 4.640612 4.577977 3.861021 23 C 4.748701 5.590527 6.309145 6.614978 6.126470 24 C 4.819398 5.536491 5.946560 6.131906 5.729613 25 C 6.056255 6.587446 6.803114 7.013412 6.773097 26 C 7.171221 7.702821 8.028407 8.334816 8.100382 27 C 8.360152 8.779944 8.969990 9.279130 9.146559 28 C 8.592688 8.894483 8.856588 9.087330 9.061549 29 C 7.696554 7.957827 7.771055 7.899514 7.904199 30 C 6.388167 6.754344 6.668198 6.772994 6.673012 31 C 9.949496 10.175050 10.051530 10.286418 10.334575 32 H 5.578512 6.238042 6.942832 6.575184 5.731851 33 H 5.522854 6.137595 6.035521 4.945758 3.930658 34 H 1.082034 2.111733 3.398041 3.854520 3.429475 35 H 3.307181 2.186106 1.088457 2.159849 3.326936 36 H 3.478969 4.385708 4.370499 3.695241 2.711682 37 H 5.577219 6.363923 7.170086 7.581704 7.136646 38 H 7.269924 7.892082 8.398969 8.757993 8.443321 39 H 9.244543 9.674269 9.935540 10.295068 10.154423 40 H 8.157061 8.315414 7.941971 7.995267 8.094773 41 H 5.797156 6.124410 5.883661 5.863610 5.783276 42 H 4.304753 5.247015 5.269376 4.266088 2.962122 43 H 4.680921 5.880303 6.294737 5.549956 4.219308 21 22 23 24 25 21 C 0.000000 22 C 1.477153 0.000000 23 C 3.889246 2.423874 0.000000 24 C 3.612191 2.217250 1.367359 0.000000 25 C 4.863771 3.588606 2.539929 1.475897 0.000000 26 C 6.093499 4.721501 3.029759 2.508580 1.400429 27 C 7.278759 5.973955 4.411035 3.779783 2.421912 28 C 7.450192 6.309385 5.210517 4.270783 2.795019 29 C 6.490098 5.520763 4.950568 3.765075 2.421810 30 C 5.130569 4.135887 3.768300 2.485931 1.399889 31 C 8.828368 7.727490 6.621906 5.706215 4.230465 32 H 6.304975 7.325804 9.050347 9.461558 10.889505 33 H 5.010991 6.462675 8.797749 8.609918 9.786133 34 H 2.962564 3.079896 4.316035 4.690150 6.019500 35 H 4.885546 5.277282 6.696160 6.245356 6.910374 36 H 1.085143 2.128391 4.478822 3.909786 4.946453 37 H 4.932024 3.482960 1.080076 2.210874 2.943504 38 H 6.288637 4.841016 2.738708 2.738052 2.162304 39 H 8.220193 6.865898 5.072835 4.653786 3.404691 40 H 6.950834 6.156491 5.889948 4.632647 3.404650 41 H 4.480489 3.741655 4.033839 2.677736 2.146991 42 H 2.758369 4.154020 6.488014 6.216878 7.367287 43 H 3.076808 4.111410 6.090098 6.144414 7.430012 26 27 28 29 30 26 C 0.000000 27 C 1.385499 0.000000 28 C 2.408199 1.399635 0.000000 29 C 2.787589 2.425000 1.399015 0.000000 30 C 2.412719 2.787793 2.408279 1.386057 0.000000 31 C 3.720289 2.454083 1.435446 2.454699 3.721193 32 H 11.919406 13.236852 13.612953 12.730816 11.357096 33 H 11.056846 12.181273 12.176328 11.041211 9.793343 34 H 6.990224 8.252155 8.658423 7.906272 6.579193 35 H 8.089160 8.909362 8.703494 7.627758 6.657659 36 H 6.250217 7.318803 7.318964 6.247419 4.960192 37 H 2.923916 4.254136 5.283865 5.303704 4.304035 38 H 1.084356 2.131403 3.384877 3.871783 3.401476 39 H 2.147077 1.083965 2.156788 3.406799 3.871741 40 H 3.871655 3.406926 2.156191 1.084074 2.147689 41 H 3.391951 3.871096 3.392890 2.145206 1.083341 42 H 8.609918 9.730025 9.774237 8.704869 7.438310 43 H 8.498977 9.723582 10.003616 9.119352 7.804325 31 32 33 34 35 31 C 0.000000 32 H 15.022055 0.000000 33 H 13.465089 4.165620 0.000000 34 H 10.046615 5.512322 6.079460 0.000000 35 H 9.808606 7.970383 7.032366 4.190594 0.000000 36 H 8.636676 6.876034 4.876323 3.972010 5.134095 37 H 6.623875 9.745227 9.775802 5.018202 7.497413 38 H 4.583469 11.782916 11.262617 6.929033 8.530614 39 H 2.674934 14.052408 13.153513 9.056135 9.862347 40 H 2.676019 13.196850 11.228004 8.489797 7.721773 41 H 4.597153 10.724811 8.921473 6.142273 5.904408 42 H 11.081868 5.194616 2.573165 4.781404 6.252554 43 H 11.366382 4.810916 3.530131 4.758665 7.315555 36 37 38 39 40 36 H 0.000000 37 H 5.551284 0.000000 38 H 6.588949 2.281074 0.000000 39 H 8.308913 4.708385 2.454778 0.000000 40 H 6.577774 6.321357 4.955820 4.301701 0.000000 41 H 4.180405 4.774909 4.295211 4.955047 2.476678 42 H 2.493514 7.494850 8.824136 10.685850 8.982458 43 H 3.218094 6.969068 8.504720 10.575883 9.575005 41 42 43 41 H 0.000000 42 H 6.643253 0.000000 43 H 7.204057 1.776959 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3249928 0.0642614 0.0618947 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.0092731110 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2862.9751520151 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ 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-94797.chk" B after Tr= -0.000017 0.000010 -0.000007 Rot= 1.000000 -0.000000 -0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36561243. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1775. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 2863 1721. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1775. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 2528 796. Error on total polarization charges = 0.00838 SCF Done: E(RwB97XD) = -1754.31092692 A.U. after 3 cycles NFock= 3 Conv=0.77D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001615 -0.000000368 0.000000109 2 9 -0.000000099 -0.000002432 -0.000000137 3 9 -0.000001253 0.000001078 -0.000000077 4 8 0.000001445 0.000000590 0.000000128 5 1 0.000001647 0.000000619 0.000000162 6 7 0.000000408 0.000001815 0.000000249 7 7 0.000001132 0.000001296 0.000000160 8 7 0.000000595 0.000001844 0.000000132 9 7 -0.000000077 -0.000000019 0.000000033 10 7 -0.000001606 -0.000001452 -0.000000343 11 6 0.000001123 0.000001368 0.000000117 12 6 0.000000001 0.000002036 0.000000047 13 6 0.000000332 0.000001811 0.000000202 14 6 0.000000498 0.000000794 0.000000097 15 6 0.000000002 0.000000102 0.000000090 16 6 0.000000022 -0.000000885 -0.000000095 17 6 -0.000000585 -0.000001466 -0.000000184 18 6 -0.000001268 -0.000001298 -0.000000177 19 6 -0.000001866 -0.000000732 -0.000000126 20 6 -0.000001421 0.000000426 -0.000000143 21 6 0.000000130 0.000000629 -0.000000047 22 6 0.000000447 0.000000173 0.000000100 23 6 0.000001427 -0.000000643 0.000000109 24 6 0.000000487 -0.000000417 -0.000000015 25 6 0.000000068 -0.000000642 -0.000000044 26 6 0.000000618 -0.000000941 -0.000000084 27 6 0.000000138 -0.000001383 -0.000000096 28 6 -0.000000777 -0.000001149 -0.000000304 29 6 -0.000001268 -0.000000589 -0.000000341 30 6 -0.000000903 -0.000000619 -0.000000148 31 6 -0.000001391 -0.000001023 0.000000326 32 1 0.000001596 0.000001075 0.000000192 33 1 -0.000000665 0.000002380 0.000000105 34 1 0.000000835 -0.000001122 0.000000005 35 1 -0.000001911 -0.000001980 -0.000000247 36 1 -0.000000504 0.000001091 0.000000052 37 1 0.000001937 -0.000001038 0.000000083 38 1 0.000001342 -0.000001056 0.000000059 39 1 0.000000552 -0.000001410 0.000000000 40 1 -0.000002116 -0.000000575 -0.000000169 41 1 -0.000001334 -0.000000276 -0.000000097 42 1 -0.000000287 0.000002110 0.000000099 43 1 0.000000936 0.000002278 0.000000220 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002432 RMS 0.000000966 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000421 RMS 0.000000061 Search for a local minimum. Step number 54 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 54 DE= -4.91D-11 DEPred=-3.77D-11 R= 1.30D+00 Trust test= 1.30D+00 RLast= 7.72D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 ITU= -1 -1 -1 0 -1 -1 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 1 1 1 1 1 1 1 1 -1 1 0 Eigenvalues --- 0.00179 0.00262 0.00347 0.00934 0.01147 Eigenvalues --- 0.01205 0.01534 0.01589 0.01657 0.01812 Eigenvalues --- 0.01858 0.01914 0.01967 0.02054 0.02101 Eigenvalues --- 0.02119 0.02146 0.02156 0.02163 0.02195 Eigenvalues --- 0.02212 0.02220 0.02237 0.02254 0.02379 Eigenvalues --- 0.02452 0.02518 0.02546 0.02593 0.02820 Eigenvalues --- 0.03098 0.03391 0.04788 0.05219 0.05355 Eigenvalues --- 0.05703 0.05842 0.06508 0.06743 0.07135 Eigenvalues --- 0.07928 0.08242 0.09234 0.10058 0.12054 Eigenvalues --- 0.13108 0.15197 0.15850 0.15920 0.15958 Eigenvalues --- 0.15990 0.16002 0.16007 0.16015 0.16107 Eigenvalues --- 0.16568 0.17699 0.18883 0.20441 0.20775 Eigenvalues --- 0.22010 0.22517 0.22828 0.22937 0.23794 Eigenvalues --- 0.23956 0.24195 0.24618 0.24642 0.25001 Eigenvalues --- 0.25016 0.25264 0.25618 0.25984 0.28160 Eigenvalues --- 0.29038 0.30031 0.30426 0.30977 0.32408 Eigenvalues --- 0.33240 0.33931 0.34365 0.34779 0.34993 Eigenvalues --- 0.35141 0.35152 0.35268 0.35373 0.35405 Eigenvalues --- 0.35434 0.35463 0.35630 0.35715 0.35784 Eigenvalues --- 0.35986 0.36095 0.36648 0.40195 0.41705 Eigenvalues --- 0.42081 0.42545 0.44088 0.45829 0.46571 Eigenvalues --- 0.46667 0.47817 0.48183 0.48985 0.50212 Eigenvalues --- 0.50680 0.51209 0.51702 0.52356 0.53565 Eigenvalues --- 0.54819 0.56496 0.56970 0.58223 0.60677 Eigenvalues --- 0.64432 0.68306 1.28369 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 54 53 52 51 50 49 48 47 46 45 RFO step: Lambda=-5.62240965D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.65299 0.34701 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001270 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29304 0.00000 -0.00000 0.00000 0.00000 3.29304 R2 3.24018 -0.00000 0.00000 0.00000 0.00000 3.24018 R3 2.53678 -0.00000 0.00000 -0.00000 -0.00000 2.53678 R4 2.55221 0.00000 -0.00000 0.00000 -0.00000 2.55221 R5 1.84800 0.00000 0.00000 -0.00000 0.00000 1.84800 R6 2.60080 -0.00000 0.00000 -0.00000 -0.00000 2.60080 R7 2.55997 0.00000 -0.00000 -0.00000 -0.00000 2.55997 R8 2.49910 -0.00000 0.00000 -0.00000 -0.00000 2.49910 R9 2.55995 0.00000 -0.00000 0.00000 -0.00000 2.55995 R10 2.49648 0.00000 0.00000 0.00000 0.00000 2.49648 R11 2.53354 -0.00000 -0.00000 0.00000 -0.00000 2.53354 R12 2.74557 0.00000 0.00000 0.00000 0.00000 2.74557 R13 2.45942 0.00000 -0.00000 0.00000 -0.00000 2.45942 R14 2.60205 -0.00000 -0.00000 -0.00000 -0.00000 2.60205 R15 2.19169 -0.00000 -0.00000 -0.00000 -0.00000 2.19169 R16 2.04129 0.00000 0.00000 -0.00000 0.00000 2.04129 R17 2.04008 -0.00000 0.00000 -0.00000 -0.00000 2.04008 R18 2.86815 -0.00000 -0.00000 0.00000 -0.00000 2.86815 R19 2.05300 0.00000 0.00000 -0.00000 0.00000 2.05300 R20 2.06547 0.00000 0.00000 0.00000 0.00000 2.06547 R21 2.96815 0.00000 -0.00000 0.00000 -0.00000 2.96815 R22 2.77704 0.00000 0.00000 -0.00000 0.00000 2.77704 R23 2.79643 0.00000 0.00000 0.00000 0.00000 2.79643 R24 2.77796 0.00000 0.00000 -0.00000 0.00000 2.77796 R25 2.99340 -0.00000 -0.00000 -0.00000 -0.00000 2.99340 R26 2.54432 0.00000 -0.00000 0.00000 0.00000 2.54433 R27 2.04475 0.00000 0.00000 0.00000 0.00000 2.04475 R28 2.73856 -0.00000 0.00000 -0.00000 -0.00000 2.73856 R29 2.55135 -0.00000 -0.00000 0.00000 -0.00000 2.55135 R30 2.05689 -0.00000 -0.00000 -0.00000 -0.00000 2.05688 R31 2.52421 -0.00000 -0.00000 -0.00000 -0.00000 2.52421 R32 2.79141 0.00000 -0.00000 0.00000 0.00000 2.79142 R33 2.05062 0.00000 0.00000 0.00000 0.00000 2.05062 R34 2.58393 -0.00000 -0.00000 -0.00000 -0.00000 2.58393 R35 2.04105 -0.00000 0.00000 -0.00000 -0.00000 2.04105 R36 2.78904 -0.00000 -0.00000 -0.00000 -0.00000 2.78904 R37 2.64643 -0.00000 -0.00000 -0.00000 -0.00000 2.64643 R38 2.64541 -0.00000 -0.00000 -0.00000 -0.00000 2.64541 R39 2.61821 0.00000 0.00000 0.00000 0.00000 2.61821 R40 2.04914 -0.00000 0.00000 -0.00000 0.00000 2.04914 R41 2.64493 0.00000 -0.00000 0.00000 0.00000 2.64493 R42 2.04840 0.00000 0.00000 0.00000 0.00000 2.04840 R43 2.64376 0.00000 -0.00000 0.00000 0.00000 2.64376 R44 2.71260 0.00000 0.00000 0.00000 0.00000 2.71260 R45 2.61927 0.00000 0.00000 -0.00000 0.00000 2.61927 R46 2.04860 0.00000 0.00000 0.00000 0.00000 2.04860 R47 2.04722 -0.00000 0.00000 -0.00000 -0.00000 2.04722 A1 1.55382 -0.00000 -0.00000 -0.00000 -0.00000 1.55382 A2 1.86579 0.00000 -0.00000 0.00000 -0.00000 1.86579 A3 1.79398 0.00000 -0.00000 0.00000 0.00000 1.79398 A4 1.79334 -0.00000 0.00000 -0.00000 0.00000 1.79334 A5 1.90975 -0.00000 0.00000 -0.00000 -0.00000 1.90975 A6 2.09552 -0.00000 0.00000 -0.00000 0.00000 2.09552 A7 2.27767 0.00000 -0.00000 0.00000 -0.00000 2.27767 A8 1.94989 -0.00000 0.00000 -0.00000 -0.00000 1.94989 A9 2.00092 -0.00000 -0.00000 -0.00000 -0.00000 2.00092 A10 2.15845 0.00000 -0.00000 0.00000 0.00000 2.15845 A11 2.12382 0.00000 0.00000 -0.00000 0.00000 2.12382 A12 1.92676 0.00000 0.00000 0.00000 0.00000 1.92676 A13 2.21229 0.00000 -0.00000 0.00000 0.00000 2.21229 A14 2.14413 -0.00000 0.00000 -0.00000 -0.00000 2.14413 A15 1.92572 0.00000 0.00000 -0.00000 0.00000 1.92572 A16 1.88882 -0.00000 -0.00000 0.00000 -0.00000 1.88882 A17 1.90501 0.00000 0.00000 0.00000 0.00000 1.90501 A18 1.96050 0.00000 -0.00000 0.00000 0.00000 1.96050 A19 1.87661 -0.00000 0.00000 -0.00000 -0.00000 1.87661 A20 1.90664 -0.00000 -0.00000 0.00000 -0.00000 1.90664 A21 1.97503 -0.00000 -0.00000 0.00000 -0.00000 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0.00000 0.00000 -0.00000 0.00000 -2.51432 D56 0.51491 0.00000 0.00000 -0.00000 0.00000 0.51491 D57 1.21947 0.00000 0.00000 -0.00000 0.00000 1.21947 D58 -2.03450 0.00000 0.00000 -0.00000 -0.00000 -2.03450 D59 -0.22433 0.00000 0.00000 -0.00000 -0.00000 -0.22433 D60 -2.56577 0.00000 0.00000 -0.00000 -0.00000 -2.56577 D61 2.28271 -0.00000 0.00000 0.00000 0.00000 2.28271 D62 -0.05874 -0.00000 -0.00000 0.00000 0.00000 -0.05874 D63 3.13203 0.00000 0.00000 -0.00000 0.00000 3.13203 D64 -0.20393 0.00000 0.00000 -0.00000 -0.00000 -0.20393 D65 -0.02665 0.00000 0.00000 -0.00000 -0.00000 -0.02665 D66 2.92057 -0.00000 -0.00000 -0.00000 -0.00000 2.92057 D67 -2.83768 0.00000 0.00000 -0.00000 0.00000 -2.83768 D68 0.48450 0.00000 0.00000 -0.00000 0.00000 0.48450 D69 0.49456 0.00000 0.00000 -0.00000 0.00000 0.49456 D70 -2.46644 0.00000 0.00000 -0.00000 0.00000 -2.46644 D71 -0.25982 -0.00000 -0.00000 0.00000 -0.00000 -0.25982 D72 2.68904 -0.00000 -0.00000 0.00000 -0.00000 2.68904 D73 2.77081 -0.00000 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D92 -3.12023 0.00000 0.00000 0.00000 0.00000 -3.12023 D93 3.13425 -0.00000 -0.00000 -0.00000 -0.00000 3.13425 D94 -0.00632 -0.00000 -0.00000 -0.00000 -0.00000 -0.00632 D95 -0.00689 -0.00000 -0.00000 -0.00000 -0.00000 -0.00689 D96 3.13573 0.00000 0.00000 -0.00000 -0.00000 3.13573 D97 -0.00478 0.00000 0.00000 -0.00000 0.00000 -0.00478 D98 -3.14010 -0.00000 -0.00000 0.00000 0.00000 -3.14010 D99 3.12451 0.00000 0.00000 -0.00000 -0.00000 3.12451 D100 -0.01082 -0.00000 0.00000 -0.00000 -0.00000 -0.01082 D101 -0.00135 -0.00000 -0.00000 -0.00000 -0.00000 -0.00135 D102 -3.13954 -0.00000 -0.00000 -0.00000 -0.00000 -3.13954 D103 3.13399 -0.00000 -0.00000 -0.00000 -0.00000 3.13399 D104 -0.00420 -0.00000 -0.00000 -0.00000 -0.00000 -0.00420 D105 0.00328 0.00000 0.00000 0.00000 0.00000 0.00328 D106 -3.14003 -0.00000 -0.00000 0.00000 0.00000 -3.14003 D107 3.14146 0.00000 0.00000 0.00000 0.00000 3.14146 D108 -0.00185 0.00000 0.00000 0.00000 0.00000 -0.00185 D109 0.00090 0.00000 0.00000 0.00000 0.00000 0.00090 D110 3.14146 -0.00000 -0.00000 0.00000 -0.00000 3.14146 D111 -3.13897 0.00000 0.00000 0.00000 0.00000 -3.13897 D112 0.00159 -0.00000 0.00000 0.00000 0.00000 0.00159 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000057 0.000006 NO RMS Displacement 0.000013 0.000004 NO Predicted change in Energy=-1.136924D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.698694 5.255587 7.297050 2 9 0 -1.098356 8.020917 3.889336 3 9 0 3.916407 9.708261 4.006318 4 8 0 3.114782 5.639106 4.848431 5 1 0 3.293399 5.419492 3.912382 6 7 0 5.245563 7.458527 0.932332 7 7 0 4.379121 6.034019 2.446584 8 7 0 4.970312 7.082075 3.068835 9 7 0 2.057564 7.509873 8.469819 10 7 0 -0.507796 9.397723 15.390430 11 6 0 4.568089 6.309423 1.168422 12 6 0 5.475846 7.918172 2.150779 13 6 0 4.955349 7.170341 4.518968 14 6 0 3.553396 6.928318 5.047687 15 6 0 2.441496 8.032679 4.942347 16 6 0 1.081361 7.560707 4.600137 17 6 0 0.136005 8.437712 4.212896 18 6 0 0.376401 9.857427 4.376455 19 6 0 1.664984 10.258644 4.339146 20 6 0 2.680479 9.398545 4.454198 21 6 0 3.101110 7.551012 6.299585 22 6 0 2.320495 6.882244 7.360420 23 6 0 1.044266 5.475791 8.866507 24 6 0 1.333899 6.725473 9.339877 25 6 0 0.939470 7.282814 10.648337 26 6 0 0.403420 6.470789 11.655545 27 6 0 0.027346 7.009769 12.875249 28 6 0 0.189706 8.380500 13.107011 29 6 0 0.730804 9.201261 12.111616 30 6 0 1.101336 8.651358 10.894461 31 6 0 -0.196040 8.943304 14.369927 32 1 0 4.204350 5.657464 0.387730 33 1 0 5.989707 8.831439 2.410295 34 1 0 0.851253 6.506428 4.679781 35 1 0 -0.454198 10.488490 4.687266 36 1 0 3.741259 8.326360 6.707727 37 1 0 0.481694 4.685446 9.341304 38 1 0 0.286224 5.404471 11.497250 39 1 0 -0.385497 6.374024 13.650084 40 1 0 0.857149 10.262477 12.293474 41 1 0 1.520913 9.280582 10.118794 42 1 0 5.341400 8.145019 4.803975 43 1 0 5.601837 6.391934 4.932234 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.204138 0.000000 3 F 5.964350 5.292320 0.000000 4 O 2.854493 4.933905 4.231994 0.000000 5 H 3.745121 5.104454 4.334801 0.977917 0.000000 6 N 7.612021 7.021784 4.034520 4.815221 4.104791 7 N 5.596219 6.002670 4.018324 2.742878 1.924838 8 N 5.649544 6.195431 2.981013 2.948239 2.507547 9 N 2.566316 5.585859 5.311407 4.210930 5.164031 10 N 9.355677 11.598256 12.217529 11.763674 12.728747 11 C 6.848655 6.514689 4.475538 4.012965 3.153748 12 C 6.916671 6.800975 3.013186 4.248069 3.756291 13 C 4.689331 6.145507 2.789847 2.416798 2.489076 14 C 3.361189 4.916741 2.990703 1.376282 1.906062 15 C 3.715995 3.693172 2.420555 2.488237 2.935186 16 C 3.601114 2.338417 3.605841 2.808737 3.154508 17 C 4.698927 1.342407 3.993546 4.136328 4.378252 18 C 5.608499 2.405194 3.562428 5.051309 5.330995 19 C 5.812135 3.584103 2.341496 4.868410 5.123598 20 C 5.119552 4.061591 1.350569 3.804920 4.062278 21 C 2.868917 4.864732 3.252307 2.400296 3.206102 22 C 1.742603 5.003353 4.667259 2.913138 3.869774 23 C 1.714631 5.986713 7.055808 4.523123 5.441059 24 C 2.542986 6.107572 6.634246 4.952255 5.916327 25 C 3.989636 7.098002 7.672116 6.408797 7.374690 26 C 4.706477 8.060536 9.018479 7.374278 8.331493 27 C 6.081682 9.112424 10.053088 8.708662 9.671043 28 C 6.767405 9.314179 9.923399 9.180166 10.146018 29 C 6.299619 8.505582 8.723587 8.433633 9.385953 30 C 4.982917 7.369389 7.515862 7.048554 7.999971 31 C 8.198467 10.559723 11.175945 10.608400 11.573836 32 H 7.360607 6.779811 5.439306 4.591879 3.648237 33 H 7.421582 7.285954 2.759471 4.939705 4.600839 34 H 3.022062 2.592191 4.483353 2.429867 2.781080 35 H 6.231307 2.672180 4.491618 6.023298 6.351352 36 H 3.734839 5.608788 3.039397 3.327279 4.057637 37 H 2.446451 6.583759 8.092465 5.294198 6.157735 38 H 4.433837 8.163529 9.370960 7.229287 8.159261 39 H 6.779070 9.924345 11.073650 9.500587 10.453145 40 H 7.123299 8.915050 8.851167 9.049924 9.981609 41 H 4.918783 6.874116 6.579031 6.601325 7.521255 42 H 5.275751 6.505568 2.260660 3.352522 3.523882 43 H 4.702996 6.973794 3.833538 2.599849 2.704557 6 7 8 9 10 6 N 0.000000 7 N 2.252311 0.000000 8 N 2.186807 1.354668 0.000000 9 N 8.184112 6.621717 6.151239 0.000000 10 N 15.681143 14.238667 13.681871 7.618393 0.000000 11 C 1.354677 1.321081 2.090537 7.813719 15.413232 12 C 1.322467 2.200077 1.340690 7.195945 14.604157 13 C 3.609881 2.432703 1.452894 4.911381 12.369150 14 C 4.481149 2.871816 2.438677 3.779776 11.382600 15 C 4.926730 3.738699 3.287644 3.586612 10.941851 16 C 5.550118 4.224191 4.206888 3.991240 11.060311 17 C 6.150486 5.186678 5.149480 4.761792 11.237142 18 C 6.428487 5.862135 5.524171 5.009286 11.058968 19 C 5.680456 5.366171 4.757044 4.977180 11.295709 20 C 4.769367 4.270355 3.539575 4.481106 11.391500 21 C 5.780539 4.333612 3.761856 2.408443 9.953794 22 C 7.085791 5.394739 5.047689 1.301468 8.877383 23 C 9.194198 7.255914 7.183800 2.306865 7.768657 24 C 9.301898 7.567627 7.257867 1.376944 6.866000 25 C 10.628926 8.981061 8.587016 2.459194 5.390256 26 C 11.807170 10.040016 9.744832 3.736942 4.831835 27 C 13.040876 11.342270 10.981981 4.876444 3.509251 28 C 13.214936 11.691958 11.193975 5.074488 2.595237 29 C 12.181813 10.805299 10.209616 4.228921 3.510463 30 C 10.855482 9.431912 8.869726 2.845391 4.833229 31 C 14.573420 13.098173 12.564634 6.476475 1.159791 32 H 2.150476 2.100290 3.131220 8.565061 16.164000 33 H 2.150119 3.228136 2.129111 7.343440 14.526601 34 H 5.853190 4.201927 4.460175 4.102009 11.176968 35 H 7.467762 6.944346 6.606685 5.430361 10.758735 36 H 6.030858 4.880475 4.037369 2.570301 9.725823 37 H 10.054613 8.034037 8.076843 3.349663 7.731531 38 H 11.850387 9.953024 9.787401 4.090929 5.633239 39 H 13.950849 12.179310 11.880608 5.838993 3.490920 40 H 12.497834 11.280310 10.589005 4.861909 3.493138 41 H 10.078888 8.807515 8.150687 2.478411 5.649738 42 H 3.933201 3.307506 2.068397 4.962399 12.159581 43 H 4.154969 2.793133 2.085036 5.130903 12.479433 11 12 13 14 15 11 C 0.000000 12 C 2.092157 0.000000 13 C 3.480993 2.537417 0.000000 14 C 4.057256 3.614927 1.517758 0.000000 15 C 4.662029 4.124711 2.691158 1.570678 0.000000 16 C 5.049718 5.043672 3.894452 2.590594 1.479809 17 C 5.782888 5.747708 4.992593 3.828016 2.451824 18 C 6.360036 5.892256 5.311074 4.373046 2.813283 19 C 5.837624 4.978898 4.516244 3.893482 2.433464 20 C 4.888974 3.912968 3.184984 2.686305 1.470031 21 C 5.479270 4.794451 2.598790 1.469544 1.584041 22 C 6.612158 6.178166 3.885782 2.621241 2.680526 23 C 8.507219 8.408634 6.088445 4.794680 4.887633 24 C 8.798054 8.382206 6.045988 4.836343 4.719515 25 C 10.197213 9.653542 7.328649 6.190765 5.947832 26 C 11.284957 10.870372 8.493536 7.334540 7.187508 27 C 12.576113 12.063399 9.702496 8.585476 8.354962 28 C 12.883691 12.173579 9.895974 8.853019 8.476631 29 C 11.951610 11.107656 8.922988 7.939294 7.462605 30 C 10.587675 9.804380 7.595639 6.570102 6.132410 31 C 14.279845 13.510320 11.257069 10.248054 9.831841 32 H 1.080203 3.136216 4.463175 4.873809 5.430823 33 H 3.150208 1.079563 2.876742 4.063657 4.431603 34 H 5.116964 5.456714 4.160559 2.759516 2.219743 35 H 7.420931 6.943034 6.348357 5.372666 3.805407 36 H 5.952779 4.892972 2.757002 2.178427 2.211831 37 H 9.280729 9.332509 7.031587 5.735938 5.864777 38 H 11.217753 10.982139 8.579944 7.388734 7.383727 39 H 13.428852 12.998990 10.608300 9.477519 9.304177 40 H 12.375964 11.388695 9.316624 8.419489 7.843546 41 H 9.910712 8.999273 6.899747 5.948131 5.403733 42 H 4.145439 2.666267 1.086398 2.176399 2.905376 43 H 3.904065 3.175180 1.093001 2.120648 3.560885 16 17 18 19 20 16 C 0.000000 17 C 1.346399 0.000000 18 C 2.412867 1.449183 0.000000 19 C 2.772652 2.381073 1.350116 0.000000 20 C 2.440518 2.730527 2.350616 1.335754 0.000000 21 C 2.639622 3.732606 4.054876 3.638276 2.644950 22 C 3.100795 4.135019 4.640611 4.577977 3.861021 23 C 4.748701 5.590528 6.309148 6.614981 6.126472 24 C 4.819391 5.536483 5.946553 6.131902 5.729612 25 C 6.056244 6.587431 6.803101 7.013403 6.773093 26 C 7.171214 7.702812 8.028399 8.334811 8.100379 27 C 8.360141 8.779931 8.969977 9.279122 9.146555 28 C 8.592672 8.894461 8.856567 9.087316 9.061541 29 C 7.696534 7.957799 7.771028 7.899496 7.904189 30 C 6.388149 6.754319 6.668174 6.772978 6.673003 31 C 9.949479 10.175026 10.051507 10.286403 10.334567 32 H 5.578509 6.238037 6.942825 6.575176 5.731844 33 H 5.522864 6.137606 6.035532 4.945767 3.930666 34 H 1.082034 2.111733 3.398042 3.854519 3.429475 35 H 3.307181 2.186106 1.088457 2.159849 3.326936 36 H 3.478968 4.385708 4.370500 3.695243 2.711684 37 H 5.577221 6.363927 7.170091 7.581708 7.136649 38 H 7.269922 7.892080 8.398968 8.757992 8.443320 39 H 9.244535 9.674259 9.935531 10.295062 10.154420 40 H 8.157038 8.315380 7.941937 7.995245 8.094761 41 H 5.797133 6.124379 5.883631 5.863590 5.783265 42 H 4.304753 5.247016 5.269377 4.266088 2.962122 43 H 4.680921 5.880304 6.294737 5.549956 4.219308 21 22 23 24 25 21 C 0.000000 22 C 1.477153 0.000000 23 C 3.889246 2.423874 0.000000 24 C 3.612191 2.217250 1.367359 0.000000 25 C 4.863771 3.588605 2.539928 1.475897 0.000000 26 C 6.093498 4.721501 3.029759 2.508580 1.400429 27 C 7.278759 5.973955 4.411035 3.779783 2.421912 28 C 7.450193 6.309385 5.210516 4.270783 2.795020 29 C 6.490099 5.520763 4.950567 3.765075 2.421810 30 C 5.130570 4.135887 3.768300 2.485931 1.399889 31 C 8.828369 7.727490 6.621906 5.706215 4.230465 32 H 6.304974 7.325804 9.050348 9.461558 10.889503 33 H 5.010994 6.462678 8.797751 8.609921 9.786136 34 H 2.962563 3.079892 4.316033 4.690141 6.019487 35 H 4.885546 5.277281 6.696164 6.245349 6.910358 36 H 1.085143 2.128391 4.478822 3.909787 4.946455 37 H 4.932024 3.482960 1.080076 2.210874 2.943504 38 H 6.288636 4.841016 2.738708 2.738052 2.162304 39 H 8.220193 6.865898 5.072835 4.653786 3.404691 40 H 6.950835 6.156491 5.889947 4.632647 3.404650 41 H 4.480490 3.741656 4.033838 2.677736 2.146991 42 H 2.758368 4.154020 6.488012 6.216879 7.367290 43 H 3.076808 4.111410 6.090096 6.144417 7.430018 26 27 28 29 30 26 C 0.000000 27 C 1.385499 0.000000 28 C 2.408199 1.399635 0.000000 29 C 2.787589 2.425000 1.399016 0.000000 30 C 2.412719 2.787793 2.408279 1.386057 0.000000 31 C 3.720289 2.454083 1.435446 2.454699 3.721193 32 H 11.919405 13.236851 13.612950 12.730810 11.357091 33 H 11.056849 12.181276 12.176333 11.041216 9.793348 34 H 6.990215 8.252143 8.658406 7.906251 6.579173 35 H 8.089150 8.909347 8.703467 7.627724 6.657629 36 H 6.250217 7.318804 7.318968 6.247425 4.960198 37 H 2.923916 4.254136 5.283864 5.303703 4.304034 38 H 1.084356 2.131403 3.384877 3.871783 3.401476 39 H 2.147077 1.083965 2.156788 3.406799 3.871741 40 H 3.871656 3.406927 2.156191 1.084074 2.147689 41 H 3.391951 3.871096 3.392890 2.145205 1.083341 42 H 8.609919 9.730028 9.774242 8.704876 7.438316 43 H 8.498980 9.723588 10.003626 9.119365 7.804336 31 32 33 34 35 31 C 0.000000 32 H 15.022051 0.000000 33 H 13.465094 4.165620 0.000000 34 H 10.046597 5.512323 6.079470 0.000000 35 H 9.808576 7.970376 7.032377 4.190594 0.000000 36 H 8.636681 6.876033 4.876324 3.972009 5.134095 37 H 6.623875 9.745229 9.775804 5.018202 7.497419 38 H 4.583469 11.782918 11.262618 6.929029 8.530613 39 H 2.674934 14.052409 13.153515 9.056126 9.862336 40 H 2.676020 13.196842 11.228011 8.489774 7.721730 41 H 4.597153 10.724804 8.921480 6.142250 5.904371 42 H 11.081875 5.194616 2.573164 4.781404 6.252554 43 H 11.366394 4.810919 3.530127 4.758665 7.315555 36 37 38 39 40 36 H 0.000000 37 H 5.551283 0.000000 38 H 6.588948 2.281076 0.000000 39 H 8.308914 4.708385 2.454778 0.000000 40 H 6.577782 6.321356 4.955820 4.301701 0.000000 41 H 4.180413 4.774907 4.295211 4.955047 2.476678 42 H 2.493513 7.494848 8.824134 10.685851 8.982468 43 H 3.218093 6.969065 8.504720 10.575887 9.575020 41 42 43 41 H 0.000000 42 H 6.643262 0.000000 43 H 7.204070 1.776959 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3249933 0.0642614 0.0618947 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.0095237595 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2862.9754026559 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ 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-94797.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= 36561243. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2289. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 1807 1314. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 568. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 1888 5. Error on total polarization charges = 0.00838 SCF Done: E(RwB97XD) = -1754.31092692 A.U. after 4 cycles NFock= 4 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 0.000001570 -0.000000252 0.000000108 2 9 -0.000000161 -0.000002427 -0.000000173 3 9 -0.000001381 0.000001060 -0.000000010 4 8 0.000001452 0.000000535 0.000000111 5 1 0.000001631 0.000000626 0.000000207 6 7 0.000000320 0.000001841 0.000000077 7 7 0.000001371 0.000001306 0.000000163 8 7 0.000000510 0.000001703 0.000000200 9 7 0.000000067 0.000000037 -0.000000005 10 7 -0.000001609 -0.000001391 -0.000000151 11 6 0.000001129 0.000001318 0.000000212 12 6 -0.000000107 0.000002103 0.000000147 13 6 0.000000439 0.000001850 0.000000086 14 6 0.000000522 0.000000839 0.000000096 15 6 -0.000000309 0.000000137 -0.000000046 16 6 0.000000160 -0.000000879 -0.000000005 17 6 -0.000000489 -0.000001685 -0.000000144 18 6 -0.000001545 -0.000001373 -0.000000230 19 6 -0.000001684 -0.000000382 -0.000000201 20 6 -0.000001077 0.000000110 -0.000000016 21 6 0.000000037 0.000000649 0.000000052 22 6 0.000000510 0.000000112 0.000000002 23 6 0.000001361 -0.000000696 0.000000041 24 6 0.000000482 -0.000000502 0.000000031 25 6 0.000000036 -0.000000672 -0.000000020 26 6 0.000000553 -0.000000976 0.000000000 27 6 0.000000140 -0.000001094 -0.000000038 28 6 -0.000000805 -0.000001013 -0.000000101 29 6 -0.000001352 -0.000000746 -0.000000064 30 6 -0.000000918 -0.000000485 -0.000000064 31 6 -0.000001225 -0.000001323 -0.000000368 32 1 0.000001649 0.000001057 0.000000194 33 1 -0.000000678 0.000002457 0.000000107 34 1 0.000000866 -0.000000978 -0.000000002 35 1 -0.000001957 -0.000001929 -0.000000272 36 1 -0.000000515 0.000001085 0.000000028 37 1 0.000001915 -0.000001031 0.000000087 38 1 0.000001307 -0.000001051 0.000000029 39 1 0.000000555 -0.000001406 -0.000000063 40 1 -0.000002066 -0.000000651 -0.000000199 41 1 -0.000001298 -0.000000270 -0.000000121 42 1 -0.000000309 0.000002085 0.000000112 43 1 0.000000904 0.000002303 0.000000203 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002457 RMS 0.000000963 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 0.000000053 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 55 DE= 2.55D-11 DEPred=-1.14D-11 R=-2.24D+00 Trust test=-2.24D+00 RLast= 3.49D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 ITU= -1 -1 -1 -1 0 -1 -1 0 -1 -1 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 1 1 1 1 1 1 1 1 -1 1 0 Eigenvalues --- 0.00177 0.00212 0.00341 0.00931 0.01150 Eigenvalues --- 0.01240 0.01538 0.01593 0.01655 0.01812 Eigenvalues --- 0.01859 0.01906 0.01970 0.02049 0.02101 Eigenvalues --- 0.02120 0.02151 0.02157 0.02164 0.02195 Eigenvalues --- 0.02212 0.02220 0.02239 0.02250 0.02386 Eigenvalues --- 0.02458 0.02510 0.02533 0.02595 0.02759 Eigenvalues --- 0.03176 0.03388 0.04898 0.05233 0.05338 Eigenvalues --- 0.05721 0.05870 0.06542 0.06875 0.07140 Eigenvalues --- 0.07937 0.08257 0.09224 0.10106 0.12147 Eigenvalues --- 0.12979 0.15141 0.15846 0.15903 0.15958 Eigenvalues --- 0.15980 0.16001 0.16007 0.16013 0.16106 Eigenvalues --- 0.16582 0.17743 0.18891 0.20373 0.20783 Eigenvalues --- 0.22003 0.22581 0.22814 0.22950 0.23803 Eigenvalues --- 0.23953 0.24185 0.24619 0.24636 0.24995 Eigenvalues --- 0.25018 0.25255 0.25457 0.25986 0.28162 Eigenvalues --- 0.29079 0.29975 0.30471 0.30912 0.32419 Eigenvalues --- 0.33196 0.33862 0.34367 0.34789 0.34987 Eigenvalues --- 0.35148 0.35156 0.35276 0.35376 0.35404 Eigenvalues --- 0.35431 0.35473 0.35620 0.35698 0.35774 Eigenvalues --- 0.35986 0.36097 0.36667 0.40313 0.41794 Eigenvalues --- 0.42097 0.42547 0.43783 0.45819 0.46509 Eigenvalues --- 0.46626 0.47812 0.48155 0.48989 0.50245 Eigenvalues --- 0.50634 0.51221 0.51637 0.52321 0.53582 Eigenvalues --- 0.54815 0.56432 0.56924 0.58201 0.60680 Eigenvalues --- 0.64432 0.68293 1.28358 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 55 54 53 52 51 50 49 48 47 46 RFO step: Lambda=-7.23905329D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.43089 0.56911 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000928 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29304 -0.00000 -0.00000 0.00000 -0.00000 3.29304 R2 3.24018 0.00000 -0.00000 0.00000 0.00000 3.24018 R3 2.53678 -0.00000 0.00000 -0.00000 -0.00000 2.53678 R4 2.55221 -0.00000 0.00000 -0.00000 -0.00000 2.55221 R5 1.84800 -0.00000 -0.00000 -0.00000 -0.00000 1.84800 R6 2.60080 0.00000 0.00000 0.00000 0.00000 2.60080 R7 2.55997 0.00000 0.00000 -0.00000 0.00000 2.55997 R8 2.49910 0.00000 0.00000 -0.00000 -0.00000 2.49910 R9 2.55995 -0.00000 0.00000 0.00000 0.00000 2.55995 R10 2.49648 -0.00000 -0.00000 0.00000 -0.00000 2.49648 R11 2.53354 0.00000 0.00000 -0.00000 0.00000 2.53354 R12 2.74557 -0.00000 -0.00000 0.00000 -0.00000 2.74557 R13 2.45942 0.00000 0.00000 0.00000 0.00000 2.45942 R14 2.60205 0.00000 0.00000 -0.00000 0.00000 2.60205 R15 2.19169 0.00000 0.00000 -0.00000 0.00000 2.19169 R16 2.04129 -0.00000 -0.00000 -0.00000 -0.00000 2.04129 R17 2.04008 0.00000 0.00000 -0.00000 0.00000 2.04008 R18 2.86815 0.00000 0.00000 -0.00000 -0.00000 2.86815 R19 2.05300 -0.00000 -0.00000 0.00000 -0.00000 2.05300 R20 2.06547 -0.00000 -0.00000 0.00000 -0.00000 2.06547 R21 2.96815 -0.00000 0.00000 -0.00000 -0.00000 2.96815 R22 2.77704 -0.00000 -0.00000 0.00000 0.00000 2.77704 R23 2.79643 -0.00000 -0.00000 0.00000 0.00000 2.79643 R24 2.77796 -0.00000 -0.00000 0.00000 0.00000 2.77796 R25 2.99340 0.00000 0.00000 -0.00000 0.00000 2.99340 R26 2.54433 -0.00000 -0.00000 -0.00000 -0.00000 2.54433 R27 2.04475 -0.00000 -0.00000 0.00000 -0.00000 2.04475 R28 2.73856 0.00000 0.00000 0.00000 0.00000 2.73856 R29 2.55135 0.00000 0.00000 -0.00000 -0.00000 2.55135 R30 2.05688 0.00000 0.00000 -0.00000 -0.00000 2.05688 R31 2.52421 0.00000 0.00000 -0.00000 -0.00000 2.52421 R32 2.79142 -0.00000 -0.00000 0.00000 -0.00000 2.79142 R33 2.05062 -0.00000 -0.00000 0.00000 -0.00000 2.05062 R34 2.58393 0.00000 0.00000 -0.00000 0.00000 2.58393 R35 2.04105 -0.00000 0.00000 -0.00000 -0.00000 2.04105 R36 2.78904 0.00000 0.00000 -0.00000 0.00000 2.78904 R37 2.64643 -0.00000 0.00000 -0.00000 0.00000 2.64643 R38 2.64541 0.00000 0.00000 -0.00000 0.00000 2.64541 R39 2.61821 -0.00000 -0.00000 -0.00000 -0.00000 2.61821 R40 2.04914 -0.00000 -0.00000 -0.00000 -0.00000 2.04914 R41 2.64493 -0.00000 -0.00000 0.00000 0.00000 2.64493 R42 2.04840 -0.00000 -0.00000 0.00000 -0.00000 2.04840 R43 2.64376 -0.00000 -0.00000 0.00000 -0.00000 2.64376 R44 2.71260 -0.00000 -0.00000 0.00000 -0.00000 2.71260 R45 2.61927 -0.00000 -0.00000 -0.00000 -0.00000 2.61927 R46 2.04860 -0.00000 -0.00000 0.00000 -0.00000 2.04860 R47 2.04722 0.00000 0.00000 -0.00000 -0.00000 2.04722 A1 1.55382 0.00000 0.00000 0.00000 0.00000 1.55382 A2 1.86579 0.00000 0.00000 -0.00000 -0.00000 1.86579 A3 1.79398 -0.00000 -0.00000 0.00000 0.00000 1.79398 A4 1.79334 0.00000 -0.00000 -0.00000 -0.00000 1.79334 A5 1.90975 0.00000 0.00000 0.00000 0.00000 1.90975 A6 2.09552 -0.00000 -0.00000 0.00000 -0.00000 2.09552 A7 2.27767 0.00000 0.00000 -0.00000 0.00000 2.27767 A8 1.94989 0.00000 0.00000 0.00000 0.00000 1.94989 A9 2.00092 -0.00000 0.00000 -0.00000 0.00000 2.00092 A10 2.15845 0.00000 -0.00000 0.00000 0.00000 2.15845 A11 2.12382 -0.00000 -0.00000 -0.00000 -0.00000 2.12382 A12 1.92676 -0.00000 -0.00000 -0.00000 -0.00000 1.92676 A13 2.21229 0.00000 -0.00000 0.00000 0.00000 2.21229 A14 2.14413 0.00000 0.00000 -0.00000 0.00000 2.14413 A15 1.92572 -0.00000 -0.00000 0.00000 -0.00000 1.92572 A16 1.88882 0.00000 0.00000 -0.00000 0.00000 1.88882 A17 1.90501 -0.00000 -0.00000 0.00000 -0.00000 1.90501 A18 1.96050 -0.00000 -0.00000 0.00000 0.00000 1.96050 A19 1.87661 0.00000 0.00000 -0.00000 -0.00000 1.87661 A20 1.90664 -0.00000 0.00000 -0.00000 -0.00000 1.90664 A21 1.97503 0.00000 0.00000 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0.02182 -0.00000 -0.00000 -0.00000 -0.00000 0.02182 D91 0.00885 -0.00000 -0.00000 -0.00000 -0.00000 0.00885 D92 -3.12023 -0.00000 -0.00000 -0.00000 -0.00000 -3.12023 D93 3.13425 0.00000 0.00000 0.00000 0.00000 3.13425 D94 -0.00632 0.00000 0.00000 0.00000 0.00000 -0.00632 D95 -0.00689 0.00000 0.00000 0.00000 0.00000 -0.00689 D96 3.13573 -0.00000 0.00000 0.00000 0.00000 3.13573 D97 -0.00478 -0.00000 -0.00000 -0.00000 -0.00000 -0.00478 D98 -3.14010 0.00000 -0.00000 -0.00000 -0.00000 -3.14010 D99 3.12451 -0.00000 0.00000 0.00000 0.00000 3.12451 D100 -0.01082 -0.00000 0.00000 0.00000 0.00000 -0.01082 D101 -0.00135 0.00000 0.00000 0.00000 0.00000 -0.00135 D102 -3.13954 0.00000 0.00000 -0.00000 0.00000 -3.13954 D103 3.13399 0.00000 0.00000 0.00000 0.00000 3.13399 D104 -0.00420 0.00000 0.00000 0.00000 0.00000 -0.00420 D105 0.00328 0.00000 -0.00000 0.00000 -0.00000 0.00328 D106 -3.14003 0.00000 -0.00000 0.00000 0.00000 -3.14003 D107 3.14146 -0.00000 -0.00000 0.00000 -0.00000 3.14146 D108 -0.00185 -0.00000 -0.00000 0.00000 0.00000 -0.00185 D109 0.00090 -0.00000 -0.00000 -0.00000 -0.00000 0.00090 D110 3.14146 0.00000 0.00000 -0.00000 -0.00000 3.14146 D111 -3.13897 -0.00000 -0.00000 -0.00000 -0.00000 -3.13897 D112 0.00159 0.00000 -0.00000 -0.00000 -0.00000 0.00159 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=-8.740814D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.698681 5.255593 7.297046 2 9 0 -1.098356 8.020908 3.889321 3 9 0 3.916401 9.708263 4.006316 4 8 0 3.114784 5.639107 4.848433 5 1 0 3.293403 5.419492 3.912385 6 7 0 5.245570 7.458526 0.932336 7 7 0 4.379128 6.034019 2.446589 8 7 0 4.970314 7.082078 3.068839 9 7 0 2.057561 7.509875 8.469819 10 7 0 -0.507779 9.397719 15.390439 11 6 0 4.568098 6.309421 1.168427 12 6 0 5.475849 7.918174 2.150783 13 6 0 4.955348 7.170346 4.518972 14 6 0 3.553395 6.928321 5.047688 15 6 0 2.441492 8.032678 4.942343 16 6 0 1.081359 7.560703 4.600129 17 6 0 0.136002 8.437705 4.212885 18 6 0 0.376394 9.857421 4.376444 19 6 0 1.664976 10.258641 4.339139 20 6 0 2.680473 9.398545 4.454194 21 6 0 3.101103 7.551016 6.299583 22 6 0 2.320489 6.882247 7.360418 23 6 0 1.044257 5.475796 8.866504 24 6 0 1.333894 6.725475 9.339876 25 6 0 0.939469 7.282815 10.648339 26 6 0 0.403413 6.470791 11.655543 27 6 0 0.027342 7.009769 12.875249 28 6 0 0.189714 8.380498 13.107016 29 6 0 0.730819 9.201258 12.111625 30 6 0 1.101347 8.651357 10.894468 31 6 0 -0.196028 8.943301 14.369934 32 1 0 4.204362 5.657459 0.387735 33 1 0 5.989708 8.831442 2.410299 34 1 0 0.851254 6.506423 4.679772 35 1 0 -0.454207 10.488482 4.687253 36 1 0 3.741250 8.326366 6.707726 37 1 0 0.481683 4.685452 9.341300 38 1 0 0.286207 5.404474 11.497244 39 1 0 -0.385506 6.374024 13.650081 40 1 0 0.857173 10.262473 12.293486 41 1 0 1.520928 9.280580 10.118802 42 1 0 5.341396 8.145025 4.803978 43 1 0 5.601837 6.391941 4.932241 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.204131 0.000000 3 F 5.964348 5.292320 0.000000 4 O 2.854494 4.933905 4.231994 0.000000 5 H 3.745121 5.104453 4.334802 0.977917 0.000000 6 N 7.612021 7.021783 4.034521 4.815221 4.104792 7 N 5.596220 6.002669 4.018325 2.742878 1.924838 8 N 5.649545 6.195430 2.981014 2.948239 2.507548 9 N 2.566316 5.585869 5.311408 4.210929 5.164031 10 N 9.355677 11.598281 12.217531 11.763674 12.728747 11 C 6.848655 6.514688 4.475539 4.012965 3.153749 12 C 6.916672 6.800974 3.013187 4.248069 3.756292 13 C 4.689334 6.145507 2.789848 2.416798 2.489076 14 C 3.361189 4.916741 2.990703 1.376283 1.906062 15 C 3.715992 3.693172 2.420555 2.488237 2.935185 16 C 3.601108 2.338417 3.605841 2.808737 3.154507 17 C 4.698920 1.342407 3.993545 4.136328 4.378252 18 C 5.608492 2.405194 3.562428 5.051309 5.330995 19 C 5.812129 3.584103 2.341496 4.868410 5.123599 20 C 5.119548 4.061591 1.350569 3.804920 4.062278 21 C 2.868917 4.864733 3.252307 2.400295 3.206102 22 C 1.742603 5.003356 4.667259 2.913137 3.869774 23 C 1.714631 5.986713 7.055807 4.523123 5.441059 24 C 2.542986 6.107580 6.634246 4.952254 5.916327 25 C 3.989636 7.098016 7.672117 6.408796 7.374690 26 C 4.706477 8.060544 9.018480 7.374278 8.331493 27 C 6.081682 9.112437 10.053090 8.708661 9.671042 28 C 6.767405 9.314201 9.923401 9.180166 10.146018 29 C 6.299619 8.505609 8.723590 8.433632 9.385953 30 C 4.982917 7.369413 7.515864 7.048554 7.999971 31 C 8.198467 10.559747 11.175948 10.608400 11.573836 32 H 7.360606 6.779810 5.439307 4.591879 3.648238 33 H 7.421583 7.285954 2.759472 4.939705 4.600840 34 H 3.022058 2.592191 4.483352 2.429867 2.781078 35 H 6.231298 2.672181 4.491618 6.023298 6.351351 36 H 3.734840 5.608788 3.039397 3.327279 4.057637 37 H 2.446451 6.583758 8.092464 5.294198 6.157735 38 H 4.433837 8.163531 9.370961 7.229286 8.159261 39 H 6.779070 9.924355 11.073651 9.500586 10.453144 40 H 7.123299 8.915083 8.851170 9.049924 9.981610 41 H 4.918783 6.874145 6.579034 6.601325 7.521256 42 H 5.275754 6.505568 2.260661 3.352522 3.523883 43 H 4.703000 6.973794 3.833539 2.599849 2.704558 6 7 8 9 10 6 N 0.000000 7 N 2.252311 0.000000 8 N 2.186807 1.354668 0.000000 9 N 8.184112 6.621716 6.151238 0.000000 10 N 15.681143 14.238666 13.681869 7.618393 0.000000 11 C 1.354677 1.321081 2.090537 7.813720 15.413233 12 C 1.322467 2.200077 1.340690 7.195944 14.604155 13 C 3.609881 2.432703 1.452894 4.911379 12.369145 14 C 4.481149 2.871816 2.438677 3.779776 11.382600 15 C 4.926729 3.738698 3.287644 3.586616 10.941858 16 C 5.550117 4.224189 4.206888 3.991248 11.060325 17 C 6.150486 5.186677 5.149480 4.761801 11.237161 18 C 6.428488 5.862135 5.524171 5.009293 11.058986 19 C 5.680458 5.366172 4.757045 4.977184 11.295720 20 C 4.769368 4.270356 3.539576 4.481109 11.391507 21 C 5.780540 4.333612 3.761856 2.408443 9.953794 22 C 7.085792 5.394739 5.047689 1.301468 8.877383 23 C 9.194198 7.255914 7.183800 2.306865 7.768657 24 C 9.301898 7.567627 7.257866 1.376944 6.866000 25 C 10.628927 8.981060 8.587015 2.459193 5.390256 26 C 11.807171 10.040016 9.744832 3.736943 4.831835 27 C 13.040876 11.342270 10.981980 4.876444 3.509251 28 C 13.214936 11.691957 11.193973 5.074488 2.595237 29 C 12.181814 10.805299 10.209614 4.228921 3.510463 30 C 10.855483 9.431912 8.869724 2.845391 4.833229 31 C 14.573420 13.098173 12.564632 6.476475 1.159791 32 H 2.150476 2.100290 3.131220 8.565062 16.164002 33 H 2.150119 3.228136 2.129111 7.343440 14.526598 34 H 5.853187 4.201925 4.460173 4.102018 11.176983 35 H 7.467764 6.944346 6.606685 5.430367 10.758756 36 H 6.030858 4.880475 4.037369 2.570299 9.725819 37 H 10.054613 8.034038 8.076843 3.349663 7.731532 38 H 11.850388 9.953024 9.787401 4.090930 5.633239 39 H 13.950850 12.179310 11.880608 5.838994 3.490920 40 H 12.497835 11.280309 10.589002 4.861909 3.493138 41 H 10.078889 8.807515 8.150685 2.478410 5.649737 42 H 3.933201 3.307506 2.068397 4.962397 12.159575 43 H 4.154969 2.793133 2.085036 5.130899 12.479424 11 12 13 14 15 11 C 0.000000 12 C 2.092157 0.000000 13 C 3.480993 2.537418 0.000000 14 C 4.057256 3.614927 1.517758 0.000000 15 C 4.662029 4.124711 2.691158 1.570678 0.000000 16 C 5.049716 5.043671 3.894452 2.590594 1.479809 17 C 5.782888 5.747707 4.992593 3.828016 2.451824 18 C 6.360037 5.892257 5.311075 4.373046 2.813283 19 C 5.837626 4.978900 4.516244 3.893482 2.433463 20 C 4.888975 3.912968 3.184984 2.686304 1.470032 21 C 5.479270 4.794452 2.598790 1.469544 1.584041 22 C 6.612158 6.178167 3.885782 2.621241 2.680526 23 C 8.507219 8.408634 6.088445 4.794680 4.887633 24 C 8.798054 8.382206 6.045987 4.836343 4.719518 25 C 10.197214 9.653542 7.328647 6.190764 5.947836 26 C 11.284957 10.870372 8.493535 7.334540 7.187511 27 C 12.576114 12.063399 9.702494 8.585476 8.354966 28 C 12.883692 12.173578 9.895970 8.853019 8.476636 29 C 11.951611 11.107654 8.922983 7.939294 7.462612 30 C 10.587677 9.804379 7.595635 6.570101 6.132417 31 C 14.279846 13.510319 11.257064 10.248053 9.831847 32 H 1.080203 3.136216 4.463175 4.873809 5.430823 33 H 3.150208 1.079563 2.876742 4.063657 4.431603 34 H 5.116961 5.456712 4.160558 2.759516 2.219743 35 H 7.420932 6.943035 6.348357 5.372665 3.805406 36 H 5.952779 4.892973 2.757002 2.178427 2.211832 37 H 9.280729 9.332509 7.031588 5.735938 5.864776 38 H 11.217753 10.982140 8.579945 7.388735 7.383728 39 H 13.428852 12.998990 10.608299 9.477519 9.304179 40 H 12.375966 11.388693 9.316617 8.419488 7.843555 41 H 9.910714 8.999271 6.899741 5.948130 5.403742 42 H 4.145439 2.666267 1.086398 2.176399 2.905376 43 H 3.904065 3.175180 1.093001 2.120648 3.560885 16 17 18 19 20 16 C 0.000000 17 C 1.346399 0.000000 18 C 2.412867 1.449184 0.000000 19 C 2.772652 2.381073 1.350116 0.000000 20 C 2.440517 2.730527 2.350616 1.335754 0.000000 21 C 2.639623 3.732607 4.054875 3.638274 2.644949 22 C 3.100797 4.135021 4.640611 4.577976 3.861021 23 C 4.748702 5.590528 6.309145 6.614979 6.126471 24 C 4.819397 5.536489 5.946557 6.131904 5.729613 25 C 6.056253 6.587442 6.803110 7.013409 6.773097 26 C 7.171220 7.702819 8.028404 8.334814 8.100382 27 C 8.360149 8.779941 8.969986 9.279127 9.146558 28 C 8.592684 8.894477 8.856581 9.087326 9.061547 29 C 7.696549 7.957820 7.771048 7.899509 7.904197 30 C 6.388163 6.754338 6.668191 6.772989 6.673010 31 C 9.949492 10.175044 10.051523 10.286414 10.334574 32 H 5.578508 6.238036 6.942826 6.575177 5.731845 33 H 5.522863 6.137607 6.035533 4.945769 3.930667 34 H 1.082034 2.111733 3.398042 3.854519 3.429475 35 H 3.307181 2.186106 1.088457 2.159849 3.326936 36 H 3.478969 4.385708 4.370499 3.695241 2.711683 37 H 5.577221 6.363925 7.170087 7.581705 7.136648 38 H 7.269923 7.892080 8.398967 8.757991 8.443321 39 H 9.244541 9.674266 9.935536 10.295066 10.154423 40 H 8.157056 8.315406 7.941962 7.995261 8.094770 41 H 5.797151 6.124403 5.883654 5.863605 5.783273 42 H 4.304753 5.247016 5.269377 4.266089 2.962122 43 H 4.680921 5.880303 6.294737 5.549956 4.219308 21 22 23 24 25 21 C 0.000000 22 C 1.477153 0.000000 23 C 3.889247 2.423874 0.000000 24 C 3.612191 2.217250 1.367359 0.000000 25 C 4.863771 3.588606 2.539929 1.475897 0.000000 26 C 6.093499 4.721501 3.029759 2.508580 1.400429 27 C 7.278759 5.973955 4.411035 3.779783 2.421912 28 C 7.450192 6.309385 5.210517 4.270783 2.795020 29 C 6.490098 5.520763 4.950568 3.765075 2.421810 30 C 5.130569 4.135887 3.768300 2.485931 1.399889 31 C 8.828368 7.727490 6.621906 5.706215 4.230465 32 H 6.304974 7.325804 9.050348 9.461558 10.889504 33 H 5.010994 6.462678 8.797752 8.609921 9.786136 34 H 2.962564 3.079896 4.316036 4.690149 6.019498 35 H 4.885545 5.277280 6.696160 6.245352 6.910367 36 H 1.085143 2.128391 4.478822 3.909786 4.946453 37 H 4.932025 3.482960 1.080076 2.210874 2.943504 38 H 6.288637 4.841016 2.738708 2.738052 2.162304 39 H 8.220193 6.865898 5.072835 4.653786 3.404691 40 H 6.950834 6.156491 5.889948 4.632648 3.404650 41 H 4.480489 3.741655 4.033839 2.677736 2.146991 42 H 2.758368 4.154020 6.488013 6.216878 7.367287 43 H 3.076808 4.111410 6.090097 6.144414 7.430013 26 27 28 29 30 26 C 0.000000 27 C 1.385499 0.000000 28 C 2.408199 1.399635 0.000000 29 C 2.787589 2.425000 1.399016 0.000000 30 C 2.412719 2.787793 2.408279 1.386057 0.000000 31 C 3.720289 2.454083 1.435446 2.454699 3.721193 32 H 11.919406 13.236852 13.612952 12.730813 11.357093 33 H 11.056849 12.181276 12.176331 11.041214 9.793346 34 H 6.990223 8.252153 8.658420 7.906268 6.579189 35 H 8.089154 8.909355 8.703484 7.627747 6.657649 36 H 6.250217 7.318803 7.318965 6.247420 4.960193 37 H 2.923916 4.254136 5.283865 5.303704 4.304035 38 H 1.084356 2.131403 3.384877 3.871783 3.401476 39 H 2.147077 1.083965 2.156788 3.406799 3.871741 40 H 3.871656 3.406927 2.156191 1.084074 2.147689 41 H 3.391951 3.871096 3.392890 2.145205 1.083341 42 H 8.609918 9.730026 9.774238 8.704870 7.438310 43 H 8.498978 9.723584 10.003618 9.119355 7.804327 31 32 33 34 35 31 C 0.000000 32 H 15.022053 0.000000 33 H 13.465092 4.165620 0.000000 34 H 10.046612 5.512319 6.079468 0.000000 35 H 9.808596 7.970377 7.032378 4.190594 0.000000 36 H 8.636677 6.876033 4.876325 3.972010 5.134094 37 H 6.623876 9.745229 9.775805 5.018203 7.497413 38 H 4.583469 11.782917 11.262620 6.929032 8.530611 39 H 2.674934 14.052409 13.153515 9.056133 9.862341 40 H 2.676020 13.196846 11.228008 8.489793 7.721760 41 H 4.597153 10.724808 8.921477 6.142268 5.904398 42 H 11.081869 5.194616 2.573164 4.781404 6.252554 43 H 11.366386 4.810918 3.530127 4.758664 7.315554 36 37 38 39 40 36 H 0.000000 37 H 5.551284 0.000000 38 H 6.588949 2.281074 0.000000 39 H 8.308914 4.708385 2.454778 0.000000 40 H 6.577775 6.321357 4.955820 4.301701 0.000000 41 H 4.180406 4.774908 4.295211 4.955047 2.476678 42 H 2.493514 7.494849 8.824135 10.685850 8.982460 43 H 3.218094 6.969067 8.504721 10.575885 9.575008 41 42 43 41 H 0.000000 42 H 6.643254 0.000000 43 H 7.204059 1.776959 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3249930 0.0642614 0.0618947 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.0093066763 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2862.9751855779 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ 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-94797.chk" B after Tr= -0.000002 -0.000001 0.000000 Rot= 1.000000 0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36561243. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 190. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 3314 1211. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 190. Iteration 1 A^-1*A deviation from orthogonality is 2.94D-15 for 2706 1732. Error on total polarization charges = 0.00838 SCF Done: E(RwB97XD) = -1754.31092692 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 0.000001597 -0.000000329 0.000000113 2 9 -0.000000092 -0.000002422 -0.000000147 3 9 -0.000001326 0.000001062 -0.000000029 4 8 0.000001445 0.000000560 0.000000132 5 1 0.000001643 0.000000629 0.000000172 6 7 0.000000307 0.000001870 0.000000133 7 7 0.000001350 0.000001263 0.000000166 8 7 0.000000526 0.000001771 0.000000176 9 7 -0.000000027 0.000000026 0.000000013 10 7 -0.000001641 -0.000001378 -0.000000142 11 6 0.000001118 0.000001341 0.000000184 12 6 -0.000000065 0.000002052 0.000000118 13 6 0.000000420 0.000001831 0.000000113 14 6 0.000000543 0.000000738 0.000000094 15 6 -0.000000136 0.000000208 -0.000000005 16 6 0.000000082 -0.000000905 -0.000000024 17 6 -0.000000633 -0.000001533 -0.000000168 18 6 -0.000001407 -0.000001394 -0.000000207 19 6 -0.000001699 -0.000000536 -0.000000169 20 6 -0.000001273 0.000000285 -0.000000088 21 6 0.000000077 0.000000625 0.000000034 22 6 0.000000469 0.000000129 0.000000054 23 6 0.000001403 -0.000000660 0.000000051 24 6 0.000000502 -0.000000469 -0.000000003 25 6 0.000000060 -0.000000643 -0.000000040 26 6 0.000000578 -0.000000968 0.000000004 27 6 0.000000166 -0.000001041 -0.000000005 28 6 -0.000000840 -0.000001029 -0.000000056 29 6 -0.000001403 -0.000000763 -0.000000059 30 6 -0.000000923 -0.000000520 -0.000000086 31 6 -0.000001182 -0.000001350 -0.000000429 32 1 0.000001630 0.000001066 0.000000187 33 1 -0.000000691 0.000002439 0.000000105 34 1 0.000000847 -0.000001074 0.000000014 35 1 -0.000001948 -0.000001940 -0.000000285 36 1 -0.000000504 0.000001098 0.000000035 37 1 0.000001923 -0.000001039 0.000000083 38 1 0.000001338 -0.000001073 0.000000039 39 1 0.000000582 -0.000001410 -0.000000063 40 1 -0.000002102 -0.000000639 -0.000000216 41 1 -0.000001323 -0.000000270 -0.000000130 42 1 -0.000000308 0.000002104 0.000000112 43 1 0.000000920 0.000002288 0.000000218 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002439 RMS 0.000000965 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 0.000000035 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 56 DE= -2.86D-11 DEPred=-8.74D-12 R= 3.28D+00 Trust test= 3.28D+00 RLast= 2.37D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 ITU= 0 -1 -1 -1 -1 0 -1 -1 0 -1 -1 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 1 1 1 1 1 1 1 1 -1 1 0 Eigenvalues --- 0.00189 0.00265 0.00337 0.00933 0.01147 Eigenvalues --- 0.01205 0.01537 0.01588 0.01657 0.01813 Eigenvalues --- 0.01858 0.01898 0.01968 0.02049 0.02101 Eigenvalues --- 0.02118 0.02147 0.02156 0.02164 0.02195 Eigenvalues --- 0.02212 0.02220 0.02237 0.02252 0.02381 Eigenvalues --- 0.02453 0.02516 0.02535 0.02595 0.02773 Eigenvalues --- 0.03122 0.03398 0.04814 0.05211 0.05364 Eigenvalues --- 0.05690 0.05843 0.06529 0.06778 0.07141 Eigenvalues --- 0.07921 0.08249 0.09227 0.10062 0.12073 Eigenvalues --- 0.13045 0.15121 0.15849 0.15917 0.15957 Eigenvalues --- 0.15980 0.16000 0.16007 0.16012 0.16109 Eigenvalues --- 0.16560 0.17685 0.18891 0.20411 0.20778 Eigenvalues --- 0.22014 0.22573 0.22848 0.22938 0.23805 Eigenvalues --- 0.23956 0.24203 0.24602 0.24640 0.25003 Eigenvalues --- 0.25016 0.25265 0.25511 0.25986 0.28175 Eigenvalues --- 0.29081 0.29916 0.30420 0.30901 0.32428 Eigenvalues --- 0.33238 0.33969 0.34359 0.34783 0.34988 Eigenvalues --- 0.35141 0.35157 0.35272 0.35376 0.35404 Eigenvalues --- 0.35435 0.35475 0.35619 0.35711 0.35780 Eigenvalues --- 0.35988 0.36101 0.36681 0.40325 0.41792 Eigenvalues --- 0.42113 0.42547 0.44111 0.45817 0.46484 Eigenvalues --- 0.46625 0.47787 0.48200 0.48983 0.50221 Eigenvalues --- 0.50722 0.51229 0.51641 0.52327 0.53579 Eigenvalues --- 0.54820 0.56451 0.56958 0.58225 0.60696 Eigenvalues --- 0.64428 0.68328 1.28407 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 56 55 54 53 52 51 50 49 48 47 RFO step: Lambda=-1.68130458D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.88639510D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001242 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29304 0.00000 0.00000 0.00000 0.00000 3.29304 R2 3.24018 -0.00000 0.00000 -0.00000 -0.00000 3.24018 R3 2.53678 -0.00000 0.00000 -0.00000 -0.00000 2.53678 R4 2.55221 0.00000 0.00000 0.00000 0.00000 2.55221 R5 1.84800 -0.00000 0.00000 0.00000 0.00000 1.84800 R6 2.60080 -0.00000 0.00000 -0.00000 -0.00000 2.60080 R7 2.55997 0.00000 0.00000 0.00000 0.00000 2.55997 R8 2.49910 0.00000 0.00000 -0.00000 -0.00000 2.49910 R9 2.55995 0.00000 0.00000 0.00000 0.00000 2.55995 R10 2.49648 -0.00000 0.00000 -0.00000 -0.00000 2.49648 R11 2.53354 -0.00000 0.00000 0.00000 0.00000 2.53354 R12 2.74557 -0.00000 0.00000 -0.00000 -0.00000 2.74557 R13 2.45942 0.00000 0.00000 -0.00000 -0.00000 2.45942 R14 2.60205 -0.00000 0.00000 -0.00000 -0.00000 2.60205 R15 2.19169 0.00000 0.00000 0.00000 0.00000 2.19169 R16 2.04129 0.00000 0.00000 0.00000 0.00000 2.04129 R17 2.04008 0.00000 0.00000 -0.00000 -0.00000 2.04008 R18 2.86815 -0.00000 0.00000 0.00000 0.00000 2.86815 R19 2.05300 -0.00000 0.00000 -0.00000 -0.00000 2.05300 R20 2.06547 0.00000 0.00000 0.00000 0.00000 2.06547 R21 2.96815 0.00000 0.00000 0.00000 0.00000 2.96816 R22 2.77704 0.00000 0.00000 -0.00000 -0.00000 2.77703 R23 2.79643 0.00000 0.00000 -0.00000 -0.00000 2.79643 R24 2.77796 0.00000 0.00000 -0.00000 -0.00000 2.77796 R25 2.99340 0.00000 0.00000 0.00000 0.00000 2.99340 R26 2.54433 0.00000 0.00000 0.00000 0.00000 2.54433 R27 2.04475 0.00000 0.00000 0.00000 0.00000 2.04475 R28 2.73856 0.00000 0.00000 -0.00000 -0.00000 2.73856 R29 2.55135 -0.00000 0.00000 0.00000 0.00000 2.55135 R30 2.05688 0.00000 0.00000 0.00000 0.00000 2.05689 R31 2.52421 -0.00000 0.00000 0.00000 0.00000 2.52421 R32 2.79142 0.00000 0.00000 0.00000 0.00000 2.79142 R33 2.05062 0.00000 0.00000 0.00000 0.00000 2.05062 R34 2.58393 -0.00000 0.00000 -0.00000 -0.00000 2.58393 R35 2.04105 -0.00000 0.00000 0.00000 0.00000 2.04105 R36 2.78904 0.00000 0.00000 -0.00000 -0.00000 2.78904 R37 2.64643 -0.00000 0.00000 -0.00000 -0.00000 2.64643 R38 2.64541 -0.00000 0.00000 -0.00000 -0.00000 2.64541 R39 2.61821 -0.00000 0.00000 0.00000 0.00000 2.61821 R40 2.04914 0.00000 0.00000 0.00000 0.00000 2.04914 R41 2.64493 -0.00000 0.00000 -0.00000 -0.00000 2.64493 R42 2.04840 -0.00000 0.00000 -0.00000 -0.00000 2.04840 R43 2.64376 -0.00000 0.00000 -0.00000 -0.00000 2.64376 R44 2.71260 -0.00000 0.00000 -0.00000 -0.00000 2.71260 R45 2.61927 -0.00000 0.00000 0.00000 0.00000 2.61927 R46 2.04860 -0.00000 0.00000 -0.00000 -0.00000 2.04860 R47 2.04722 0.00000 0.00000 0.00000 0.00000 2.04722 A1 1.55382 -0.00000 0.00000 -0.00000 -0.00000 1.55382 A2 1.86579 -0.00000 0.00000 0.00000 0.00000 1.86579 A3 1.79398 -0.00000 0.00000 0.00000 0.00000 1.79398 A4 1.79334 0.00000 0.00000 0.00000 0.00000 1.79334 A5 1.90975 -0.00000 0.00000 -0.00000 -0.00000 1.90975 A6 2.09552 -0.00000 0.00000 -0.00000 -0.00000 2.09552 A7 2.27767 0.00000 0.00000 0.00000 0.00000 2.27767 A8 1.94989 -0.00000 0.00000 -0.00000 -0.00000 1.94989 A9 2.00092 -0.00000 0.00000 0.00000 0.00000 2.00092 A10 2.15845 0.00000 0.00000 -0.00000 -0.00000 2.15845 A11 2.12382 0.00000 0.00000 0.00000 0.00000 2.12382 A12 1.92676 0.00000 0.00000 0.00000 0.00000 1.92676 A13 2.21229 0.00000 0.00000 0.00000 0.00000 2.21229 A14 2.14413 -0.00000 0.00000 -0.00000 -0.00000 2.14413 A15 1.92572 -0.00000 0.00000 -0.00000 -0.00000 1.92572 A16 1.88882 0.00000 0.00000 0.00000 0.00000 1.88882 A17 1.90501 0.00000 0.00000 -0.00000 -0.00000 1.90501 A18 1.96050 -0.00000 0.00000 -0.00000 -0.00000 1.96050 A19 1.87661 0.00000 0.00000 0.00000 0.00000 1.87661 A20 1.90664 -0.00000 0.00000 0.00000 0.00000 1.90664 A21 1.97503 0.00000 0.00000 0.00000 0.00000 1.97503 A22 2.00789 0.00000 0.00000 -0.00000 -0.00000 2.00789 A23 2.00664 0.00000 0.00000 0.00000 0.00000 2.00664 A24 2.11579 -0.00000 0.00000 -0.00000 -0.00000 2.11579 A25 2.11004 -0.00000 0.00000 0.00000 0.00000 2.11004 A26 2.02853 0.00000 0.00000 -0.00000 -0.00000 2.02853 A27 2.16575 -0.00000 0.00000 -0.00000 -0.00000 2.16575 A28 1.94870 -0.00000 0.00000 0.00000 0.00000 1.94870 A29 2.07590 0.00000 0.00000 0.00000 0.00000 2.07590 A30 2.09365 0.00000 0.00000 0.00000 0.00000 2.09365 A31 2.09915 -0.00000 0.00000 0.00000 0.00000 2.09916 A32 2.08197 0.00000 0.00000 0.00000 0.00000 2.08197 A33 2.10193 0.00000 0.00000 -0.00000 -0.00000 2.10193 A34 2.10913 0.00000 0.00000 -0.00000 -0.00000 2.10913 A35 2.07591 0.00000 0.00000 0.00000 0.00000 2.07591 A36 2.08196 -0.00000 0.00000 0.00000 0.00000 2.08196 A37 2.03346 0.00000 0.00000 0.00000 0.00000 2.03346 A38 2.06421 -0.00000 0.00000 -0.00000 -0.00000 2.06421 A39 2.16992 -0.00000 0.00000 -0.00000 -0.00000 2.16991 A40 2.13159 0.00000 0.00000 -0.00000 -0.00000 2.13159 A41 2.06231 -0.00000 0.00000 -0.00000 -0.00000 2.06231 A42 2.11704 -0.00000 0.00000 -0.00000 -0.00000 2.11704 A43 2.09820 0.00000 0.00000 0.00000 0.00000 2.09820 A44 2.19272 0.00000 0.00000 -0.00000 -0.00000 2.19272 A45 2.02819 -0.00000 0.00000 -0.00000 -0.00000 2.02819 A46 2.13288 0.00000 0.00000 -0.00000 -0.00000 2.13287 A47 1.92906 -0.00000 0.00000 -0.00000 -0.00000 1.92906 A48 1.94456 0.00000 0.00000 0.00000 0.00000 1.94456 A49 1.99223 0.00000 0.00000 0.00000 0.00000 1.99223 A50 2.19576 -0.00000 0.00000 -0.00000 -0.00000 2.19576 A51 2.09509 0.00000 0.00000 0.00000 0.00000 2.09509 A52 1.93201 0.00000 0.00000 0.00000 0.00000 1.93201 A53 2.10273 -0.00000 0.00000 0.00000 0.00000 2.10273 A54 2.24839 -0.00000 0.00000 -0.00000 -0.00000 2.24839 A55 1.99678 0.00000 0.00000 0.00000 0.00000 1.99678 A56 2.07776 -0.00000 0.00000 0.00000 0.00000 2.07776 A57 2.20861 0.00000 0.00000 -0.00000 -0.00000 2.20861 A58 2.11876 0.00000 0.00000 -0.00000 -0.00000 2.11876 A59 2.08765 0.00000 0.00000 0.00000 0.00000 2.08765 A60 2.07678 -0.00000 0.00000 0.00000 0.00000 2.07678 A61 2.10771 -0.00000 0.00000 -0.00000 -0.00000 2.10771 A62 2.10200 0.00000 0.00000 -0.00000 -0.00000 2.10200 A63 2.07341 0.00000 0.00000 0.00000 0.00000 2.07341 A64 2.08894 0.00000 0.00000 0.00000 0.00000 2.08894 A65 2.09960 -0.00000 0.00000 -0.00000 -0.00000 2.09960 A66 2.09463 0.00000 0.00000 0.00000 0.00000 2.09463 A67 2.09625 0.00000 0.00000 0.00000 0.00000 2.09625 A68 2.09265 -0.00000 0.00000 -0.00000 -0.00000 2.09265 A69 2.09428 -0.00000 0.00000 -0.00000 -0.00000 2.09428 A70 2.08913 0.00000 0.00000 -0.00000 -0.00000 2.08913 A71 2.09442 0.00000 0.00000 0.00000 0.00000 2.09442 A72 2.09963 -0.00000 0.00000 -0.00000 -0.00000 2.09963 A73 2.10754 -0.00000 0.00000 -0.00000 -0.00000 2.10754 A74 2.07912 0.00000 0.00000 -0.00000 -0.00000 2.07912 A75 2.09653 0.00000 0.00000 0.00000 0.00000 2.09653 A76 3.14130 -0.00000 0.00000 -0.00000 -0.00000 3.14130 A77 3.14161 0.00000 0.00000 0.00000 0.00000 3.14161 D1 0.00755 -0.00000 0.00000 -0.00000 -0.00000 0.00755 D2 3.13403 -0.00000 0.00000 -0.00000 -0.00000 3.13403 D3 -0.00857 0.00000 0.00000 0.00000 0.00000 -0.00857 D4 3.12222 0.00000 0.00000 -0.00000 -0.00000 3.12222 D5 -0.84983 0.00000 0.00000 0.00001 0.00001 -0.84981 D6 1.68634 -0.00000 0.00000 0.00001 0.00001 1.68635 D7 2.90928 0.00000 0.00000 0.00001 0.00001 2.90929 D8 -0.00811 0.00000 0.00000 -0.00000 -0.00000 -0.00811 D9 3.13417 0.00000 0.00000 0.00000 0.00000 3.13417 D10 0.00724 -0.00000 0.00000 0.00000 0.00000 0.00724 D11 -3.13090 0.00000 0.00000 0.00000 0.00000 -3.13090 D12 -0.00063 -0.00000 0.00000 0.00000 0.00000 -0.00063 D13 3.11945 -0.00000 0.00000 -0.00000 -0.00000 3.11945 D14 0.00553 -0.00000 0.00000 -0.00000 -0.00000 0.00553 D15 -3.13674 0.00000 0.00000 -0.00000 -0.00000 -3.13674 D16 -0.00442 0.00000 0.00000 -0.00000 -0.00000 -0.00442 D17 3.13389 -0.00000 0.00000 -0.00000 -0.00000 3.13389 D18 -3.12153 0.00000 0.00000 0.00001 0.00001 -3.12153 D19 0.01678 -0.00000 0.00000 0.00001 0.00001 0.01678 D20 -0.84181 -0.00000 0.00000 -0.00002 -0.00002 -0.84183 D21 -2.99325 -0.00000 0.00000 -0.00002 -0.00002 -2.99326 D22 1.21667 -0.00000 0.00000 -0.00002 -0.00002 1.21665 D23 2.27310 -0.00000 0.00000 -0.00002 -0.00002 2.27308 D24 0.12167 -0.00000 0.00000 -0.00002 -0.00002 0.12165 D25 -1.95160 -0.00000 0.00000 -0.00002 -0.00002 -1.95162 D26 -0.00427 0.00000 0.00000 0.00000 0.00000 -0.00427 D27 -3.13171 0.00000 0.00000 0.00000 0.00000 -3.13171 D28 -0.00262 -0.00000 0.00000 -0.00000 -0.00000 -0.00262 D29 -3.13488 -0.00000 0.00000 -0.00000 -0.00000 -3.13488 D30 1.17193 0.00000 0.00000 -0.00000 -0.00000 1.17193 D31 -1.32245 -0.00000 0.00000 -0.00000 -0.00000 -1.32245 D32 -2.62783 0.00000 0.00000 -0.00000 -0.00000 -2.62784 D33 -3.00211 -0.00000 0.00000 -0.00000 -0.00000 -3.00211 D34 0.78669 -0.00000 0.00000 -0.00000 -0.00000 0.78669 D35 -0.51870 0.00000 0.00000 0.00000 0.00000 -0.51870 D36 -0.90393 -0.00000 0.00000 -0.00000 -0.00000 -0.90393 D37 2.88488 -0.00000 0.00000 -0.00000 -0.00000 2.88488 D38 1.57949 0.00000 0.00000 0.00000 0.00000 1.57949 D39 -0.03445 -0.00000 0.00000 -0.00000 -0.00000 -0.03445 D40 -2.58444 -0.00000 0.00000 0.00000 0.00000 -2.58444 D41 2.44869 -0.00000 0.00000 -0.00000 -0.00000 2.44869 D42 -0.10130 -0.00000 0.00000 -0.00000 -0.00000 -0.10130 D43 0.07857 0.00000 0.00000 0.00000 0.00000 0.07857 D44 2.67211 -0.00000 0.00000 0.00000 0.00000 2.67211 D45 -2.39380 -0.00000 0.00000 -0.00000 -0.00000 -2.39381 D46 0.19973 -0.00000 0.00000 -0.00000 -0.00000 0.19973 D47 -2.89634 0.00000 0.00000 0.00001 0.00001 -2.89633 D48 0.26215 0.00000 0.00000 0.00001 0.00001 0.26216 D49 -0.27480 0.00000 0.00000 0.00001 0.00001 -0.27479 D50 2.88369 0.00000 0.00000 0.00001 0.00001 2.88369 D51 2.28129 0.00000 0.00000 0.00001 0.00001 2.28131 D52 -0.84340 0.00000 0.00000 0.00001 0.00001 -0.84339 D53 0.05891 -0.00000 0.00000 -0.00002 -0.00002 0.05889 D54 3.08813 -0.00000 0.00000 -0.00001 -0.00001 3.08812 D55 -2.51432 -0.00000 0.00000 -0.00001 -0.00001 -2.51433 D56 0.51491 -0.00000 0.00000 -0.00001 -0.00001 0.51490 D57 1.21947 -0.00000 0.00000 -0.00002 -0.00002 1.21945 D58 -2.03449 -0.00000 0.00000 -0.00001 -0.00001 -2.03451 D59 -0.22433 0.00000 0.00000 -0.00000 -0.00000 -0.22433 D60 -2.56577 0.00000 0.00000 -0.00000 -0.00000 -2.56577 D61 2.28271 0.00000 0.00000 0.00000 0.00000 2.28271 D62 -0.05874 0.00000 0.00000 0.00000 0.00000 -0.05874 D63 3.13203 -0.00000 0.00000 -0.00000 -0.00000 3.13203 D64 -0.20393 0.00000 0.00000 -0.00000 -0.00000 -0.20394 D65 -0.02665 0.00000 0.00000 -0.00000 -0.00000 -0.02665 D66 2.92057 0.00000 0.00000 -0.00000 -0.00000 2.92057 D67 -2.83768 0.00000 0.00000 -0.00000 -0.00000 -2.83768 D68 0.48450 -0.00000 0.00000 -0.00000 -0.00000 0.48450 D69 0.49456 -0.00000 0.00000 -0.00000 -0.00000 0.49456 D70 -2.46644 -0.00000 0.00000 -0.00000 -0.00000 -2.46644 D71 -0.25982 0.00000 0.00000 0.00000 0.00000 -0.25982 D72 2.68904 0.00000 0.00000 0.00000 0.00000 2.68904 D73 2.77081 -0.00000 0.00000 0.00001 0.00001 2.77082 D74 -0.25483 -0.00000 0.00000 0.00000 0.00000 -0.25483 D75 -0.06910 0.00000 0.00000 0.00001 0.00001 -0.06910 D76 3.05656 -0.00000 0.00000 0.00000 0.00000 3.05657 D77 1.26327 0.00000 0.00000 0.00001 0.00001 1.26328 D78 -1.89425 0.00000 0.00000 0.00001 0.00001 -1.89424 D79 -2.68463 0.00000 0.00000 0.00001 0.00001 -2.68462 D80 0.44104 0.00000 0.00000 0.00000 0.00000 0.44104 D81 0.00825 -0.00000 0.00000 0.00000 0.00000 0.00825 D82 3.13969 0.00000 0.00000 0.00000 0.00000 3.13969 D83 -3.12139 0.00000 0.00000 0.00000 0.00000 -3.12139 D84 0.01005 0.00000 0.00000 0.00000 0.00000 0.01005 D85 -2.95309 0.00000 0.00000 0.00001 0.00001 -2.95308 D86 0.18896 0.00000 0.00000 0.00001 0.00001 0.18897 D87 0.19908 0.00000 0.00000 0.00001 0.00001 0.19909 D88 -2.94205 0.00000 0.00000 0.00001 0.00001 -2.94204 D89 -3.13228 -0.00000 0.00000 -0.00000 -0.00000 -3.13228 D90 0.02182 0.00000 0.00000 0.00000 0.00000 0.02182 D91 0.00885 -0.00000 0.00000 -0.00000 -0.00000 0.00885 D92 -3.12023 0.00000 0.00000 0.00000 0.00000 -3.12023 D93 3.13425 0.00000 0.00000 0.00000 0.00000 3.13425 D94 -0.00632 0.00000 0.00000 0.00000 0.00000 -0.00632 D95 -0.00689 -0.00000 0.00000 -0.00000 -0.00000 -0.00689 D96 3.13573 0.00000 0.00000 -0.00000 -0.00000 3.13573 D97 -0.00478 0.00000 0.00000 0.00000 0.00000 -0.00478 D98 -3.14010 0.00000 0.00000 0.00000 0.00000 -3.14010 D99 3.12451 -0.00000 0.00000 -0.00000 -0.00000 3.12450 D100 -0.01082 -0.00000 0.00000 -0.00000 -0.00000 -0.01082 D101 -0.00135 -0.00000 0.00000 -0.00000 -0.00000 -0.00135 D102 -3.13954 -0.00000 0.00000 0.00000 0.00000 -3.13954 D103 3.13399 -0.00000 0.00000 -0.00000 -0.00000 3.13399 D104 -0.00420 -0.00000 0.00000 -0.00000 -0.00000 -0.00420 D105 0.00328 -0.00000 0.00000 -0.00000 -0.00000 0.00328 D106 -3.14003 -0.00000 0.00000 -0.00000 -0.00000 -3.14003 D107 3.14146 -0.00000 0.00000 -0.00000 -0.00000 3.14146 D108 -0.00185 -0.00000 0.00000 -0.00000 -0.00000 -0.00185 D109 0.00090 0.00000 0.00000 0.00000 0.00000 0.00090 D110 3.14146 0.00000 0.00000 0.00000 0.00000 3.14146 D111 -3.13897 0.00000 0.00000 0.00000 0.00000 -3.13897 D112 0.00159 -0.00000 0.00000 0.00000 0.00000 0.00159 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000072 0.000006 NO RMS Displacement 0.000012 0.000004 NO Predicted change in Energy=-7.275143D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.698684 5.255591 7.297048 2 9 0 -1.098347 8.020918 3.889309 3 9 0 3.916417 9.708266 4.006340 4 8 0 3.114780 5.639109 4.848432 5 1 0 3.293405 5.419490 3.912386 6 7 0 5.245545 7.458529 0.932334 7 7 0 4.379138 6.034005 2.446592 8 7 0 4.970312 7.082073 3.068839 9 7 0 2.057561 7.509874 8.469820 10 7 0 -0.507782 9.397716 15.390440 11 6 0 4.568094 6.309412 1.168429 12 6 0 5.475825 7.918179 2.150780 13 6 0 4.955349 7.170340 4.518972 14 6 0 3.553396 6.928319 5.047690 15 6 0 2.441496 8.032683 4.942348 16 6 0 1.081363 7.560711 4.600131 17 6 0 0.136011 8.437714 4.212878 18 6 0 0.376405 9.857430 4.376431 19 6 0 1.664989 10.258649 4.339134 20 6 0 2.680483 9.398549 4.454201 21 6 0 3.101107 7.551014 6.299586 22 6 0 2.320491 6.882246 7.360420 23 6 0 1.044258 5.475794 8.866505 24 6 0 1.333894 6.725474 9.339877 25 6 0 0.939468 7.282814 10.648339 26 6 0 0.403423 6.470787 11.655548 27 6 0 0.027352 7.009765 12.875254 28 6 0 0.189712 8.380496 13.107016 29 6 0 0.730804 9.201258 12.111621 30 6 0 1.101334 8.651358 10.894464 31 6 0 -0.196030 8.943298 14.369934 32 1 0 4.204364 5.657445 0.387739 33 1 0 5.989670 8.831455 2.410293 34 1 0 0.851253 6.506432 4.679779 35 1 0 -0.454197 10.488495 4.687229 36 1 0 3.741257 8.326360 6.707730 37 1 0 0.481684 4.685450 9.341301 38 1 0 0.286228 5.404469 11.497252 39 1 0 -0.385486 6.374018 13.650089 40 1 0 0.857149 10.262475 12.293479 41 1 0 1.520906 9.280583 10.118795 42 1 0 5.341400 8.145019 4.803978 43 1 0 5.601836 6.391934 4.932238 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.204143 0.000000 3 F 5.964345 5.292324 0.000000 4 O 2.854493 4.933900 4.231995 0.000000 5 H 3.745121 5.104454 4.334810 0.977917 0.000000 6 N 7.612012 7.021748 4.034527 4.815213 4.104783 7 N 5.596220 6.002674 4.018348 2.742879 1.924837 8 N 5.649543 6.195419 2.981022 2.948236 2.507543 9 N 2.566316 5.585876 5.311396 4.210929 5.164032 10 N 9.355677 11.598291 12.217516 11.763673 12.728748 11 C 6.848651 6.514675 4.475559 4.012961 3.153743 12 C 6.916664 6.800939 3.013182 4.248061 3.756283 13 C 4.689332 6.145502 2.789846 2.416798 2.489073 14 C 3.361188 4.916740 2.990702 1.376282 1.906063 15 C 3.715995 3.693172 2.420554 2.488238 2.935192 16 C 3.601114 2.338417 3.605844 2.808735 3.154513 17 C 4.698932 1.342407 3.993548 4.136325 4.378254 18 C 5.608506 2.405194 3.562429 5.051308 5.330997 19 C 5.812140 3.584105 2.341495 4.868412 5.123604 20 C 5.119551 4.061591 1.350569 3.804921 4.062284 21 C 2.868917 4.864737 3.252298 2.400295 3.206103 22 C 1.742603 5.003363 4.667250 2.913137 3.869775 23 C 1.714631 5.986726 7.055800 4.523123 5.441059 24 C 2.542986 6.107591 6.634236 4.952254 5.916328 25 C 3.989636 7.098026 7.672105 6.408796 7.374691 26 C 4.706477 8.060564 9.018468 7.374277 8.331493 27 C 6.081682 9.112455 10.053077 8.708661 9.671043 28 C 6.767404 9.314211 9.923387 9.180165 10.146019 29 C 6.299619 8.505610 8.723575 8.433632 9.385955 30 C 4.982917 7.369413 7.515850 7.048554 7.999973 31 C 8.198466 10.559757 11.175933 10.608399 11.573837 32 H 7.360602 6.779804 5.439333 4.591875 3.648233 33 H 7.421572 7.285907 2.759446 4.939696 4.600830 34 H 3.022059 2.592191 4.483357 2.429865 2.781086 35 H 6.231319 2.672178 4.491618 6.023299 6.351355 36 H 3.734839 5.608793 3.039383 3.327279 4.057637 37 H 2.446451 6.583773 8.092458 5.294198 6.157736 38 H 4.433837 8.163557 9.370950 7.229285 8.159260 39 H 6.779070 9.924378 11.073639 9.500585 10.453145 40 H 7.123299 8.915078 8.851155 9.049924 9.981611 41 H 4.918783 6.874136 6.579019 6.601325 7.521257 42 H 5.275753 6.505564 2.260652 3.352521 3.523880 43 H 4.702998 6.973790 3.833535 2.599850 2.704552 6 7 8 9 10 6 N 0.000000 7 N 2.252311 0.000000 8 N 2.186807 1.354668 0.000000 9 N 8.184105 6.621721 6.151238 0.000000 10 N 15.681136 14.238670 13.681870 7.618393 0.000000 11 C 1.354677 1.321081 2.090537 7.813719 15.413232 12 C 1.322467 2.200077 1.340690 7.195937 14.604149 13 C 3.609881 2.432702 1.452894 4.911380 12.369148 14 C 4.481143 2.871821 2.438676 3.779776 11.382599 15 C 4.926718 3.738712 3.287644 3.586613 10.941854 16 C 5.550098 4.224202 4.206884 3.991246 11.060322 17 C 6.150455 5.186686 5.149471 4.761807 11.237169 18 C 6.428456 5.862143 5.524163 5.009305 11.059001 19 C 5.680435 5.366185 4.757041 4.977192 11.295729 20 C 4.769357 4.270372 3.539577 4.481107 11.391503 21 C 5.780533 4.333618 3.761856 2.408443 9.953794 22 C 7.085784 5.394743 5.047688 1.301468 8.877383 23 C 9.194189 7.255915 7.183798 2.306865 7.768657 24 C 9.301890 7.567630 7.257865 1.376944 6.866000 25 C 10.628919 8.981064 8.587014 2.459194 5.390256 26 C 11.807162 10.040018 9.744830 3.736942 4.831834 27 C 13.040868 11.342272 10.981978 4.876444 3.509250 28 C 13.214929 11.691961 11.193973 5.074488 2.595237 29 C 12.181807 10.805305 10.209616 4.228921 3.510462 30 C 10.855476 9.431918 8.869727 2.845392 4.833229 31 C 14.573413 13.098177 12.564633 6.476475 1.159791 32 H 2.150476 2.100290 3.131220 8.565063 16.164003 33 H 2.150119 3.228136 2.129111 7.343428 14.526588 34 H 5.853172 4.201938 4.460172 4.102010 11.176974 35 H 7.467729 6.944354 6.606677 5.430388 10.758782 36 H 6.030854 4.880480 4.037369 2.570301 9.725821 37 H 10.054604 8.034038 8.076841 3.349663 7.731531 38 H 11.850379 9.953024 9.787397 4.090928 5.633239 39 H 13.950841 12.179311 11.880605 5.838993 3.490920 40 H 12.497829 11.280317 10.589006 4.861910 3.493138 41 H 10.078883 8.807523 8.150689 2.478413 5.649737 42 H 3.933202 3.307506 2.068397 4.962399 12.159579 43 H 4.154973 2.793125 2.085036 5.130903 12.479429 11 12 13 14 15 11 C 0.000000 12 C 2.092157 0.000000 13 C 3.480992 2.537418 0.000000 14 C 4.057256 3.614919 1.517758 0.000000 15 C 4.662033 4.124696 2.691160 1.570680 0.000000 16 C 5.049715 5.043649 3.894450 2.590593 1.479808 17 C 5.782879 5.747675 4.992590 3.828015 2.451823 18 C 6.360028 5.892223 5.311073 4.373047 2.813283 19 C 5.837625 4.978871 4.516244 3.893485 2.433465 20 C 4.888982 3.912950 3.184984 2.686306 1.470031 21 C 5.479270 4.794443 2.598790 1.469544 1.584041 22 C 6.612157 6.178158 3.885782 2.621240 2.680526 23 C 8.507215 8.408626 6.088445 4.794680 4.887633 24 C 8.798052 8.382198 6.045988 4.836342 4.719516 25 C 10.197212 9.653534 7.328649 6.190764 5.947833 26 C 11.284954 10.870364 8.493534 7.334538 7.187510 27 C 12.576111 12.063391 9.702493 8.585475 8.354965 28 C 12.883691 12.173571 9.895973 8.853018 8.476633 29 C 11.951611 11.107648 8.922988 7.939294 7.462607 30 C 10.587677 9.804373 7.595640 6.570102 6.132412 31 C 14.279845 13.510312 11.257066 10.248052 9.831843 32 H 1.080203 3.136216 4.463174 4.873810 5.430831 33 H 3.150208 1.079563 2.876743 4.063646 4.431578 34 H 5.116962 5.456695 4.160557 2.759514 2.219742 35 H 7.420922 6.943000 6.348358 5.372669 3.805408 36 H 5.952780 4.892967 2.757002 2.178427 2.211831 37 H 9.280724 9.332501 7.031587 5.735937 5.864778 38 H 11.217749 10.982130 8.579941 7.388732 7.383729 39 H 13.428849 12.998981 10.608297 9.477517 9.304179 40 H 12.375967 11.388688 9.316625 8.419489 7.843548 41 H 9.910715 8.999266 6.899749 5.948132 5.403734 42 H 4.145440 2.666268 1.086398 2.176399 2.905376 43 H 3.904062 3.175187 1.093001 2.120648 3.560886 16 17 18 19 20 16 C 0.000000 17 C 1.346399 0.000000 18 C 2.412866 1.449183 0.000000 19 C 2.772654 2.381075 1.350117 0.000000 20 C 2.440518 2.730527 2.350615 1.335754 0.000000 21 C 2.639623 3.732611 4.054883 3.638282 2.644949 22 C 3.100798 4.135028 4.640623 4.577985 3.861021 23 C 4.748705 5.590539 6.309161 6.614990 6.126472 24 C 4.819397 5.536498 5.946572 6.131914 5.729612 25 C 6.056251 6.587450 6.803125 7.013419 6.773095 26 C 7.171223 7.702834 8.028425 8.334827 8.100381 27 C 8.360152 8.779955 8.970006 9.279140 9.146558 28 C 8.592682 8.894485 8.856596 9.087335 9.061544 29 C 7.696542 7.957821 7.771056 7.899514 7.904192 30 C 6.388156 6.754338 6.668199 6.772993 6.673005 31 C 9.949489 10.175051 10.051538 10.286422 10.334570 32 H 5.578513 6.238035 6.942824 6.575183 5.731857 33 H 5.522831 6.137562 6.035483 4.945723 3.930633 34 H 1.082034 2.111733 3.398041 3.854521 3.429476 35 H 3.307181 2.186105 1.088457 2.159849 3.326935 36 H 3.478969 4.385714 4.370509 3.695250 2.711682 37 H 5.577225 6.363938 7.170104 7.581717 7.136649 38 H 7.269931 7.892101 8.398993 8.758007 8.443323 39 H 9.244546 9.674284 9.935561 10.295081 10.154423 40 H 8.157046 8.315402 7.941966 7.995262 8.094763 41 H 5.797138 6.124396 5.883654 5.863604 5.783266 42 H 4.304752 5.247013 5.269376 4.266089 2.962122 43 H 4.680920 5.880301 6.294737 5.549957 4.219308 21 22 23 24 25 21 C 0.000000 22 C 1.477153 0.000000 23 C 3.889246 2.423874 0.000000 24 C 3.612191 2.217250 1.367359 0.000000 25 C 4.863771 3.588605 2.539928 1.475897 0.000000 26 C 6.093498 4.721500 3.029759 2.508580 1.400429 27 C 7.278758 5.973955 4.411035 3.779783 2.421912 28 C 7.450193 6.309385 5.210516 4.270783 2.795019 29 C 6.490099 5.520763 4.950567 3.765075 2.421810 30 C 5.130571 4.135888 3.768300 2.485931 1.399889 31 C 8.828368 7.727490 6.621906 5.706215 4.230465 32 H 6.304976 7.325804 9.050345 9.461557 10.889504 33 H 5.010981 6.462666 8.797740 8.609909 9.786125 34 H 2.962561 3.079892 4.316033 4.690143 6.019490 35 H 4.885558 5.277298 6.696184 6.245377 6.910393 36 H 1.085143 2.128391 4.478822 3.909787 4.946455 37 H 4.932024 3.482960 1.080076 2.210874 2.943504 38 H 6.288635 4.841015 2.738709 2.738052 2.162303 39 H 8.220192 6.865897 5.072835 4.653786 3.404691 40 H 6.950836 6.156491 5.889947 4.632647 3.404650 41 H 4.480492 3.741656 4.033838 2.677736 2.146991 42 H 2.758369 4.154021 6.488013 6.216879 7.367290 43 H 3.076809 4.111411 6.090097 6.144417 7.430017 26 27 28 29 30 26 C 0.000000 27 C 1.385499 0.000000 28 C 2.408199 1.399635 0.000000 29 C 2.787589 2.425000 1.399015 0.000000 30 C 2.412719 2.787793 2.408279 1.386057 0.000000 31 C 3.720289 2.454083 1.435446 2.454699 3.721193 32 H 11.919404 13.236851 13.612952 12.730815 11.357094 33 H 11.056837 12.181264 12.176320 11.041204 9.793336 34 H 6.990220 8.252149 8.658411 7.906255 6.579176 35 H 8.089188 8.909389 8.703511 7.627765 6.657666 36 H 6.250215 7.318802 7.318967 6.247424 4.960198 37 H 2.923917 4.254136 5.283864 5.303702 4.304033 38 H 1.084356 2.131403 3.384877 3.871783 3.401476 39 H 2.147077 1.083965 2.156788 3.406799 3.871741 40 H 3.871656 3.406926 2.156191 1.084074 2.147689 41 H 3.391951 3.871096 3.392890 2.145206 1.083341 42 H 8.609917 9.730026 9.774241 8.704877 7.438317 43 H 8.498977 9.723584 10.003623 9.119363 7.804336 31 32 33 34 35 31 C 0.000000 32 H 15.022054 0.000000 33 H 13.465081 4.165620 0.000000 34 H 10.046603 5.512326 6.079443 0.000000 35 H 9.808622 7.970373 7.032328 4.190594 0.000000 36 H 8.636679 6.876035 4.876315 3.972008 5.134110 37 H 6.623875 9.745225 9.775794 5.018202 7.497439 38 H 4.583469 11.782914 11.262607 6.929035 8.530649 39 H 2.674934 14.052407 13.153503 9.056132 9.862378 40 H 2.676019 13.196848 11.227999 8.489777 7.721771 41 H 4.597153 10.724810 8.921467 6.142251 5.904405 42 H 11.081873 5.194617 2.573165 4.781402 6.252556 43 H 11.366390 4.810913 3.530140 4.758664 7.315557 36 37 38 39 40 36 H 0.000000 37 H 5.551283 0.000000 38 H 6.588945 2.281078 0.000000 39 H 8.308912 4.708386 2.454778 0.000000 40 H 6.577782 6.321355 4.955820 4.301701 0.000000 41 H 4.180415 4.774906 4.295211 4.955047 2.476678 42 H 2.493514 7.494849 8.824131 10.685849 8.982469 43 H 3.218094 6.969066 8.504715 10.575882 9.575020 41 42 43 41 H 0.000000 42 H 6.643265 0.000000 43 H 7.204072 1.776959 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3249929 0.0642614 0.0618947 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.0093064807 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2862.9751853836 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ 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-94797.chk" B after Tr= -0.000012 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= 36561243. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1377. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 1876 1314. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2471. Iteration 1 A^-1*A deviation from orthogonality is 2.40D-15 for 1957 1833. Error on total polarization charges = 0.00838 SCF Done: E(RwB97XD) = -1754.31092692 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 0.000001617 -0.000000165 0.000000106 2 9 -0.000000314 -0.000002462 -0.000000200 3 9 -0.000001416 0.000001075 -0.000000056 4 8 0.000001476 0.000000553 0.000000173 5 1 0.000001635 0.000000616 0.000000160 6 7 0.000000445 0.000001734 0.000000173 7 7 0.000001080 0.000001378 0.000000171 8 7 0.000000521 0.000001703 0.000000108 9 7 0.000000122 0.000000002 -0.000000083 10 7 -0.000001586 -0.000001428 -0.000000277 11 6 0.000001180 0.000001393 0.000000148 12 6 0.000000036 0.000002096 0.000000090 13 6 0.000000350 0.000001809 0.000000228 14 6 0.000000470 0.000001094 0.000000145 15 6 -0.000000373 -0.000000091 -0.000000039 16 6 0.000000214 -0.000000828 -0.000000074 17 6 -0.000000207 -0.000001702 -0.000000076 18 6 -0.000001617 -0.000001310 -0.000000179 19 6 -0.000001823 -0.000000401 -0.000000178 20 6 -0.000000943 0.000000048 -0.000000019 21 6 -0.000000049 0.000000626 0.000000082 22 6 0.000000550 0.000000127 -0.000000058 23 6 0.000001346 -0.000000741 0.000000076 24 6 0.000000447 -0.000000480 0.000000088 25 6 0.000000038 -0.000000663 -0.000000010 26 6 0.000000543 -0.000000988 -0.000000006 27 6 0.000000103 -0.000001299 -0.000000140 28 6 -0.000000787 -0.000001034 -0.000000183 29 6 -0.000001241 -0.000000683 -0.000000220 30 6 -0.000000885 -0.000000480 -0.000000099 31 6 -0.000001340 -0.000001154 0.000000061 32 1 0.000001615 0.000001076 0.000000199 33 1 -0.000000638 0.000002387 0.000000079 34 1 0.000000867 -0.000000927 -0.000000024 35 1 -0.000001909 -0.000001951 -0.000000236 36 1 -0.000000535 0.000001062 0.000000004 37 1 0.000001902 -0.000001044 0.000000101 38 1 0.000001285 -0.000001042 0.000000015 39 1 0.000000512 -0.000001411 -0.000000038 40 1 -0.000002049 -0.000000614 -0.000000174 41 1 -0.000001277 -0.000000281 -0.000000101 42 1 -0.000000279 0.000002094 0.000000091 43 1 0.000000914 0.000002307 0.000000172 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002462 RMS 0.000000961 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000310 RMS 0.000000083 Search for a local minimum. Step number 57 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 57 DE= 3.77D-11 DEPred=-7.28D-12 R=-5.19D+00 Trust test=-5.19D+00 RLast= 7.45D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 ITU= -1 0 -1 -1 -1 -1 0 -1 -1 0 -1 -1 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 1 1 1 1 1 1 1 1 -1 1 0 Eigenvalues --- 0.00167 0.00216 0.00296 0.00929 0.01149 Eigenvalues --- 0.01230 0.01535 0.01591 0.01660 0.01812 Eigenvalues --- 0.01859 0.01942 0.01972 0.02052 0.02101 Eigenvalues --- 0.02121 0.02151 0.02157 0.02164 0.02195 Eigenvalues --- 0.02212 0.02221 0.02240 0.02253 0.02384 Eigenvalues --- 0.02456 0.02518 0.02541 0.02596 0.02802 Eigenvalues --- 0.03139 0.03401 0.04925 0.05238 0.05400 Eigenvalues --- 0.05784 0.05906 0.06558 0.06815 0.07192 Eigenvalues --- 0.07957 0.08267 0.09231 0.10123 0.12123 Eigenvalues --- 0.13074 0.15258 0.15848 0.15924 0.15958 Eigenvalues --- 0.15985 0.16001 0.16007 0.16019 0.16110 Eigenvalues --- 0.16610 0.17762 0.18929 0.20404 0.20783 Eigenvalues --- 0.22009 0.22573 0.22824 0.22944 0.23795 Eigenvalues --- 0.23958 0.24205 0.24635 0.24671 0.24986 Eigenvalues --- 0.25016 0.25259 0.25530 0.25987 0.28141 Eigenvalues --- 0.29106 0.30145 0.30536 0.31217 0.32429 Eigenvalues --- 0.33236 0.33983 0.34387 0.34802 0.34989 Eigenvalues --- 0.35142 0.35161 0.35280 0.35374 0.35405 Eigenvalues --- 0.35434 0.35468 0.35617 0.35708 0.35777 Eigenvalues --- 0.35986 0.36110 0.36681 0.40256 0.41800 Eigenvalues --- 0.42109 0.42547 0.44134 0.45824 0.46570 Eigenvalues --- 0.46687 0.47904 0.48185 0.49034 0.50262 Eigenvalues --- 0.50756 0.51263 0.51938 0.52361 0.53557 Eigenvalues --- 0.54849 0.56497 0.56907 0.58234 0.60727 Eigenvalues --- 0.64444 0.68338 1.28383 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 57 56 55 54 53 52 51 50 49 48 RFO step: Lambda=-1.42189075D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.22168 0.77832 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001439 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29304 -0.00000 -0.00000 -0.00000 -0.00000 3.29304 R2 3.24018 0.00000 0.00000 -0.00000 0.00000 3.24018 R3 2.53678 0.00000 0.00000 -0.00000 -0.00000 2.53678 R4 2.55221 -0.00000 -0.00000 0.00000 -0.00000 2.55221 R5 1.84800 0.00000 -0.00000 0.00000 -0.00000 1.84800 R6 2.60080 -0.00000 0.00000 -0.00000 0.00000 2.60080 R7 2.55997 -0.00000 -0.00000 -0.00000 -0.00000 2.55997 R8 2.49910 -0.00000 0.00000 -0.00000 -0.00000 2.49910 R9 2.55995 0.00000 -0.00000 0.00000 -0.00000 2.55995 R10 2.49648 0.00000 0.00000 -0.00000 0.00000 2.49648 R11 2.53354 0.00000 -0.00000 0.00000 0.00000 2.53354 R12 2.74557 0.00000 0.00000 -0.00000 0.00000 2.74557 R13 2.45942 -0.00000 0.00000 0.00000 0.00000 2.45942 R14 2.60205 0.00000 0.00000 0.00000 0.00000 2.60205 R15 2.19169 -0.00000 -0.00000 0.00000 -0.00000 2.19169 R16 2.04129 -0.00000 -0.00000 -0.00000 -0.00000 2.04129 R17 2.04008 -0.00000 0.00000 -0.00000 0.00000 2.04008 R18 2.86815 0.00000 -0.00000 0.00000 -0.00000 2.86815 R19 2.05300 0.00000 0.00000 -0.00000 0.00000 2.05300 R20 2.06547 -0.00000 -0.00000 -0.00000 -0.00000 2.06547 R21 2.96816 -0.00000 -0.00000 0.00000 -0.00000 2.96815 R22 2.77703 -0.00000 0.00000 -0.00000 0.00000 2.77704 R23 2.79643 -0.00000 0.00000 -0.00000 0.00000 2.79643 R24 2.77796 -0.00000 0.00000 -0.00000 0.00000 2.77796 R25 2.99340 -0.00000 -0.00000 0.00000 0.00000 2.99340 R26 2.54433 -0.00000 -0.00000 0.00000 -0.00000 2.54433 R27 2.04475 -0.00000 -0.00000 -0.00000 -0.00000 2.04475 R28 2.73856 0.00000 0.00000 -0.00000 0.00000 2.73856 R29 2.55135 0.00000 -0.00000 0.00000 -0.00000 2.55135 R30 2.05689 -0.00000 -0.00000 0.00000 -0.00000 2.05689 R31 2.52421 0.00000 -0.00000 0.00000 -0.00000 2.52421 R32 2.79142 -0.00000 -0.00000 -0.00000 -0.00000 2.79142 R33 2.05062 -0.00000 -0.00000 -0.00000 -0.00000 2.05062 R34 2.58393 0.00000 0.00000 0.00000 0.00000 2.58393 R35 2.04105 0.00000 -0.00000 -0.00000 -0.00000 2.04105 R36 2.78904 0.00000 0.00000 0.00000 0.00000 2.78904 R37 2.64643 0.00000 0.00000 0.00000 0.00000 2.64643 R38 2.64541 0.00000 0.00000 0.00000 0.00000 2.64541 R39 2.61821 -0.00000 -0.00000 -0.00000 -0.00000 2.61821 R40 2.04914 -0.00000 -0.00000 -0.00000 -0.00000 2.04914 R41 2.64493 0.00000 0.00000 -0.00000 0.00000 2.64493 R42 2.04840 0.00000 0.00000 -0.00000 0.00000 2.04840 R43 2.64376 0.00000 0.00000 -0.00000 0.00000 2.64376 R44 2.71260 0.00000 0.00000 -0.00000 0.00000 2.71260 R45 2.61927 -0.00000 -0.00000 -0.00000 -0.00000 2.61927 R46 2.04860 0.00000 0.00000 -0.00000 0.00000 2.04860 R47 2.04722 -0.00000 -0.00000 -0.00000 -0.00000 2.04722 A1 1.55382 0.00000 0.00000 0.00000 0.00000 1.55382 A2 1.86579 0.00000 -0.00000 0.00000 -0.00000 1.86579 A3 1.79398 0.00000 -0.00000 0.00000 0.00000 1.79398 A4 1.79334 -0.00000 -0.00000 -0.00000 -0.00000 1.79334 A5 1.90975 -0.00000 0.00000 -0.00000 0.00000 1.90975 A6 2.09552 0.00000 0.00000 -0.00000 0.00000 2.09552 A7 2.27767 -0.00000 -0.00000 0.00000 -0.00000 2.27767 A8 1.94989 0.00000 0.00000 0.00000 0.00000 1.94989 A9 2.00092 0.00000 -0.00000 -0.00000 -0.00000 2.00092 A10 2.15845 -0.00000 0.00000 0.00000 0.00000 2.15845 A11 2.12382 -0.00000 -0.00000 -0.00000 -0.00000 2.12382 A12 1.92676 -0.00000 -0.00000 -0.00000 -0.00000 1.92676 A13 2.21229 -0.00000 -0.00000 0.00000 -0.00000 2.21229 A14 2.14413 0.00000 0.00000 0.00000 0.00000 2.14413 A15 1.92572 0.00000 0.00000 -0.00000 0.00000 1.92572 A16 1.88882 -0.00000 -0.00000 0.00000 -0.00000 1.88882 A17 1.90501 -0.00000 0.00000 -0.00000 0.00000 1.90501 A18 1.96050 0.00000 0.00000 0.00000 0.00000 1.96050 A19 1.87661 -0.00000 -0.00000 -0.00000 -0.00000 1.87661 A20 1.90664 0.00000 -0.00000 0.00000 -0.00000 1.90664 A21 1.97503 -0.00000 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2.16991 A40 2.13159 0.00000 0.00000 -0.00000 0.00000 2.13159 A41 2.06231 0.00000 0.00000 -0.00000 0.00000 2.06231 A42 2.11704 -0.00000 0.00000 -0.00000 0.00000 2.11704 A43 2.09820 -0.00000 -0.00000 0.00000 -0.00000 2.09820 A44 2.19272 0.00000 0.00000 0.00000 0.00000 2.19272 A45 2.02819 0.00000 0.00000 -0.00000 -0.00000 2.02819 A46 2.13287 -0.00000 0.00000 0.00000 0.00000 2.13288 A47 1.92906 0.00000 0.00000 -0.00000 0.00000 1.92906 A48 1.94456 -0.00000 -0.00000 -0.00000 -0.00000 1.94456 A49 1.99223 -0.00000 -0.00000 -0.00000 -0.00000 1.99223 A50 2.19576 0.00000 0.00000 0.00000 0.00000 2.19576 A51 2.09509 -0.00000 -0.00000 -0.00000 -0.00000 2.09509 A52 1.93201 -0.00000 -0.00000 -0.00000 -0.00000 1.93201 A53 2.10273 0.00000 -0.00000 -0.00000 -0.00000 2.10273 A54 2.24839 0.00000 0.00000 0.00000 0.00000 2.24839 A55 1.99678 -0.00000 -0.00000 -0.00000 -0.00000 1.99678 A56 2.07776 -0.00000 -0.00000 -0.00000 -0.00000 2.07776 A57 2.20861 0.00000 0.00000 0.00000 0.00000 2.20861 A58 2.11876 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3.14130 A77 3.14161 0.00000 -0.00000 0.00000 -0.00000 3.14161 D1 0.00755 0.00000 0.00000 0.00000 0.00000 0.00755 D2 3.13403 0.00000 0.00000 0.00000 0.00000 3.13403 D3 -0.00857 -0.00000 -0.00000 -0.00000 -0.00000 -0.00857 D4 3.12222 -0.00000 0.00000 0.00000 0.00000 3.12222 D5 -0.84981 -0.00000 -0.00001 0.00000 -0.00001 -0.84982 D6 1.68635 0.00000 -0.00001 0.00000 -0.00001 1.68634 D7 2.90929 0.00000 -0.00001 0.00000 -0.00000 2.90928 D8 -0.00811 -0.00000 0.00000 -0.00000 0.00000 -0.00811 D9 3.13417 -0.00000 -0.00000 0.00000 -0.00000 3.13417 D10 0.00724 0.00000 -0.00000 0.00000 -0.00000 0.00724 D11 -3.13090 -0.00000 -0.00000 -0.00000 -0.00000 -3.13090 D12 -0.00063 0.00000 -0.00000 0.00000 0.00000 -0.00063 D13 3.11945 0.00000 0.00000 -0.00000 0.00000 3.11945 D14 0.00553 -0.00000 0.00000 -0.00000 -0.00000 0.00553 D15 -3.13674 -0.00000 0.00000 -0.00000 0.00000 -3.13674 D16 -0.00442 -0.00000 0.00000 -0.00000 0.00000 -0.00442 D17 3.13389 0.00000 0.00000 0.00000 0.00000 3.13389 D18 -3.12153 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0.00000 0.00000 0.00000 -0.90393 D37 2.88488 0.00000 0.00000 0.00000 0.00000 2.88488 D38 1.57949 -0.00000 -0.00000 0.00000 0.00000 1.57949 D39 -0.03445 0.00000 0.00000 -0.00000 -0.00000 -0.03445 D40 -2.58444 0.00000 -0.00000 -0.00000 -0.00000 -2.58445 D41 2.44869 0.00000 0.00000 -0.00000 -0.00000 2.44869 D42 -0.10130 0.00000 0.00000 -0.00000 -0.00000 -0.10131 D43 0.07857 -0.00000 -0.00000 0.00000 0.00000 0.07857 D44 2.67211 -0.00000 -0.00000 0.00000 0.00000 2.67211 D45 -2.39381 0.00000 0.00000 0.00000 0.00000 -2.39380 D46 0.19973 0.00000 0.00000 -0.00000 0.00000 0.19973 D47 -2.89633 -0.00000 -0.00001 0.00000 -0.00000 -2.89634 D48 0.26216 -0.00000 -0.00001 0.00000 -0.00000 0.26215 D49 -0.27479 -0.00000 -0.00001 0.00000 -0.00000 -0.27480 D50 2.88369 -0.00000 -0.00000 0.00000 -0.00000 2.88369 D51 2.28131 -0.00000 -0.00001 0.00000 -0.00001 2.28130 D52 -0.84339 -0.00000 -0.00001 0.00000 -0.00001 -0.84340 D53 0.05889 0.00000 0.00001 -0.00001 0.00001 0.05890 D54 3.08812 -0.00000 0.00001 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-0.00000 -0.00000 -0.00000 0.02182 D91 0.00885 0.00000 0.00000 -0.00000 -0.00000 0.00885 D92 -3.12023 -0.00000 -0.00000 -0.00000 -0.00000 -3.12023 D93 3.13425 0.00000 -0.00000 0.00000 0.00000 3.13425 D94 -0.00632 -0.00000 -0.00000 0.00000 0.00000 -0.00632 D95 -0.00689 0.00000 0.00000 0.00000 0.00000 -0.00689 D96 3.13573 -0.00000 0.00000 0.00000 0.00000 3.13573 D97 -0.00478 -0.00000 -0.00000 -0.00000 -0.00000 -0.00478 D98 -3.14010 -0.00000 -0.00000 0.00000 -0.00000 -3.14010 D99 3.12450 -0.00000 0.00000 0.00000 0.00000 3.12451 D100 -0.01082 0.00000 0.00000 0.00000 0.00000 -0.01082 D101 -0.00135 0.00000 0.00000 0.00000 0.00000 -0.00135 D102 -3.13954 0.00000 -0.00000 0.00000 0.00000 -3.13954 D103 3.13399 0.00000 0.00000 0.00000 0.00000 3.13399 D104 -0.00420 0.00000 0.00000 0.00000 0.00000 -0.00420 D105 0.00328 0.00000 0.00000 -0.00000 0.00000 0.00328 D106 -3.14003 0.00000 0.00000 -0.00000 -0.00000 -3.14003 D107 3.14146 0.00000 0.00000 -0.00000 0.00000 3.14146 D108 -0.00185 0.00000 0.00000 -0.00000 0.00000 -0.00185 D109 0.00090 -0.00000 -0.00000 -0.00000 -0.00000 0.00090 D110 3.14146 0.00000 -0.00000 0.00000 -0.00000 3.14146 D111 -3.13897 -0.00000 -0.00000 -0.00000 -0.00000 -3.13897 D112 0.00159 0.00000 -0.00000 -0.00000 -0.00000 0.00159 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000076 0.000006 NO RMS Displacement 0.000014 0.000004 NO Predicted change in Energy=-2.840834D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.698668 5.255599 7.297042 2 9 0 -1.098351 8.020901 3.889295 3 9 0 3.916404 9.708267 4.006329 4 8 0 3.114784 5.639109 4.848436 5 1 0 3.293409 5.419490 3.912390 6 7 0 5.245563 7.458528 0.932340 7 7 0 4.379140 6.034012 2.446596 8 7 0 4.970316 7.082078 3.068844 9 7 0 2.057558 7.509876 8.469821 10 7 0 -0.507761 9.397711 15.390451 11 6 0 4.568104 6.309415 1.168433 12 6 0 5.475839 7.918180 2.150787 13 6 0 4.955348 7.170348 4.518977 14 6 0 3.553393 6.928323 5.047690 15 6 0 2.441490 8.032680 4.942342 16 6 0 1.081360 7.560702 4.600121 17 6 0 0.136005 8.437702 4.212866 18 6 0 0.376393 9.857418 4.376421 19 6 0 1.664975 10.258642 4.339125 20 6 0 2.680472 9.398546 4.454192 21 6 0 3.101098 7.551019 6.299584 22 6 0 2.320482 6.882250 7.360418 23 6 0 1.044246 5.475800 8.866501 24 6 0 1.333889 6.725478 9.339876 25 6 0 0.939468 7.282816 10.648341 26 6 0 0.403409 6.470791 11.655544 27 6 0 0.027344 7.009767 12.875252 28 6 0 0.189723 8.380494 13.107023 29 6 0 0.730829 9.201255 12.111633 30 6 0 1.101353 8.651356 10.894474 31 6 0 -0.196014 8.943295 14.369943 32 1 0 4.204375 5.657448 0.387743 33 1 0 5.989687 8.831454 2.410300 34 1 0 0.851254 6.506423 4.679767 35 1 0 -0.454212 10.488480 4.687219 36 1 0 3.741243 8.326370 6.707727 37 1 0 0.481669 4.685457 9.341296 38 1 0 0.286199 5.404475 11.497242 39 1 0 -0.385506 6.374022 13.650083 40 1 0 0.857189 10.262468 12.293498 41 1 0 1.520936 9.280580 10.118810 42 1 0 5.341395 8.145028 4.803982 43 1 0 5.601836 6.391944 4.932247 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.204129 0.000000 3 F 5.964344 5.292322 0.000000 4 O 2.854494 4.933902 4.231995 0.000000 5 H 3.745121 5.104451 4.334807 0.977917 0.000000 6 N 7.612016 7.021758 4.034525 4.815217 4.104787 7 N 5.596221 6.002668 4.018338 2.742878 1.924838 8 N 5.649545 6.195421 2.981019 2.948238 2.507545 9 N 2.566316 5.585887 5.311402 4.210929 5.164031 10 N 9.355677 11.598319 12.217525 11.763672 12.728748 11 C 6.848652 6.514675 4.475551 4.012963 3.153746 12 C 6.916668 6.800951 3.013185 4.248065 3.756287 13 C 4.689336 6.145503 2.789847 2.416798 2.489075 14 C 3.361190 4.916740 2.990702 1.376282 1.906063 15 C 3.715990 3.693172 2.420554 2.488237 2.935188 16 C 3.601105 2.338417 3.605843 2.808735 3.154508 17 C 4.698919 1.342407 3.993547 4.136326 4.378252 18 C 5.608492 2.405194 3.562429 5.051308 5.330995 19 C 5.812129 3.584104 2.341495 4.868411 5.123601 20 C 5.119546 4.061591 1.350569 3.804921 4.062281 21 C 2.868917 4.864736 3.252301 2.400295 3.206102 22 C 1.742603 5.003363 4.667253 2.913137 3.869774 23 C 1.714631 5.986722 7.055802 4.523123 5.441059 24 C 2.542986 6.107598 6.634240 4.952254 5.916328 25 C 3.989636 7.098041 7.672111 6.408796 7.374690 26 C 4.706477 8.060568 9.018474 7.374277 8.331492 27 C 6.081682 9.112465 10.053084 8.708660 9.671042 28 C 6.767405 9.314234 9.923395 9.180165 10.146018 29 C 6.299619 8.505644 8.723583 8.433632 9.385955 30 C 4.982917 7.369444 7.515858 7.048553 7.999973 31 C 8.198467 10.559783 11.175941 10.608399 11.573837 32 H 7.360603 6.779800 5.439322 4.591877 3.648235 33 H 7.421579 7.285925 2.759459 4.939700 4.600835 34 H 3.022053 2.592191 4.483355 2.429866 2.781080 35 H 6.231301 2.672179 4.491618 6.023298 6.351352 36 H 3.734841 5.608791 3.039387 3.327279 4.057636 37 H 2.446451 6.583766 8.092459 5.294198 6.157736 38 H 4.433837 8.163548 9.370955 7.229285 8.159260 39 H 6.779069 9.924382 11.073645 9.500585 10.453144 40 H 7.123300 8.915121 8.851164 9.049924 9.981612 41 H 4.918784 6.874177 6.579028 6.601325 7.521258 42 H 5.275756 6.505566 2.260656 3.352522 3.523881 43 H 4.703005 6.973791 3.833537 2.599849 2.704554 6 7 8 9 10 6 N 0.000000 7 N 2.252311 0.000000 8 N 2.186807 1.354668 0.000000 9 N 8.184108 6.621719 6.151237 0.000000 10 N 15.681139 14.238668 13.681867 7.618393 0.000000 11 C 1.354677 1.321081 2.090537 7.813719 15.413233 12 C 1.322467 2.200077 1.340690 7.195939 14.604150 13 C 3.609881 2.432702 1.452894 4.911377 12.369141 14 C 4.481145 2.871819 2.438676 3.779776 11.382598 15 C 4.926722 3.738705 3.287644 3.586619 10.941863 16 C 5.550103 4.224193 4.206884 3.991256 11.060340 17 C 6.150465 5.186679 5.149473 4.761816 11.237190 18 C 6.428467 5.862137 5.524165 5.009310 11.059019 19 C 5.680443 5.366177 4.757042 4.977196 11.295741 20 C 4.769361 4.270364 3.539576 4.481112 11.391513 21 C 5.780535 4.333615 3.761856 2.408443 9.953793 22 C 7.085787 5.394741 5.047688 1.301468 8.877383 23 C 9.194193 7.255915 7.183800 2.306865 7.768657 24 C 9.301893 7.567628 7.257865 1.376944 6.866000 25 C 10.628923 8.981062 8.587013 2.459194 5.390256 26 C 11.807166 10.040017 9.744830 3.736943 4.831834 27 C 13.040872 11.342271 10.981978 4.876444 3.509251 28 C 13.214932 11.691959 11.193971 5.074488 2.595237 29 C 12.181810 10.805302 10.209613 4.228921 3.510462 30 C 10.855479 9.431915 8.869723 2.845391 4.833229 31 C 14.573416 13.098175 12.564630 6.476475 1.159791 32 H 2.150476 2.100290 3.131220 8.565063 16.164005 33 H 2.150119 3.228136 2.129111 7.343432 14.526589 34 H 5.853175 4.201928 4.460170 4.102024 11.176996 35 H 7.467741 6.944348 6.606680 5.430391 10.758802 36 H 6.030856 4.880477 4.037369 2.570297 9.725816 37 H 10.054608 8.034038 8.076843 3.349663 7.731532 38 H 11.850383 9.953024 9.787400 4.090930 5.633239 39 H 13.950845 12.179310 11.880606 5.838994 3.490920 40 H 12.497832 11.280313 10.589000 4.861908 3.493138 41 H 10.078886 8.807520 8.150684 2.478411 5.649737 42 H 3.933202 3.307506 2.068397 4.962396 12.159570 43 H 4.154972 2.793128 2.085036 5.130897 12.479416 11 12 13 14 15 11 C 0.000000 12 C 2.092157 0.000000 13 C 3.480992 2.537418 0.000000 14 C 4.057255 3.614922 1.517758 0.000000 15 C 4.662029 4.124702 2.691159 1.570679 0.000000 16 C 5.049712 5.043657 3.894451 2.590593 1.479808 17 C 5.782879 5.747687 4.992591 3.828015 2.451823 18 C 6.360028 5.892236 5.311074 4.373046 2.813283 19 C 5.837623 4.978883 4.516244 3.893483 2.433465 20 C 4.888977 3.912958 3.184984 2.686305 1.470031 21 C 5.479270 4.794447 2.598791 1.469544 1.584041 22 C 6.612157 6.178162 3.885782 2.621241 2.680527 23 C 8.507217 8.408630 6.088446 4.794680 4.887633 24 C 8.798053 8.382201 6.045986 4.836342 4.719520 25 C 10.197213 9.653537 7.328645 6.190764 5.947839 26 C 11.284955 10.870367 8.493533 7.334539 7.187514 27 C 12.576113 12.063394 9.702492 8.585475 8.354970 28 C 12.883692 12.173573 9.895967 8.853018 8.476641 29 C 11.951612 11.107649 8.922980 7.939293 7.462618 30 C 10.587678 9.804374 7.595632 6.570101 6.132422 31 C 14.279846 13.510313 11.257060 10.248052 9.831852 32 H 1.080203 3.136216 4.463174 4.873809 5.430826 33 H 3.150208 1.079563 2.876743 4.063651 4.431589 34 H 5.116957 5.456700 4.160557 2.759515 2.219742 35 H 7.420923 6.943013 6.348358 5.372668 3.805408 36 H 5.952779 4.892969 2.757003 2.178427 2.211831 37 H 9.280726 9.332505 7.031589 5.735938 5.864776 38 H 11.217750 10.982135 8.579944 7.388734 7.383729 39 H 13.428850 12.998985 10.608296 9.477518 9.304183 40 H 12.375968 11.388687 9.316613 8.419487 7.843562 41 H 9.910716 8.999266 6.899738 5.948130 5.403748 42 H 4.145440 2.666268 1.086398 2.176399 2.905377 43 H 3.904063 3.175184 1.093001 2.120648 3.560886 16 17 18 19 20 16 C 0.000000 17 C 1.346399 0.000000 18 C 2.412866 1.449183 0.000000 19 C 2.772653 2.381074 1.350117 0.000000 20 C 2.440518 2.730527 2.350616 1.335754 0.000000 21 C 2.639623 3.732610 4.054880 3.638278 2.644948 22 C 3.100800 4.135028 4.640619 4.577982 3.861021 23 C 4.748705 5.590535 6.309154 6.614984 6.126470 24 C 4.819404 5.536504 5.946574 6.131915 5.729615 25 C 6.056263 6.587462 6.803132 7.013423 6.773100 26 C 7.171229 7.702837 8.028425 8.334827 8.100384 27 C 8.360160 8.779962 8.970010 9.279142 9.146562 28 C 8.592698 8.894503 8.856611 9.087345 9.061553 29 C 7.696564 7.957848 7.771080 7.899530 7.904203 30 C 6.388177 6.754364 6.668221 6.773008 6.673016 31 C 9.949506 10.175071 10.051555 10.286434 10.334580 32 H 5.578506 6.238030 6.942821 6.575178 5.731850 33 H 5.522844 6.137580 6.035504 4.945743 3.930648 34 H 1.082034 2.111733 3.398041 3.854520 3.429475 35 H 3.307181 2.186105 1.088457 2.159849 3.326936 36 H 3.478970 4.385712 4.370505 3.695245 2.711681 37 H 5.577222 6.363931 7.170094 7.581709 7.136647 38 H 7.269930 7.892094 8.398983 8.758001 8.443322 39 H 9.244551 9.674286 9.935560 10.295080 10.154426 40 H 8.157073 8.315436 7.941998 7.995284 8.094778 41 H 5.797166 6.124430 5.883685 5.863625 5.783280 42 H 4.304753 5.247015 5.269377 4.266090 2.962123 43 H 4.680920 5.880302 6.294737 5.549957 4.219308 21 22 23 24 25 21 C 0.000000 22 C 1.477153 0.000000 23 C 3.889247 2.423875 0.000000 24 C 3.612191 2.217250 1.367359 0.000000 25 C 4.863771 3.588606 2.539929 1.475897 0.000000 26 C 6.093499 4.721501 3.029759 2.508580 1.400429 27 C 7.278759 5.973955 4.411035 3.779783 2.421912 28 C 7.450192 6.309385 5.210517 4.270783 2.795019 29 C 6.490098 5.520763 4.950568 3.765075 2.421810 30 C 5.130569 4.135887 3.768300 2.485931 1.399889 31 C 8.828368 7.727490 6.621906 5.706215 4.230465 32 H 6.304974 7.325803 9.050346 9.461558 10.889505 33 H 5.010987 6.462672 8.797746 8.609914 9.786128 34 H 2.962564 3.079898 4.316037 4.690154 6.019506 35 H 4.885553 5.277292 6.696173 6.245375 6.910398 36 H 1.085143 2.128391 4.478822 3.909785 4.946452 37 H 4.932025 3.482960 1.080076 2.210874 2.943504 38 H 6.288637 4.841016 2.738708 2.738052 2.162304 39 H 8.220193 6.865898 5.072835 4.653786 3.404691 40 H 6.950834 6.156491 5.889948 4.632648 3.404650 41 H 4.480489 3.741655 4.033839 2.677736 2.146991 42 H 2.758369 4.154020 6.488014 6.216877 7.367286 43 H 3.076809 4.111410 6.090099 6.144413 7.430010 26 27 28 29 30 26 C 0.000000 27 C 1.385499 0.000000 28 C 2.408199 1.399635 0.000000 29 C 2.787589 2.425000 1.399015 0.000000 30 C 2.412719 2.787793 2.408279 1.386057 0.000000 31 C 3.720289 2.454083 1.435446 2.454699 3.721193 32 H 11.919405 13.236852 13.612954 12.730817 11.357096 33 H 11.056842 12.181269 12.176323 11.041205 9.793337 34 H 6.990229 8.252161 8.658431 7.906280 6.579200 35 H 8.089183 8.909390 8.703525 7.627791 6.657689 36 H 6.250216 7.318801 7.318962 6.247417 4.960190 37 H 2.923916 4.254136 5.283865 5.303704 4.304035 38 H 1.084356 2.131403 3.384877 3.871783 3.401476 39 H 2.147077 1.083965 2.156788 3.406799 3.871741 40 H 3.871656 3.406927 2.156191 1.084074 2.147689 41 H 3.391951 3.871096 3.392890 2.145205 1.083341 42 H 8.609917 9.730023 9.774234 8.704866 7.438307 43 H 8.498975 9.723579 10.003612 9.119348 7.804322 31 32 33 34 35 31 C 0.000000 32 H 15.022055 0.000000 33 H 13.465083 4.165620 0.000000 34 H 10.046623 5.512318 6.079452 0.000000 35 H 9.808639 7.970370 7.032349 4.190594 0.000000 36 H 8.636674 6.876034 4.876319 3.972010 5.134103 37 H 6.623876 9.745226 9.775800 5.018204 7.497425 38 H 4.583469 11.782915 11.262614 6.929036 8.530634 39 H 2.674934 14.052408 13.153508 9.056141 9.862374 40 H 2.676019 13.196851 11.227998 8.489807 7.721808 41 H 4.597153 10.724812 8.921467 6.142281 5.904440 42 H 11.081865 5.194617 2.573165 4.781403 6.252556 43 H 11.366378 4.810915 3.530135 4.758663 7.315556 36 37 38 39 40 36 H 0.000000 37 H 5.551284 0.000000 38 H 6.588949 2.281074 0.000000 39 H 8.308912 4.708385 2.454778 0.000000 40 H 6.577771 6.321357 4.955820 4.301701 0.000000 41 H 4.180402 4.774909 4.295211 4.955047 2.476678 42 H 2.493515 7.494850 8.824135 10.685848 8.982455 43 H 3.218096 6.969069 8.504719 10.575880 9.575001 41 42 43 41 H 0.000000 42 H 6.643250 0.000000 43 H 7.204054 1.776959 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3249926 0.0642613 0.0618947 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.0090788035 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2862.9749577112 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ 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-94797.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= 36561243. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1807. Iteration 1 A*A^-1 deviation from orthogonality is 2.04D-15 for 2024 1939. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 636. Iteration 1 A^-1*A deviation from orthogonality is 2.06D-15 for 2255 2164. Error on total polarization charges = 0.00838 SCF Done: E(RwB97XD) = -1754.31092692 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 0.000001634 -0.000000344 0.000000129 2 9 -0.000000181 -0.000002444 -0.000000154 3 9 -0.000001350 0.000001083 -0.000000017 4 8 0.000001468 0.000000569 0.000000114 5 1 0.000001637 0.000000619 0.000000183 6 7 0.000000264 0.000001900 0.000000072 7 7 0.000001424 0.000001269 0.000000179 8 7 0.000000489 0.000001734 0.000000124 9 7 -0.000000058 0.000000028 -0.000000000 10 7 -0.000001648 -0.000001390 -0.000000184 11 6 0.000001119 0.000001330 0.000000216 12 6 -0.000000052 0.000002044 0.000000199 13 6 0.000000420 0.000001835 0.000000123 14 6 0.000000481 0.000000795 0.000000101 15 6 -0.000000225 0.000000135 -0.000000034 16 6 0.000000137 -0.000000890 -0.000000017 17 6 -0.000000465 -0.000001553 -0.000000143 18 6 -0.000001477 -0.000001420 -0.000000198 19 6 -0.000001750 -0.000000417 -0.000000172 20 6 -0.000001171 0.000000179 -0.000000092 21 6 0.000000088 0.000000623 0.000000037 22 6 0.000000455 0.000000127 0.000000065 23 6 0.000001428 -0.000000666 0.000000063 24 6 0.000000495 -0.000000446 -0.000000009 25 6 0.000000061 -0.000000648 -0.000000030 26 6 0.000000620 -0.000000985 -0.000000009 27 6 0.000000198 -0.000001088 -0.000000020 28 6 -0.000000842 -0.000001023 -0.000000081 29 6 -0.000001427 -0.000000741 -0.000000101 30 6 -0.000000940 -0.000000526 -0.000000113 31 6 -0.000001208 -0.000001297 -0.000000295 32 1 0.000001631 0.000001067 0.000000177 33 1 -0.000000702 0.000002452 0.000000089 34 1 0.000000847 -0.000001022 0.000000013 35 1 -0.000001929 -0.000001941 -0.000000288 36 1 -0.000000496 0.000001095 0.000000038 37 1 0.000001924 -0.000001045 0.000000085 38 1 0.000001369 -0.000001073 0.000000050 39 1 0.000000599 -0.000001426 -0.000000038 40 1 -0.000002136 -0.000000622 -0.000000229 41 1 -0.000001348 -0.000000265 -0.000000145 42 1 -0.000000302 0.000002099 0.000000105 43 1 0.000000920 0.000002289 0.000000207 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002452 RMS 0.000000969 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 0.000000061 Search for a local minimum. Step number 58 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 58 DE= -1.50D-11 DEPred=-2.84D-11 R= 5.28D-01 Trust test= 5.28D-01 RLast= 4.90D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 ITU= 0 -1 0 -1 -1 -1 -1 0 -1 -1 0 -1 -1 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 -1 1 0 Eigenvalues --- 0.00183 0.00281 0.00420 0.00951 0.01146 Eigenvalues --- 0.01227 0.01538 0.01585 0.01652 0.01813 Eigenvalues --- 0.01858 0.01872 0.01968 0.02049 0.02101 Eigenvalues --- 0.02115 0.02145 0.02156 0.02164 0.02196 Eigenvalues --- 0.02212 0.02221 0.02237 0.02252 0.02382 Eigenvalues --- 0.02454 0.02513 0.02536 0.02595 0.02755 Eigenvalues --- 0.03108 0.03401 0.04793 0.05178 0.05393 Eigenvalues --- 0.05662 0.05826 0.06511 0.06756 0.07141 Eigenvalues --- 0.07897 0.08256 0.09212 0.10111 0.12142 Eigenvalues --- 0.12978 0.14982 0.15848 0.15903 0.15958 Eigenvalues --- 0.15975 0.16000 0.16007 0.16011 0.16109 Eigenvalues --- 0.16560 0.17669 0.18922 0.20438 0.20780 Eigenvalues --- 0.22011 0.22524 0.22825 0.22947 0.23812 Eigenvalues --- 0.23953 0.24185 0.24558 0.24646 0.25009 Eigenvalues --- 0.25017 0.25270 0.25467 0.25988 0.28164 Eigenvalues --- 0.29012 0.29791 0.30354 0.30844 0.32391 Eigenvalues --- 0.33235 0.33948 0.34352 0.34773 0.34990 Eigenvalues --- 0.35135 0.35161 0.35272 0.35380 0.35409 Eigenvalues --- 0.35436 0.35470 0.35623 0.35717 0.35773 Eigenvalues --- 0.35987 0.36102 0.36773 0.40324 0.41822 Eigenvalues --- 0.42108 0.42547 0.43712 0.45820 0.46469 Eigenvalues --- 0.46614 0.47722 0.48187 0.48950 0.50209 Eigenvalues --- 0.50720 0.51215 0.51520 0.52334 0.53542 Eigenvalues --- 0.54770 0.56442 0.56896 0.58192 0.60730 Eigenvalues --- 0.64427 0.68408 1.28391 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 58 57 56 55 54 53 52 51 50 49 RFO step: Lambda=-9.27343112D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.83486451D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004094 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29304 0.00000 0.00000 0.00000 0.00000 3.29304 R2 3.24018 -0.00000 0.00000 -0.00000 -0.00000 3.24018 R3 2.53678 -0.00000 0.00000 0.00000 0.00000 2.53678 R4 2.55221 0.00000 0.00000 0.00000 0.00000 2.55221 R5 1.84800 -0.00000 0.00000 0.00000 0.00000 1.84800 R6 2.60080 -0.00000 0.00000 -0.00000 -0.00000 2.60080 R7 2.55997 0.00000 0.00000 0.00000 0.00000 2.55997 R8 2.49910 0.00000 0.00000 0.00000 0.00000 2.49910 R9 2.55995 -0.00000 0.00000 0.00000 0.00000 2.55995 R10 2.49648 -0.00000 0.00000 -0.00000 -0.00000 2.49648 R11 2.53354 -0.00000 0.00000 -0.00000 -0.00000 2.53354 R12 2.74557 -0.00000 0.00000 -0.00000 -0.00000 2.74557 R13 2.45942 0.00000 0.00000 -0.00000 -0.00000 2.45942 R14 2.60205 0.00000 0.00000 -0.00000 -0.00000 2.60205 R15 2.19169 0.00000 0.00000 -0.00000 -0.00000 2.19169 R16 2.04129 0.00000 0.00000 0.00000 0.00000 2.04129 R17 2.04008 0.00000 0.00000 0.00000 0.00000 2.04008 R18 2.86815 -0.00000 0.00000 -0.00000 -0.00000 2.86815 R19 2.05300 -0.00000 0.00000 -0.00000 -0.00000 2.05300 R20 2.06547 0.00000 0.00000 0.00000 0.00000 2.06547 R21 2.96815 -0.00000 0.00000 0.00001 0.00001 2.96816 R22 2.77704 0.00000 0.00000 -0.00000 -0.00000 2.77703 R23 2.79643 -0.00000 0.00000 -0.00000 -0.00000 2.79643 R24 2.77796 0.00000 0.00000 -0.00000 -0.00000 2.77796 R25 2.99340 0.00000 0.00000 -0.00000 -0.00000 2.99340 R26 2.54433 0.00000 0.00000 0.00000 0.00000 2.54433 R27 2.04475 -0.00000 0.00000 0.00000 0.00000 2.04475 R28 2.73856 0.00000 0.00000 -0.00000 -0.00000 2.73856 R29 2.55135 -0.00000 0.00000 0.00000 0.00000 2.55135 R30 2.05689 -0.00000 0.00000 0.00000 0.00000 2.05689 R31 2.52421 -0.00000 0.00000 0.00000 0.00000 2.52421 R32 2.79142 0.00000 0.00000 0.00000 0.00000 2.79142 R33 2.05062 0.00000 0.00000 0.00000 0.00000 2.05062 R34 2.58393 -0.00000 0.00000 -0.00000 -0.00000 2.58393 R35 2.04105 0.00000 0.00000 0.00000 0.00000 2.04105 R36 2.78904 0.00000 0.00000 -0.00000 -0.00000 2.78904 R37 2.64643 -0.00000 0.00000 -0.00000 -0.00000 2.64643 R38 2.64541 -0.00000 0.00000 -0.00000 -0.00000 2.64541 R39 2.61821 0.00000 0.00000 0.00000 0.00000 2.61821 R40 2.04914 0.00000 0.00000 0.00000 0.00000 2.04914 R41 2.64493 -0.00000 0.00000 -0.00000 -0.00000 2.64493 R42 2.04840 -0.00000 0.00000 0.00000 0.00000 2.04840 R43 2.64376 -0.00000 0.00000 -0.00000 -0.00000 2.64376 R44 2.71260 -0.00000 0.00000 0.00000 0.00000 2.71260 R45 2.61927 0.00000 0.00000 0.00000 0.00000 2.61927 R46 2.04860 -0.00000 0.00000 0.00000 0.00000 2.04860 R47 2.04722 0.00000 0.00000 0.00000 0.00000 2.04722 A1 1.55382 -0.00000 0.00000 -0.00000 -0.00000 1.55382 A2 1.86579 0.00000 0.00000 0.00000 0.00000 1.86580 A3 1.79398 -0.00000 0.00000 -0.00000 -0.00000 1.79398 A4 1.79334 0.00000 0.00000 0.00000 0.00000 1.79334 A5 1.90975 0.00000 0.00000 -0.00000 -0.00000 1.90975 A6 2.09552 -0.00000 0.00000 -0.00000 -0.00000 2.09552 A7 2.27767 -0.00000 0.00000 0.00000 0.00000 2.27767 A8 1.94989 -0.00000 0.00000 -0.00000 -0.00000 1.94989 A9 2.00092 -0.00000 0.00000 0.00000 0.00000 2.00092 A10 2.15845 -0.00000 0.00000 -0.00000 -0.00000 2.15845 A11 2.12382 0.00000 0.00000 0.00000 0.00000 2.12382 A12 1.92676 0.00000 0.00000 0.00000 0.00000 1.92676 A13 2.21229 -0.00000 0.00000 -0.00000 -0.00000 2.21229 A14 2.14413 0.00000 0.00000 0.00000 0.00000 2.14413 A15 1.92572 -0.00000 0.00000 -0.00000 -0.00000 1.92572 A16 1.88882 0.00000 0.00000 0.00000 0.00000 1.88882 A17 1.90501 0.00000 0.00000 -0.00000 -0.00000 1.90501 A18 1.96050 -0.00000 0.00000 -0.00000 -0.00000 1.96050 A19 1.87661 0.00000 0.00000 0.00000 0.00000 1.87661 A20 1.90664 -0.00000 0.00000 0.00000 0.00000 1.90664 A21 1.97503 0.00000 0.00000 0.00000 0.00000 1.97503 A22 2.00789 0.00000 0.00000 0.00000 0.00000 2.00789 A23 2.00664 0.00000 0.00000 0.00000 0.00000 2.00664 A24 2.11579 -0.00000 0.00000 -0.00000 -0.00000 2.11579 A25 2.11004 0.00000 0.00000 -0.00000 -0.00000 2.11004 A26 2.02853 0.00000 0.00000 -0.00000 -0.00000 2.02853 A27 2.16575 -0.00000 0.00000 -0.00000 -0.00000 2.16575 A28 1.94870 0.00000 0.00000 0.00000 0.00000 1.94870 A29 2.07590 0.00000 0.00000 -0.00000 -0.00000 2.07590 A30 2.09365 -0.00000 0.00000 0.00000 0.00000 2.09365 A31 2.09916 -0.00000 0.00000 0.00000 0.00000 2.09916 A32 2.08197 0.00000 0.00000 0.00000 0.00000 2.08197 A33 2.10193 0.00000 0.00000 -0.00000 -0.00000 2.10193 A34 2.10913 -0.00000 0.00000 -0.00000 -0.00000 2.10913 A35 2.07591 -0.00000 0.00000 0.00000 0.00000 2.07591 A36 2.08196 0.00000 0.00000 0.00000 0.00000 2.08196 A37 2.03346 0.00000 0.00000 0.00000 0.00000 2.03346 A38 2.06421 0.00000 0.00000 -0.00000 -0.00000 2.06421 A39 2.16991 -0.00000 0.00000 -0.00000 -0.00000 2.16991 A40 2.13159 -0.00000 0.00000 -0.00000 -0.00000 2.13159 A41 2.06231 -0.00000 0.00000 -0.00000 -0.00000 2.06231 A42 2.11704 -0.00000 0.00000 -0.00000 -0.00000 2.11704 A43 2.09820 0.00000 0.00000 0.00000 0.00000 2.09820 A44 2.19272 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0.00000 0.00000 -0.00000 -0.00000 3.12222 D5 -0.84982 0.00000 0.00000 0.00001 0.00001 -0.84981 D6 1.68634 -0.00000 0.00000 0.00001 0.00001 1.68635 D7 2.90928 -0.00000 0.00000 0.00001 0.00001 2.90929 D8 -0.00811 0.00000 0.00000 0.00000 0.00000 -0.00811 D9 3.13417 0.00000 0.00000 0.00000 0.00000 3.13417 D10 0.00724 -0.00000 0.00000 -0.00000 -0.00000 0.00724 D11 -3.13090 0.00000 0.00000 0.00000 0.00000 -3.13090 D12 -0.00063 -0.00000 0.00000 -0.00000 -0.00000 -0.00063 D13 3.11945 -0.00000 0.00000 -0.00000 -0.00000 3.11945 D14 0.00553 -0.00000 0.00000 0.00000 0.00000 0.00553 D15 -3.13674 0.00000 0.00000 -0.00000 -0.00000 -3.13674 D16 -0.00442 0.00000 0.00000 0.00000 0.00000 -0.00442 D17 3.13389 -0.00000 0.00000 -0.00000 -0.00000 3.13389 D18 -3.12153 0.00000 0.00000 0.00000 0.00000 -3.12152 D19 0.01678 0.00000 0.00000 0.00000 0.00000 0.01678 D20 -0.84182 -0.00000 0.00000 -0.00002 -0.00002 -0.84184 D21 -2.99326 -0.00000 0.00000 -0.00002 -0.00002 -2.99327 D22 1.21666 -0.00000 0.00000 -0.00002 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0.00001 -2.58444 D41 2.44869 -0.00000 0.00000 -0.00000 -0.00000 2.44869 D42 -0.10131 -0.00000 0.00000 0.00000 0.00000 -0.10130 D43 0.07857 0.00000 0.00000 -0.00000 -0.00000 0.07857 D44 2.67211 0.00000 0.00000 0.00000 0.00000 2.67211 D45 -2.39380 0.00000 0.00000 -0.00000 -0.00000 -2.39381 D46 0.19973 -0.00000 0.00000 -0.00000 -0.00000 0.19973 D47 -2.89634 0.00000 0.00000 0.00001 0.00001 -2.89632 D48 0.26215 0.00000 0.00000 0.00001 0.00001 0.26217 D49 -0.27480 0.00000 0.00000 0.00001 0.00001 -0.27479 D50 2.88369 0.00000 0.00000 0.00001 0.00001 2.88370 D51 2.28130 -0.00000 0.00000 0.00002 0.00002 2.28132 D52 -0.84340 -0.00000 0.00000 0.00002 0.00002 -0.84338 D53 0.05890 -0.00000 0.00000 -0.00002 -0.00002 0.05888 D54 3.08813 0.00000 0.00000 -0.00002 -0.00002 3.08811 D55 -2.51432 -0.00000 0.00000 -0.00002 -0.00002 -2.51434 D56 0.51490 0.00000 0.00000 -0.00001 -0.00001 0.51489 D57 1.21946 -0.00000 0.00000 -0.00002 -0.00002 1.21944 D58 -2.03450 0.00000 0.00000 -0.00002 -0.00002 -2.03452 D59 -0.22433 0.00000 0.00000 -0.00001 -0.00001 -0.22433 D60 -2.56577 0.00000 0.00000 -0.00000 -0.00000 -2.56578 D61 2.28271 0.00000 0.00000 0.00000 0.00000 2.28271 D62 -0.05874 0.00000 0.00000 0.00000 0.00000 -0.05873 D63 3.13203 0.00000 0.00000 -0.00000 -0.00000 3.13203 D64 -0.20393 0.00000 0.00000 -0.00000 -0.00000 -0.20394 D65 -0.02665 0.00000 0.00000 -0.00000 -0.00000 -0.02665 D66 2.92057 0.00000 0.00000 -0.00000 -0.00000 2.92057 D67 -2.83768 0.00000 0.00000 -0.00000 -0.00000 -2.83769 D68 0.48450 -0.00000 0.00000 -0.00001 -0.00001 0.48449 D69 0.49456 -0.00000 0.00000 -0.00000 -0.00000 0.49456 D70 -2.46644 -0.00000 0.00000 -0.00000 -0.00000 -2.46645 D71 -0.25982 0.00000 0.00000 0.00000 0.00000 -0.25981 D72 2.68904 0.00000 0.00000 0.00000 0.00000 2.68904 D73 2.77081 0.00000 0.00000 0.00001 0.00001 2.77082 D74 -0.25483 0.00000 0.00000 0.00001 0.00001 -0.25482 D75 -0.06911 0.00000 0.00000 0.00004 0.00004 -0.06907 D76 3.05656 0.00000 0.00000 0.00003 0.00003 3.05659 D77 1.26327 0.00000 0.00000 0.00004 0.00004 1.26331 D78 -1.89425 0.00000 0.00000 0.00004 0.00004 -1.89422 D79 -2.68463 0.00000 0.00000 0.00004 0.00004 -2.68460 D80 0.44103 0.00000 0.00000 0.00003 0.00003 0.44107 D81 0.00825 -0.00000 0.00000 -0.00000 -0.00000 0.00825 D82 3.13969 -0.00000 0.00000 -0.00000 -0.00000 3.13969 D83 -3.12139 0.00000 0.00000 0.00000 0.00000 -3.12138 D84 0.01005 0.00000 0.00000 0.00000 0.00000 0.01005 D85 -2.95310 0.00000 0.00000 0.00003 0.00003 -2.95307 D86 0.18896 0.00000 0.00000 0.00003 0.00003 0.18899 D87 0.19908 0.00000 0.00000 0.00003 0.00003 0.19911 D88 -2.94205 0.00000 0.00000 0.00003 0.00003 -2.94202 D89 -3.13228 -0.00000 0.00000 0.00000 0.00000 -3.13228 D90 0.02182 0.00000 0.00000 0.00000 0.00000 0.02183 D91 0.00885 -0.00000 0.00000 0.00000 0.00000 0.00885 D92 -3.12023 0.00000 0.00000 0.00000 0.00000 -3.12023 D93 3.13425 -0.00000 0.00000 -0.00000 -0.00000 3.13425 D94 -0.00632 0.00000 0.00000 -0.00000 -0.00000 -0.00632 D95 -0.00689 -0.00000 0.00000 -0.00000 -0.00000 -0.00689 D96 3.13573 0.00000 0.00000 -0.00000 -0.00000 3.13573 D97 -0.00478 0.00000 0.00000 0.00000 0.00000 -0.00478 D98 -3.14010 0.00000 0.00000 0.00000 0.00000 -3.14010 D99 3.12451 0.00000 0.00000 -0.00000 -0.00000 3.12450 D100 -0.01082 -0.00000 0.00000 -0.00000 -0.00000 -0.01082 D101 -0.00135 -0.00000 0.00000 -0.00000 -0.00000 -0.00135 D102 -3.13954 -0.00000 0.00000 -0.00000 -0.00000 -3.13954 D103 3.13399 -0.00000 0.00000 -0.00000 -0.00000 3.13399 D104 -0.00420 -0.00000 0.00000 -0.00000 -0.00000 -0.00420 D105 0.00328 -0.00000 0.00000 -0.00000 -0.00000 0.00328 D106 -3.14003 -0.00000 0.00000 -0.00000 -0.00000 -3.14003 D107 3.14146 -0.00000 0.00000 -0.00000 -0.00000 3.14146 D108 -0.00185 -0.00000 0.00000 -0.00000 -0.00000 -0.00185 D109 0.00090 0.00000 0.00000 0.00000 0.00000 0.00090 D110 3.14146 -0.00000 0.00000 0.00000 0.00000 3.14146 D111 -3.13897 0.00000 0.00000 0.00000 0.00000 -3.13897 D112 0.00159 -0.00000 0.00000 0.00000 0.00000 0.00159 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000216 0.000006 NO RMS Displacement 0.000041 0.000004 NO Predicted change in Energy=-3.499497D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.698715 5.255575 7.297060 2 9 0 -1.098339 8.020948 3.889333 3 9 0 3.916440 9.708264 4.006363 4 8 0 3.114772 5.639106 4.848426 5 1 0 3.293393 5.419490 3.912378 6 7 0 5.245515 7.458533 0.932324 7 7 0 4.379127 6.033998 2.446581 8 7 0 4.970302 7.082065 3.068829 9 7 0 2.057568 7.509868 8.469821 10 7 0 -0.507823 9.397726 15.390418 11 6 0 4.568070 6.309413 1.168418 12 6 0 5.475805 7.918177 2.150771 13 6 0 4.955351 7.170325 4.518963 14 6 0 3.553399 6.928312 5.047688 15 6 0 2.441507 8.032687 4.942361 16 6 0 1.081370 7.560726 4.600149 17 6 0 0.136023 8.437736 4.212897 18 6 0 0.376428 9.857449 4.376448 19 6 0 1.665015 10.258661 4.339150 20 6 0 2.680502 9.398552 4.454218 21 6 0 3.101124 7.551003 6.299591 22 6 0 2.320507 6.882236 7.360425 23 6 0 1.044283 5.475781 8.866514 24 6 0 1.333905 6.725467 9.339880 25 6 0 0.939469 7.282811 10.648337 26 6 0 0.403449 6.470781 11.655556 27 6 0 0.027368 7.009762 12.875257 28 6 0 0.189691 8.380500 13.107004 29 6 0 0.730758 9.201266 12.111597 30 6 0 1.101299 8.651361 10.894446 31 6 0 -0.196062 8.943307 14.369917 32 1 0 4.204336 5.657449 0.387727 33 1 0 5.989648 8.831455 2.410283 34 1 0 0.851251 6.506449 4.679800 35 1 0 -0.454169 10.488520 4.687245 36 1 0 3.741282 8.326343 6.707734 37 1 0 0.481714 4.685435 9.341313 38 1 0 0.286284 5.404457 11.497273 39 1 0 -0.385451 6.374014 13.650102 40 1 0 0.857074 10.262488 12.293443 41 1 0 1.520852 9.280589 10.118768 42 1 0 5.341411 8.144999 4.803971 43 1 0 5.601835 6.391912 4.932220 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.204172 0.000000 3 F 5.964346 5.292328 0.000000 4 O 2.854491 4.933896 4.231996 0.000000 5 H 3.745122 5.104452 4.334814 0.977917 0.000000 6 N 7.612009 7.021730 4.034532 4.815209 4.104778 7 N 5.596221 6.002677 4.018362 2.742880 1.924837 8 N 5.649538 6.195412 2.981027 2.948234 2.507540 9 N 2.566317 5.585859 5.311384 4.210930 5.164032 10 N 9.355677 11.598241 12.217498 11.763674 12.728748 11 C 6.848651 6.514670 4.475572 4.012959 3.153741 12 C 6.916658 6.800921 3.013180 4.248057 3.756278 13 C 4.689325 6.145498 2.789844 2.416797 2.489071 14 C 3.361186 4.916737 2.990701 1.376282 1.906064 15 C 3.716005 3.693171 2.420554 2.488240 2.935196 16 C 3.601133 2.338417 3.605847 2.808734 3.154516 17 C 4.698959 1.342407 3.993551 4.136322 4.378253 18 C 5.608534 2.405193 3.562429 5.051307 5.330997 19 C 5.812163 3.584106 2.341495 4.868412 5.123605 20 C 5.119562 4.061592 1.350570 3.804921 4.062286 21 C 2.868917 4.864738 3.252293 2.400295 3.206104 22 C 1.742603 5.003364 4.667245 2.913137 3.869776 23 C 1.714631 5.986739 7.055797 4.523122 5.441059 24 C 2.542987 6.107581 6.634226 4.952254 5.916328 25 C 3.989636 7.098003 7.672092 6.408797 7.374691 26 C 4.706478 8.060559 9.018456 7.374278 8.331494 27 C 6.081683 9.112440 10.053063 8.708662 9.671044 28 C 6.767404 9.314170 9.923370 9.180166 10.146019 29 C 6.299618 8.505550 8.723556 8.433633 9.385954 30 C 4.982916 7.369358 7.515833 7.048554 7.999971 31 C 8.198466 10.559711 11.175915 10.608400 11.573837 32 H 7.360605 6.779803 5.439349 4.591875 3.648233 33 H 7.421564 7.285882 2.759431 4.939690 4.600825 34 H 3.022074 2.592190 4.483361 2.429865 2.781092 35 H 6.231353 2.672177 4.491617 6.023299 6.351355 36 H 3.734836 5.608796 3.039374 3.327279 4.057637 37 H 2.446451 6.583791 8.092456 5.294197 6.157736 38 H 4.433838 8.163575 9.370940 7.229286 8.159263 39 H 6.779070 9.924375 11.073626 9.500587 10.453147 40 H 7.123298 8.914999 8.851134 9.049925 9.981610 41 H 4.918782 6.874062 6.579000 6.601325 7.521255 42 H 5.275746 6.505561 2.260645 3.352521 3.523878 43 H 4.702985 6.973787 3.833531 2.599851 2.704550 6 7 8 9 10 6 N 0.000000 7 N 2.252311 0.000000 8 N 2.186807 1.354668 0.000000 9 N 8.184101 6.621725 6.151239 0.000000 10 N 15.681131 14.238675 13.681875 7.618393 0.000000 11 C 1.354677 1.321081 2.090537 7.813718 15.413230 12 C 1.322467 2.200077 1.340690 7.195933 14.604148 13 C 3.609881 2.432702 1.452894 4.911386 12.369161 14 C 4.481140 2.871825 2.438676 3.779776 11.382601 15 C 4.926715 3.738723 3.287646 3.586603 10.941836 16 C 5.550090 4.224211 4.206882 3.991228 11.060290 17 C 6.150439 5.186690 5.149465 4.761793 11.237131 18 C 6.428436 5.862146 5.524156 5.009298 11.058969 19 C 5.680419 5.366190 4.757037 4.977188 11.295706 20 C 4.769351 4.270381 3.539577 4.481098 11.391484 21 C 5.780530 4.333622 3.761855 2.408443 9.953795 22 C 7.085780 5.394746 5.047687 1.301467 8.877383 23 C 9.194185 7.255916 7.183796 2.306864 7.768656 24 C 9.301885 7.567633 7.257866 1.376944 6.866000 25 C 10.628914 8.981067 8.587016 2.459193 5.390256 26 C 11.807158 10.040020 9.744829 3.736940 4.831834 27 C 13.040863 11.342275 10.981979 4.876442 3.509250 28 C 13.214924 11.691965 11.193977 5.074488 2.595237 29 C 12.181802 10.805309 10.209623 4.228923 3.510463 30 C 10.855471 9.431922 8.869733 2.845393 4.833229 31 C 14.573408 13.098182 12.564638 6.476475 1.159791 32 H 2.150476 2.100291 3.131221 8.565063 16.163999 33 H 2.150119 3.228136 2.129111 7.343422 14.526586 34 H 5.853170 4.201950 4.460173 4.101988 11.176937 35 H 7.467707 6.944357 6.606671 5.430384 10.758747 36 H 6.030852 4.880483 4.037369 2.570306 9.725830 37 H 10.054600 8.034038 8.076838 3.349662 7.731530 38 H 11.850374 9.953025 9.787393 4.090925 5.633239 39 H 13.950836 12.179314 11.880604 5.838991 3.490919 40 H 12.497824 11.280322 10.589015 4.861912 3.493138 41 H 10.078877 8.807528 8.150697 2.478416 5.649738 42 H 3.933202 3.307507 2.068397 4.962406 12.159594 43 H 4.154975 2.793120 2.085035 5.130914 12.479454 11 12 13 14 15 11 C 0.000000 12 C 2.092157 0.000000 13 C 3.480992 2.537418 0.000000 14 C 4.057257 3.614915 1.517758 0.000000 15 C 4.662037 4.124689 2.691161 1.570682 0.000000 16 C 5.049717 5.043639 3.894449 2.590592 1.479807 17 C 5.782875 5.747658 4.992587 3.828014 2.451823 18 C 6.360022 5.892203 5.311071 4.373048 2.813283 19 C 5.837622 4.978854 4.516244 3.893487 2.433467 20 C 4.888985 3.912940 3.184984 2.686307 1.470031 21 C 5.479271 4.794438 2.598790 1.469543 1.584041 22 C 6.612157 6.178154 3.885783 2.621240 2.680525 23 C 8.507214 8.408620 6.088442 4.794678 4.887635 24 C 8.798051 8.382194 6.045991 4.836342 4.719510 25 C 10.197211 9.653531 7.328655 6.190764 5.947822 26 C 11.284953 10.870359 8.493535 7.334537 7.187504 27 C 12.576110 12.063387 9.702497 8.585474 8.354956 28 C 12.883689 12.173569 9.895983 8.853019 8.476617 29 C 11.951609 11.107649 8.923004 7.939297 7.462586 30 C 10.587674 9.804373 7.595654 6.570104 6.132391 31 C 14.279843 13.510311 11.257078 10.248054 9.831826 32 H 1.080203 3.136216 4.463174 4.873813 5.430839 33 H 3.150208 1.079563 2.876743 4.063640 4.431564 34 H 5.116969 5.456690 4.160557 2.759513 2.219742 35 H 7.420914 6.942979 6.348358 5.372672 3.805409 36 H 5.952781 4.892963 2.757002 2.178426 2.211830 37 H 9.280723 9.332495 7.031584 5.735936 5.864781 38 H 11.217749 10.982123 8.579935 7.388729 7.383729 39 H 13.428848 12.998976 10.608297 9.477516 9.304173 40 H 12.375963 11.388690 9.316645 8.419492 7.843522 41 H 9.910711 8.999267 6.899769 5.948135 5.403708 42 H 4.145440 2.666267 1.086398 2.176399 2.905376 43 H 3.904060 3.175190 1.093001 2.120648 3.560888 16 17 18 19 20 16 C 0.000000 17 C 1.346399 0.000000 18 C 2.412866 1.449182 0.000000 19 C 2.772655 2.381076 1.350118 0.000000 20 C 2.440518 2.730526 2.350614 1.335755 0.000000 21 C 2.639622 3.732614 4.054890 3.638289 2.644950 22 C 3.100795 4.135031 4.640630 4.577993 3.861022 23 C 4.748709 5.590551 6.309179 6.615004 6.126476 24 C 4.819385 5.536492 5.946572 6.131915 5.729607 25 C 6.056232 6.587432 6.803114 7.013411 6.773084 26 C 7.171215 7.702831 8.028428 8.334829 8.100376 27 C 8.360137 8.779943 8.970001 9.279135 9.146548 28 C 8.592653 8.894453 8.856571 9.087317 9.061527 29 C 7.696502 7.957773 7.771014 7.899484 7.904169 30 C 6.388118 6.754294 6.668161 6.772967 6.672984 31 C 9.949458 10.175015 10.051508 10.286401 10.334552 32 H 5.578520 6.238035 6.942821 6.575184 5.731865 33 H 5.522813 6.137536 6.035454 4.945695 3.930613 34 H 1.082034 2.111733 3.398040 3.854523 3.429476 35 H 3.307181 2.186104 1.088457 2.159849 3.326935 36 H 3.478968 4.385717 4.370517 3.695258 2.711683 37 H 5.577232 6.363954 7.170125 7.581733 7.136655 38 H 7.269936 7.892116 8.399012 8.758020 8.443323 39 H 9.244538 9.674282 9.935564 10.295082 10.154417 40 H 8.156996 8.315339 7.941907 7.995221 8.094734 41 H 5.797088 6.124335 5.883597 5.863565 5.783238 42 H 4.304750 5.247010 5.269374 4.266088 2.962121 43 H 4.680920 5.880300 6.294737 5.549958 4.219309 21 22 23 24 25 21 C 0.000000 22 C 1.477154 0.000000 23 C 3.889246 2.423874 0.000000 24 C 3.612191 2.217250 1.367359 0.000000 25 C 4.863771 3.588605 2.539928 1.475897 0.000000 26 C 6.093496 4.721499 3.029761 2.508580 1.400429 27 C 7.278757 5.973954 4.411036 3.779783 2.421912 28 C 7.450193 6.309385 5.210516 4.270783 2.795019 29 C 6.490102 5.520764 4.950566 3.765075 2.421810 30 C 5.130573 4.135888 3.768298 2.485931 1.399889 31 C 8.828369 7.727490 6.621906 5.706215 4.230465 32 H 6.304979 7.325806 9.050346 9.461557 10.889502 33 H 5.010972 6.462659 8.797733 8.609903 9.786119 34 H 2.962557 3.079883 4.316030 4.690124 6.019464 35 H 4.885568 5.277311 6.696209 6.245382 6.910385 36 H 1.085143 2.128392 4.478821 3.909790 4.946460 37 H 4.932024 3.482960 1.080076 2.210874 2.943504 38 H 6.288631 4.841013 2.738712 2.738051 2.162303 39 H 8.220190 6.865896 5.072837 4.653786 3.404691 40 H 6.950839 6.156493 5.889945 4.632647 3.404650 41 H 4.480496 3.741658 4.033835 2.677736 2.146991 42 H 2.758368 4.154021 6.488011 6.216883 7.367297 43 H 3.076809 4.111413 6.090094 6.144424 7.430030 26 27 28 29 30 26 C 0.000000 27 C 1.385499 0.000000 28 C 2.408199 1.399635 0.000000 29 C 2.787589 2.425000 1.399015 0.000000 30 C 2.412719 2.787793 2.408279 1.386057 0.000000 31 C 3.720289 2.454083 1.435446 2.454699 3.721193 32 H 11.919405 13.236851 13.612949 12.730809 11.357089 33 H 11.056829 12.181258 12.176317 11.041204 9.793335 34 H 6.990206 8.252129 8.658377 7.906211 6.579133 35 H 8.089197 8.909388 8.703485 7.627718 6.657626 36 H 6.250215 7.318804 7.318974 6.247438 4.960212 37 H 2.923920 4.254138 5.283864 5.303700 4.304031 38 H 1.084356 2.131404 3.384877 3.871783 3.401475 39 H 2.147077 1.083965 2.156788 3.406798 3.871741 40 H 3.871655 3.406926 2.156191 1.084074 2.147689 41 H 3.391951 3.871096 3.392890 2.145206 1.083341 42 H 8.609918 9.730030 9.774254 8.704896 7.438335 43 H 8.498981 9.723593 10.003643 9.119392 7.804362 31 32 33 34 35 31 C 0.000000 32 H 15.022050 0.000000 33 H 13.465079 4.165620 0.000000 34 H 10.046567 5.512338 6.079431 0.000000 35 H 9.808590 7.970368 7.032297 4.190593 0.000000 36 H 8.636687 6.876038 4.876307 3.972003 5.134122 37 H 6.623874 9.745225 9.775786 5.018202 7.497468 38 H 4.583470 11.782917 11.262596 6.929034 8.530677 39 H 2.674933 14.052408 13.153495 9.056119 9.862388 40 H 2.676019 13.196841 11.228001 8.489724 7.721703 41 H 4.597153 10.724803 8.921469 6.142198 5.904342 42 H 11.081887 5.194618 2.573164 4.781401 6.252556 43 H 11.366413 4.810910 3.530147 4.758664 7.315559 36 37 38 39 40 36 H 0.000000 37 H 5.551282 0.000000 38 H 6.588939 2.281085 0.000000 39 H 8.308910 4.708390 2.454779 0.000000 40 H 6.577800 6.321352 4.955820 4.301700 0.000000 41 H 4.180437 4.774902 4.295211 4.955047 2.476678 42 H 2.493514 7.494846 8.824125 10.685849 8.982495 43 H 3.218094 6.969061 8.504709 10.575886 9.575057 41 42 43 41 H 0.000000 42 H 6.643290 0.000000 43 H 7.204107 1.776960 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3249935 0.0642616 0.0618947 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.0096527962 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2862.9755316913 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ 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-94797.chk" B after Tr= -0.000006 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= 36561243. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1807. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 1177 226. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1807. Iteration 1 A^-1*A deviation from orthogonality is 2.59D-15 for 3428 2686. Error on total polarization charges = 0.00838 SCF Done: E(RwB97XD) = -1754.31092692 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 0.000001557 -0.000000163 0.000000076 2 9 -0.000000102 -0.000002375 -0.000000174 3 9 -0.000001279 0.000001037 -0.000000100 4 8 0.000001377 0.000000474 0.000000084 5 1 0.000001658 0.000000628 0.000000257 6 7 0.000000476 0.000001756 0.000000338 7 7 0.000001026 0.000001255 0.000000213 8 7 0.000000683 0.000001674 0.000000134 9 7 0.000000129 0.000000091 0.000000041 10 7 -0.000001613 -0.000001342 -0.000000117 11 6 0.000001228 0.000001387 0.000000053 12 6 -0.000000159 0.000002380 -0.000000136 13 6 0.000000550 0.000001819 0.000000169 14 6 0.000000580 0.000001192 0.000000258 15 6 -0.000000255 -0.000000179 -0.000000148 16 6 0.000000174 -0.000000881 -0.000000067 17 6 -0.000000594 -0.000001689 -0.000000136 18 6 -0.000001525 -0.000001186 -0.000000185 19 6 -0.000001801 -0.000000621 -0.000000120 20 6 -0.000001157 0.000000180 0.000000061 21 6 -0.000000028 0.000000710 -0.000000008 22 6 0.000000562 0.000000124 -0.000000038 23 6 0.000001223 -0.000000836 0.000000166 24 6 0.000000527 -0.000000519 0.000000011 25 6 0.000000013 -0.000000775 -0.000000068 26 6 0.000000524 -0.000001099 0.000000123 27 6 0.000000066 -0.000001390 -0.000000118 28 6 -0.000000812 -0.000000869 0.000000010 29 6 -0.000001211 -0.000000674 -0.000000275 30 6 -0.000000923 -0.000000226 -0.000000040 31 6 -0.000001245 -0.000001402 -0.000000399 32 1 0.000001617 0.000001061 0.000000276 33 1 -0.000000647 0.000002319 0.000000085 34 1 0.000000893 -0.000000994 0.000000009 35 1 -0.000001940 -0.000002015 -0.000000287 36 1 -0.000000540 0.000001025 -0.000000003 37 1 0.000001929 -0.000000979 0.000000096 38 1 0.000001304 -0.000000984 0.000000021 39 1 0.000000543 -0.000001401 -0.000000088 40 1 -0.000002044 -0.000000641 -0.000000201 41 1 -0.000001298 -0.000000309 -0.000000047 42 1 -0.000000249 0.000002066 0.000000096 43 1 0.000000781 0.000002372 0.000000177 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002380 RMS 0.000000967 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 0.000000083 Search for a local minimum. Step number 59 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 59 DE= -2.73D-12 DEPred=-3.50D-11 R= 7.80D-02 Trust test= 7.80D-02 RLast= 1.33D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 ITU= 0 0 -1 0 -1 -1 -1 -1 0 -1 -1 0 -1 -1 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 -1 1 0 Eigenvalues --- 0.00191 0.00215 0.00333 0.00952 0.01149 Eigenvalues --- 0.01217 0.01537 0.01594 0.01658 0.01812 Eigenvalues --- 0.01858 0.01935 0.01970 0.02046 0.02101 Eigenvalues --- 0.02121 0.02151 0.02158 0.02164 0.02196 Eigenvalues --- 0.02212 0.02221 0.02245 0.02254 0.02385 Eigenvalues --- 0.02456 0.02515 0.02533 0.02595 0.02755 Eigenvalues --- 0.03152 0.03409 0.04949 0.05295 0.05345 Eigenvalues --- 0.05766 0.05880 0.06552 0.06829 0.07182 Eigenvalues --- 0.07931 0.08265 0.09216 0.10084 0.12083 Eigenvalues --- 0.13039 0.15165 0.15849 0.15865 0.15957 Eigenvalues --- 0.15981 0.16001 0.16007 0.16019 0.16113 Eigenvalues --- 0.16565 0.17735 0.18936 0.20376 0.20794 Eigenvalues --- 0.22002 0.22518 0.22817 0.22944 0.23796 Eigenvalues --- 0.23972 0.24214 0.24625 0.24675 0.24995 Eigenvalues --- 0.25017 0.25310 0.25526 0.25989 0.28188 Eigenvalues --- 0.29186 0.29996 0.30534 0.31044 0.32440 Eigenvalues --- 0.33204 0.34003 0.34383 0.34813 0.34986 Eigenvalues --- 0.35131 0.35160 0.35270 0.35372 0.35402 Eigenvalues --- 0.35431 0.35460 0.35626 0.35714 0.35775 Eigenvalues --- 0.35986 0.36113 0.36646 0.40385 0.41864 Eigenvalues --- 0.42126 0.42548 0.44171 0.45815 0.46557 Eigenvalues --- 0.46644 0.47854 0.48235 0.49050 0.50277 Eigenvalues --- 0.50723 0.51265 0.51740 0.52375 0.53586 Eigenvalues --- 0.54896 0.56430 0.56892 0.58239 0.60743 Eigenvalues --- 0.64455 0.68368 1.28376 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 59 58 57 56 55 54 53 52 51 50 RFO step: Lambda=-1.37725828D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.44726 0.55274 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002738 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29304 -0.00000 -0.00000 0.00000 -0.00000 3.29304 R2 3.24018 0.00000 0.00000 -0.00000 0.00000 3.24018 R3 2.53678 -0.00000 -0.00000 -0.00000 -0.00000 2.53678 R4 2.55221 0.00000 -0.00000 0.00000 0.00000 2.55221 R5 1.84800 -0.00000 -0.00000 -0.00000 -0.00000 1.84800 R6 2.60080 0.00000 0.00000 -0.00000 0.00000 2.60080 R7 2.55997 0.00000 -0.00000 0.00000 0.00000 2.55997 R8 2.49910 -0.00000 -0.00000 -0.00000 -0.00000 2.49910 R9 2.55995 0.00000 -0.00000 0.00000 0.00000 2.55995 R10 2.49648 0.00000 0.00000 -0.00000 -0.00000 2.49648 R11 2.53354 0.00000 0.00000 0.00000 0.00000 2.53354 R12 2.74557 0.00000 0.00000 -0.00000 0.00000 2.74557 R13 2.45942 0.00000 0.00000 0.00000 0.00000 2.45942 R14 2.60205 0.00000 0.00000 0.00000 0.00000 2.60205 R15 2.19169 0.00000 0.00000 0.00000 0.00000 2.19169 R16 2.04129 -0.00000 -0.00000 -0.00000 -0.00000 2.04129 R17 2.04008 -0.00000 -0.00000 -0.00000 -0.00000 2.04008 R18 2.86815 0.00000 0.00000 0.00000 0.00000 2.86815 R19 2.05300 -0.00000 0.00000 -0.00000 -0.00000 2.05300 R20 2.06547 -0.00000 -0.00000 -0.00000 -0.00000 2.06547 R21 2.96816 -0.00000 -0.00000 0.00000 -0.00000 2.96816 R22 2.77703 -0.00000 0.00000 -0.00000 0.00000 2.77703 R23 2.79643 -0.00000 0.00000 -0.00000 0.00000 2.79643 R24 2.77796 -0.00000 0.00000 -0.00000 -0.00000 2.77796 R25 2.99340 -0.00000 0.00000 0.00000 0.00000 2.99340 R26 2.54433 -0.00000 -0.00000 0.00000 -0.00000 2.54433 R27 2.04475 -0.00000 -0.00000 -0.00000 -0.00000 2.04475 R28 2.73856 0.00000 0.00000 -0.00000 0.00000 2.73856 R29 2.55135 0.00000 -0.00000 0.00000 -0.00000 2.55135 R30 2.05689 -0.00000 -0.00000 -0.00000 -0.00000 2.05689 R31 2.52421 0.00000 -0.00000 0.00000 -0.00000 2.52421 R32 2.79142 -0.00000 -0.00000 -0.00000 -0.00000 2.79142 R33 2.05062 -0.00000 -0.00000 -0.00000 -0.00000 2.05062 R34 2.58393 0.00000 0.00000 0.00000 0.00000 2.58393 R35 2.04105 -0.00000 -0.00000 -0.00000 -0.00000 2.04105 R36 2.78904 -0.00000 0.00000 -0.00000 0.00000 2.78904 R37 2.64643 0.00000 0.00000 0.00000 0.00000 2.64643 R38 2.64541 0.00000 0.00000 0.00000 0.00000 2.64541 R39 2.61821 -0.00000 -0.00000 -0.00000 -0.00000 2.61821 R40 2.04914 -0.00000 -0.00000 -0.00000 -0.00000 2.04914 R41 2.64493 0.00000 0.00000 0.00000 0.00000 2.64493 R42 2.04840 -0.00000 -0.00000 -0.00000 -0.00000 2.04840 R43 2.64376 0.00000 0.00000 0.00000 0.00000 2.64376 R44 2.71260 -0.00000 -0.00000 -0.00000 -0.00000 2.71260 R45 2.61927 -0.00000 -0.00000 -0.00000 -0.00000 2.61927 R46 2.04860 -0.00000 -0.00000 -0.00000 -0.00000 2.04860 R47 2.04722 -0.00000 -0.00000 -0.00000 -0.00000 2.04722 A1 1.55382 0.00000 0.00000 0.00000 0.00000 1.55382 A2 1.86580 0.00000 -0.00000 0.00000 -0.00000 1.86580 A3 1.79398 0.00000 0.00000 0.00000 0.00000 1.79398 A4 1.79334 -0.00000 -0.00000 0.00000 -0.00000 1.79334 A5 1.90975 0.00000 0.00000 -0.00000 -0.00000 1.90975 A6 2.09552 -0.00000 0.00000 -0.00000 -0.00000 2.09552 A7 2.27767 0.00000 -0.00000 0.00000 0.00000 2.27767 A8 1.94989 -0.00000 0.00000 -0.00000 0.00000 1.94989 A9 2.00092 0.00000 -0.00000 -0.00000 -0.00000 2.00092 A10 2.15845 0.00000 0.00000 0.00000 0.00000 2.15845 A11 2.12382 -0.00000 -0.00000 -0.00000 -0.00000 2.12382 A12 1.92676 -0.00000 -0.00000 -0.00000 -0.00000 1.92676 A13 2.21229 0.00000 0.00000 0.00000 0.00000 2.21229 A14 2.14413 0.00000 -0.00000 0.00000 -0.00000 2.14413 A15 1.92572 0.00000 0.00000 -0.00000 -0.00000 1.92572 A16 1.88882 -0.00000 -0.00000 0.00000 0.00000 1.88882 A17 1.90501 -0.00000 0.00000 -0.00000 -0.00000 1.90501 A18 1.96050 0.00000 0.00000 0.00000 0.00000 1.96050 A19 1.87661 -0.00000 -0.00000 -0.00000 -0.00000 1.87661 A20 1.90664 0.00000 -0.00000 0.00000 -0.00000 1.90664 A21 1.97503 0.00000 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2.16991 A40 2.13159 0.00000 0.00000 -0.00000 0.00000 2.13159 A41 2.06231 -0.00000 0.00000 -0.00000 0.00000 2.06231 A42 2.11704 0.00000 0.00000 -0.00000 0.00000 2.11704 A43 2.09820 -0.00000 -0.00000 0.00000 -0.00000 2.09820 A44 2.19272 0.00000 0.00000 0.00000 0.00000 2.19272 A45 2.02819 -0.00000 0.00000 -0.00000 -0.00000 2.02819 A46 2.13287 -0.00000 0.00000 0.00000 0.00000 2.13288 A47 1.92906 0.00000 0.00000 -0.00000 0.00000 1.92906 A48 1.94456 -0.00000 -0.00000 -0.00000 -0.00000 1.94456 A49 1.99223 -0.00000 -0.00000 -0.00000 -0.00000 1.99223 A50 2.19576 0.00000 0.00000 0.00000 0.00000 2.19576 A51 2.09510 -0.00000 -0.00000 -0.00000 -0.00000 2.09509 A52 1.93201 -0.00000 -0.00000 -0.00000 -0.00000 1.93201 A53 2.10273 0.00000 -0.00000 0.00000 0.00000 2.10273 A54 2.24839 0.00000 0.00000 -0.00000 0.00000 2.24839 A55 1.99678 0.00000 0.00000 0.00000 0.00000 1.99678 A56 2.07776 0.00000 -0.00000 0.00000 -0.00000 2.07776 A57 2.20861 -0.00000 0.00000 -0.00000 -0.00000 2.20861 A58 2.11876 -0.00000 0.00000 -0.00000 -0.00000 2.11876 A59 2.08765 0.00000 0.00000 0.00000 0.00000 2.08765 A60 2.07678 0.00000 -0.00000 0.00000 0.00000 2.07678 A61 2.10770 -0.00000 0.00000 -0.00000 0.00000 2.10771 A62 2.10200 0.00000 0.00000 -0.00000 0.00000 2.10200 A63 2.07341 0.00000 -0.00000 0.00000 -0.00000 2.07341 A64 2.08894 -0.00000 -0.00000 -0.00000 -0.00000 2.08894 A65 2.09960 0.00000 0.00000 -0.00000 -0.00000 2.09960 A66 2.09463 0.00000 0.00000 0.00000 0.00000 2.09463 A67 2.09625 0.00000 0.00000 0.00000 0.00000 2.09625 A68 2.09265 -0.00000 0.00000 -0.00000 -0.00000 2.09265 A69 2.09428 -0.00000 -0.00000 -0.00000 -0.00000 2.09428 A70 2.08913 -0.00000 0.00000 -0.00000 -0.00000 2.08913 A71 2.09442 0.00000 0.00000 0.00000 0.00000 2.09442 A72 2.09963 -0.00000 -0.00000 -0.00000 -0.00000 2.09963 A73 2.10754 -0.00000 0.00000 -0.00000 -0.00000 2.10754 A74 2.07912 0.00000 0.00000 0.00000 0.00000 2.07912 A75 2.09653 -0.00000 -0.00000 0.00000 -0.00000 2.09653 A76 3.14130 0.00000 0.00000 0.00000 0.00000 3.14130 A77 3.14161 0.00000 0.00000 0.00000 0.00000 3.14161 D1 0.00755 0.00000 0.00000 -0.00000 0.00000 0.00755 D2 3.13402 0.00000 0.00000 0.00000 0.00000 3.13403 D3 -0.00856 -0.00000 -0.00000 -0.00000 -0.00000 -0.00857 D4 3.12222 -0.00000 0.00000 0.00000 0.00000 3.12222 D5 -0.84981 -0.00000 -0.00001 0.00001 0.00000 -0.84981 D6 1.68635 0.00000 -0.00001 0.00001 0.00000 1.68635 D7 2.90929 0.00000 -0.00001 0.00001 0.00000 2.90929 D8 -0.00811 -0.00000 -0.00000 -0.00000 -0.00000 -0.00811 D9 3.13417 -0.00000 -0.00000 -0.00000 -0.00000 3.13417 D10 0.00724 0.00000 0.00000 0.00000 0.00000 0.00724 D11 -3.13090 -0.00000 -0.00000 -0.00000 -0.00000 -3.13090 D12 -0.00063 0.00000 0.00000 0.00000 0.00000 -0.00063 D13 3.11945 0.00000 0.00000 -0.00000 -0.00000 3.11945 D14 0.00553 -0.00000 -0.00000 -0.00000 -0.00000 0.00553 D15 -3.13674 -0.00000 0.00000 -0.00000 -0.00000 -3.13674 D16 -0.00442 -0.00000 -0.00000 -0.00000 -0.00000 -0.00442 D17 3.13389 0.00000 0.00000 0.00000 0.00000 3.13389 D18 -3.12152 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0.00001 -0.00000 0.00001 3.08812 D55 -2.51434 0.00000 0.00001 -0.00000 0.00001 -2.51433 D56 0.51489 -0.00000 0.00001 -0.00000 0.00000 0.51490 D57 1.21944 0.00000 0.00001 -0.00000 0.00001 1.21944 D58 -2.03452 -0.00000 0.00001 -0.00000 0.00001 -2.03451 D59 -0.22433 -0.00000 0.00000 -0.00000 0.00000 -0.22433 D60 -2.56578 -0.00000 0.00000 -0.00000 0.00000 -2.56577 D61 2.28271 -0.00000 -0.00000 -0.00000 -0.00000 2.28271 D62 -0.05873 -0.00000 -0.00000 -0.00000 -0.00000 -0.05874 D63 3.13203 -0.00000 0.00000 -0.00000 -0.00000 3.13203 D64 -0.20394 -0.00000 0.00000 -0.00000 0.00000 -0.20394 D65 -0.02665 -0.00000 0.00000 0.00000 0.00000 -0.02665 D66 2.92057 -0.00000 0.00000 0.00000 0.00000 2.92057 D67 -2.83769 0.00000 0.00000 -0.00000 0.00000 -2.83769 D68 0.48449 0.00000 0.00000 -0.00000 0.00000 0.48449 D69 0.49456 -0.00000 0.00000 -0.00000 0.00000 0.49456 D70 -2.46645 -0.00000 0.00000 -0.00000 0.00000 -2.46645 D71 -0.25981 0.00000 -0.00000 0.00000 0.00000 -0.25981 D72 2.68904 -0.00000 -0.00000 0.00000 -0.00000 2.68904 D73 2.77082 -0.00000 -0.00001 0.00000 -0.00000 2.77082 D74 -0.25482 -0.00000 -0.00000 0.00000 -0.00000 -0.25482 D75 -0.06907 -0.00000 -0.00002 -0.00001 -0.00003 -0.06910 D76 3.05659 -0.00000 -0.00002 -0.00001 -0.00003 3.05657 D77 1.26331 -0.00000 -0.00002 -0.00001 -0.00003 1.26328 D78 -1.89422 -0.00000 -0.00002 -0.00001 -0.00003 -1.89424 D79 -2.68460 -0.00000 -0.00002 -0.00001 -0.00003 -2.68462 D80 0.44107 -0.00000 -0.00002 -0.00001 -0.00002 0.44104 D81 0.00825 0.00000 0.00000 0.00000 0.00000 0.00825 D82 3.13969 0.00000 0.00000 0.00000 0.00000 3.13969 D83 -3.12138 0.00000 -0.00000 0.00000 -0.00000 -3.12139 D84 0.01005 -0.00000 -0.00000 0.00000 -0.00000 0.01005 D85 -2.95307 -0.00000 -0.00002 0.00000 -0.00001 -2.95308 D86 0.18899 -0.00000 -0.00002 0.00000 -0.00001 0.18898 D87 0.19911 -0.00000 -0.00002 0.00000 -0.00001 0.19909 D88 -2.94202 -0.00000 -0.00002 0.00000 -0.00001 -2.94203 D89 -3.13228 -0.00000 -0.00000 -0.00000 -0.00000 -3.13228 D90 0.02183 -0.00000 -0.00000 -0.00000 -0.00000 0.02182 D91 0.00885 0.00000 -0.00000 -0.00000 -0.00000 0.00885 D92 -3.12023 -0.00000 -0.00000 0.00000 -0.00000 -3.12023 D93 3.13425 0.00000 0.00000 0.00000 0.00000 3.13425 D94 -0.00632 -0.00000 0.00000 0.00000 0.00000 -0.00632 D95 -0.00689 0.00000 0.00000 0.00000 0.00000 -0.00689 D96 3.13573 -0.00000 0.00000 -0.00000 0.00000 3.13573 D97 -0.00478 -0.00000 -0.00000 -0.00000 -0.00000 -0.00478 D98 -3.14010 -0.00000 -0.00000 0.00000 -0.00000 -3.14010 D99 3.12450 -0.00000 0.00000 -0.00000 0.00000 3.12450 D100 -0.01082 0.00000 0.00000 -0.00000 0.00000 -0.01082 D101 -0.00135 0.00000 0.00000 0.00000 0.00000 -0.00135 D102 -3.13954 0.00000 0.00000 0.00000 0.00000 -3.13954 D103 3.13399 0.00000 0.00000 -0.00000 0.00000 3.13399 D104 -0.00420 0.00000 0.00000 0.00000 0.00000 -0.00420 D105 0.00328 0.00000 0.00000 -0.00000 0.00000 0.00328 D106 -3.14003 0.00000 0.00000 0.00000 0.00000 -3.14003 D107 3.14146 0.00000 0.00000 -0.00000 0.00000 3.14146 D108 -0.00185 0.00000 0.00000 -0.00000 0.00000 -0.00185 D109 0.00090 -0.00000 -0.00000 -0.00000 -0.00000 0.00090 D110 3.14146 0.00000 -0.00000 0.00000 -0.00000 3.14146 D111 -3.13897 -0.00000 -0.00000 -0.00000 -0.00000 -3.13897 D112 0.00159 0.00000 -0.00000 0.00000 -0.00000 0.00159 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 0.000027 0.000004 NO Predicted change in Energy=-3.943397D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.698677 5.255594 7.297046 2 9 0 -1.098342 8.020921 3.889293 3 9 0 3.916423 9.708270 4.006352 4 8 0 3.114778 5.639110 4.848433 5 1 0 3.293408 5.419488 3.912388 6 7 0 5.245535 7.458529 0.932335 7 7 0 4.379147 6.033996 2.446596 8 7 0 4.970312 7.082071 3.068841 9 7 0 2.057560 7.509875 8.469821 10 7 0 -0.507774 9.397711 15.390445 11 6 0 4.568097 6.309404 1.168432 12 6 0 5.475814 7.918182 2.150781 13 6 0 4.955349 7.170340 4.518974 14 6 0 3.553395 6.928320 5.047691 15 6 0 2.441496 8.032685 4.942348 16 6 0 1.081364 7.560714 4.600126 17 6 0 0.136015 8.437717 4.212867 18 6 0 0.376408 9.857432 4.376420 19 6 0 1.664992 10.258652 4.339130 20 6 0 2.680485 9.398551 4.454203 21 6 0 3.101105 7.551015 6.299587 22 6 0 2.320487 6.882247 7.360420 23 6 0 1.044252 5.475796 8.866503 24 6 0 1.333891 6.725475 9.339877 25 6 0 0.939467 7.282814 10.648340 26 6 0 0.403428 6.470786 11.655550 27 6 0 0.027359 7.009762 12.875257 28 6 0 0.189715 8.380494 13.107020 29 6 0 0.730802 9.201258 12.111622 30 6 0 1.101329 8.651358 10.894465 31 6 0 -0.196025 8.943295 14.369939 32 1 0 4.204372 5.657433 0.387744 33 1 0 5.989650 8.831464 2.410291 34 1 0 0.851254 6.506435 4.679774 35 1 0 -0.454196 10.488498 4.687212 36 1 0 3.741255 8.326361 6.707731 37 1 0 0.481676 4.685453 9.341299 38 1 0 0.286236 5.404467 11.497255 39 1 0 -0.385476 6.374014 13.650094 40 1 0 0.857144 10.262474 12.293480 41 1 0 1.520898 9.280585 10.118795 42 1 0 5.341401 8.145018 4.803980 43 1 0 5.601835 6.391932 4.932241 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.204145 0.000000 3 F 5.964342 5.292326 0.000000 4 O 2.854493 4.933898 4.231996 0.000000 5 H 3.745121 5.104454 4.334815 0.977917 0.000000 6 N 7.612008 7.021728 4.034533 4.815208 4.104778 7 N 5.596221 6.002677 4.018363 2.742879 1.924837 8 N 5.649542 6.195413 2.981028 2.948235 2.507540 9 N 2.566316 5.585886 5.311390 4.210929 5.164032 10 N 9.355676 11.598311 12.217510 11.763672 12.728748 11 C 6.848649 6.514669 4.475573 4.012959 3.153740 12 C 6.916660 6.800919 3.013181 4.248057 3.756278 13 C 4.689333 6.145499 2.789845 2.416797 2.489071 14 C 3.361189 4.916739 2.990701 1.376282 1.906064 15 C 3.715995 3.693171 2.420554 2.488239 2.935195 16 C 3.601115 2.338417 3.605845 2.808734 3.154515 17 C 4.698934 1.342407 3.993550 4.136324 4.378256 18 C 5.608508 2.405193 3.562429 5.051307 5.331000 19 C 5.812142 3.584105 2.341495 4.868412 5.123607 20 C 5.119550 4.061591 1.350570 3.804921 4.062287 21 C 2.868917 4.864739 3.252294 2.400294 3.206104 22 C 1.742603 5.003368 4.667246 2.913137 3.869775 23 C 1.714631 5.986734 7.055797 4.523122 5.441059 24 C 2.542986 6.107602 6.634231 4.952253 5.916328 25 C 3.989636 7.098041 7.672099 6.408796 7.374691 26 C 4.706477 8.060582 9.018463 7.374276 8.331493 27 C 6.081682 9.112475 10.053071 8.708660 9.671043 28 C 6.767404 9.314229 9.923381 9.180165 10.146019 29 C 6.299618 8.505625 8.723568 8.433632 9.385956 30 C 4.982917 7.369426 7.515844 7.048554 7.999974 31 C 8.198466 10.559777 11.175927 10.608398 11.573837 32 H 7.360600 6.779801 5.439350 4.591874 3.648232 33 H 7.421568 7.285881 2.759433 4.939691 4.600825 34 H 3.022059 2.592190 4.483358 2.429864 2.781088 35 H 6.231322 2.672178 4.491618 6.023298 6.351357 36 H 3.734840 5.608795 3.039375 3.327278 4.057637 37 H 2.446451 6.583781 8.092455 5.294198 6.157736 38 H 4.433837 8.163576 9.370945 7.229284 8.159259 39 H 6.779070 9.924400 11.073633 9.500584 10.453144 40 H 7.123299 8.915091 8.851148 9.049924 9.981613 41 H 4.918783 6.874144 6.579013 6.601326 7.521259 42 H 5.275755 6.505562 2.260648 3.352521 3.523878 43 H 4.703000 6.973788 3.833533 2.599850 2.704548 6 7 8 9 10 6 N 0.000000 7 N 2.252311 0.000000 8 N 2.186807 1.354668 0.000000 9 N 8.184101 6.621724 6.151238 0.000000 10 N 15.681133 14.238673 13.681869 7.618393 0.000000 11 C 1.354677 1.321081 2.090537 7.813719 15.413233 12 C 1.322467 2.200077 1.340690 7.195933 14.604145 13 C 3.609881 2.432701 1.452894 4.911380 12.369147 14 C 4.481139 2.871825 2.438676 3.779775 11.382599 15 C 4.926712 3.738720 3.287645 3.586615 10.941857 16 C 5.550086 4.224208 4.206881 3.991250 11.060330 17 C 6.150439 5.186691 5.149466 4.761815 11.237184 18 C 6.428441 5.862150 5.524160 5.009314 11.059018 19 C 5.680425 5.366194 4.757041 4.977198 11.295739 20 C 4.769353 4.270383 3.539578 4.481107 11.391505 21 C 5.780530 4.333622 3.761856 2.408443 9.953794 22 C 7.085780 5.394745 5.047687 1.301468 8.877383 23 C 9.194185 7.255917 7.183798 2.306865 7.768656 24 C 9.301886 7.567632 7.257865 1.376944 6.866000 25 C 10.628916 8.981066 8.587014 2.459194 5.390256 26 C 11.807158 10.040019 9.744828 3.736941 4.831834 27 C 13.040864 11.342273 10.981977 4.876443 3.509250 28 C 13.214926 11.691964 11.193973 5.074488 2.595237 29 C 12.181805 10.805309 10.209617 4.228922 3.510462 30 C 10.855473 9.431922 8.869728 2.845392 4.833229 31 C 14.573410 13.098180 12.564632 6.476475 1.159791 32 H 2.150476 2.100290 3.131221 8.565064 16.164005 33 H 2.150119 3.228136 2.129111 7.343421 14.526581 34 H 5.853161 4.201942 4.460168 4.102014 11.176981 35 H 7.467713 6.944361 6.606674 5.430400 10.758806 36 H 6.030853 4.880483 4.037370 2.570300 9.725820 37 H 10.054600 8.034039 8.076841 3.349663 7.731530 38 H 11.850373 9.953023 9.787394 4.090927 5.633239 39 H 13.950837 12.179311 11.880603 5.838992 3.490920 40 H 12.497828 11.280322 10.589007 4.861910 3.493138 41 H 10.078881 8.807529 8.150691 2.478414 5.649737 42 H 3.933203 3.307507 2.068397 4.962400 12.159579 43 H 4.154975 2.793119 2.085035 5.130902 12.479426 11 12 13 14 15 11 C 0.000000 12 C 2.092158 0.000000 13 C 3.480992 2.537418 0.000000 14 C 4.057256 3.614915 1.517758 0.000000 15 C 4.662035 4.124687 2.691160 1.570681 0.000000 16 C 5.049713 5.043636 3.894449 2.590593 1.479807 17 C 5.782876 5.747658 4.992588 3.828015 2.451823 18 C 6.360027 5.892206 5.311072 4.373047 2.813283 19 C 5.837628 4.978858 4.516244 3.893486 2.433466 20 C 4.888987 3.912942 3.184985 2.686306 1.470031 21 C 5.479271 4.794439 2.598791 1.469543 1.584041 22 C 6.612156 6.178154 3.885783 2.621240 2.680527 23 C 8.507214 8.408622 6.088446 4.794680 4.887634 24 C 8.798051 8.382194 6.045988 4.836342 4.719518 25 C 10.197212 9.653531 7.328648 6.190764 5.947835 26 C 11.284953 10.870359 8.493532 7.334537 7.187513 27 C 12.576111 12.063386 9.702492 8.585474 8.354967 28 C 12.883691 12.173567 9.895972 8.853018 8.476635 29 C 11.951613 11.107645 8.922989 7.939295 7.462609 30 C 10.587678 9.804370 7.595641 6.570102 6.132413 31 C 14.279846 13.510308 11.257065 10.248052 9.831846 32 H 1.080203 3.136216 4.463174 4.873811 5.430836 33 H 3.150208 1.079563 2.876744 4.063640 4.431564 34 H 5.116959 5.456683 4.160556 2.759514 2.219742 35 H 7.420920 6.942983 6.348358 5.372671 3.805409 36 H 5.952782 4.892964 2.757003 2.178426 2.211831 37 H 9.280722 9.332497 7.031588 5.735938 5.864778 38 H 11.217746 10.982125 8.579938 7.388730 7.383731 39 H 13.428847 12.998976 10.608294 9.477516 9.304182 40 H 12.375970 11.388686 9.316626 8.419490 7.843550 41 H 9.910717 8.999264 6.899752 5.948133 5.403735 42 H 4.145441 2.666268 1.086398 2.176399 2.905377 43 H 3.904059 3.175192 1.093001 2.120648 3.560887 16 17 18 19 20 16 C 0.000000 17 C 1.346399 0.000000 18 C 2.412866 1.449183 0.000000 19 C 2.772654 2.381076 1.350117 0.000000 20 C 2.440518 2.730526 2.350615 1.335755 0.000000 21 C 2.639623 3.732613 4.054886 3.638284 2.644948 22 C 3.100800 4.135033 4.640628 4.577989 3.861021 23 C 4.748708 5.590545 6.309168 6.614994 6.126472 24 C 4.819401 5.536507 5.946582 6.131920 5.729612 25 C 6.056258 6.587462 6.803137 7.013425 6.773095 26 C 7.171231 7.702848 8.028440 8.334836 8.100383 27 C 8.360160 8.779970 8.970022 9.279149 9.146559 28 C 8.592689 8.894499 8.856612 9.087344 9.061546 29 C 7.696548 7.957833 7.771069 7.899521 7.904192 30 C 6.388161 6.754348 6.668210 6.773000 6.673005 31 C 9.949497 10.175066 10.051554 10.286432 10.334572 32 H 5.578515 6.238035 6.942827 6.575190 5.731867 33 H 5.522812 6.137537 6.035458 4.945700 3.930615 34 H 1.082034 2.111733 3.398041 3.854522 3.429476 35 H 3.307181 2.186105 1.088457 2.159849 3.326935 36 H 3.478970 4.385716 4.370512 3.695252 2.711681 37 H 5.577227 6.363943 7.170109 7.581720 7.136649 38 H 7.269939 7.892115 8.399007 8.758016 8.443324 39 H 9.244555 9.674300 9.935578 10.295091 10.154425 40 H 8.157051 8.315412 7.941978 7.995269 8.094764 41 H 5.797141 6.124403 5.883662 5.863609 5.783265 42 H 4.304751 5.247012 5.269376 4.266089 2.962122 43 H 4.680919 5.880300 6.294737 5.549958 4.219309 21 22 23 24 25 21 C 0.000000 22 C 1.477153 0.000000 23 C 3.889247 2.423874 0.000000 24 C 3.612191 2.217250 1.367359 0.000000 25 C 4.863771 3.588605 2.539928 1.475897 0.000000 26 C 6.093497 4.721500 3.029760 2.508580 1.400429 27 C 7.278758 5.973954 4.411035 3.779783 2.421912 28 C 7.450193 6.309385 5.210516 4.270783 2.795019 29 C 6.490100 5.520764 4.950567 3.765075 2.421810 30 C 5.130571 4.135888 3.768299 2.485931 1.399889 31 C 8.828368 7.727490 6.621906 5.706215 4.230465 32 H 6.304978 7.325804 9.050344 9.461558 10.889505 33 H 5.010974 6.462660 8.797735 8.609904 9.786118 34 H 2.962561 3.079893 4.316036 4.690147 6.019495 35 H 4.885563 5.277305 6.696193 6.245389 6.910410 36 H 1.085143 2.128391 4.478822 3.909786 4.946454 37 H 4.932025 3.482960 1.080076 2.210874 2.943504 38 H 6.288634 4.841014 2.738710 2.738051 2.162303 39 H 8.220191 6.865897 5.072836 4.653786 3.404691 40 H 6.950837 6.156492 5.889946 4.632647 3.404650 41 H 4.480493 3.741657 4.033837 2.677736 2.146991 42 H 2.758370 4.154022 6.488015 6.216880 7.367290 43 H 3.076810 4.111412 6.090098 6.144416 7.430016 26 27 28 29 30 26 C 0.000000 27 C 1.385499 0.000000 28 C 2.408199 1.399635 0.000000 29 C 2.787589 2.425000 1.399015 0.000000 30 C 2.412719 2.787793 2.408279 1.386057 0.000000 31 C 3.720289 2.454083 1.435446 2.454699 3.721193 32 H 11.919404 13.236852 13.612954 12.730818 11.357097 33 H 11.056831 12.181258 12.176314 11.041198 9.793330 34 H 6.990227 8.252156 8.658417 7.906260 6.579180 35 H 8.089207 8.909410 8.703532 7.627784 6.657682 36 H 6.250213 7.318801 7.318966 6.247424 4.960198 37 H 2.923918 4.254137 5.283864 5.303701 4.304033 38 H 1.084356 2.131403 3.384877 3.871783 3.401476 39 H 2.147077 1.083965 2.156788 3.406799 3.871741 40 H 3.871656 3.406926 2.156191 1.084074 2.147689 41 H 3.391951 3.871096 3.392890 2.145206 1.083341 42 H 8.609916 9.730025 9.774241 8.704878 7.438319 43 H 8.498973 9.723580 10.003621 9.119363 7.804336 31 32 33 34 35 31 C 0.000000 32 H 15.022056 0.000000 33 H 13.465075 4.165620 0.000000 34 H 10.046609 5.512326 6.079426 0.000000 35 H 9.808645 7.970375 7.032302 4.190594 0.000000 36 H 8.636678 6.876038 4.876310 3.972007 5.134115 37 H 6.623874 9.745223 9.775789 5.018204 7.497447 38 H 4.583469 11.782913 11.262600 6.929042 8.530668 39 H 2.674934 14.052407 13.153496 9.056140 9.862402 40 H 2.676019 13.196852 11.227993 8.489781 7.721789 41 H 4.597153 10.724813 8.921462 6.142253 5.904417 42 H 11.081873 5.194618 2.573165 4.781402 6.252557 43 H 11.366388 4.810909 3.530148 4.758663 7.315558 36 37 38 39 40 36 H 0.000000 37 H 5.551283 0.000000 38 H 6.588943 2.281080 0.000000 39 H 8.308909 4.708387 2.454778 0.000000 40 H 6.577783 6.321354 4.955820 4.301701 0.000000 41 H 4.180417 4.774905 4.295211 4.955047 2.476678 42 H 2.493516 7.494850 8.824129 10.685846 8.982472 43 H 3.218096 6.969067 8.504710 10.575877 9.575021 41 42 43 41 H 0.000000 42 H 6.643268 0.000000 43 H 7.204075 1.776959 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3249927 0.0642614 0.0618947 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.0091285240 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2862.9750074316 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ 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-94797.chk" B after Tr= -0.000009 -0.000001 -0.000000 Rot= 1.000000 0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36561243. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1314. Iteration 1 A*A^-1 deviation from orthogonality is 3.11D-15 for 1807 1314. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 3027. Iteration 1 A^-1*A deviation from orthogonality is 1.91D-15 for 2112 1848. Error on total polarization charges = 0.00838 SCF Done: E(RwB97XD) = -1754.31092692 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 0.000001681 -0.000000328 0.000000140 2 9 -0.000000106 -0.000002422 -0.000000123 3 9 -0.000001573 0.000000993 0.000000022 4 8 0.000001432 0.000000449 0.000000116 5 1 0.000001618 0.000000663 0.000000209 6 7 0.000000336 0.000001827 0.000000080 7 7 0.000001259 0.000001396 0.000000258 8 7 0.000000488 0.000001661 0.000000067 9 7 -0.000000094 0.000000062 0.000000051 10 7 -0.000001635 -0.000001422 -0.000000319 11 6 0.000001132 0.000001421 0.000000162 12 6 0.000000005 0.000002011 0.000000212 13 6 0.000000486 0.000001824 0.000000092 14 6 0.000000593 0.000000890 0.000000113 15 6 -0.000000158 0.000000204 -0.000000068 16 6 0.000000099 -0.000000912 -0.000000067 17 6 -0.000000661 -0.000001574 -0.000000158 18 6 -0.000001470 -0.000001414 -0.000000205 19 6 -0.000001544 -0.000000576 -0.000000115 20 6 -0.000001060 0.000000388 -0.000000216 21 6 0.000000027 0.000000637 0.000000107 22 6 0.000000473 0.000000068 0.000000008 23 6 0.000001417 -0.000000648 0.000000112 24 6 0.000000487 -0.000000477 0.000000011 25 6 0.000000070 -0.000000638 -0.000000046 26 6 0.000000652 -0.000000967 -0.000000044 27 6 0.000000155 -0.000001380 -0.000000090 28 6 -0.000000798 -0.000001109 -0.000000262 29 6 -0.000001307 -0.000000600 -0.000000342 30 6 -0.000000939 -0.000000574 -0.000000151 31 6 -0.000001356 -0.000001091 0.000000232 32 1 0.000001597 0.000001082 0.000000192 33 1 -0.000000652 0.000002413 0.000000076 34 1 0.000000841 -0.000001100 0.000000020 35 1 -0.000001986 -0.000001925 -0.000000256 36 1 -0.000000506 0.000001098 0.000000019 37 1 0.000001944 -0.000001027 0.000000079 38 1 0.000001385 -0.000001057 0.000000065 39 1 0.000000586 -0.000001415 0.000000002 40 1 -0.000002157 -0.000000571 -0.000000194 41 1 -0.000001359 -0.000000270 -0.000000106 42 1 -0.000000292 0.000002101 0.000000106 43 1 0.000000888 0.000002309 0.000000212 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002422 RMS 0.000000970 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 0.000000089 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 60 DE= 2.82D-11 DEPred=-3.94D-11 R=-7.15D-01 Trust test=-7.15D-01 RLast= 7.47D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 ITU= -1 0 0 -1 0 -1 -1 -1 -1 0 -1 -1 0 -1 -1 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 -1 1 0 Eigenvalues --- 0.00187 0.00269 0.00442 0.00984 0.01149 Eigenvalues --- 0.01220 0.01534 0.01587 0.01662 0.01814 Eigenvalues --- 0.01859 0.01896 0.01966 0.02052 0.02101 Eigenvalues --- 0.02113 0.02144 0.02157 0.02164 0.02196 Eigenvalues --- 0.02212 0.02221 0.02242 0.02259 0.02382 Eigenvalues --- 0.02455 0.02519 0.02548 0.02593 0.02834 Eigenvalues --- 0.03095 0.03404 0.04793 0.05169 0.05465 Eigenvalues --- 0.05671 0.05827 0.06487 0.06733 0.07164 Eigenvalues --- 0.07877 0.08257 0.09238 0.10059 0.12100 Eigenvalues --- 0.13107 0.15081 0.15851 0.15872 0.15957 Eigenvalues --- 0.15981 0.16001 0.16008 0.16012 0.16111 Eigenvalues --- 0.16543 0.17654 0.18938 0.20477 0.20782 Eigenvalues --- 0.22006 0.22461 0.22811 0.22947 0.23809 Eigenvalues --- 0.23973 0.24196 0.24591 0.24652 0.25014 Eigenvalues --- 0.25019 0.25265 0.25792 0.25988 0.28120 Eigenvalues --- 0.29032 0.29892 0.30364 0.30933 0.32366 Eigenvalues --- 0.33258 0.33937 0.34376 0.34774 0.34985 Eigenvalues --- 0.35153 0.35162 0.35272 0.35383 0.35407 Eigenvalues --- 0.35433 0.35464 0.35630 0.35730 0.35786 Eigenvalues --- 0.35987 0.36111 0.36752 0.40239 0.41809 Eigenvalues --- 0.42129 0.42547 0.43918 0.45829 0.46583 Eigenvalues --- 0.46629 0.47757 0.48145 0.48969 0.50252 Eigenvalues --- 0.50778 0.51228 0.51562 0.52312 0.53584 Eigenvalues --- 0.54788 0.56396 0.56986 0.58196 0.60752 Eigenvalues --- 0.64459 0.68319 1.28377 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 60 59 58 57 56 55 54 53 52 51 RFO step: Lambda=-1.78197735D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.47310 0.52690 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001790 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29304 -0.00000 0.00000 -0.00000 -0.00000 3.29304 R2 3.24018 -0.00000 -0.00000 0.00000 0.00000 3.24018 R3 2.53678 -0.00000 0.00000 -0.00000 0.00000 2.53678 R4 2.55221 -0.00000 -0.00000 -0.00000 -0.00000 2.55221 R5 1.84800 -0.00000 0.00000 -0.00000 -0.00000 1.84800 R6 2.60080 0.00000 -0.00000 0.00000 0.00000 2.60080 R7 2.55997 -0.00000 -0.00000 -0.00000 -0.00000 2.55997 R8 2.49910 0.00000 0.00000 -0.00000 0.00000 2.49910 R9 2.55995 -0.00000 -0.00000 -0.00000 -0.00000 2.55995 R10 2.49648 0.00000 0.00000 0.00000 0.00000 2.49648 R11 2.53354 -0.00000 -0.00000 -0.00000 -0.00000 2.53354 R12 2.74557 -0.00000 -0.00000 0.00000 0.00000 2.74557 R13 2.45942 0.00000 -0.00000 0.00000 -0.00000 2.45942 R14 2.60205 0.00000 -0.00000 0.00000 0.00000 2.60205 R15 2.19169 -0.00000 -0.00000 -0.00000 -0.00000 2.19169 R16 2.04129 0.00000 0.00000 -0.00000 0.00000 2.04129 R17 2.04008 -0.00000 0.00000 -0.00000 0.00000 2.04008 R18 2.86815 0.00000 -0.00000 0.00000 -0.00000 2.86815 R19 2.05300 -0.00000 0.00000 0.00000 0.00000 2.05300 R20 2.06547 -0.00000 0.00000 -0.00000 0.00000 2.06547 R21 2.96816 0.00000 0.00000 -0.00000 -0.00000 2.96815 R22 2.77703 0.00000 -0.00000 0.00000 0.00000 2.77704 R23 2.79643 0.00000 -0.00000 0.00000 0.00000 2.79643 R24 2.77796 -0.00000 0.00000 0.00000 0.00000 2.77796 R25 2.99340 -0.00000 -0.00000 0.00000 -0.00000 2.99340 R26 2.54433 0.00000 0.00000 -0.00000 -0.00000 2.54433 R27 2.04475 0.00000 0.00000 0.00000 0.00000 2.04475 R28 2.73856 0.00000 -0.00000 0.00000 0.00000 2.73856 R29 2.55135 0.00000 0.00000 -0.00000 -0.00000 2.55135 R30 2.05689 0.00000 0.00000 -0.00000 -0.00000 2.05689 R31 2.52421 -0.00000 0.00000 -0.00000 -0.00000 2.52421 R32 2.79142 0.00000 0.00000 -0.00000 0.00000 2.79142 R33 2.05062 0.00000 0.00000 -0.00000 -0.00000 2.05062 R34 2.58393 -0.00000 -0.00000 -0.00000 -0.00000 2.58393 R35 2.04105 -0.00000 0.00000 -0.00000 0.00000 2.04105 R36 2.78904 -0.00000 -0.00000 -0.00000 -0.00000 2.78904 R37 2.64643 -0.00000 -0.00000 0.00000 -0.00000 2.64643 R38 2.64541 -0.00000 -0.00000 0.00000 -0.00000 2.64541 R39 2.61821 0.00000 0.00000 -0.00000 0.00000 2.61821 R40 2.04914 -0.00000 0.00000 -0.00000 0.00000 2.04914 R41 2.64493 0.00000 -0.00000 0.00000 0.00000 2.64493 R42 2.04840 0.00000 0.00000 0.00000 0.00000 2.04840 R43 2.64376 0.00000 -0.00000 0.00000 0.00000 2.64376 R44 2.71260 0.00000 0.00000 0.00000 0.00000 2.71260 R45 2.61927 0.00000 0.00000 -0.00000 0.00000 2.61927 R46 2.04860 0.00000 0.00000 0.00000 0.00000 2.04860 R47 2.04722 -0.00000 0.00000 -0.00000 -0.00000 2.04722 A1 1.55382 0.00000 -0.00000 0.00000 -0.00000 1.55382 A2 1.86580 -0.00000 0.00000 -0.00000 -0.00000 1.86579 A3 1.79398 -0.00000 -0.00000 0.00000 -0.00000 1.79398 A4 1.79334 -0.00000 0.00000 0.00000 0.00000 1.79334 A5 1.90975 0.00000 0.00000 0.00000 0.00000 1.90975 A6 2.09552 0.00000 0.00000 0.00000 0.00000 2.09552 A7 2.27767 -0.00000 -0.00000 -0.00000 -0.00000 2.27767 A8 1.94989 -0.00000 -0.00000 -0.00000 -0.00000 1.94989 A9 2.00092 0.00000 0.00000 -0.00000 -0.00000 2.00092 A10 2.15845 -0.00000 -0.00000 0.00000 0.00000 2.15845 A11 2.12382 -0.00000 0.00000 -0.00000 0.00000 2.12382 A12 1.92676 0.00000 0.00000 -0.00000 0.00000 1.92676 A13 2.21229 -0.00000 -0.00000 -0.00000 -0.00000 2.21229 A14 2.14413 0.00000 0.00000 0.00000 0.00000 2.14413 A15 1.92572 -0.00000 0.00000 0.00000 0.00000 1.92572 A16 1.88882 0.00000 -0.00000 -0.00000 -0.00000 1.88882 A17 1.90501 0.00000 0.00000 0.00000 0.00000 1.90501 A18 1.96050 0.00000 -0.00000 0.00000 0.00000 1.96050 A19 1.87661 -0.00000 0.00000 -0.00000 -0.00000 1.87661 A20 1.90664 -0.00000 0.00000 -0.00000 -0.00000 1.90664 A21 1.97503 -0.00000 -0.00000 -0.00000 -0.00000 1.97503 A22 2.00789 0.00000 0.00000 0.00000 0.00000 2.00789 A23 2.00664 -0.00000 0.00000 -0.00000 0.00000 2.00664 A24 2.11579 0.00000 -0.00000 0.00000 0.00000 2.11579 A25 2.11004 0.00000 -0.00000 -0.00000 -0.00000 2.11004 A26 2.02853 -0.00000 -0.00000 0.00000 0.00000 2.02853 A27 2.16575 0.00000 -0.00000 0.00000 -0.00000 2.16575 A28 1.94870 0.00000 0.00000 -0.00000 -0.00000 1.94870 A29 2.07590 -0.00000 -0.00000 -0.00000 -0.00000 2.07590 A30 2.09365 0.00000 0.00000 -0.00000 0.00000 2.09365 A31 2.09916 -0.00000 0.00000 -0.00000 -0.00000 2.09916 A32 2.08197 0.00000 0.00000 -0.00000 -0.00000 2.08197 A33 2.10193 0.00000 -0.00000 0.00000 0.00000 2.10193 A34 2.10913 0.00000 -0.00000 0.00000 0.00000 2.10913 A35 2.07591 0.00000 0.00000 -0.00000 0.00000 2.07591 A36 2.08196 -0.00000 0.00000 -0.00000 -0.00000 2.08196 A37 2.03346 0.00000 0.00000 -0.00000 -0.00000 2.03346 A38 2.06421 -0.00000 0.00000 0.00000 0.00000 2.06421 A39 2.16991 -0.00000 -0.00000 0.00000 0.00000 2.16991 A40 2.13159 0.00000 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0.00001 0.00001 -2.51433 D56 0.51490 0.00000 -0.00000 0.00001 0.00000 0.51490 D57 1.21944 0.00000 -0.00000 0.00001 0.00001 1.21945 D58 -2.03451 0.00000 -0.00000 0.00001 0.00001 -2.03451 D59 -0.22433 0.00000 -0.00000 0.00000 0.00000 -0.22433 D60 -2.56577 0.00000 -0.00000 0.00000 0.00000 -2.56577 D61 2.28271 0.00000 0.00000 0.00000 0.00000 2.28271 D62 -0.05874 0.00000 0.00000 -0.00000 0.00000 -0.05874 D63 3.13203 0.00000 0.00000 0.00000 0.00000 3.13203 D64 -0.20394 0.00000 -0.00000 0.00000 0.00000 -0.20393 D65 -0.02665 -0.00000 -0.00000 -0.00000 -0.00000 -0.02665 D66 2.92057 -0.00000 -0.00000 0.00000 -0.00000 2.92057 D67 -2.83769 -0.00000 -0.00000 0.00000 0.00000 -2.83768 D68 0.48449 -0.00000 -0.00000 0.00000 0.00000 0.48450 D69 0.49456 -0.00000 -0.00000 0.00000 0.00000 0.49456 D70 -2.46645 -0.00000 -0.00000 0.00000 0.00000 -2.46644 D71 -0.25981 -0.00000 -0.00000 -0.00000 -0.00000 -0.25982 D72 2.68904 -0.00000 0.00000 -0.00000 -0.00000 2.68904 D73 2.77082 0.00000 0.00000 -0.00001 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-3.12023 0.00000 0.00000 -0.00000 0.00000 -3.12023 D93 3.13425 -0.00000 -0.00000 -0.00000 -0.00000 3.13425 D94 -0.00632 -0.00000 -0.00000 -0.00000 -0.00000 -0.00632 D95 -0.00689 -0.00000 -0.00000 -0.00000 -0.00000 -0.00689 D96 3.13573 0.00000 -0.00000 -0.00000 -0.00000 3.13573 D97 -0.00478 0.00000 0.00000 -0.00000 -0.00000 -0.00478 D98 -3.14010 0.00000 0.00000 -0.00000 -0.00000 -3.14010 D99 3.12450 0.00000 -0.00000 0.00000 0.00000 3.12450 D100 -0.01082 -0.00000 -0.00000 0.00000 -0.00000 -0.01082 D101 -0.00135 -0.00000 -0.00000 0.00000 -0.00000 -0.00135 D102 -3.13954 -0.00000 -0.00000 -0.00000 -0.00000 -3.13954 D103 3.13399 -0.00000 -0.00000 0.00000 -0.00000 3.13399 D104 -0.00420 -0.00000 -0.00000 -0.00000 -0.00000 -0.00420 D105 0.00328 -0.00000 -0.00000 0.00000 0.00000 0.00328 D106 -3.14003 -0.00000 -0.00000 -0.00000 -0.00000 -3.14003 D107 3.14146 0.00000 -0.00000 0.00000 0.00000 3.14146 D108 -0.00185 -0.00000 -0.00000 0.00000 0.00000 -0.00185 D109 0.00090 0.00000 0.00000 -0.00000 0.00000 0.00090 D110 3.14146 -0.00000 0.00000 -0.00000 -0.00000 3.14146 D111 -3.13897 0.00000 0.00000 0.00000 0.00000 -3.13897 D112 0.00159 -0.00000 0.00000 0.00000 0.00000 0.00159 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000076 0.000006 NO RMS Displacement 0.000018 0.000004 NO Predicted change in Energy=-2.883864D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.698700 5.255585 7.297053 2 9 0 -1.098346 8.020932 3.889329 3 9 0 3.916424 9.708262 4.006339 4 8 0 3.114778 5.639107 4.848431 5 1 0 3.293397 5.419490 3.912383 6 7 0 5.245539 7.458528 0.932328 7 7 0 4.379123 6.034008 2.446585 8 7 0 4.970307 7.082070 3.068833 9 7 0 2.057566 7.509872 8.469821 10 7 0 -0.507808 9.397721 15.390427 11 6 0 4.568078 6.309416 1.168422 12 6 0 5.475826 7.918173 2.150775 13 6 0 4.955351 7.170334 4.518966 14 6 0 3.553398 6.928317 5.047688 15 6 0 2.441502 8.032683 4.942353 16 6 0 1.081366 7.560716 4.600140 17 6 0 0.136015 8.437723 4.212893 18 6 0 0.376415 9.857438 4.376449 19 6 0 1.665000 10.258652 4.339146 20 6 0 2.680491 9.398549 4.454206 21 6 0 3.101116 7.551010 6.299588 22 6 0 2.320500 6.882242 7.360422 23 6 0 1.044271 5.475789 8.866509 24 6 0 1.333901 6.725472 9.339878 25 6 0 0.939470 7.282813 10.648338 26 6 0 0.403437 6.470784 11.655552 27 6 0 0.027360 7.009763 12.875255 28 6 0 0.189699 8.380498 13.107009 29 6 0 0.730779 9.201263 12.111608 30 6 0 1.101315 8.651361 10.894455 31 6 0 -0.196050 8.943303 14.369924 32 1 0 4.204340 5.657454 0.387731 33 1 0 5.989680 8.831444 2.410288 34 1 0 0.851253 6.506438 4.679787 35 1 0 -0.454183 10.488505 4.687252 36 1 0 3.741269 8.326354 6.707731 37 1 0 0.481699 4.685444 9.341307 38 1 0 0.286258 5.404463 11.497262 39 1 0 -0.385469 6.374015 13.650095 40 1 0 0.857108 10.262482 12.293460 41 1 0 1.520878 9.280588 10.118782 42 1 0 5.341407 8.145010 4.803973 43 1 0 5.601836 6.391923 4.932228 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.204152 0.000000 3 F 5.964347 5.292324 0.000000 4 O 2.854491 4.933901 4.231995 0.000000 5 H 3.745119 5.104453 4.334807 0.977917 0.000000 6 N 7.612013 7.021754 4.034525 4.815215 4.104785 7 N 5.596218 6.002670 4.018341 2.742878 1.924837 8 N 5.649541 6.195420 2.981019 2.948237 2.507544 9 N 2.566316 5.585863 5.311397 4.210929 5.164031 10 N 9.355676 11.598256 12.217518 11.763673 12.728746 11 C 6.848651 6.514675 4.475554 4.012962 3.153744 12 C 6.916664 6.800946 3.013183 4.248063 3.756285 13 C 4.689329 6.145503 2.789845 2.416797 2.489073 14 C 3.361187 4.916740 2.990701 1.376282 1.906063 15 C 3.715999 3.693172 2.420554 2.488238 2.935190 16 C 3.601121 2.338417 3.605844 2.808735 3.154511 17 C 4.698940 1.342407 3.993548 4.136325 4.378253 18 C 5.608513 2.405194 3.562429 5.051308 5.330996 19 C 5.812146 3.584105 2.341495 4.868411 5.123602 20 C 5.119555 4.061591 1.350569 3.804921 4.062282 21 C 2.868917 4.864736 3.252300 2.400295 3.206103 22 C 1.742603 5.003360 4.667252 2.913137 3.869774 23 C 1.714631 5.986726 7.055803 4.523121 5.441057 24 C 2.542986 6.107580 6.634238 4.952253 5.916326 25 C 3.989636 7.098007 7.672106 6.408795 7.374689 26 C 4.706477 8.060553 9.018470 7.374276 8.331491 27 C 6.081682 9.112438 10.053079 8.708660 9.671041 28 C 6.767404 9.314181 9.923388 9.180165 10.146017 29 C 6.299618 8.505572 8.723576 8.433632 9.385953 30 C 4.982917 7.369378 7.515851 7.048553 7.999971 31 C 8.198466 10.559724 11.175934 10.608399 11.573835 32 H 7.360602 6.779801 5.439326 4.591876 3.648235 33 H 7.421574 7.285918 2.759452 4.939698 4.600833 34 H 3.022066 2.592191 4.483356 2.429866 2.781085 35 H 6.231326 2.672179 4.491618 6.023298 6.351353 36 H 3.734838 5.608791 3.039386 3.327279 4.057637 37 H 2.446451 6.583774 8.092461 5.294196 6.157733 38 H 4.433837 8.163558 9.370951 7.229283 8.159259 39 H 6.779069 9.924367 11.073640 9.500584 10.453143 40 H 7.123299 8.915030 8.851156 9.049925 9.981610 41 H 4.918783 6.874092 6.579020 6.601325 7.521256 42 H 5.275750 6.505565 2.260653 3.352522 3.523880 43 H 4.702992 6.973790 3.833535 2.599849 2.704552 6 7 8 9 10 6 N 0.000000 7 N 2.252311 0.000000 8 N 2.186807 1.354668 0.000000 9 N 8.184106 6.621720 6.151239 0.000000 10 N 15.681138 14.238670 13.681874 7.618393 0.000000 11 C 1.354677 1.321081 2.090537 7.813718 15.413231 12 C 1.322467 2.200077 1.340690 7.195940 14.604155 13 C 3.609881 2.432702 1.452894 4.911384 12.369156 14 C 4.481144 2.871820 2.438676 3.779776 11.382601 15 C 4.926720 3.738708 3.287644 3.586609 10.941847 16 C 5.550101 4.224197 4.206884 3.991238 11.060305 17 C 6.150460 5.186680 5.149471 4.761796 11.237143 18 C 6.428460 5.862138 5.524163 5.009294 11.058974 19 C 5.680437 5.366178 4.757040 4.977185 11.295712 20 C 4.769358 4.270366 3.539575 4.481104 11.391496 21 C 5.780534 4.333616 3.761856 2.408443 9.953795 22 C 7.085785 5.394741 5.047688 1.301468 8.877384 23 C 9.194190 7.255913 7.183798 2.306865 7.768656 24 C 9.301891 7.567628 7.257866 1.376944 6.866000 25 C 10.628920 8.981063 8.587016 2.459194 5.390256 26 C 11.807163 10.040016 9.744830 3.736941 4.831834 27 C 13.040869 11.342271 10.981979 4.876443 3.509251 28 C 13.214931 11.691960 11.193977 5.074489 2.595237 29 C 12.181810 10.805304 10.209621 4.228922 3.510463 30 C 10.855478 9.431917 8.869731 2.845393 4.833229 31 C 14.573415 13.098177 12.564637 6.476475 1.159791 32 H 2.150476 2.100290 3.131221 8.565061 16.163998 33 H 2.150119 3.228136 2.129111 7.343433 14.526598 34 H 5.853176 4.201934 4.460172 4.102002 11.176957 35 H 7.467734 6.944349 6.606677 5.430374 10.758748 36 H 6.030856 4.880479 4.037370 2.570303 9.725827 37 H 10.054605 8.034036 8.076840 3.349663 7.731529 38 H 11.850379 9.953021 9.787395 4.090927 5.633239 39 H 13.950842 12.179309 11.880605 5.838992 3.490920 40 H 12.497832 11.280317 10.589012 4.861911 3.493138 41 H 10.078885 8.807522 8.150695 2.478415 5.649738 42 H 3.933202 3.307506 2.068397 4.962403 12.159590 43 H 4.154972 2.793127 2.085036 5.130908 12.479443 11 12 13 14 15 11 C 0.000000 12 C 2.092158 0.000000 13 C 3.480992 2.537418 0.000000 14 C 4.057256 3.614921 1.517758 0.000000 15 C 4.662031 4.124699 2.691159 1.570680 0.000000 16 C 5.049713 5.043654 3.894450 2.590593 1.479808 17 C 5.782878 5.747682 4.992590 3.828015 2.451823 18 C 6.360026 5.892229 5.311072 4.373046 2.813283 19 C 5.837621 4.978876 4.516243 3.893484 2.433465 20 C 4.888978 3.912954 3.184984 2.686305 1.470031 21 C 5.479270 4.794446 2.598791 1.469544 1.584041 22 C 6.612156 6.178161 3.885783 2.621240 2.680526 23 C 8.507214 8.408627 6.088444 4.794679 4.887634 24 C 8.798051 8.382201 6.045990 4.836342 4.719514 25 C 10.197211 9.653538 7.328653 6.190764 5.947829 26 C 11.284953 10.870365 8.493535 7.334538 7.187508 27 C 12.576110 12.063394 9.702496 8.585475 8.354962 28 C 12.883689 12.173576 9.895980 8.853019 8.476627 29 C 11.951610 11.107655 8.922998 7.939296 7.462599 30 C 10.587675 9.804379 7.595649 6.570104 6.132404 31 C 14.279844 13.510318 11.257074 10.248054 9.831837 32 H 1.080203 3.136216 4.463175 4.873810 5.430828 33 H 3.150208 1.079563 2.876743 4.063649 4.431584 34 H 5.116961 5.456700 4.160557 2.759514 2.219742 35 H 7.420920 6.943006 6.348357 5.372668 3.805408 36 H 5.952780 4.892969 2.757003 2.178427 2.211831 37 H 9.280723 9.332502 7.031586 5.735937 5.864779 38 H 11.217748 10.982130 8.579938 7.388730 7.383729 39 H 13.428848 12.998983 10.608298 9.477516 9.304177 40 H 12.375965 11.388697 9.316637 8.419492 7.843538 41 H 9.910713 8.999273 6.899761 5.948135 5.403724 42 H 4.145440 2.666268 1.086398 2.176399 2.905377 43 H 3.904062 3.175185 1.093001 2.120648 3.560886 16 17 18 19 20 16 C 0.000000 17 C 1.346399 0.000000 18 C 2.412866 1.449183 0.000000 19 C 2.772653 2.381075 1.350117 0.000000 20 C 2.440518 2.730527 2.350615 1.335754 0.000000 21 C 2.639622 3.732610 4.054882 3.638281 2.644949 22 C 3.100796 4.135026 4.640620 4.577984 3.861021 23 C 4.748705 5.590539 6.309162 6.614991 6.126474 24 C 4.819390 5.536489 5.946564 6.131910 5.729611 25 C 6.056241 6.587436 6.803111 7.013410 6.773091 26 C 7.171218 7.702826 8.028418 8.334823 8.100380 27 C 8.360143 8.779942 8.969994 9.279132 9.146555 28 C 8.592667 8.894462 8.856574 9.087321 9.061538 29 C 7.696522 7.957791 7.771025 7.899494 7.904183 30 C 6.388137 6.754311 6.668171 6.772975 6.672997 31 C 9.949473 10.175026 10.051513 10.286407 10.334564 32 H 5.578509 6.238031 6.942819 6.575177 5.731852 33 H 5.522839 6.137572 6.035494 4.945733 3.930641 34 H 1.082034 2.111733 3.398041 3.854521 3.429476 35 H 3.307181 2.186105 1.088457 2.159849 3.326935 36 H 3.478969 4.385712 4.370507 3.695249 2.711683 37 H 5.577226 6.363939 7.170106 7.581719 7.136652 38 H 7.269932 7.892102 8.398994 8.758008 8.443323 39 H 9.244541 9.674276 9.935553 10.295076 10.154422 40 H 8.157022 8.315364 7.941927 7.995237 8.094752 41 H 5.797114 6.124360 5.883616 5.863580 5.783255 42 H 4.304752 5.247014 5.269376 4.266089 2.962122 43 H 4.680920 5.880301 6.294737 5.549957 4.219308 21 22 23 24 25 21 C 0.000000 22 C 1.477153 0.000000 23 C 3.889246 2.423874 0.000000 24 C 3.612191 2.217250 1.367359 0.000000 25 C 4.863771 3.588605 2.539928 1.475897 0.000000 26 C 6.093497 4.721500 3.029760 2.508580 1.400429 27 C 7.278758 5.973954 4.411035 3.779783 2.421912 28 C 7.450193 6.309385 5.210516 4.270783 2.795019 29 C 6.490101 5.520764 4.950566 3.765075 2.421810 30 C 5.130572 4.135889 3.768299 2.485931 1.399889 31 C 8.828370 7.727490 6.621905 5.706215 4.230465 32 H 6.304975 7.325803 9.050343 9.461555 10.889501 33 H 5.010985 6.462670 8.797743 8.609914 9.786130 34 H 2.962561 3.079889 4.316032 4.690136 6.019480 35 H 4.885556 5.277295 6.696184 6.245366 6.910374 36 H 1.085143 2.128392 4.478822 3.909789 4.946458 37 H 4.932025 3.482960 1.080076 2.210874 2.943503 38 H 6.288633 4.841013 2.738710 2.738051 2.162303 39 H 8.220191 6.865897 5.072835 4.653786 3.404691 40 H 6.950839 6.156493 5.889946 4.632648 3.404650 41 H 4.480495 3.741658 4.033837 2.677736 2.146991 42 H 2.758370 4.154022 6.488013 6.216882 7.367295 43 H 3.076810 4.111412 6.090096 6.144420 7.430024 26 27 28 29 30 26 C 0.000000 27 C 1.385499 0.000000 28 C 2.408199 1.399635 0.000000 29 C 2.787589 2.425000 1.399016 0.000000 30 C 2.412719 2.787793 2.408279 1.386057 0.000000 31 C 3.720289 2.454083 1.435446 2.454699 3.721193 32 H 11.919402 13.236848 13.612948 12.730809 11.357089 33 H 11.056840 12.181269 12.176328 11.041215 9.793346 34 H 6.990215 8.252141 8.658396 7.906236 6.579158 35 H 8.089178 8.909373 8.703482 7.627726 6.657630 36 H 6.250215 7.318804 7.318972 6.247432 4.960206 37 H 2.923918 4.254136 5.283863 5.303700 4.304032 38 H 1.084356 2.131403 3.384877 3.871784 3.401476 39 H 2.147077 1.083965 2.156788 3.406799 3.871741 40 H 3.871656 3.406927 2.156191 1.084074 2.147689 41 H 3.391951 3.871096 3.392890 2.145206 1.083341 42 H 8.609919 9.730029 9.774250 8.704889 7.438329 43 H 8.498979 9.723589 10.003634 9.119380 7.804351 31 32 33 34 35 31 C 0.000000 32 H 15.022049 0.000000 33 H 13.465091 4.165620 0.000000 34 H 10.046587 5.512324 6.079450 0.000000 35 H 9.808589 7.970368 7.032339 4.190594 0.000000 36 H 8.636685 6.876035 4.876318 3.972007 5.134107 37 H 6.623873 9.745223 9.775796 5.018202 7.497441 38 H 4.583470 11.782914 11.262607 6.929035 8.530649 39 H 2.674934 14.052405 13.153506 9.056127 9.862368 40 H 2.676020 13.196842 11.228012 8.489754 7.721721 41 H 4.597153 10.724804 8.921479 6.142228 5.904359 42 H 11.081883 5.194617 2.573165 4.781403 6.252556 43 H 11.366404 4.810914 3.530137 4.758664 7.315557 36 37 38 39 40 36 H 0.000000 37 H 5.551283 0.000000 38 H 6.588942 2.281081 0.000000 39 H 8.308912 4.708387 2.454778 0.000000 40 H 6.577792 6.321353 4.955820 4.301701 0.000000 41 H 4.180427 4.774904 4.295211 4.955047 2.476678 42 H 2.493515 7.494848 8.824128 10.685850 8.982486 43 H 3.218096 6.969064 8.504711 10.575885 9.575041 41 42 43 41 H 0.000000 42 H 6.643280 0.000000 43 H 7.204092 1.776959 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3249935 0.0642615 0.0618947 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.0096363842 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2862.9755152776 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ 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-94797.chk" B after Tr= 0.000014 -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= 36561243. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 2296. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2851 1365. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 2296. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2020 739. Error on total polarization charges = 0.00838 SCF Done: E(RwB97XD) = -1754.31092692 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 0.000001575 -0.000000276 0.000000091 2 9 -0.000000219 -0.000002456 -0.000000188 3 9 -0.000001265 0.000001118 -0.000000065 4 8 0.000001471 0.000000570 0.000000151 5 1 0.000001632 0.000000620 0.000000151 6 7 0.000000342 0.000001827 0.000000160 7 7 0.000001291 0.000001230 0.000000165 8 7 0.000000552 0.000001752 0.000000201 9 7 0.000000084 0.000000003 0.000000013 10 7 -0.000001600 -0.000001402 -0.000000169 11 6 0.000001170 0.000001402 0.000000177 12 6 -0.000000105 0.000002111 -0.000000003 13 6 0.000000378 0.000001796 0.000000160 14 6 0.000000597 0.000000913 0.000000153 15 6 -0.000000412 0.000000024 -0.000000061 16 6 0.000000170 -0.000000859 -0.000000023 17 6 -0.000000356 -0.000001545 -0.000000100 18 6 -0.000001565 -0.000001430 -0.000000189 19 6 -0.000001808 -0.000000295 -0.000000200 20 6 -0.000001176 -0.000000012 0.000000026 21 6 0.000000081 0.000000624 -0.000000016 22 6 0.000000465 0.000000133 0.000000037 23 6 0.000001330 -0.000000726 0.000000034 24 6 0.000000535 -0.000000406 0.000000005 25 6 0.000000024 -0.000000666 -0.000000023 26 6 0.000000539 -0.000000993 -0.000000002 27 6 0.000000121 -0.000001169 -0.000000048 28 6 -0.000000792 -0.000001026 -0.000000126 29 6 -0.000001312 -0.000000710 -0.000000131 30 6 -0.000000906 -0.000000488 -0.000000073 31 6 -0.000001266 -0.000001271 -0.000000264 32 1 0.000001654 0.000001061 0.000000226 33 1 -0.000000686 0.000002434 0.000000119 34 1 0.000000868 -0.000000979 0.000000002 35 1 -0.000001910 -0.000001975 -0.000000304 36 1 -0.000000530 0.000001083 0.000000020 37 1 0.000001916 -0.000001035 0.000000096 38 1 0.000001317 -0.000001044 0.000000031 39 1 0.000000550 -0.000001404 -0.000000057 40 1 -0.000002063 -0.000000642 -0.000000191 41 1 -0.000001298 -0.000000280 -0.000000111 42 1 -0.000000307 0.000002089 0.000000106 43 1 0.000000915 0.000002298 0.000000220 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002456 RMS 0.000000964 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 0.000000059 Search for a local minimum. Step number 61 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 61 DE= -2.55D-11 DEPred=-2.88D-11 R= 8.83D-01 Trust test= 8.83D-01 RLast= 6.14D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 ITU= 0 -1 0 0 -1 0 -1 -1 -1 -1 0 -1 -1 0 -1 -1 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 -1 1 ITU= 0 Eigenvalues --- 0.00184 0.00218 0.00343 0.00971 0.01157 Eigenvalues --- 0.01231 0.01540 0.01594 0.01650 0.01812 Eigenvalues --- 0.01859 0.01919 0.01971 0.02046 0.02101 Eigenvalues --- 0.02121 0.02151 0.02159 0.02165 0.02196 Eigenvalues --- 0.02212 0.02221 0.02249 0.02251 0.02386 Eigenvalues --- 0.02459 0.02514 0.02533 0.02594 0.02745 Eigenvalues --- 0.03176 0.03408 0.04935 0.05329 0.05348 Eigenvalues --- 0.05759 0.05885 0.06543 0.06909 0.07191 Eigenvalues --- 0.07916 0.08271 0.09222 0.10122 0.12092 Eigenvalues --- 0.13006 0.15133 0.15844 0.15863 0.15957 Eigenvalues --- 0.15982 0.16001 0.16008 0.16017 0.16110 Eigenvalues --- 0.16571 0.17744 0.18948 0.20339 0.20789 Eigenvalues --- 0.21996 0.22523 0.22807 0.22958 0.23801 Eigenvalues --- 0.23978 0.24208 0.24632 0.24674 0.24995 Eigenvalues --- 0.25020 0.25283 0.25482 0.25990 0.28164 Eigenvalues --- 0.29021 0.29988 0.30485 0.30966 0.32400 Eigenvalues --- 0.33197 0.33920 0.34366 0.34817 0.34986 Eigenvalues --- 0.35138 0.35158 0.35273 0.35370 0.35402 Eigenvalues --- 0.35429 0.35461 0.35620 0.35710 0.35776 Eigenvalues --- 0.35987 0.36115 0.36664 0.40345 0.41883 Eigenvalues --- 0.42146 0.42548 0.43952 0.45821 0.46545 Eigenvalues --- 0.46632 0.47827 0.48176 0.49042 0.50253 Eigenvalues --- 0.50679 0.51260 0.51710 0.52324 0.53566 Eigenvalues --- 0.54757 0.56432 0.56882 0.58218 0.60806 Eigenvalues --- 0.64479 0.68328 1.28341 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 61 60 59 58 57 56 55 54 53 52 RFO step: Lambda=-8.91623090D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.57048 0.42952 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000778 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29304 0.00000 0.00000 -0.00000 -0.00000 3.29304 R2 3.24018 0.00000 -0.00000 -0.00000 -0.00000 3.24018 R3 2.53678 0.00000 -0.00000 0.00000 0.00000 2.53678 R4 2.55221 0.00000 0.00000 0.00000 0.00000 2.55221 R5 1.84800 0.00000 0.00000 0.00000 0.00000 1.84800 R6 2.60080 -0.00000 -0.00000 -0.00000 -0.00000 2.60080 R7 2.55997 -0.00000 0.00000 -0.00000 0.00000 2.55997 R8 2.49910 -0.00000 -0.00000 0.00000 -0.00000 2.49910 R9 2.55995 0.00000 0.00000 -0.00000 0.00000 2.55995 R10 2.49648 -0.00000 -0.00000 0.00000 -0.00000 2.49648 R11 2.53354 0.00000 0.00000 0.00000 0.00000 2.53354 R12 2.74557 -0.00000 -0.00000 -0.00000 -0.00000 2.74557 R13 2.45942 -0.00000 0.00000 0.00000 0.00000 2.45942 R14 2.60205 -0.00000 -0.00000 -0.00000 -0.00000 2.60205 R15 2.19169 0.00000 0.00000 -0.00000 -0.00000 2.19169 R16 2.04129 -0.00000 -0.00000 -0.00000 -0.00000 2.04129 R17 2.04008 0.00000 -0.00000 0.00000 -0.00000 2.04008 R18 2.86815 -0.00000 0.00000 0.00000 0.00000 2.86815 R19 2.05300 -0.00000 -0.00000 -0.00000 -0.00000 2.05300 R20 2.06547 -0.00000 -0.00000 -0.00000 -0.00000 2.06547 R21 2.96815 -0.00000 0.00000 0.00000 0.00000 2.96816 R22 2.77704 -0.00000 -0.00000 -0.00000 -0.00000 2.77703 R23 2.79643 -0.00000 -0.00000 -0.00000 -0.00000 2.79643 R24 2.77796 -0.00000 -0.00000 -0.00000 -0.00000 2.77796 R25 2.99340 0.00000 0.00000 0.00000 0.00000 2.99340 R26 2.54433 -0.00000 0.00000 0.00000 0.00000 2.54433 R27 2.04475 -0.00000 -0.00000 -0.00000 -0.00000 2.04475 R28 2.73856 -0.00000 -0.00000 -0.00000 -0.00000 2.73856 R29 2.55135 0.00000 0.00000 0.00000 0.00000 2.55135 R30 2.05689 -0.00000 0.00000 0.00000 0.00000 2.05689 R31 2.52421 0.00000 0.00000 0.00000 0.00000 2.52421 R32 2.79142 -0.00000 -0.00000 0.00000 -0.00000 2.79142 R33 2.05062 -0.00000 0.00000 -0.00000 -0.00000 2.05062 R34 2.58393 0.00000 0.00000 0.00000 0.00000 2.58393 R35 2.04105 0.00000 -0.00000 -0.00000 -0.00000 2.04105 R36 2.78904 0.00000 0.00000 -0.00000 0.00000 2.78904 R37 2.64643 0.00000 0.00000 -0.00000 0.00000 2.64643 R38 2.64541 0.00000 0.00000 -0.00000 0.00000 2.64541 R39 2.61821 -0.00000 -0.00000 0.00000 0.00000 2.61821 R40 2.04914 -0.00000 -0.00000 -0.00000 -0.00000 2.04914 R41 2.64493 -0.00000 -0.00000 0.00000 0.00000 2.64493 R42 2.04840 -0.00000 -0.00000 0.00000 -0.00000 2.04840 R43 2.64376 -0.00000 -0.00000 0.00000 0.00000 2.64376 R44 2.71260 -0.00000 -0.00000 0.00000 0.00000 2.71260 R45 2.61927 -0.00000 -0.00000 -0.00000 -0.00000 2.61927 R46 2.04860 -0.00000 -0.00000 0.00000 -0.00000 2.04860 R47 2.04722 -0.00000 0.00000 -0.00000 -0.00000 2.04722 A1 1.55382 -0.00000 0.00000 -0.00000 0.00000 1.55382 A2 1.86579 0.00000 0.00000 0.00000 0.00000 1.86579 A3 1.79398 -0.00000 0.00000 -0.00000 0.00000 1.79398 A4 1.79334 -0.00000 -0.00000 -0.00000 -0.00000 1.79334 A5 1.90975 -0.00000 -0.00000 -0.00000 -0.00000 1.90975 A6 2.09552 -0.00000 -0.00000 -0.00000 -0.00000 2.09552 A7 2.27767 0.00000 0.00000 0.00000 0.00000 2.27767 A8 1.94989 0.00000 0.00000 -0.00000 -0.00000 1.94989 A9 2.00092 0.00000 0.00000 0.00000 0.00000 2.00092 A10 2.15845 0.00000 -0.00000 0.00000 0.00000 2.15845 A11 2.12382 -0.00000 -0.00000 -0.00000 -0.00000 2.12382 A12 1.92676 0.00000 -0.00000 0.00000 0.00000 1.92676 A13 2.21229 0.00000 0.00000 0.00000 0.00000 2.21229 A14 2.14413 -0.00000 -0.00000 -0.00000 -0.00000 2.14413 A15 1.92572 0.00000 -0.00000 -0.00000 -0.00000 1.92572 A16 1.88882 0.00000 0.00000 0.00000 0.00000 1.88882 A17 1.90501 -0.00000 -0.00000 0.00000 -0.00000 1.90501 A18 1.96050 -0.00000 -0.00000 0.00000 0.00000 1.96050 A19 1.87661 0.00000 0.00000 -0.00000 0.00000 1.87661 A20 1.90664 0.00000 0.00000 0.00000 0.00000 1.90664 A21 1.97503 0.00000 0.00000 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3.08812 0.00000 -0.00000 -0.00000 -0.00001 3.08812 D55 -2.51433 -0.00000 -0.00000 -0.00000 -0.00001 -2.51433 D56 0.51490 -0.00000 -0.00000 -0.00000 -0.00000 0.51490 D57 1.21945 -0.00000 -0.00000 -0.00000 -0.00001 1.21945 D58 -2.03451 -0.00000 -0.00000 -0.00000 -0.00001 -2.03451 D59 -0.22433 -0.00000 -0.00000 -0.00000 -0.00000 -0.22433 D60 -2.56577 -0.00000 -0.00000 -0.00000 -0.00000 -2.56577 D61 2.28271 -0.00000 -0.00000 0.00000 -0.00000 2.28271 D62 -0.05874 -0.00000 -0.00000 0.00000 0.00000 -0.05874 D63 3.13203 -0.00000 -0.00000 -0.00000 -0.00000 3.13203 D64 -0.20393 -0.00000 -0.00000 -0.00000 -0.00000 -0.20394 D65 -0.02665 -0.00000 0.00000 -0.00000 0.00000 -0.02665 D66 2.92057 0.00000 0.00000 -0.00000 -0.00000 2.92057 D67 -2.83768 0.00000 -0.00000 -0.00000 -0.00000 -2.83769 D68 0.48450 -0.00000 -0.00000 -0.00000 -0.00000 0.48449 D69 0.49456 -0.00000 -0.00000 -0.00000 -0.00000 0.49456 D70 -2.46644 -0.00000 -0.00000 -0.00000 -0.00000 -2.46645 D71 -0.25982 0.00000 0.00000 0.00000 0.00000 -0.25981 D72 2.68904 0.00000 0.00000 0.00000 0.00000 2.68904 D73 2.77082 -0.00000 0.00000 0.00000 0.00000 2.77082 D74 -0.25483 -0.00000 0.00000 0.00000 0.00000 -0.25482 D75 -0.06908 -0.00000 -0.00001 0.00000 -0.00000 -0.06909 D76 3.05658 -0.00000 -0.00001 0.00000 -0.00000 3.05657 D77 1.26329 -0.00000 -0.00000 0.00000 -0.00000 1.26329 D78 -1.89423 -0.00000 -0.00000 0.00000 -0.00000 -1.89424 D79 -2.68461 -0.00000 -0.00001 0.00000 -0.00000 -2.68461 D80 0.44105 -0.00000 -0.00001 0.00000 -0.00000 0.44105 D81 0.00825 0.00000 0.00000 0.00000 0.00000 0.00825 D82 3.13969 0.00000 0.00000 0.00000 0.00000 3.13969 D83 -3.12139 -0.00000 -0.00000 0.00000 -0.00000 -3.12139 D84 0.01005 0.00000 0.00000 0.00000 0.00000 0.01005 D85 -2.95307 -0.00000 -0.00000 0.00000 0.00000 -2.95307 D86 0.18898 -0.00000 -0.00000 0.00000 0.00000 0.18899 D87 0.19910 -0.00000 -0.00000 0.00000 0.00000 0.19910 D88 -2.94203 -0.00000 -0.00000 0.00000 0.00000 -2.94203 D89 -3.13228 -0.00000 -0.00000 -0.00000 -0.00000 -3.13228 D90 0.02182 -0.00000 -0.00000 0.00000 -0.00000 0.02182 D91 0.00885 -0.00000 -0.00000 0.00000 -0.00000 0.00885 D92 -3.12023 -0.00000 -0.00000 0.00000 0.00000 -3.12023 D93 3.13425 0.00000 0.00000 -0.00000 0.00000 3.13425 D94 -0.00632 0.00000 0.00000 0.00000 0.00000 -0.00632 D95 -0.00689 0.00000 0.00000 -0.00000 0.00000 -0.00689 D96 3.13573 -0.00000 0.00000 -0.00000 -0.00000 3.13573 D97 -0.00478 -0.00000 0.00000 -0.00000 0.00000 -0.00478 D98 -3.14010 -0.00000 0.00000 0.00000 0.00000 -3.14010 D99 3.12450 -0.00000 -0.00000 -0.00000 -0.00000 3.12450 D100 -0.01082 -0.00000 0.00000 -0.00000 -0.00000 -0.01082 D101 -0.00135 0.00000 0.00000 -0.00000 0.00000 -0.00135 D102 -3.13954 0.00000 0.00000 0.00000 0.00000 -3.13954 D103 3.13399 0.00000 0.00000 -0.00000 -0.00000 3.13399 D104 -0.00420 0.00000 0.00000 -0.00000 0.00000 -0.00420 D105 0.00328 0.00000 -0.00000 0.00000 -0.00000 0.00328 D106 -3.14003 0.00000 0.00000 0.00000 0.00000 -3.14003 D107 3.14146 -0.00000 -0.00000 -0.00000 -0.00000 3.14146 D108 -0.00185 0.00000 -0.00000 -0.00000 -0.00000 -0.00185 D109 0.00090 -0.00000 -0.00000 0.00000 0.00000 0.00090 D110 3.14146 0.00000 0.00000 0.00000 0.00000 3.14146 D111 -3.13897 -0.00000 -0.00000 0.00000 -0.00000 -3.13897 D112 0.00159 0.00000 -0.00000 0.00000 0.00000 0.00159 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=-9.448233D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.698691 5.255588 7.297051 2 9 0 -1.098342 8.020929 3.889311 3 9 0 3.916428 9.708265 4.006351 4 8 0 3.114777 5.639108 4.848432 5 1 0 3.293401 5.419489 3.912385 6 7 0 5.245532 7.458531 0.932331 7 7 0 4.379133 6.034002 2.446589 8 7 0 4.970308 7.082070 3.068836 9 7 0 2.057564 7.509873 8.469821 10 7 0 -0.507795 9.397717 15.390435 11 6 0 4.568083 6.309412 1.168426 12 6 0 5.475817 7.918178 2.150777 13 6 0 4.955350 7.170334 4.518970 14 6 0 3.553397 6.928317 5.047690 15 6 0 2.441500 8.032685 4.942352 16 6 0 1.081367 7.560716 4.600135 17 6 0 0.136017 8.437722 4.212880 18 6 0 0.376415 9.857436 4.376432 19 6 0 1.665000 10.258653 4.339137 20 6 0 2.680491 9.398550 4.454207 21 6 0 3.101112 7.551011 6.299588 22 6 0 2.320495 6.882244 7.360422 23 6 0 1.044263 5.475791 8.866507 24 6 0 1.333897 6.725473 9.339878 25 6 0 0.939469 7.282813 10.648339 26 6 0 0.403436 6.470784 11.655552 27 6 0 0.027362 7.009762 12.875257 28 6 0 0.189705 8.380496 13.107014 29 6 0 0.730785 9.201261 12.111613 30 6 0 1.101318 8.651360 10.894458 31 6 0 -0.196040 8.943299 14.369930 32 1 0 4.204350 5.657446 0.387736 33 1 0 5.989662 8.831455 2.410289 34 1 0 0.851254 6.506438 4.679784 35 1 0 -0.454186 10.488504 4.687227 36 1 0 3.741265 8.326356 6.707731 37 1 0 0.481689 4.685448 9.341304 38 1 0 0.286255 5.404464 11.497261 39 1 0 -0.385467 6.374014 13.650097 40 1 0 0.857117 10.262480 12.293467 41 1 0 1.520881 9.280587 10.118785 42 1 0 5.341406 8.145010 4.803977 43 1 0 5.601836 6.391924 4.932233 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.204152 0.000000 3 F 5.964344 5.292326 0.000000 4 O 2.854492 4.933898 4.231995 0.000000 5 H 3.745120 5.104452 4.334812 0.977917 0.000000 6 N 7.612010 7.021734 4.034529 4.815211 4.104781 7 N 5.596220 6.002670 4.018353 2.742879 1.924837 8 N 5.649541 6.195414 2.981024 2.948236 2.507542 9 N 2.566316 5.585874 5.311391 4.210929 5.164031 10 N 9.355676 11.598282 12.217510 11.763673 12.728747 11 C 6.848649 6.514666 4.475564 4.012960 3.153742 12 C 6.916661 6.800928 3.013181 4.248060 3.756281 13 C 4.689330 6.145500 2.789845 2.416797 2.489072 14 C 3.361188 4.916739 2.990701 1.376282 1.906063 15 C 3.715998 3.693171 2.420554 2.488239 2.935193 16 C 3.601119 2.338417 3.605845 2.808734 3.154512 17 C 4.698940 1.342407 3.993549 4.136324 4.378253 18 C 5.608515 2.405193 3.562429 5.051307 5.330996 19 C 5.812147 3.584106 2.341495 4.868412 5.123604 20 C 5.119554 4.061591 1.350570 3.804921 4.062284 21 C 2.868917 4.864738 3.252295 2.400295 3.206103 22 C 1.742603 5.003365 4.667247 2.913137 3.869774 23 C 1.714631 5.986733 7.055798 4.523122 5.441058 24 C 2.542986 6.107592 6.634231 4.952253 5.916327 25 C 3.989636 7.098024 7.672099 6.408795 7.374690 26 C 4.706477 8.060570 9.018463 7.374276 8.331492 27 C 6.081682 9.112458 10.053072 8.708659 9.671042 28 C 6.767404 9.314204 9.923381 9.180165 10.146018 29 C 6.299618 8.505595 8.723568 8.433632 9.385954 30 C 4.982917 7.369398 7.515844 7.048554 7.999972 31 C 8.198466 10.559749 11.175927 10.608399 11.573836 32 H 7.360601 6.779795 5.439339 4.591875 3.648233 33 H 7.421569 7.285894 2.759440 4.939694 4.600828 34 H 3.022063 2.592190 4.483358 2.429865 2.781087 35 H 6.231330 2.672177 4.491618 6.023299 6.351354 36 H 3.734839 5.608794 3.039377 3.327278 4.057637 37 H 2.446451 6.583780 8.092456 5.294197 6.157735 38 H 4.433837 8.163572 9.370945 7.229283 8.159259 39 H 6.779069 9.924387 11.073634 9.500584 10.453143 40 H 7.123299 8.915055 8.851148 9.049925 9.981611 41 H 4.918783 6.874113 6.579013 6.601326 7.521257 42 H 5.275752 6.505564 2.260650 3.352521 3.523879 43 H 4.702995 6.973788 3.833533 2.599849 2.704550 6 7 8 9 10 6 N 0.000000 7 N 2.252311 0.000000 8 N 2.186807 1.354668 0.000000 9 N 8.184102 6.621722 6.151238 0.000000 10 N 15.681134 14.238672 13.681872 7.618393 0.000000 11 C 1.354677 1.321081 2.090537 7.813717 15.413231 12 C 1.322467 2.200077 1.340690 7.195935 14.604149 13 C 3.609881 2.432702 1.452894 4.911383 12.369153 14 C 4.481141 2.871822 2.438676 3.779776 11.382600 15 C 4.926714 3.738714 3.287643 3.586611 10.941851 16 C 5.550090 4.224201 4.206881 3.991243 11.060316 17 C 6.150443 5.186683 5.149466 4.761806 11.237163 18 C 6.428443 5.862140 5.524158 5.009306 11.058997 19 C 5.680425 5.366184 4.757038 4.977193 11.295726 20 C 4.769352 4.270374 3.539576 4.481105 11.391499 21 C 5.780531 4.333619 3.761855 2.408443 9.953795 22 C 7.085781 5.394743 5.047687 1.301468 8.877383 23 C 9.194186 7.255915 7.183797 2.306865 7.768656 24 C 9.301887 7.567630 7.257865 1.376944 6.866000 25 C 10.628916 8.981064 8.587015 2.459194 5.390256 26 C 11.807159 10.040017 9.744828 3.736941 4.831834 27 C 13.040865 11.342272 10.981978 4.876443 3.509251 28 C 13.214927 11.691962 11.193975 5.074489 2.595237 29 C 12.181806 10.805307 10.209620 4.228922 3.510463 30 C 10.855474 9.431920 8.869730 2.845393 4.833229 31 C 14.573411 13.098178 12.564635 6.476475 1.159791 32 H 2.150476 2.100290 3.131221 8.565061 16.164000 33 H 2.150119 3.228136 2.129111 7.343426 14.526589 34 H 5.853167 4.201938 4.460170 4.102005 11.176965 35 H 7.467715 6.944351 6.606673 5.430392 10.758780 36 H 6.030853 4.880481 4.037370 2.570302 9.725825 37 H 10.054601 8.034037 8.076840 3.349663 7.731529 38 H 11.850374 9.953021 9.787393 4.090926 5.633239 39 H 13.950838 12.179310 11.880603 5.838992 3.490920 40 H 12.497828 11.280320 10.589011 4.861911 3.493138 41 H 10.078882 8.807526 8.150694 2.478415 5.649738 42 H 3.933203 3.307507 2.068397 4.962402 12.159586 43 H 4.154974 2.793122 2.085035 5.130907 12.479438 11 12 13 14 15 11 C 0.000000 12 C 2.092158 0.000000 13 C 3.480992 2.537418 0.000000 14 C 4.057255 3.614917 1.517758 0.000000 15 C 4.662031 4.124691 2.691160 1.570681 0.000000 16 C 5.049711 5.043642 3.894450 2.590593 1.479807 17 C 5.782872 5.747665 4.992588 3.828015 2.451823 18 C 6.360020 5.892212 5.311072 4.373047 2.813283 19 C 5.837620 4.978862 4.516244 3.893486 2.433466 20 C 4.888980 3.912944 3.184984 2.686306 1.470031 21 C 5.479269 4.794441 2.598791 1.469543 1.584042 22 C 6.612155 6.178156 3.885783 2.621240 2.680526 23 C 8.507213 8.408623 6.088445 4.794679 4.887634 24 C 8.798050 8.382196 6.045989 4.836342 4.719515 25 C 10.197210 9.653533 7.328651 6.190764 5.947831 26 C 11.284952 10.870361 8.493533 7.334537 7.187510 27 C 12.576109 12.063389 9.702494 8.585474 8.354964 28 C 12.883689 12.173571 9.895977 8.853019 8.476630 29 C 11.951610 11.107649 8.922996 7.939296 7.462602 30 C 10.587675 9.804374 7.595647 6.570103 6.132407 31 C 14.279844 13.510312 11.257071 10.248053 9.831840 32 H 1.080203 3.136216 4.463174 4.873810 5.430830 33 H 3.150208 1.079563 2.876744 4.063644 4.431571 34 H 5.116959 5.456690 4.160557 2.759514 2.219742 35 H 7.420913 6.942988 6.348358 5.372671 3.805409 36 H 5.952780 4.892965 2.757003 2.178427 2.211831 37 H 9.280722 9.332499 7.031587 5.735937 5.864779 38 H 11.217746 10.982126 8.579937 7.388729 7.383730 39 H 13.428847 12.998978 10.608296 9.477515 9.304179 40 H 12.375966 11.388691 9.316635 8.419492 7.843542 41 H 9.910714 8.999268 6.899760 5.948134 5.403727 42 H 4.145440 2.666268 1.086398 2.176399 2.905378 43 H 3.904061 3.175189 1.093001 2.120648 3.560887 16 17 18 19 20 16 C 0.000000 17 C 1.346399 0.000000 18 C 2.412866 1.449183 0.000000 19 C 2.772655 2.381076 1.350117 0.000000 20 C 2.440518 2.730526 2.350615 1.335755 0.000000 21 C 2.639623 3.732612 4.054886 3.638284 2.644949 22 C 3.100798 4.135030 4.640626 4.577988 3.861021 23 C 4.748707 5.590545 6.309168 6.614995 6.126473 24 C 4.819395 5.536499 5.946576 6.131917 5.729611 25 C 6.056248 6.587449 6.803126 7.013419 6.773092 26 C 7.171224 7.702839 8.028433 8.334832 8.100381 27 C 8.360151 8.779958 8.970012 9.279143 9.146556 28 C 8.592676 8.894480 8.856594 9.087333 9.061540 29 C 7.696532 7.957809 7.771047 7.899507 7.904186 30 C 6.388146 6.754327 6.668190 6.772987 6.672999 31 C 9.949483 10.175045 10.051535 10.286420 10.334567 32 H 5.578509 6.238027 6.942816 6.575179 5.731857 33 H 5.522822 6.137549 6.035470 4.945710 3.930624 34 H 1.082034 2.111733 3.398041 3.854522 3.429476 35 H 3.307181 2.186104 1.088457 2.159849 3.326935 36 H 3.478969 4.385715 4.370512 3.695252 2.711681 37 H 5.577227 6.363944 7.170112 7.581723 7.136651 38 H 7.269937 7.892113 8.399006 8.758016 8.443324 39 H 9.244548 9.674291 9.935570 10.295086 10.154423 40 H 8.157032 8.315384 7.941950 7.995251 8.094755 41 H 5.797123 6.124377 5.883636 5.863592 5.783257 42 H 4.304752 5.247013 5.269377 4.266090 2.962123 43 H 4.680919 5.880300 6.294737 5.549958 4.219308 21 22 23 24 25 21 C 0.000000 22 C 1.477153 0.000000 23 C 3.889246 2.423874 0.000000 24 C 3.612191 2.217250 1.367359 0.000000 25 C 4.863771 3.588605 2.539928 1.475897 0.000000 26 C 6.093497 4.721500 3.029760 2.508580 1.400429 27 C 7.278758 5.973954 4.411035 3.779783 2.421912 28 C 7.450193 6.309385 5.210516 4.270783 2.795019 29 C 6.490101 5.520764 4.950566 3.765075 2.421810 30 C 5.130572 4.135889 3.768299 2.485931 1.399889 31 C 8.828369 7.727490 6.621905 5.706215 4.230465 32 H 6.304975 7.325803 9.050343 9.461555 10.889501 33 H 5.010978 6.462664 8.797738 8.609907 9.786123 34 H 2.962560 3.079890 4.316033 4.690138 6.019484 35 H 4.885563 5.277305 6.696195 6.245383 6.910397 36 H 1.085143 2.128392 4.478822 3.909788 4.946456 37 H 4.932025 3.482960 1.080076 2.210874 2.943503 38 H 6.288633 4.841013 2.738710 2.738051 2.162303 39 H 8.220191 6.865896 5.072835 4.653786 3.404691 40 H 6.950839 6.156493 5.889946 4.632648 3.404650 41 H 4.480495 3.741658 4.033837 2.677736 2.146991 42 H 2.758370 4.154022 6.488014 6.216882 7.367293 43 H 3.076810 4.111413 6.090097 6.144420 7.430022 26 27 28 29 30 26 C 0.000000 27 C 1.385499 0.000000 28 C 2.408199 1.399635 0.000000 29 C 2.787589 2.425000 1.399016 0.000000 30 C 2.412719 2.787793 2.408279 1.386057 0.000000 31 C 3.720289 2.454083 1.435446 2.454699 3.721193 32 H 11.919402 13.236849 13.612949 12.730812 11.357091 33 H 11.056834 12.181262 12.176320 11.041206 9.793337 34 H 6.990219 8.252146 8.658403 7.906242 6.579164 35 H 8.089200 8.909398 8.703511 7.627756 6.657658 36 H 6.250214 7.318802 7.318970 6.247430 4.960204 37 H 2.923918 4.254136 5.283863 5.303700 4.304031 38 H 1.084356 2.131403 3.384877 3.871784 3.401476 39 H 2.147077 1.083965 2.156788 3.406799 3.871741 40 H 3.871656 3.406927 2.156191 1.084074 2.147689 41 H 3.391951 3.871096 3.392890 2.145206 1.083341 42 H 8.609917 9.730027 9.774247 8.704886 7.438326 43 H 8.498977 9.723586 10.003630 9.119376 7.804347 31 32 33 34 35 31 C 0.000000 32 H 15.022051 0.000000 33 H 13.465082 4.165620 0.000000 34 H 10.046594 5.512324 6.079436 0.000000 35 H 9.808621 7.970364 7.032314 4.190594 0.000000 36 H 8.636682 6.876036 4.876312 3.972006 5.134115 37 H 6.623874 9.745222 9.775791 5.018202 7.497450 38 H 4.583470 11.782912 11.262601 6.929038 8.530668 39 H 2.674934 14.052405 13.153500 9.056132 9.862393 40 H 2.676020 13.196845 11.228003 8.489761 7.721754 41 H 4.597153 10.724807 8.921470 6.142234 5.904387 42 H 11.081879 5.194617 2.573165 4.781403 6.252558 43 H 11.366399 4.810912 3.530144 4.758663 7.315558 36 37 38 39 40 36 H 0.000000 37 H 5.551283 0.000000 38 H 6.588941 2.281081 0.000000 39 H 8.308910 4.708387 2.454778 0.000000 40 H 6.577790 6.321353 4.955820 4.301701 0.000000 41 H 4.180425 4.774904 4.295211 4.955047 2.476678 42 H 2.493516 7.494849 8.824127 10.685848 8.982482 43 H 3.218097 6.969065 8.504710 10.575881 9.575036 41 42 43 41 H 0.000000 42 H 6.643278 0.000000 43 H 7.204089 1.776959 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3249932 0.0642615 0.0618947 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.0094825183 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2862.9753614151 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ 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-94797.chk" B after Tr= -0.000007 0.000005 -0.000004 Rot= 1.000000 -0.000000 0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36561243. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1314. Iteration 1 A*A^-1 deviation from orthogonality is 2.41D-15 for 3159 2976. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1314. Iteration 1 A^-1*A deviation from orthogonality is 2.26D-15 for 2500 1753. Error on total polarization charges = 0.00838 SCF Done: E(RwB97XD) = -1754.31092692 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 0.000001599 -0.000000298 0.000000110 2 9 -0.000000136 -0.000002428 -0.000000145 3 9 -0.000001377 0.000001037 -0.000000081 4 8 0.000001459 0.000000498 0.000000151 5 1 0.000001627 0.000000644 0.000000177 6 7 0.000000427 0.000001790 0.000000159 7 7 0.000001149 0.000001356 0.000000195 8 7 0.000000528 0.000001734 0.000000117 9 7 0.000000023 0.000000033 0.000000039 10 7 -0.000001644 -0.000001370 -0.000000144 11 6 0.000001152 0.000001386 0.000000166 12 6 -0.000000002 0.000002053 0.000000099 13 6 0.000000374 0.000001813 0.000000144 14 6 0.000000556 0.000000951 0.000000080 15 6 -0.000000167 0.000000000 0.000000039 16 6 0.000000080 -0.000000868 -0.000000096 17 6 -0.000000535 -0.000001629 -0.000000158 18 6 -0.000001421 -0.000001243 -0.000000193 19 6 -0.000001821 -0.000000636 -0.000000138 20 6 -0.000001127 0.000000357 -0.000000092 21 6 0.000000017 0.000000651 0.000000042 22 6 0.000000481 0.000000108 0.000000020 23 6 0.000001373 -0.000000678 0.000000064 24 6 0.000000505 -0.000000478 0.000000001 25 6 0.000000058 -0.000000655 -0.000000044 26 6 0.000000555 -0.000000983 0.000000024 27 6 0.000000138 -0.000001052 -0.000000028 28 6 -0.000000838 -0.000001001 -0.000000041 29 6 -0.000001373 -0.000000775 -0.000000049 30 6 -0.000000910 -0.000000489 -0.000000080 31 6 -0.000001183 -0.000001369 -0.000000441 32 1 0.000001614 0.000001072 0.000000198 33 1 -0.000000649 0.000002399 0.000000093 34 1 0.000000854 -0.000001061 -0.000000012 35 1 -0.000001927 -0.000001971 -0.000000227 36 1 -0.000000511 0.000001097 0.000000030 37 1 0.000001926 -0.000001030 0.000000085 38 1 0.000001323 -0.000001062 0.000000025 39 1 0.000000557 -0.000001403 -0.000000073 40 1 -0.000002079 -0.000000643 -0.000000208 41 1 -0.000001298 -0.000000278 -0.000000122 42 1 -0.000000292 0.000002116 0.000000106 43 1 0.000000914 0.000002302 0.000000207 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002428 RMS 0.000000963 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000227 RMS 0.000000045 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 62 DE= 4.91D-11 DEPred=-9.45D-12 R=-5.20D+00 Trust test=-5.20D+00 RLast= 3.69D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 ITU= -1 0 -1 0 0 -1 0 -1 -1 -1 -1 0 -1 -1 0 -1 -1 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 -1 ITU= 1 0 Eigenvalues --- 0.00188 0.00266 0.00315 0.00964 0.01151 Eigenvalues --- 0.01205 0.01538 0.01589 0.01661 0.01814 Eigenvalues --- 0.01859 0.01931 0.01969 0.02048 0.02101 Eigenvalues --- 0.02119 0.02148 0.02157 0.02164 0.02196 Eigenvalues --- 0.02212 0.02221 0.02244 0.02254 0.02382 Eigenvalues --- 0.02457 0.02519 0.02544 0.02597 0.02808 Eigenvalues --- 0.03121 0.03414 0.04912 0.05301 0.05385 Eigenvalues --- 0.05762 0.05849 0.06536 0.06770 0.07202 Eigenvalues --- 0.07910 0.08264 0.09231 0.10022 0.12060 Eigenvalues --- 0.13090 0.15160 0.15849 0.15899 0.15957 Eigenvalues --- 0.15982 0.16001 0.16008 0.16021 0.16113 Eigenvalues --- 0.16555 0.17702 0.18962 0.20376 0.20784 Eigenvalues --- 0.22014 0.22509 0.22835 0.22943 0.23819 Eigenvalues --- 0.23979 0.24218 0.24631 0.24664 0.24999 Eigenvalues --- 0.25020 0.25269 0.25628 0.25990 0.28132 Eigenvalues --- 0.29090 0.30063 0.30425 0.31016 0.32431 Eigenvalues --- 0.33249 0.34007 0.34388 0.34795 0.34992 Eigenvalues --- 0.35147 0.35163 0.35273 0.35379 0.35408 Eigenvalues --- 0.35439 0.35470 0.35623 0.35719 0.35779 Eigenvalues --- 0.35988 0.36121 0.36775 0.40401 0.41838 Eigenvalues --- 0.42154 0.42549 0.44120 0.45819 0.46541 Eigenvalues --- 0.46640 0.47831 0.48202 0.49015 0.50261 Eigenvalues --- 0.50810 0.51259 0.51728 0.52311 0.53542 Eigenvalues --- 0.54788 0.56443 0.56912 0.58206 0.60816 Eigenvalues --- 0.64462 0.68395 1.28441 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 62 61 60 59 58 57 56 55 54 53 RFO step: Lambda=-3.74056175D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.88389713D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002410 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29304 0.00000 0.00000 -0.00000 -0.00000 3.29304 R2 3.24018 0.00000 0.00000 0.00000 0.00000 3.24018 R3 2.53678 -0.00000 0.00000 -0.00000 -0.00000 2.53678 R4 2.55221 -0.00000 0.00000 -0.00000 -0.00000 2.55220 R5 1.84800 -0.00000 0.00000 0.00000 0.00000 1.84800 R6 2.60080 0.00000 0.00000 0.00000 0.00000 2.60080 R7 2.55997 -0.00000 0.00000 -0.00000 -0.00000 2.55997 R8 2.49910 -0.00000 0.00000 0.00000 0.00000 2.49910 R9 2.55995 -0.00000 0.00000 -0.00000 -0.00000 2.55995 R10 2.49648 0.00000 0.00000 0.00000 0.00000 2.49648 R11 2.53354 0.00000 0.00000 -0.00000 -0.00000 2.53354 R12 2.74557 0.00000 0.00000 0.00000 0.00000 2.74557 R13 2.45942 0.00000 0.00000 0.00000 0.00000 2.45942 R14 2.60205 0.00000 0.00000 -0.00000 -0.00000 2.60205 R15 2.19169 0.00000 0.00000 0.00000 0.00000 2.19169 R16 2.04129 -0.00000 0.00000 0.00000 0.00000 2.04129 R17 2.04008 -0.00000 0.00000 0.00000 0.00000 2.04008 R18 2.86815 0.00000 0.00000 -0.00000 -0.00000 2.86815 R19 2.05300 0.00000 0.00000 0.00000 0.00000 2.05300 R20 2.06547 -0.00000 0.00000 0.00000 0.00000 2.06547 R21 2.96816 0.00000 0.00000 -0.00001 -0.00001 2.96815 R22 2.77703 -0.00000 0.00000 0.00000 0.00000 2.77704 R23 2.79643 0.00000 0.00000 0.00000 0.00000 2.79643 R24 2.77796 0.00000 0.00000 0.00000 0.00000 2.77796 R25 2.99340 -0.00000 0.00000 -0.00000 -0.00000 2.99340 R26 2.54433 -0.00000 0.00000 -0.00000 -0.00000 2.54432 R27 2.04475 0.00000 0.00000 0.00000 0.00000 2.04475 R28 2.73856 0.00000 0.00000 0.00000 0.00000 2.73856 R29 2.55135 -0.00000 0.00000 -0.00000 -0.00000 2.55135 R30 2.05689 -0.00000 0.00000 -0.00000 -0.00000 2.05689 R31 2.52421 -0.00000 0.00000 -0.00000 -0.00000 2.52421 R32 2.79142 0.00000 0.00000 -0.00000 -0.00000 2.79141 R33 2.05062 0.00000 0.00000 -0.00000 -0.00000 2.05062 R34 2.58393 -0.00000 0.00000 -0.00000 -0.00000 2.58393 R35 2.04105 -0.00000 0.00000 0.00000 0.00000 2.04105 R36 2.78904 0.00000 0.00000 0.00000 0.00000 2.78904 R37 2.64643 0.00000 0.00000 0.00000 0.00000 2.64643 R38 2.64541 0.00000 0.00000 0.00000 0.00000 2.64541 R39 2.61821 -0.00000 0.00000 -0.00000 -0.00000 2.61821 R40 2.04914 0.00000 0.00000 0.00000 0.00000 2.04914 R41 2.64493 -0.00000 0.00000 -0.00000 -0.00000 2.64493 R42 2.04840 -0.00000 0.00000 0.00000 0.00000 2.04840 R43 2.64376 -0.00000 0.00000 -0.00000 -0.00000 2.64376 R44 2.71260 -0.00000 0.00000 -0.00000 -0.00000 2.71260 R45 2.61927 -0.00000 0.00000 0.00000 0.00000 2.61927 R46 2.04860 -0.00000 0.00000 0.00000 0.00000 2.04860 R47 2.04722 0.00000 0.00000 0.00000 0.00000 2.04722 A1 1.55382 0.00000 0.00000 0.00000 0.00000 1.55382 A2 1.86579 -0.00000 0.00000 -0.00000 -0.00000 1.86579 A3 1.79398 -0.00000 0.00000 -0.00000 -0.00000 1.79398 A4 1.79334 -0.00000 0.00000 0.00000 0.00000 1.79334 A5 1.90975 0.00000 0.00000 0.00000 0.00000 1.90975 A6 2.09552 -0.00000 0.00000 0.00000 0.00000 2.09552 A7 2.27767 -0.00000 0.00000 -0.00000 -0.00000 2.27767 A8 1.94989 -0.00000 0.00000 0.00000 0.00000 1.94989 A9 2.00092 0.00000 0.00000 -0.00000 -0.00000 2.00092 A10 2.15845 0.00000 0.00000 0.00000 0.00000 2.15845 A11 2.12382 -0.00000 0.00000 0.00000 0.00000 2.12382 A12 1.92676 -0.00000 0.00000 -0.00000 -0.00000 1.92676 A13 2.21229 -0.00000 0.00000 -0.00000 -0.00000 2.21229 A14 2.14413 0.00000 0.00000 0.00000 0.00000 2.14413 A15 1.92572 0.00000 0.00000 0.00000 0.00000 1.92572 A16 1.88882 -0.00000 0.00000 -0.00000 -0.00000 1.88882 A17 1.90501 -0.00000 0.00000 0.00000 0.00000 1.90501 A18 1.96050 0.00000 0.00000 -0.00000 -0.00000 1.96050 A19 1.87661 -0.00000 0.00000 0.00000 0.00000 1.87661 A20 1.90664 0.00000 0.00000 -0.00000 -0.00000 1.90664 A21 1.97503 -0.00000 0.00000 -0.00000 -0.00000 1.97503 A22 2.00789 -0.00000 0.00000 0.00000 0.00000 2.00789 A23 2.00664 -0.00000 0.00000 -0.00000 -0.00000 2.00664 A24 2.11579 0.00000 0.00000 0.00000 0.00000 2.11580 A25 2.11004 0.00000 0.00000 -0.00000 -0.00000 2.11004 A26 2.02853 -0.00000 0.00000 0.00001 0.00001 2.02854 A27 2.16575 0.00000 0.00000 0.00000 0.00000 2.16575 A28 1.94870 -0.00000 0.00000 -0.00000 -0.00000 1.94870 A29 2.07590 -0.00000 0.00000 -0.00000 -0.00000 2.07590 A30 2.09365 0.00000 0.00000 -0.00000 -0.00000 2.09365 A31 2.09916 0.00000 0.00000 -0.00000 -0.00000 2.09915 A32 2.08197 -0.00000 0.00000 -0.00000 -0.00000 2.08197 A33 2.10193 -0.00000 0.00000 0.00000 0.00000 2.10193 A34 2.10913 0.00000 0.00000 0.00000 0.00000 2.10913 A35 2.07591 0.00000 0.00000 0.00000 0.00000 2.07591 A36 2.08196 -0.00000 0.00000 -0.00000 -0.00000 2.08196 A37 2.03346 -0.00000 0.00000 -0.00000 -0.00000 2.03346 A38 2.06420 -0.00000 0.00000 0.00000 0.00000 2.06421 A39 2.16991 0.00000 0.00000 0.00000 0.00000 2.16992 A40 2.13159 0.00000 0.00000 0.00001 0.00001 2.13160 A41 2.06231 0.00000 0.00000 0.00000 0.00000 2.06231 A42 2.11704 0.00000 0.00000 0.00000 0.00000 2.11704 A43 2.09820 -0.00000 0.00000 -0.00001 -0.00001 2.09819 A44 2.19272 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2.10200 A63 2.07341 0.00000 0.00000 -0.00000 -0.00000 2.07341 A64 2.08894 0.00000 0.00000 0.00000 0.00000 2.08894 A65 2.09960 -0.00000 0.00000 -0.00000 -0.00000 2.09960 A66 2.09463 0.00000 0.00000 -0.00000 -0.00000 2.09463 A67 2.09625 0.00000 0.00000 -0.00000 -0.00000 2.09625 A68 2.09265 -0.00000 0.00000 0.00000 0.00000 2.09265 A69 2.09428 -0.00000 0.00000 0.00000 0.00000 2.09428 A70 2.08913 0.00000 0.00000 0.00000 0.00000 2.08913 A71 2.09442 0.00000 0.00000 -0.00000 -0.00000 2.09442 A72 2.09963 -0.00000 0.00000 -0.00000 -0.00000 2.09963 A73 2.10754 -0.00000 0.00000 -0.00000 -0.00000 2.10754 A74 2.07912 0.00000 0.00000 -0.00000 -0.00000 2.07912 A75 2.09653 0.00000 0.00000 0.00000 0.00000 2.09653 A76 3.14130 0.00000 0.00000 0.00000 0.00000 3.14130 A77 3.14161 -0.00000 0.00000 -0.00000 -0.00000 3.14161 D1 0.00755 0.00000 0.00000 0.00000 0.00000 0.00755 D2 3.13403 0.00000 0.00000 0.00000 0.00000 3.13403 D3 -0.00857 -0.00000 0.00000 -0.00000 -0.00000 -0.00857 D4 3.12222 -0.00000 0.00000 0.00000 0.00000 3.12222 D5 -0.84981 -0.00000 0.00000 -0.00002 -0.00002 -0.84983 D6 1.68635 0.00000 0.00000 -0.00002 -0.00002 1.68633 D7 2.90929 -0.00000 0.00000 -0.00002 -0.00002 2.90927 D8 -0.00811 -0.00000 0.00000 0.00000 0.00000 -0.00811 D9 3.13417 -0.00000 0.00000 -0.00000 -0.00000 3.13417 D10 0.00724 0.00000 0.00000 -0.00000 -0.00000 0.00724 D11 -3.13090 -0.00000 0.00000 0.00000 0.00000 -3.13090 D12 -0.00063 0.00000 0.00000 -0.00000 -0.00000 -0.00063 D13 3.11945 0.00000 0.00000 0.00001 0.00001 3.11945 D14 0.00553 0.00000 0.00000 0.00000 0.00000 0.00553 D15 -3.13674 -0.00000 0.00000 0.00000 0.00000 -3.13673 D16 -0.00442 -0.00000 0.00000 0.00000 0.00000 -0.00442 D17 3.13389 0.00000 0.00000 0.00000 0.00000 3.13389 D18 -3.12152 -0.00000 0.00000 -0.00001 -0.00001 -3.12153 D19 0.01678 0.00000 0.00000 -0.00001 -0.00001 0.01677 D20 -0.84183 0.00000 0.00000 0.00003 0.00003 -0.84180 D21 -2.99327 0.00000 0.00000 0.00003 0.00003 -2.99324 D22 1.21665 0.00000 0.00000 0.00003 0.00003 1.21668 D23 2.27307 0.00000 0.00000 0.00004 0.00004 2.27312 D24 0.12164 0.00000 0.00000 0.00004 0.00004 0.12168 D25 -1.95163 0.00000 0.00000 0.00004 0.00004 -1.95159 D26 -0.00427 -0.00000 0.00000 -0.00000 -0.00000 -0.00427 D27 -3.13171 -0.00000 0.00000 -0.00000 -0.00000 -3.13171 D28 -0.00262 0.00000 0.00000 0.00000 0.00000 -0.00262 D29 -3.13488 0.00000 0.00000 0.00000 0.00000 -3.13488 D30 1.17193 -0.00000 0.00000 0.00001 0.00001 1.17194 D31 -1.32245 -0.00000 0.00000 0.00000 0.00000 -1.32245 D32 -2.62783 -0.00000 0.00000 -0.00000 -0.00000 -2.62783 D33 -3.00211 0.00000 0.00000 0.00000 0.00000 -3.00211 D34 0.78669 0.00000 0.00000 0.00000 0.00000 0.78669 D35 -0.51869 -0.00000 0.00000 -0.00000 -0.00000 -0.51870 D36 -0.90393 0.00000 0.00000 0.00000 0.00000 -0.90392 D37 2.88488 0.00000 0.00000 0.00000 0.00000 2.88488 D38 1.57949 -0.00000 0.00000 -0.00000 -0.00000 1.57949 D39 -0.03445 0.00000 0.00000 0.00000 0.00000 -0.03445 D40 -2.58444 0.00000 0.00000 -0.00000 -0.00000 -2.58445 D41 2.44869 0.00000 0.00000 0.00000 0.00000 2.44869 D42 -0.10131 0.00000 0.00000 0.00000 0.00000 -0.10131 D43 0.07857 -0.00000 0.00000 -0.00000 -0.00000 0.07857 D44 2.67211 -0.00000 0.00000 -0.00000 -0.00000 2.67211 D45 -2.39381 0.00000 0.00000 0.00000 0.00000 -2.39380 D46 0.19973 0.00000 0.00000 0.00000 0.00000 0.19974 D47 -2.89633 -0.00000 0.00000 -0.00002 -0.00002 -2.89635 D48 0.26216 -0.00000 0.00000 -0.00002 -0.00002 0.26214 D49 -0.27479 -0.00000 0.00000 -0.00002 -0.00002 -0.27481 D50 2.88370 -0.00000 0.00000 -0.00001 -0.00001 2.88368 D51 2.28131 -0.00000 0.00000 -0.00003 -0.00003 2.28128 D52 -0.84339 -0.00000 0.00000 -0.00002 -0.00002 -0.84341 D53 0.05889 0.00000 0.00000 0.00003 0.00003 0.05892 D54 3.08812 0.00000 0.00000 0.00002 0.00002 3.08814 D55 -2.51433 0.00000 0.00000 0.00002 0.00002 -2.51431 D56 0.51490 0.00000 0.00000 0.00002 0.00002 0.51491 D57 1.21945 0.00000 0.00000 0.00003 0.00003 1.21948 D58 -2.03451 0.00000 0.00000 0.00003 0.00003 -2.03449 D59 -0.22433 -0.00000 0.00000 0.00001 0.00001 -0.22432 D60 -2.56577 -0.00000 0.00000 0.00001 0.00001 -2.56577 D61 2.28271 -0.00000 0.00000 -0.00000 -0.00000 2.28271 D62 -0.05874 -0.00000 0.00000 -0.00000 -0.00000 -0.05874 D63 3.13203 0.00000 0.00000 0.00000 0.00000 3.13204 D64 -0.20394 -0.00000 0.00000 0.00001 0.00001 -0.20393 D65 -0.02665 0.00000 0.00000 0.00000 0.00000 -0.02665 D66 2.92057 -0.00000 0.00000 0.00000 0.00000 2.92057 D67 -2.83769 -0.00000 0.00000 0.00001 0.00001 -2.83768 D68 0.48449 0.00000 0.00000 0.00001 0.00001 0.48450 D69 0.49456 0.00000 0.00000 0.00000 0.00000 0.49456 D70 -2.46645 0.00000 0.00000 0.00001 0.00001 -2.46644 D71 -0.25981 -0.00000 0.00000 -0.00000 -0.00000 -0.25982 D72 2.68904 -0.00000 0.00000 -0.00001 -0.00001 2.68903 D73 2.77082 -0.00000 0.00000 -0.00002 -0.00002 2.77080 D74 -0.25482 -0.00000 0.00000 -0.00001 -0.00001 -0.25483 D75 -0.06909 -0.00000 0.00000 -0.00002 -0.00002 -0.06911 D76 3.05657 0.00000 0.00000 -0.00001 -0.00001 3.05656 D77 1.26329 -0.00000 0.00000 -0.00002 -0.00002 1.26327 D78 -1.89424 -0.00000 0.00000 -0.00002 -0.00002 -1.89425 D79 -2.68461 -0.00000 0.00000 -0.00002 -0.00002 -2.68463 D80 0.44105 -0.00000 0.00000 -0.00001 -0.00001 0.44104 D81 0.00825 0.00000 0.00000 0.00000 0.00000 0.00825 D82 3.13969 -0.00000 0.00000 -0.00000 -0.00000 3.13969 D83 -3.12139 0.00000 0.00000 -0.00000 -0.00000 -3.12139 D84 0.01005 -0.00000 0.00000 -0.00000 -0.00000 0.01005 D85 -2.95307 -0.00000 0.00000 -0.00002 -0.00002 -2.95309 D86 0.18899 -0.00000 0.00000 -0.00002 -0.00002 0.18897 D87 0.19910 -0.00000 0.00000 -0.00002 -0.00002 0.19908 D88 -2.94203 -0.00000 0.00000 -0.00002 -0.00002 -2.94205 D89 -3.13228 0.00000 0.00000 0.00000 0.00000 -3.13228 D90 0.02182 0.00000 0.00000 -0.00000 -0.00000 0.02182 D91 0.00885 0.00000 0.00000 -0.00000 -0.00000 0.00885 D92 -3.12023 -0.00000 0.00000 -0.00000 -0.00000 -3.12023 D93 3.13425 -0.00000 0.00000 -0.00000 -0.00000 3.13425 D94 -0.00632 -0.00000 0.00000 -0.00000 -0.00000 -0.00632 D95 -0.00689 0.00000 0.00000 0.00000 0.00000 -0.00689 D96 3.13573 -0.00000 0.00000 0.00000 0.00000 3.13573 D97 -0.00478 -0.00000 0.00000 -0.00000 -0.00000 -0.00478 D98 -3.14010 -0.00000 0.00000 -0.00000 -0.00000 -3.14010 D99 3.12450 0.00000 0.00000 0.00000 0.00000 3.12451 D100 -0.01082 0.00000 0.00000 0.00000 0.00000 -0.01082 D101 -0.00135 0.00000 0.00000 0.00000 0.00000 -0.00135 D102 -3.13954 0.00000 0.00000 -0.00000 -0.00000 -3.13954 D103 3.13399 0.00000 0.00000 0.00000 0.00000 3.13399 D104 -0.00420 0.00000 0.00000 0.00000 0.00000 -0.00420 D105 0.00328 0.00000 0.00000 0.00000 0.00000 0.00328 D106 -3.14003 0.00000 0.00000 -0.00000 -0.00000 -3.14003 D107 3.14146 0.00000 0.00000 0.00000 0.00000 3.14146 D108 -0.00185 0.00000 0.00000 0.00000 0.00000 -0.00185 D109 0.00090 -0.00000 0.00000 -0.00000 -0.00000 0.00090 D110 3.14146 -0.00000 0.00000 -0.00000 -0.00000 3.14146 D111 -3.13897 -0.00000 0.00000 -0.00000 -0.00000 -3.13897 D112 0.00159 0.00000 0.00000 -0.00000 -0.00000 0.00159 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000127 0.000006 NO RMS Displacement 0.000024 0.000004 NO Predicted change in Energy=-2.217225D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.698677 5.255595 7.297044 2 9 0 -1.098359 8.020907 3.889324 3 9 0 3.916396 9.708260 4.006303 4 8 0 3.114785 5.639107 4.848435 5 1 0 3.293399 5.419493 3.912386 6 7 0 5.245582 7.458524 0.932337 7 7 0 4.379121 6.034025 2.446587 8 7 0 4.970316 7.082078 3.068840 9 7 0 2.057562 7.509875 8.469819 10 7 0 -0.507778 9.397718 15.390440 11 6 0 4.568098 6.309425 1.168426 12 6 0 5.475862 7.918169 2.150786 13 6 0 4.955348 7.170346 4.518973 14 6 0 3.553394 6.928322 5.047687 15 6 0 2.441491 8.032676 4.942340 16 6 0 1.081358 7.560700 4.600125 17 6 0 0.136000 8.437703 4.212887 18 6 0 0.376391 9.857419 4.376451 19 6 0 1.664973 10.258638 4.339141 20 6 0 2.680472 9.398543 4.454190 21 6 0 3.101101 7.551018 6.299582 22 6 0 2.320487 6.882248 7.360417 23 6 0 1.044253 5.475798 8.866502 24 6 0 1.333894 6.725476 9.339876 25 6 0 0.939470 7.282816 10.648339 26 6 0 0.403416 6.470791 11.655544 27 6 0 0.027346 7.009768 12.875250 28 6 0 0.189715 8.380498 13.107017 29 6 0 0.730817 9.201258 12.111624 30 6 0 1.101345 8.651358 10.894467 31 6 0 -0.196027 8.943300 14.369935 32 1 0 4.204358 5.657467 0.387732 33 1 0 5.989729 8.831431 2.410302 34 1 0 0.851254 6.506420 4.679764 35 1 0 -0.454208 10.488479 4.687267 36 1 0 3.741245 8.326370 6.707724 37 1 0 0.481678 4.685454 9.341298 38 1 0 0.286213 5.404474 11.497246 39 1 0 -0.385500 6.374023 13.650083 40 1 0 0.857168 10.262473 12.293485 41 1 0 1.520924 9.280582 10.118801 42 1 0 5.341396 8.145026 4.803978 43 1 0 5.601836 6.391942 4.932242 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.204125 0.000000 3 F 5.964350 5.292317 0.000000 4 O 2.854492 4.933909 4.231994 0.000000 5 H 3.745118 5.104451 4.334798 0.977917 0.000000 6 N 7.612025 7.021797 4.034516 4.815226 4.104797 7 N 5.596219 6.002664 4.018312 2.742878 1.924840 8 N 5.649546 6.195435 2.981010 2.948240 2.507550 9 N 2.566316 5.585869 5.311415 4.210928 5.164029 10 N 9.355677 11.598279 12.217541 11.763672 12.728745 11 C 6.848656 6.514690 4.475527 4.012968 3.153752 12 C 6.916676 6.800990 3.013189 4.248073 3.756297 13 C 4.689334 6.145510 2.789849 2.416798 2.489079 14 C 3.361190 4.916743 2.990703 1.376283 1.906062 15 C 3.715990 3.693173 2.420556 2.488236 2.935179 16 C 3.601106 2.338417 3.605839 2.808738 3.154501 17 C 4.698914 1.342407 3.993543 4.136330 4.378249 18 C 5.608484 2.405195 3.562428 5.051310 5.330993 19 C 5.812122 3.584102 2.341496 4.868409 5.123594 20 C 5.119547 4.061591 1.350569 3.804920 4.062274 21 C 2.868917 4.864731 3.252311 2.400296 3.206101 22 C 1.742603 5.003353 4.667263 2.913136 3.869772 23 C 1.714631 5.986708 7.055811 4.523122 5.441056 24 C 2.542986 6.107578 6.634253 4.952253 5.916325 25 C 3.989636 7.098015 7.672125 6.408795 7.374688 26 C 4.706477 8.060544 9.018488 7.374276 8.331490 27 C 6.081682 9.112436 10.053098 8.708660 9.671040 28 C 6.767405 9.314199 9.923411 9.180165 10.146016 29 C 6.299619 8.505607 8.723600 8.433632 9.385952 30 C 4.982917 7.369410 7.515874 7.048553 7.999970 31 C 8.198466 10.559745 11.175958 10.608398 11.573834 32 H 7.360606 6.779808 5.439292 4.591882 3.648241 33 H 7.421589 7.285977 2.759485 4.939710 4.600846 34 H 3.022059 2.592192 4.483350 2.429868 2.781070 35 H 6.231286 2.672183 4.491618 6.023297 6.351348 36 H 3.734841 5.608784 3.039403 3.327279 4.057637 37 H 2.446451 6.583752 8.092468 5.294197 6.157733 38 H 4.433837 8.163531 9.370967 7.229284 8.159258 39 H 6.779070 9.924355 11.073659 9.500584 10.453142 40 H 7.123299 8.915079 8.851181 9.049924 9.981609 41 H 4.918783 6.874141 6.579044 6.601325 7.521255 42 H 5.275755 6.505571 2.260666 3.352522 3.523885 43 H 4.703002 6.973796 3.833541 2.599848 2.704561 6 7 8 9 10 6 N 0.000000 7 N 2.252311 0.000000 8 N 2.186807 1.354668 0.000000 9 N 8.184115 6.621714 6.151238 0.000000 10 N 15.681147 14.238663 13.681869 7.618393 0.000000 11 C 1.354677 1.321081 2.090537 7.813720 15.413233 12 C 1.322467 2.200077 1.340690 7.195948 14.604159 13 C 3.609880 2.432704 1.452894 4.911378 12.369144 14 C 4.481151 2.871813 2.438677 3.779776 11.382600 15 C 4.926733 3.738689 3.287642 3.586619 10.941861 16 C 5.550123 4.224181 4.206888 3.991252 11.060329 17 C 6.150498 5.186671 5.149483 4.761800 11.237160 18 C 6.428502 5.862130 5.524175 5.009287 11.058980 19 C 5.680468 5.366164 4.757047 4.977180 11.295717 20 C 4.769372 4.270346 3.539575 4.481112 11.391510 21 C 5.780543 4.333610 3.761857 2.408442 9.953793 22 C 7.085795 5.394737 5.047689 1.301468 8.877383 23 C 9.194201 7.255913 7.183801 2.306865 7.768657 24 C 9.301901 7.567625 7.257867 1.376944 6.866000 25 C 10.628930 8.981058 8.587015 2.459193 5.390256 26 C 11.807174 10.040014 9.744831 3.736942 4.831834 27 C 13.040880 11.342268 10.981979 4.876444 3.509251 28 C 13.214940 11.691955 11.193973 5.074488 2.595237 29 C 12.181818 10.805297 10.209615 4.228921 3.510462 30 C 10.855487 9.431910 8.869725 2.845391 4.833229 31 C 14.573424 13.098170 12.564633 6.476475 1.159791 32 H 2.150476 2.100291 3.131220 8.565061 16.164001 33 H 2.150119 3.228136 2.129111 7.343446 14.526605 34 H 5.853190 4.201914 4.460172 4.102026 11.176992 35 H 7.467780 6.944341 6.606689 5.430356 10.758742 36 H 6.030861 4.880473 4.037370 2.570298 9.725818 37 H 10.054617 8.034036 8.076844 3.349663 7.731531 38 H 11.850390 9.953022 9.787400 4.090929 5.633239 39 H 13.950853 12.179308 11.880607 5.838994 3.490920 40 H 12.497839 11.280307 10.589003 4.861909 3.493137 41 H 10.078893 8.807513 8.150686 2.478411 5.649737 42 H 3.933201 3.307505 2.068397 4.962396 12.159575 43 H 4.154967 2.793138 2.085036 5.130898 12.479422 11 12 13 14 15 11 C 0.000000 12 C 2.092157 0.000000 13 C 3.480993 2.537417 0.000000 14 C 4.057256 3.614930 1.517758 0.000000 15 C 4.662025 4.124718 2.691158 1.570676 0.000000 16 C 5.049713 5.043681 3.894453 2.590594 1.479809 17 C 5.782889 5.747722 4.992595 3.828016 2.451824 18 C 6.360039 5.892274 5.311076 4.373045 2.813282 19 C 5.837624 4.978913 4.516244 3.893479 2.433462 20 C 4.888969 3.912977 3.184984 2.686303 1.470032 21 C 5.479270 4.794456 2.598791 1.469545 1.584041 22 C 6.612158 6.178170 3.885782 2.621241 2.680527 23 C 8.507220 8.408638 6.088446 4.794681 4.887633 24 C 8.798055 8.382210 6.045986 4.836343 4.719520 25 C 10.197214 9.653546 7.328646 6.190765 5.947839 26 C 11.284957 10.870375 8.493534 7.334540 7.187513 27 C 12.576114 12.063402 9.702493 8.585476 8.354969 28 C 12.883692 12.173582 9.895970 8.853019 8.476640 29 C 11.951612 11.107659 8.922983 7.939294 7.462616 30 C 10.587677 9.804384 7.595635 6.570102 6.132421 31 C 14.279846 13.510323 11.257063 10.248053 9.831850 32 H 1.080203 3.136216 4.463176 4.873808 5.430816 33 H 3.150208 1.079563 2.876741 4.063662 4.431616 34 H 5.116956 5.456718 4.160558 2.759517 2.219743 35 H 7.420936 6.943052 6.348356 5.372662 3.805405 36 H 5.952779 4.892976 2.757004 2.178428 2.211831 37 H 9.280730 9.332513 7.031588 5.735939 5.864776 38 H 11.217753 10.982142 8.579943 7.388734 7.383729 39 H 13.428852 12.998992 10.608297 9.477518 9.304182 40 H 12.375966 11.388699 9.316618 8.419489 7.843559 41 H 9.910714 8.999277 6.899742 5.948131 5.403745 42 H 4.145438 2.666266 1.086399 2.176399 2.905377 43 H 3.904067 3.175176 1.093001 2.120648 3.560884 16 17 18 19 20 16 C 0.000000 17 C 1.346399 0.000000 18 C 2.412867 1.449184 0.000000 19 C 2.772650 2.381072 1.350116 0.000000 20 C 2.440518 2.730527 2.350617 1.335754 0.000000 21 C 2.639623 3.732604 4.054869 3.638269 2.644948 22 C 3.100799 4.135018 4.640604 4.577971 3.861022 23 C 4.748702 5.590523 6.309137 6.614972 6.126471 24 C 4.819400 5.536487 5.946551 6.131900 5.729615 25 C 6.056257 6.587440 6.803104 7.013405 6.773099 26 C 7.171224 7.702818 8.028398 8.334810 8.100384 27 C 8.360154 8.779940 8.969980 9.279124 9.146561 28 C 8.592689 8.894476 8.856575 9.087323 9.061551 29 C 7.696553 7.957819 7.771041 7.899506 7.904200 30 C 6.388167 6.754336 6.668184 6.772985 6.673013 31 C 9.949496 10.175042 10.051517 10.286411 10.334577 32 H 5.578501 6.238033 6.942824 6.575172 5.731836 33 H 5.522879 6.137629 6.035558 4.945792 3.930684 34 H 1.082034 2.111733 3.398042 3.854518 3.429475 35 H 3.307181 2.186107 1.088457 2.159849 3.326936 36 H 3.478969 4.385704 4.370491 3.695234 2.711681 37 H 5.577220 6.363919 7.170078 7.581698 7.136647 38 H 7.269927 7.892080 8.398962 8.757988 8.443323 39 H 9.244546 9.674266 9.935531 10.295063 10.154426 40 H 8.157060 8.315404 7.941955 7.995258 8.094774 41 H 5.797154 6.124401 5.883645 5.863601 5.783277 42 H 4.304755 5.247018 5.269378 4.266089 2.962123 43 H 4.680921 5.880305 6.294737 5.549955 4.219308 21 22 23 24 25 21 C 0.000000 22 C 1.477153 0.000000 23 C 3.889246 2.423875 0.000000 24 C 3.612191 2.217251 1.367359 0.000000 25 C 4.863770 3.588606 2.539928 1.475897 0.000000 26 C 6.093498 4.721501 3.029759 2.508580 1.400429 27 C 7.278759 5.973955 4.411035 3.779783 2.421912 28 C 7.450192 6.309385 5.210516 4.270783 2.795020 29 C 6.490098 5.520763 4.950567 3.765075 2.421810 30 C 5.130569 4.135887 3.768300 2.485931 1.399889 31 C 8.828368 7.727490 6.621906 5.706215 4.230465 32 H 6.304973 7.325803 9.050348 9.461558 10.889504 33 H 5.011001 6.462685 8.797757 8.609927 9.786142 34 H 2.962568 3.079902 4.316041 4.690156 6.019506 35 H 4.885536 5.277269 6.696146 6.245340 6.910354 36 H 1.085143 2.128391 4.478822 3.909785 4.946452 37 H 4.932024 3.482960 1.080076 2.210874 2.943504 38 H 6.288636 4.841016 2.738708 2.738052 2.162303 39 H 8.220192 6.865898 5.072835 4.653786 3.404691 40 H 6.950834 6.156491 5.889947 4.632648 3.404650 41 H 4.480489 3.741656 4.033839 2.677736 2.146991 42 H 2.758369 4.154020 6.488014 6.216878 7.367287 43 H 3.076809 4.111410 6.090097 6.144413 7.430012 26 27 28 29 30 26 C 0.000000 27 C 1.385499 0.000000 28 C 2.408199 1.399635 0.000000 29 C 2.787589 2.425000 1.399015 0.000000 30 C 2.412719 2.787793 2.408279 1.386057 0.000000 31 C 3.720289 2.454083 1.435446 2.454699 3.721193 32 H 11.919406 13.236852 13.612951 12.730813 11.357092 33 H 11.056854 12.181281 12.176338 11.041222 9.793354 34 H 6.990231 8.252162 8.658428 7.906276 6.579197 35 H 8.089143 8.909343 8.703471 7.627732 6.657634 36 H 6.250216 7.318802 7.318964 6.247419 4.960192 37 H 2.923916 4.254136 5.283865 5.303703 4.304034 38 H 1.084356 2.131403 3.384877 3.871783 3.401476 39 H 2.147077 1.083965 2.156788 3.406798 3.871741 40 H 3.871655 3.406926 2.156191 1.084074 2.147689 41 H 3.391951 3.871096 3.392890 2.145206 1.083341 42 H 8.609917 9.730025 9.774237 8.704870 7.438311 43 H 8.498975 9.723581 10.003617 9.119354 7.804327 31 32 33 34 35 31 C 0.000000 32 H 15.022052 0.000000 33 H 13.465099 4.165620 0.000000 34 H 10.046620 5.512311 6.079479 0.000000 35 H 9.808582 7.970377 7.032404 4.190595 0.000000 36 H 8.636676 6.876032 4.876331 3.972013 5.134081 37 H 6.623875 9.745229 9.775810 5.018207 7.497399 38 H 4.583469 11.782918 11.262623 6.929041 8.530600 39 H 2.674934 14.052409 13.153520 9.056142 9.862330 40 H 2.676019 13.196845 11.228017 8.489801 7.721745 41 H 4.597153 10.724807 8.921486 6.142276 5.904382 42 H 11.081869 5.194615 2.573164 4.781406 6.252553 43 H 11.366384 4.810922 3.530121 4.758665 7.315552 36 37 38 39 40 36 H 0.000000 37 H 5.551284 0.000000 38 H 6.588948 2.281075 0.000000 39 H 8.308913 4.708385 2.454778 0.000000 40 H 6.577775 6.321356 4.955820 4.301700 0.000000 41 H 4.180406 4.774908 4.295211 4.955047 2.476678 42 H 2.493515 7.494850 8.824134 10.685849 8.982461 43 H 3.218097 6.969067 8.504717 10.575882 9.575009 41 42 43 41 H 0.000000 42 H 6.643255 0.000000 43 H 7.204060 1.776960 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3249931 0.0642614 0.0618947 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.0093440558 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2862.9752229525 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ 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-94797.chk" B after Tr= 0.000017 -0.000021 0.000014 Rot= 1.000000 0.000000 -0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36561243. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 1314. Iteration 1 A*A^-1 deviation from orthogonality is 4.44D-15 for 1807 1314. Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 385. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 1807 1314. Error on total polarization charges = 0.00838 SCF Done: E(RwB97XD) = -1754.31092692 A.U. after 4 cycles NFock= 4 Conv=0.62D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001555 -0.000000320 0.000000117 2 9 -0.000000149 -0.000002422 -0.000000183 3 9 -0.000001259 0.000001122 -0.000000039 4 8 0.000001512 0.000000704 -0.000000026 5 1 0.000001658 0.000000606 0.000000285 6 7 0.000000365 0.000001914 0.000000097 7 7 0.000001350 0.000001223 0.000000145 8 7 0.000000602 0.000001792 0.000000271 9 7 0.000000007 0.000000055 -0.000000064 10 7 -0.000001623 -0.000001385 -0.000000121 11 6 0.000001115 0.000001315 0.000000272 12 6 -0.000000214 0.000002108 -0.000000031 13 6 0.000000460 0.000001887 0.000000061 14 6 0.000000391 0.000000345 0.000000181 15 6 -0.000000239 0.000000531 -0.000000113 16 6 0.000000165 -0.000000856 0.000000048 17 6 -0.000000526 -0.000001636 -0.000000086 18 6 -0.000001572 -0.000001488 -0.000000192 19 6 -0.000001575 -0.000000154 -0.000000241 20 6 -0.000001386 -0.000000206 0.000000028 21 6 0.000000283 0.000000642 -0.000000107 22 6 0.000000414 0.000000165 0.000000100 23 6 0.000001403 -0.000000735 0.000000012 24 6 0.000000483 -0.000000452 0.000000038 25 6 0.000000034 -0.000000654 -0.000000041 26 6 0.000000552 -0.000001042 -0.000000045 27 6 0.000000117 -0.000001205 0.000000016 28 6 -0.000000806 -0.000001053 -0.000000108 29 6 -0.000001308 -0.000000617 -0.000000180 30 6 -0.000000897 -0.000000507 -0.000000084 31 6 -0.000001253 -0.000001270 -0.000000283 32 1 0.000001648 0.000001066 0.000000233 33 1 -0.000000703 0.000002446 0.000000163 34 1 0.000000862 -0.000000993 0.000000028 35 1 -0.000001953 -0.000001961 -0.000000341 36 1 -0.000000514 0.000001034 0.000000061 37 1 0.000001931 -0.000001019 0.000000095 38 1 0.000001333 -0.000001028 0.000000052 39 1 0.000000576 -0.000001412 -0.000000068 40 1 -0.000002082 -0.000000646 -0.000000209 41 1 -0.000001328 -0.000000278 -0.000000105 42 1 -0.000000325 0.000002078 0.000000106 43 1 0.000000897 0.000002304 0.000000256 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002446 RMS 0.000000969 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 0.000000067 Search for a local minimum. Step number 63 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 63 DE= -2.82D-11 DEPred=-2.22D-11 R= 1.27D+00 Trust test= 1.27D+00 RLast= 1.42D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 ITU= 0 -1 0 -1 0 0 -1 0 -1 -1 -1 -1 0 -1 -1 0 -1 -1 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 ITU= -1 1 0 Eigenvalues --- 0.00183 0.00240 0.00350 0.00966 0.01153 Eigenvalues --- 0.01241 0.01538 0.01591 0.01653 0.01813 Eigenvalues --- 0.01860 0.01913 0.01970 0.02045 0.02101 Eigenvalues --- 0.02120 0.02150 0.02158 0.02164 0.02196 Eigenvalues --- 0.02212 0.02222 0.02246 0.02252 0.02388 Eigenvalues --- 0.02459 0.02516 0.02537 0.02595 0.02770 Eigenvalues --- 0.03171 0.03406 0.04937 0.05302 0.05380 Eigenvalues --- 0.05752 0.05869 0.06539 0.06873 0.07201 Eigenvalues --- 0.07896 0.08272 0.09233 0.10170 0.12166 Eigenvalues --- 0.13026 0.15093 0.15848 0.15892 0.15957 Eigenvalues --- 0.15977 0.16001 0.16008 0.16016 0.16110 Eigenvalues --- 0.16566 0.17723 0.18965 0.20350 0.20790 Eigenvalues --- 0.22006 0.22533 0.22817 0.22960 0.23818 Eigenvalues --- 0.23983 0.24206 0.24627 0.24648 0.25001 Eigenvalues --- 0.25022 0.25278 0.25496 0.25992 0.28129 Eigenvalues --- 0.29074 0.29925 0.30422 0.30934 0.32395 Eigenvalues --- 0.33236 0.33996 0.34360 0.34798 0.34985 Eigenvalues --- 0.35147 0.35166 0.35277 0.35383 0.35408 Eigenvalues --- 0.35437 0.35469 0.35617 0.35702 0.35776 Eigenvalues --- 0.35989 0.36122 0.36773 0.40373 0.41892 Eigenvalues --- 0.42150 0.42549 0.43988 0.45821 0.46507 Eigenvalues --- 0.46624 0.47798 0.48194 0.49012 0.50243 Eigenvalues --- 0.50689 0.51249 0.51689 0.52313 0.53571 Eigenvalues --- 0.54723 0.56410 0.56903 0.58185 0.60861 Eigenvalues --- 0.64482 0.68458 1.28409 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 63 62 61 60 59 58 57 56 55 54 RFO step: Lambda=-8.40667496D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.83261689D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003924 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29304 0.00000 0.00000 -0.00000 -0.00000 3.29304 R2 3.24018 -0.00000 0.00000 -0.00000 -0.00000 3.24018 R3 2.53678 -0.00000 0.00000 0.00000 0.00000 2.53678 R4 2.55220 0.00000 0.00000 0.00000 0.00000 2.55221 R5 1.84800 -0.00000 0.00000 0.00000 0.00000 1.84800 R6 2.60080 -0.00000 0.00000 -0.00000 -0.00000 2.60080 R7 2.55997 0.00000 0.00000 0.00000 0.00000 2.55997 R8 2.49910 -0.00000 0.00000 -0.00000 -0.00000 2.49910 R9 2.55995 -0.00000 0.00000 0.00000 0.00000 2.55995 R10 2.49648 -0.00000 0.00000 -0.00000 -0.00000 2.49648 R11 2.53354 0.00000 0.00000 0.00000 0.00000 2.53354 R12 2.74557 -0.00000 0.00000 -0.00000 -0.00000 2.74557 R13 2.45942 -0.00000 0.00000 0.00000 0.00000 2.45942 R14 2.60205 0.00000 0.00000 -0.00000 -0.00000 2.60205 R15 2.19169 0.00000 0.00000 0.00000 0.00000 2.19169 R16 2.04129 -0.00000 0.00000 -0.00000 -0.00000 2.04129 R17 2.04008 0.00000 0.00000 -0.00000 -0.00000 2.04008 R18 2.86815 -0.00000 0.00000 0.00000 0.00000 2.86815 R19 2.05300 -0.00000 0.00000 -0.00000 -0.00000 2.05299 R20 2.06547 -0.00000 0.00000 -0.00000 -0.00000 2.06547 R21 2.96815 0.00000 0.00000 0.00001 0.00001 2.96816 R22 2.77704 -0.00000 0.00000 -0.00000 -0.00000 2.77703 R23 2.79643 -0.00000 0.00000 -0.00000 -0.00000 2.79643 R24 2.77796 -0.00000 0.00000 -0.00000 -0.00000 2.77796 R25 2.99340 0.00000 0.00000 0.00000 0.00000 2.99341 R26 2.54432 -0.00000 0.00000 0.00000 0.00000 2.54433 R27 2.04475 -0.00000 0.00000 -0.00000 -0.00000 2.04475 R28 2.73856 0.00000 0.00000 -0.00000 -0.00000 2.73856 R29 2.55135 0.00000 0.00000 0.00000 0.00000 2.55135 R30 2.05689 -0.00000 0.00000 0.00000 0.00000 2.05689 R31 2.52421 0.00000 0.00000 0.00000 0.00000 2.52421 R32 2.79141 0.00000 0.00000 -0.00000 -0.00000 2.79141 R33 2.05062 -0.00000 0.00000 0.00000 0.00000 2.05062 R34 2.58393 0.00000 0.00000 0.00000 0.00000 2.58393 R35 2.04105 -0.00000 0.00000 -0.00000 -0.00000 2.04105 R36 2.78904 0.00000 0.00000 0.00000 0.00000 2.78904 R37 2.64643 0.00000 0.00000 0.00000 0.00000 2.64643 R38 2.64541 0.00000 0.00000 0.00000 0.00000 2.64541 R39 2.61821 0.00000 0.00000 0.00000 0.00000 2.61821 R40 2.04914 -0.00000 0.00000 -0.00000 -0.00000 2.04914 R41 2.64493 0.00000 0.00000 0.00000 0.00000 2.64493 R42 2.04840 -0.00000 0.00000 -0.00000 -0.00000 2.04840 R43 2.64376 0.00000 0.00000 0.00000 0.00000 2.64376 R44 2.71260 -0.00000 0.00000 0.00000 0.00000 2.71260 R45 2.61927 -0.00000 0.00000 -0.00000 -0.00000 2.61927 R46 2.04860 -0.00000 0.00000 -0.00000 -0.00000 2.04860 R47 2.04722 -0.00000 0.00000 -0.00000 -0.00000 2.04722 A1 1.55382 -0.00000 0.00000 -0.00000 -0.00000 1.55382 A2 1.86579 0.00000 0.00000 0.00000 0.00000 1.86579 A3 1.79398 -0.00000 0.00000 0.00000 0.00000 1.79398 A4 1.79334 -0.00000 0.00000 -0.00000 -0.00000 1.79334 A5 1.90975 0.00000 0.00000 -0.00000 -0.00000 1.90975 A6 2.09552 -0.00000 0.00000 -0.00000 -0.00000 2.09552 A7 2.27767 0.00000 0.00000 0.00000 0.00000 2.27767 A8 1.94989 -0.00000 0.00000 -0.00000 -0.00000 1.94989 A9 2.00092 0.00000 0.00000 0.00000 0.00000 2.00092 A10 2.15845 -0.00000 0.00000 -0.00000 -0.00000 2.15845 A11 2.12382 -0.00000 0.00000 -0.00000 -0.00000 2.12382 A12 1.92676 0.00000 0.00000 -0.00000 -0.00000 1.92676 A13 2.21229 0.00000 0.00000 0.00000 0.00000 2.21229 A14 2.14413 -0.00000 0.00000 -0.00000 -0.00000 2.14413 A15 1.92572 -0.00000 0.00000 -0.00000 -0.00000 1.92572 A16 1.88882 0.00000 0.00000 0.00000 0.00000 1.88882 A17 1.90501 0.00000 0.00000 -0.00000 -0.00000 1.90501 A18 1.96050 -0.00000 0.00000 0.00000 0.00000 1.96050 A19 1.87661 0.00000 0.00000 -0.00000 -0.00000 1.87661 A20 1.90664 -0.00000 0.00000 0.00000 0.00000 1.90664 A21 1.97503 0.00000 0.00000 -0.00000 -0.00000 1.97503 A22 2.00789 0.00000 0.00000 -0.00000 -0.00000 2.00789 A23 2.00664 0.00000 0.00000 -0.00000 -0.00000 2.00664 A24 2.11580 -0.00000 0.00000 -0.00000 -0.00000 2.11579 A25 2.11004 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2.09820 A44 2.19272 0.00000 0.00000 0.00000 0.00000 2.19272 A45 2.02819 -0.00000 0.00000 -0.00000 -0.00000 2.02819 A46 2.13288 0.00000 0.00000 0.00000 0.00000 2.13288 A47 1.92906 -0.00000 0.00000 -0.00000 -0.00000 1.92906 A48 1.94456 -0.00000 0.00000 -0.00000 -0.00000 1.94456 A49 1.99223 0.00000 0.00000 0.00000 0.00000 1.99223 A50 2.19576 0.00000 0.00000 0.00000 0.00000 2.19576 A51 2.09509 -0.00000 0.00000 -0.00000 -0.00000 2.09509 A52 1.93201 0.00000 0.00000 0.00000 0.00000 1.93201 A53 2.10273 0.00000 0.00000 -0.00000 -0.00000 2.10273 A54 2.24839 -0.00000 0.00000 0.00000 0.00000 2.24839 A55 1.99678 -0.00000 0.00000 -0.00000 -0.00000 1.99678 A56 2.07776 -0.00000 0.00000 -0.00000 -0.00000 2.07776 A57 2.20861 0.00000 0.00000 0.00000 0.00000 2.20861 A58 2.11876 -0.00000 0.00000 0.00000 0.00000 2.11876 A59 2.08765 -0.00000 0.00000 -0.00000 -0.00000 2.08765 A60 2.07678 0.00000 0.00000 0.00000 0.00000 2.07678 A61 2.10771 -0.00000 0.00000 -0.00000 -0.00000 2.10771 A62 2.10200 0.00000 0.00000 0.00000 0.00000 2.10200 A63 2.07341 -0.00000 0.00000 -0.00000 -0.00000 2.07341 A64 2.08894 -0.00000 0.00000 -0.00000 -0.00000 2.08894 A65 2.09960 -0.00000 0.00000 -0.00000 -0.00000 2.09960 A66 2.09463 0.00000 0.00000 0.00000 0.00000 2.09463 A67 2.09625 0.00000 0.00000 0.00000 0.00000 2.09625 A68 2.09265 -0.00000 0.00000 -0.00000 -0.00000 2.09265 A69 2.09428 -0.00000 0.00000 -0.00000 -0.00000 2.09428 A70 2.08913 -0.00000 0.00000 -0.00000 -0.00000 2.08913 A71 2.09442 0.00000 0.00000 0.00000 0.00000 2.09442 A72 2.09963 0.00000 0.00000 -0.00000 -0.00000 2.09963 A73 2.10754 0.00000 0.00000 0.00000 0.00000 2.10754 A74 2.07912 -0.00000 0.00000 0.00000 0.00000 2.07912 A75 2.09653 -0.00000 0.00000 -0.00000 -0.00000 2.09653 A76 3.14130 -0.00000 0.00000 -0.00000 -0.00000 3.14130 A77 3.14161 0.00000 0.00000 0.00000 0.00000 3.14161 D1 0.00755 -0.00000 0.00000 0.00000 0.00000 0.00755 D2 3.13403 -0.00000 0.00000 0.00000 0.00000 3.13403 D3 -0.00857 -0.00000 0.00000 -0.00000 -0.00000 -0.00857 D4 3.12222 0.00000 0.00000 0.00000 0.00000 3.12222 D5 -0.84983 0.00000 0.00000 0.00002 0.00002 -0.84981 D6 1.68633 -0.00000 0.00000 0.00002 0.00002 1.68635 D7 2.90927 0.00000 0.00000 0.00002 0.00002 2.90929 D8 -0.00811 0.00000 0.00000 -0.00000 -0.00000 -0.00811 D9 3.13417 0.00000 0.00000 0.00000 0.00000 3.13417 D10 0.00724 -0.00000 0.00000 0.00000 0.00000 0.00724 D11 -3.13090 0.00000 0.00000 -0.00000 -0.00000 -3.13090 D12 -0.00063 0.00000 0.00000 0.00000 0.00000 -0.00063 D13 3.11945 0.00000 0.00000 -0.00001 -0.00001 3.11944 D14 0.00553 -0.00000 0.00000 -0.00000 -0.00000 0.00553 D15 -3.13673 -0.00000 0.00000 -0.00000 -0.00000 -3.13674 D16 -0.00442 -0.00000 0.00000 -0.00000 -0.00000 -0.00442 D17 3.13389 -0.00000 0.00000 0.00000 0.00000 3.13389 D18 -3.12153 0.00000 0.00000 0.00001 0.00001 -3.12152 D19 0.01677 -0.00000 0.00000 0.00002 0.00002 0.01679 D20 -0.84180 -0.00000 0.00000 -0.00004 -0.00004 -0.84184 D21 -2.99324 -0.00000 0.00000 -0.00004 -0.00004 -2.99327 D22 1.21668 -0.00000 0.00000 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-0.00000 -2.58445 D41 2.44869 0.00000 0.00000 -0.00001 -0.00001 2.44868 D42 -0.10131 0.00000 0.00000 -0.00001 -0.00001 -0.10131 D43 0.07857 -0.00000 0.00000 0.00001 0.00001 0.07858 D44 2.67211 -0.00000 0.00000 0.00000 0.00000 2.67211 D45 -2.39380 -0.00000 0.00000 0.00000 0.00000 -2.39380 D46 0.19974 -0.00000 0.00000 -0.00000 -0.00000 0.19974 D47 -2.89635 0.00000 0.00000 0.00003 0.00003 -2.89632 D48 0.26214 0.00000 0.00000 0.00002 0.00002 0.26216 D49 -0.27481 0.00000 0.00000 0.00002 0.00002 -0.27479 D50 2.88368 0.00000 0.00000 0.00002 0.00002 2.88370 D51 2.28128 0.00000 0.00000 0.00003 0.00003 2.28132 D52 -0.84341 0.00000 0.00000 0.00003 0.00003 -0.84338 D53 0.05892 -0.00000 0.00000 -0.00004 -0.00004 0.05888 D54 3.08814 -0.00000 0.00000 -0.00003 -0.00003 3.08811 D55 -2.51431 -0.00000 0.00000 -0.00003 -0.00003 -2.51434 D56 0.51491 -0.00000 0.00000 -0.00002 -0.00002 0.51489 D57 1.21948 -0.00000 0.00000 -0.00005 -0.00005 1.21943 D58 -2.03449 -0.00000 0.00000 -0.00003 -0.00003 -2.03452 D59 -0.22432 -0.00000 0.00000 -0.00001 -0.00001 -0.22433 D60 -2.56577 -0.00000 0.00000 -0.00001 -0.00001 -2.56578 D61 2.28271 0.00000 0.00000 0.00000 0.00000 2.28271 D62 -0.05874 0.00000 0.00000 0.00000 0.00000 -0.05874 D63 3.13204 -0.00000 0.00000 -0.00001 -0.00001 3.13203 D64 -0.20393 0.00000 0.00000 -0.00001 -0.00001 -0.20394 D65 -0.02665 -0.00000 0.00000 0.00000 0.00000 -0.02665 D66 2.92057 0.00000 0.00000 -0.00000 -0.00000 2.92057 D67 -2.83768 0.00000 0.00000 -0.00001 -0.00001 -2.83769 D68 0.48450 -0.00000 0.00000 -0.00001 -0.00001 0.48449 D69 0.49456 -0.00000 0.00000 -0.00001 -0.00001 0.49456 D70 -2.46644 -0.00000 0.00000 -0.00001 -0.00001 -2.46645 D71 -0.25982 0.00000 0.00000 0.00000 0.00000 -0.25981 D72 2.68903 0.00000 0.00000 0.00001 0.00001 2.68904 D73 2.77080 0.00000 0.00000 0.00002 0.00002 2.77082 D74 -0.25483 0.00000 0.00000 0.00001 0.00001 -0.25482 D75 -0.06911 -0.00000 0.00000 -0.00003 -0.00003 -0.06913 D76 3.05656 -0.00000 0.00000 -0.00003 -0.00003 3.05653 D77 1.26327 -0.00000 0.00000 -0.00002 -0.00002 1.26325 D78 -1.89425 -0.00000 0.00000 -0.00002 -0.00002 -1.89427 D79 -2.68463 -0.00000 0.00000 -0.00002 -0.00002 -2.68465 D80 0.44104 -0.00000 0.00000 -0.00002 -0.00002 0.44101 D81 0.00825 0.00000 0.00000 0.00000 0.00000 0.00826 D82 3.13969 0.00000 0.00000 0.00000 0.00000 3.13969 D83 -3.12139 -0.00000 0.00000 -0.00000 -0.00000 -3.12139 D84 0.01005 0.00000 0.00000 0.00000 0.00000 0.01005 D85 -2.95309 0.00000 0.00000 -0.00000 -0.00000 -2.95309 D86 0.18897 -0.00000 0.00000 -0.00000 -0.00000 0.18897 D87 0.19908 -0.00000 0.00000 -0.00000 -0.00000 0.19908 D88 -2.94205 -0.00000 0.00000 -0.00000 -0.00000 -2.94205 D89 -3.13228 -0.00000 0.00000 -0.00000 -0.00000 -3.13228 D90 0.02182 -0.00000 0.00000 -0.00000 -0.00000 0.02182 D91 0.00885 -0.00000 0.00000 -0.00000 -0.00000 0.00885 D92 -3.12023 0.00000 0.00000 0.00000 0.00000 -3.12023 D93 3.13425 0.00000 0.00000 0.00000 0.00000 3.13425 D94 -0.00632 0.00000 0.00000 0.00000 0.00000 -0.00632 D95 -0.00689 0.00000 0.00000 0.00000 0.00000 -0.00689 D96 3.13573 -0.00000 0.00000 0.00000 0.00000 3.13573 D97 -0.00478 -0.00000 0.00000 0.00000 0.00000 -0.00478 D98 -3.14010 0.00000 0.00000 0.00000 0.00000 -3.14010 D99 3.12451 -0.00000 0.00000 -0.00000 -0.00000 3.12451 D100 -0.01082 -0.00000 0.00000 -0.00000 -0.00000 -0.01082 D101 -0.00135 0.00000 0.00000 0.00000 0.00000 -0.00135 D102 -3.13954 0.00000 0.00000 0.00000 0.00000 -3.13954 D103 3.13399 -0.00000 0.00000 -0.00000 -0.00000 3.13399 D104 -0.00420 0.00000 0.00000 0.00000 0.00000 -0.00420 D105 0.00328 -0.00000 0.00000 -0.00000 -0.00000 0.00328 D106 -3.14003 0.00000 0.00000 0.00000 0.00000 -3.14003 D107 3.14146 -0.00000 0.00000 -0.00000 -0.00000 3.14146 D108 -0.00185 -0.00000 0.00000 -0.00000 -0.00000 -0.00185 D109 0.00090 -0.00000 0.00000 -0.00000 -0.00000 0.00090 D110 3.14146 0.00000 0.00000 0.00000 0.00000 3.14146 D111 -3.13897 -0.00000 0.00000 -0.00000 -0.00000 -3.13897 D112 0.00159 0.00000 0.00000 -0.00000 -0.00000 0.00159 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 0.000039 0.000004 NO Predicted change in Energy=-3.841917D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.698635 5.255612 7.297033 2 9 0 -1.098338 8.020884 3.889226 3 9 0 3.916413 9.708276 4.006363 4 8 0 3.114783 5.639113 4.848444 5 1 0 3.293419 5.419488 3.912401 6 7 0 5.245548 7.458536 0.932352 7 7 0 4.379164 6.034000 2.446611 8 7 0 4.970319 7.082079 3.068857 9 7 0 2.057551 7.509879 8.469824 10 7 0 -0.507717 9.397695 15.390478 11 6 0 4.568117 6.309408 1.168448 12 6 0 5.475819 7.918193 2.150798 13 6 0 4.955347 7.170351 4.518990 14 6 0 3.553391 6.928327 5.047697 15 6 0 2.441482 8.032683 4.942336 16 6 0 1.081360 7.560698 4.600098 17 6 0 0.136010 8.437692 4.212817 18 6 0 0.376390 9.857410 4.376363 19 6 0 1.664972 10.258642 4.339093 20 6 0 2.680468 9.398548 4.454189 21 6 0 3.101083 7.551026 6.299585 22 6 0 2.320465 6.882257 7.360417 23 6 0 1.044218 5.475812 8.866495 24 6 0 1.333876 6.725483 9.339877 25 6 0 0.939467 7.282817 10.648347 26 6 0 0.403405 6.470791 11.655548 27 6 0 0.027351 7.009762 12.875261 28 6 0 0.189744 8.380487 13.107040 29 6 0 0.730853 9.201248 12.111652 30 6 0 1.101365 8.651353 10.894488 31 6 0 -0.195980 8.943283 14.369966 32 1 0 4.204400 5.657432 0.387759 33 1 0 5.989648 8.831478 2.410309 34 1 0 0.851256 6.506419 4.679750 35 1 0 -0.454225 10.488471 4.687133 36 1 0 3.741221 8.326381 6.707729 37 1 0 0.481635 4.685471 9.341287 38 1 0 0.286184 5.404477 11.497239 39 1 0 -0.385501 6.374016 13.650090 40 1 0 0.857223 10.262459 12.293523 41 1 0 1.520950 9.280579 10.118826 42 1 0 5.341394 8.145031 4.803996 43 1 0 5.601833 6.391947 4.932263 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.204126 0.000000 3 F 5.964332 5.292328 0.000000 4 O 2.854495 4.933895 4.231996 0.000000 5 H 3.745121 5.104442 4.334818 0.977917 0.000000 6 N 7.612006 7.021697 4.034535 4.815209 4.104779 7 N 5.596224 6.002656 4.018366 2.742881 1.924839 8 N 5.649546 6.195399 2.981031 2.948236 2.507542 9 N 2.566316 5.585932 5.311384 4.210927 5.164031 10 N 9.355677 11.598415 12.217506 11.763670 12.728748 11 C 6.848648 6.514637 4.475576 4.012959 3.153742 12 C 6.916661 6.800899 3.013183 4.248057 3.756280 13 C 4.689342 6.145495 2.789844 2.416797 2.489071 14 C 3.361191 4.916738 2.990698 1.376282 1.906063 15 C 3.715985 3.693171 2.420553 2.488238 2.935191 16 C 3.601098 2.338417 3.605847 2.808732 3.154507 17 C 4.698916 1.342407 3.993551 4.136321 4.378246 18 C 5.608492 2.405193 3.562429 5.051305 5.330991 19 C 5.812130 3.584107 2.341495 4.868412 5.123604 20 C 5.119539 4.061591 1.350569 3.804921 4.062285 21 C 2.868917 4.864743 3.252284 2.400293 3.206102 22 C 1.742603 5.003384 4.667237 2.913135 3.869774 23 C 1.714631 5.986747 7.055787 4.523123 5.441059 24 C 2.542986 6.107645 6.634223 4.952253 5.916328 25 C 3.989636 7.098106 7.672093 6.408794 7.374690 26 C 4.706477 8.060631 9.018456 7.374274 8.331491 27 C 6.081682 9.112539 10.053066 8.708657 9.671041 28 C 6.767405 9.314320 9.923376 9.180163 10.146019 29 C 6.299619 8.505733 8.723565 8.433631 9.385957 30 C 4.982918 7.369523 7.515839 7.048553 7.999975 31 C 8.198467 10.559876 11.175923 10.608397 11.573837 32 H 7.360598 6.779764 5.439353 4.591875 3.648233 33 H 7.421570 7.285864 2.759433 4.939691 4.600827 34 H 3.022043 2.592190 4.483360 2.429863 2.781080 35 H 6.231308 2.672176 4.491617 6.023298 6.351349 36 H 3.734844 5.608798 3.039358 3.327277 4.057636 37 H 2.446451 6.583787 8.092445 5.294199 6.157736 38 H 4.433837 8.163599 9.370937 7.229281 8.159257 39 H 6.779069 9.924453 11.073627 9.500582 10.453142 40 H 7.123300 8.915216 8.851145 9.049923 9.981614 41 H 4.918784 6.874257 6.579009 6.601326 7.521261 42 H 5.275763 6.505564 2.260646 3.352521 3.523879 43 H 4.703016 6.973783 3.833532 2.599847 2.704546 6 7 8 9 10 6 N 0.000000 7 N 2.252311 0.000000 8 N 2.186807 1.354668 0.000000 9 N 8.184097 6.621722 6.151234 0.000000 10 N 15.681129 14.238671 13.681860 7.618392 0.000000 11 C 1.354677 1.321081 2.090537 7.813717 15.413233 12 C 1.322467 2.200077 1.340690 7.195928 14.604136 13 C 3.609881 2.432701 1.452894 4.911374 12.369131 14 C 4.481137 2.871824 2.438675 3.779774 11.382596 15 C 4.926703 3.738715 3.287642 3.586628 10.941879 16 C 5.550068 4.224195 4.206873 3.991279 11.060381 17 C 6.150413 5.186673 5.149454 4.761855 11.237264 18 C 6.428414 5.862133 5.524148 5.009354 11.059101 19 C 5.680405 5.366183 4.757034 4.977224 11.295793 20 C 4.769342 4.270377 3.539575 4.481118 11.391529 21 C 5.780525 4.333620 3.761855 2.408442 9.953792 22 C 7.085776 5.394744 5.047687 1.301468 8.877383 23 C 9.194183 7.255918 7.183799 2.306865 7.768657 24 C 9.301883 7.567631 7.257863 1.376944 6.866000 25 C 10.628912 8.981065 8.587010 2.459193 5.390256 26 C 11.807155 10.040018 9.744826 3.736942 4.831834 27 C 13.040861 11.342272 10.981973 4.876444 3.509251 28 C 13.214922 11.691962 11.193966 5.074488 2.595237 29 C 12.181801 10.805307 10.209608 4.228921 3.510462 30 C 10.855470 9.431921 8.869719 2.845391 4.833229 31 C 14.573406 13.098178 12.564624 6.476474 1.159791 32 H 2.150476 2.100290 3.131221 8.565063 16.164010 33 H 2.150119 3.228136 2.129111 7.343415 14.526568 34 H 5.853146 4.201931 4.460162 4.102042 11.177030 35 H 7.467684 6.944343 6.606664 5.430449 10.758915 36 H 6.030848 4.880482 4.037370 2.570292 9.725808 37 H 10.054598 8.034041 8.076843 3.349663 7.731532 38 H 11.850371 9.953022 9.787395 4.090929 5.633239 39 H 13.950834 12.179310 11.880600 5.838993 3.490920 40 H 12.497823 11.280319 10.588996 4.861909 3.493138 41 H 10.078877 8.807527 8.150681 2.478411 5.649737 42 H 3.933203 3.307507 2.068398 4.962393 12.159559 43 H 4.154977 2.793119 2.085035 5.130892 12.479399 11 12 13 14 15 11 C 0.000000 12 C 2.092158 0.000000 13 C 3.480992 2.537418 0.000000 14 C 4.057254 3.614913 1.517758 0.000000 15 C 4.662026 4.124681 2.691162 1.570682 0.000000 16 C 5.049695 5.043624 3.894448 2.590593 1.479807 17 C 5.782850 5.747640 4.992585 3.828014 2.451822 18 C 6.360001 5.892188 5.311071 4.373048 2.813283 19 C 5.837610 4.978845 4.516245 3.893487 2.433468 20 C 4.888978 3.912934 3.184986 2.686305 1.470031 21 C 5.479267 4.794436 2.598793 1.469543 1.584042 22 C 6.612154 6.178151 3.885783 2.621240 2.680530 23 C 8.507213 8.408621 6.088448 4.794681 4.887633 24 C 8.798050 8.382190 6.045984 4.836342 4.719527 25 C 10.197211 9.653525 7.328640 6.190762 5.947849 26 C 11.284951 10.870356 8.493528 7.334537 7.187522 27 C 12.576109 12.063381 9.702485 8.585473 8.354980 28 C 12.883691 12.173560 9.895959 8.853016 8.476655 29 C 11.951613 11.107636 8.922971 7.939292 7.462633 30 C 10.587678 9.804361 7.595625 6.570100 6.132436 31 C 14.279846 13.510300 11.257051 10.248050 9.831867 32 H 1.080203 3.136216 4.463174 4.873809 5.430826 33 H 3.150208 1.079563 2.876744 4.063638 4.431560 34 H 5.116943 5.456674 4.160555 2.759515 2.219742 35 H 7.420892 6.942964 6.348359 5.372673 3.805410 36 H 5.952778 4.892961 2.757006 2.178426 2.211830 37 H 9.280722 9.332497 7.031592 5.735939 5.864776 38 H 11.217744 10.982124 8.579940 7.388731 7.383734 39 H 13.428846 12.998972 10.608289 9.477515 9.304192 40 H 12.375970 11.388674 9.316604 8.419486 7.843579 41 H 9.910718 8.999253 6.899732 5.948129 5.403764 42 H 4.145441 2.666268 1.086398 2.176399 2.905382 43 H 3.904060 3.175194 1.093001 2.120648 3.560889 16 17 18 19 20 16 C 0.000000 17 C 1.346399 0.000000 18 C 2.412866 1.449182 0.000000 19 C 2.772657 2.381077 1.350118 0.000000 20 C 2.440518 2.730526 2.350614 1.335755 0.000000 21 C 2.639626 3.732617 4.054891 3.638287 2.644946 22 C 3.100810 4.135046 4.640640 4.577996 3.861021 23 C 4.748713 5.590554 6.309174 6.614996 6.126469 24 C 4.819425 5.536541 5.946614 6.131940 5.729619 25 C 6.056292 6.587513 6.803188 7.013458 6.773109 26 C 7.171255 7.702885 8.028477 8.334859 8.100392 27 C 8.360191 8.780019 8.970072 9.279181 9.146572 28 C 8.592735 8.894569 8.856684 9.087390 9.061566 29 C 7.696604 7.957918 7.771158 7.899579 7.904218 30 C 6.388214 6.754427 6.668292 6.773052 6.673029 31 C 9.949546 10.175142 10.051634 10.286483 10.334595 32 H 5.578494 6.238005 6.942797 6.575170 5.731856 33 H 5.522803 6.137523 6.035443 4.945688 3.930609 34 H 1.082034 2.111733 3.398041 3.854524 3.429476 35 H 3.307182 2.186104 1.088457 2.159849 3.326935 36 H 3.478971 4.385718 4.370515 3.695251 2.711675 37 H 5.577228 6.363947 7.170111 7.581719 7.136644 38 H 7.269949 7.892132 8.399026 8.758027 8.443326 39 H 9.244580 9.674340 9.935619 10.295117 10.154435 40 H 8.157116 8.315511 7.942083 7.995338 8.094796 41 H 5.797204 6.124496 5.883760 5.863673 5.783295 42 H 4.304753 5.247014 5.269380 4.266094 2.962126 43 H 4.680917 5.880297 6.294737 5.549960 4.219310 21 22 23 24 25 21 C 0.000000 22 C 1.477153 0.000000 23 C 3.889246 2.423874 0.000000 24 C 3.612191 2.217250 1.367359 0.000000 25 C 4.863770 3.588606 2.539929 1.475897 0.000000 26 C 6.093498 4.721501 3.029759 2.508580 1.400429 27 C 7.278758 5.973955 4.411035 3.779783 2.421912 28 C 7.450191 6.309385 5.210517 4.270783 2.795019 29 C 6.490097 5.520763 4.950568 3.765075 2.421810 30 C 5.130568 4.135887 3.768300 2.485931 1.399889 31 C 8.828367 7.727490 6.621906 5.706215 4.230465 32 H 6.304973 7.325802 9.050343 9.461557 10.889506 33 H 5.010972 6.462658 8.797734 8.609899 9.786111 34 H 2.962565 3.079904 4.316042 4.690171 6.019529 35 H 4.885571 5.277323 6.696204 6.245432 6.910476 36 H 1.085143 2.128390 4.478822 3.909782 4.946446 37 H 4.932024 3.482960 1.080076 2.210874 2.943505 38 H 6.288636 4.841016 2.738708 2.738052 2.162304 39 H 8.220192 6.865898 5.072835 4.653786 3.404691 40 H 6.950833 6.156491 5.889948 4.632647 3.404650 41 H 4.480488 3.741656 4.033839 2.677736 2.146991 42 H 2.758373 4.154022 6.488016 6.216875 7.367280 43 H 3.076814 4.111413 6.090102 6.144410 7.430002 26 27 28 29 30 26 C 0.000000 27 C 1.385499 0.000000 28 C 2.408199 1.399635 0.000000 29 C 2.787589 2.425000 1.399015 0.000000 30 C 2.412719 2.787793 2.408279 1.386057 0.000000 31 C 3.720289 2.454083 1.435446 2.454699 3.721193 32 H 11.919404 13.236852 13.612957 12.730823 11.357101 33 H 11.056826 12.181251 12.176303 11.041184 9.793317 34 H 6.990250 8.252187 8.658461 7.906313 6.579230 35 H 8.089258 8.909477 8.703627 7.627899 6.657786 36 H 6.250212 7.318796 7.318955 6.247408 4.960182 37 H 2.923916 4.254136 5.283866 5.303704 4.304035 38 H 1.084356 2.131403 3.384877 3.871783 3.401476 39 H 2.147077 1.083965 2.156788 3.406799 3.871741 40 H 3.871655 3.406926 2.156191 1.084074 2.147689 41 H 3.391951 3.871096 3.392890 2.145205 1.083341 42 H 8.609911 9.730016 9.774225 8.704857 7.438299 43 H 8.498966 9.723568 10.003598 9.119334 7.804310 31 32 33 34 35 31 C 0.000000 32 H 15.022060 0.000000 33 H 13.465062 4.165620 0.000000 34 H 10.046656 5.512308 6.079419 0.000000 35 H 9.808749 7.970341 7.032287 4.190594 0.000000 36 H 8.636666 6.876034 4.876307 3.972010 5.134122 37 H 6.623876 9.745222 9.775789 5.018207 7.497452 38 H 4.583469 11.782910 11.262600 6.929051 8.530695 39 H 2.674934 14.052406 13.153492 9.056164 9.862458 40 H 2.676019 13.196859 11.227975 8.489842 7.721926 41 H 4.597153 10.724819 8.921445 6.142312 5.904541 42 H 11.081855 5.194618 2.573166 4.781404 6.252564 43 H 11.366362 4.810910 3.530151 4.758661 7.315562 36 37 38 39 40 36 H 0.000000 37 H 5.551284 0.000000 38 H 6.588947 2.281075 0.000000 39 H 8.308908 4.708386 2.454778 0.000000 40 H 6.577761 6.321358 4.955820 4.301701 0.000000 41 H 4.180392 4.774909 4.295211 4.955047 2.476678 42 H 2.493519 7.494853 8.824131 10.685841 8.982444 43 H 3.218103 6.969074 8.504713 10.575869 9.574985 41 42 43 41 H 0.000000 42 H 6.643242 0.000000 43 H 7.204042 1.776959 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3249917 0.0642612 0.0618947 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.0085414382 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2862.9744203565 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ 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-94797.chk" B after Tr= -0.000029 0.000022 -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= 36561243. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 2285. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 1226 241. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 2285. Iteration 1 A^-1*A deviation from orthogonality is 2.61D-15 for 1957 1833. Error on total polarization charges = 0.00838 SCF Done: E(RwB97XD) = -1754.31092692 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 0.000001593 -0.000000322 0.000000126 2 9 -0.000000189 -0.000002436 -0.000000156 3 9 -0.000001325 0.000001088 -0.000000071 4 8 0.000001570 0.000000594 -0.000000001 5 1 0.000001632 0.000000590 0.000000268 6 7 0.000000506 0.000001884 0.000000134 7 7 0.000001151 0.000001325 0.000000174 8 7 0.000000504 0.000001793 0.000000011 9 7 -0.000000004 0.000000017 -0.000000095 10 7 -0.000001639 -0.000001382 -0.000000179 11 6 0.000001123 0.000001275 0.000000271 12 6 -0.000000002 0.000002075 0.000000117 13 6 0.000000390 0.000001903 0.000000221 14 6 0.000000077 0.000000698 0.000000148 15 6 0.000000134 0.000000190 0.000000165 16 6 0.000000001 -0.000000808 -0.000000108 17 6 -0.000000358 -0.000001826 -0.000000193 18 6 -0.000001323 -0.000000987 -0.000000208 19 6 -0.000001970 -0.000000799 -0.000000116 20 6 -0.000001276 0.000000286 -0.000000140 21 6 0.000000217 0.000000722 -0.000000054 22 6 0.000000449 0.000000219 0.000000070 23 6 0.000001460 -0.000000716 0.000000092 24 6 0.000000414 -0.000000496 0.000000040 25 6 0.000000071 -0.000000646 -0.000000042 26 6 0.000000576 -0.000001001 -0.000000026 27 6 0.000000140 -0.000001113 -0.000000004 28 6 -0.000000825 -0.000001046 -0.000000125 29 6 -0.000001346 -0.000000698 -0.000000104 30 6 -0.000000910 -0.000000531 -0.000000092 31 6 -0.000001219 -0.000001298 -0.000000257 32 1 0.000001604 0.000001070 0.000000191 33 1 -0.000000676 0.000002370 0.000000096 34 1 0.000000860 -0.000001033 -0.000000016 35 1 -0.000001909 -0.000002003 -0.000000208 36 1 -0.000000505 0.000001019 0.000000079 37 1 0.000001910 -0.000001028 0.000000092 38 1 0.000001313 -0.000001049 0.000000034 39 1 0.000000556 -0.000001408 -0.000000065 40 1 -0.000002090 -0.000000638 -0.000000206 41 1 -0.000001317 -0.000000274 -0.000000121 42 1 -0.000000289 0.000002101 0.000000088 43 1 0.000000921 0.000002319 0.000000171 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002436 RMS 0.000000967 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000242 RMS 0.000000051 Search for a local minimum. Step number 64 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 64 DE= -3.18D-12 DEPred=-3.84D-11 R= 8.29D-02 Trust test= 8.29D-02 RLast= 1.77D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 ITU= 0 0 -1 0 -1 0 0 -1 0 -1 -1 -1 -1 0 -1 -1 0 -1 -1 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 ITU= 1 -1 1 0 Eigenvalues --- 0.00190 0.00248 0.00320 0.00958 0.01153 Eigenvalues --- 0.01208 0.01539 0.01590 0.01657 0.01813 Eigenvalues --- 0.01860 0.01939 0.01971 0.02044 0.02101 Eigenvalues --- 0.02120 0.02150 0.02158 0.02164 0.02196 Eigenvalues --- 0.02212 0.02222 0.02245 0.02251 0.02382 Eigenvalues --- 0.02458 0.02519 0.02544 0.02594 0.02767 Eigenvalues --- 0.03150 0.03421 0.04912 0.05290 0.05426 Eigenvalues --- 0.05787 0.05869 0.06542 0.06813 0.07216 Eigenvalues --- 0.07903 0.08267 0.09222 0.10062 0.12063 Eigenvalues --- 0.13061 0.15187 0.15850 0.15901 0.15957 Eigenvalues --- 0.15977 0.16001 0.16008 0.16017 0.16113 Eigenvalues --- 0.16562 0.17739 0.18967 0.20456 0.20786 Eigenvalues --- 0.22013 0.22572 0.22843 0.22950 0.23814 Eigenvalues --- 0.23979 0.24230 0.24633 0.24660 0.24998 Eigenvalues --- 0.25023 0.25320 0.25493 0.25992 0.28161 Eigenvalues --- 0.29127 0.30048 0.30459 0.30996 0.32426 Eigenvalues --- 0.33244 0.34093 0.34370 0.34804 0.34989 Eigenvalues --- 0.35153 0.35164 0.35277 0.35376 0.35406 Eigenvalues --- 0.35435 0.35471 0.35620 0.35711 0.35777 Eigenvalues --- 0.35989 0.36130 0.36734 0.40375 0.41881 Eigenvalues --- 0.42151 0.42550 0.44167 0.45820 0.46531 Eigenvalues --- 0.46636 0.47838 0.48202 0.49038 0.50273 Eigenvalues --- 0.50754 0.51257 0.51771 0.52356 0.53530 Eigenvalues --- 0.54777 0.56488 0.56900 0.58210 0.60908 Eigenvalues --- 0.64479 0.68510 1.28410 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 64 63 62 61 60 59 58 57 56 55 RFO step: Lambda=-3.81420423D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.90479749D-03 Quartic linear search produced a step of -0.53908. Iteration 1 RMS(Cart)= 0.00001924 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29304 0.00000 0.00000 0.00000 0.00000 3.29304 R2 3.24018 0.00000 0.00000 -0.00000 0.00000 3.24018 R3 2.53678 0.00000 -0.00000 -0.00000 -0.00000 2.53678 R4 2.55221 0.00000 -0.00000 0.00000 -0.00000 2.55221 R5 1.84800 -0.00000 -0.00000 -0.00000 -0.00000 1.84800 R6 2.60080 -0.00000 0.00000 -0.00000 0.00000 2.60080 R7 2.55997 0.00000 -0.00000 0.00000 0.00000 2.55997 R8 2.49910 -0.00000 0.00000 -0.00000 -0.00000 2.49910 R9 2.55995 -0.00000 -0.00000 0.00000 -0.00000 2.55995 R10 2.49648 -0.00000 0.00000 -0.00000 -0.00000 2.49648 R11 2.53354 -0.00000 -0.00000 0.00000 -0.00000 2.53354 R12 2.74557 0.00000 0.00000 0.00000 0.00000 2.74557 R13 2.45942 -0.00000 -0.00000 -0.00000 -0.00000 2.45942 R14 2.60205 0.00000 0.00000 0.00000 0.00000 2.60205 R15 2.19169 0.00000 -0.00000 0.00000 0.00000 2.19169 R16 2.04129 0.00000 0.00000 -0.00000 -0.00000 2.04129 R17 2.04008 -0.00000 0.00000 -0.00000 0.00000 2.04008 R18 2.86815 0.00000 -0.00000 0.00000 -0.00000 2.86815 R19 2.05299 -0.00000 0.00000 -0.00000 0.00000 2.05300 R20 2.06547 -0.00000 0.00000 -0.00000 -0.00000 2.06547 R21 2.96816 -0.00000 -0.00001 -0.00000 -0.00001 2.96815 R22 2.77703 -0.00000 0.00000 0.00000 0.00000 2.77704 R23 2.79643 0.00000 0.00000 0.00000 0.00000 2.79643 R24 2.77796 -0.00000 0.00000 -0.00000 0.00000 2.77796 R25 2.99341 -0.00000 -0.00000 0.00000 -0.00000 2.99340 R26 2.54433 -0.00000 -0.00000 -0.00000 -0.00000 2.54433 R27 2.04475 -0.00000 0.00000 -0.00000 0.00000 2.04475 R28 2.73856 0.00000 0.00000 0.00000 0.00000 2.73856 R29 2.55135 -0.00000 -0.00000 -0.00000 -0.00000 2.55135 R30 2.05689 -0.00000 -0.00000 -0.00000 -0.00000 2.05689 R31 2.52421 -0.00000 -0.00000 -0.00000 -0.00000 2.52421 R32 2.79141 0.00000 0.00000 0.00000 0.00000 2.79141 R33 2.05062 -0.00000 -0.00000 -0.00000 -0.00000 2.05062 R34 2.58393 -0.00000 -0.00000 0.00000 -0.00000 2.58393 R35 2.04105 -0.00000 0.00000 -0.00000 -0.00000 2.04105 R36 2.78904 0.00000 -0.00000 0.00000 -0.00000 2.78904 R37 2.64643 0.00000 -0.00000 0.00000 0.00000 2.64643 R38 2.64541 0.00000 -0.00000 0.00000 0.00000 2.64541 R39 2.61821 0.00000 -0.00000 0.00000 0.00000 2.61821 R40 2.04914 -0.00000 0.00000 -0.00000 -0.00000 2.04914 R41 2.64493 -0.00000 -0.00000 0.00000 -0.00000 2.64493 R42 2.04840 -0.00000 0.00000 -0.00000 -0.00000 2.04840 R43 2.64376 -0.00000 -0.00000 0.00000 -0.00000 2.64376 R44 2.71260 -0.00000 -0.00000 -0.00000 -0.00000 2.71260 R45 2.61927 0.00000 0.00000 -0.00000 -0.00000 2.61927 R46 2.04860 -0.00000 0.00000 -0.00000 -0.00000 2.04860 R47 2.04722 0.00000 0.00000 -0.00000 -0.00000 2.04722 A1 1.55382 0.00000 0.00000 0.00000 0.00000 1.55382 A2 1.86579 0.00000 -0.00000 0.00000 -0.00000 1.86579 A3 1.79398 -0.00000 -0.00000 -0.00000 -0.00000 1.79398 A4 1.79334 -0.00000 0.00000 -0.00000 0.00000 1.79334 A5 1.90975 0.00000 0.00000 -0.00000 0.00000 1.90975 A6 2.09552 -0.00000 0.00000 -0.00000 0.00000 2.09552 A7 2.27767 0.00000 -0.00000 0.00000 -0.00000 2.27767 A8 1.94989 0.00000 0.00000 0.00000 0.00000 1.94989 A9 2.00092 0.00000 -0.00000 0.00000 0.00000 2.00092 A10 2.15845 -0.00000 0.00000 0.00000 0.00000 2.15845 A11 2.12382 -0.00000 0.00000 -0.00000 -0.00000 2.12382 A12 1.92676 -0.00000 0.00000 0.00000 0.00000 1.92676 A13 2.21229 0.00000 -0.00000 0.00000 0.00000 2.21229 A14 2.14413 -0.00000 0.00000 -0.00000 -0.00000 2.14413 A15 1.92572 0.00000 0.00000 0.00000 0.00000 1.92572 A16 1.88882 -0.00000 -0.00000 -0.00000 -0.00000 1.88882 A17 1.90501 -0.00000 0.00000 0.00000 0.00000 1.90501 A18 1.96050 0.00000 -0.00000 -0.00000 -0.00000 1.96050 A19 1.87661 -0.00000 0.00000 0.00000 0.00000 1.87661 A20 1.90664 0.00000 -0.00000 -0.00000 -0.00000 1.90664 A21 1.97503 -0.00000 0.00000 0.00000 0.00000 1.97503 A22 2.00789 0.00000 0.00000 0.00000 0.00000 2.00789 A23 2.00664 0.00000 0.00000 0.00000 0.00000 2.00664 A24 2.11579 0.00000 0.00000 -0.00000 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0.00000 0.00000 -0.00000 0.00000 -0.00857 D4 3.12222 -0.00000 -0.00000 0.00000 -0.00000 3.12222 D5 -0.84981 -0.00000 -0.00001 0.00000 -0.00001 -0.84982 D6 1.68635 0.00000 -0.00001 0.00000 -0.00001 1.68634 D7 2.90929 0.00000 -0.00001 0.00000 -0.00001 2.90928 D8 -0.00811 -0.00000 0.00000 -0.00000 0.00000 -0.00811 D9 3.13417 -0.00000 -0.00000 -0.00000 -0.00000 3.13417 D10 0.00724 0.00000 -0.00000 0.00000 -0.00000 0.00724 D11 -3.13090 -0.00000 0.00000 -0.00000 -0.00000 -3.13090 D12 -0.00063 0.00000 -0.00000 0.00000 -0.00000 -0.00063 D13 3.11944 0.00000 0.00001 0.00000 0.00001 3.11945 D14 0.00553 -0.00000 0.00000 -0.00000 0.00000 0.00553 D15 -3.13674 0.00000 0.00000 -0.00000 0.00000 -3.13674 D16 -0.00442 -0.00000 0.00000 -0.00000 0.00000 -0.00442 D17 3.13389 0.00000 -0.00000 0.00000 0.00000 3.13389 D18 -3.12152 -0.00000 -0.00001 -0.00000 -0.00001 -3.12153 D19 0.01679 -0.00000 -0.00001 -0.00000 -0.00001 0.01678 D20 -0.84184 0.00000 0.00002 -0.00000 0.00002 -0.84182 D21 -2.99327 -0.00000 0.00002 -0.00000 0.00002 -2.99325 D22 1.21664 0.00000 0.00002 0.00000 0.00002 1.21666 D23 2.27306 0.00000 0.00003 0.00000 0.00003 2.27309 D24 0.12163 0.00000 0.00003 0.00000 0.00003 0.12166 D25 -1.95164 0.00000 0.00003 0.00000 0.00003 -1.95161 D26 -0.00427 0.00000 -0.00000 0.00000 0.00000 -0.00427 D27 -3.13171 0.00000 0.00000 0.00000 0.00000 -3.13171 D28 -0.00262 0.00000 0.00000 -0.00000 0.00000 -0.00262 D29 -3.13488 -0.00000 0.00000 -0.00000 -0.00000 -3.13488 D30 1.17194 -0.00000 0.00000 -0.00000 -0.00000 1.17193 D31 -1.32244 -0.00000 -0.00000 -0.00000 -0.00001 -1.32245 D32 -2.62783 -0.00000 -0.00000 -0.00000 -0.00000 -2.62784 D33 -3.00211 0.00000 0.00000 -0.00000 -0.00000 -3.00211 D34 0.78670 0.00000 -0.00000 -0.00000 -0.00001 0.78669 D35 -0.51869 0.00000 -0.00000 -0.00000 -0.00001 -0.51870 D36 -0.90392 0.00000 0.00000 -0.00000 -0.00000 -0.90393 D37 2.88488 -0.00000 -0.00000 -0.00000 -0.00001 2.88488 D38 1.57950 -0.00000 -0.00000 -0.00000 -0.00001 1.57949 D39 -0.03446 -0.00000 0.00000 0.00000 0.00001 -0.03445 D40 -2.58445 0.00000 0.00000 -0.00000 0.00000 -2.58445 D41 2.44868 -0.00000 0.00001 0.00000 0.00001 2.44869 D42 -0.10131 0.00000 0.00000 0.00000 0.00001 -0.10131 D43 0.07858 -0.00000 -0.00000 -0.00000 -0.00001 0.07857 D44 2.67211 -0.00000 -0.00000 -0.00000 -0.00000 2.67211 D45 -2.39380 0.00000 -0.00000 -0.00000 -0.00000 -2.39380 D46 0.19974 0.00000 0.00000 -0.00000 -0.00000 0.19973 D47 -2.89632 -0.00000 -0.00001 -0.00000 -0.00002 -2.89634 D48 0.26216 -0.00000 -0.00001 -0.00000 -0.00002 0.26215 D49 -0.27479 -0.00000 -0.00001 -0.00000 -0.00001 -0.27480 D50 2.88370 -0.00000 -0.00001 -0.00000 -0.00001 2.88369 D51 2.28132 -0.00000 -0.00002 -0.00000 -0.00002 2.28129 D52 -0.84338 -0.00000 -0.00001 -0.00001 -0.00002 -0.84340 D53 0.05888 -0.00000 0.00002 0.00001 0.00003 0.05891 D54 3.08811 -0.00000 0.00002 0.00001 0.00002 3.08813 D55 -2.51434 0.00000 0.00002 0.00001 0.00002 -2.51432 D56 0.51489 0.00000 0.00001 0.00000 0.00002 0.51491 D57 1.21943 0.00000 0.00002 0.00001 0.00003 1.21946 D58 -2.03452 0.00000 0.00002 0.00001 0.00002 -2.03450 D59 -0.22433 -0.00000 0.00001 0.00000 0.00001 -0.22433 D60 -2.56578 -0.00000 0.00001 0.00000 0.00001 -2.56577 D61 2.28271 -0.00000 -0.00000 -0.00000 -0.00000 2.28271 D62 -0.05874 -0.00000 -0.00000 -0.00000 -0.00000 -0.05874 D63 3.13203 0.00000 0.00000 -0.00000 0.00000 3.13203 D64 -0.20394 -0.00000 0.00000 0.00000 0.00000 -0.20393 D65 -0.02665 0.00000 -0.00000 0.00000 0.00000 -0.02665 D66 2.92057 -0.00000 0.00000 0.00000 0.00000 2.92057 D67 -2.83769 -0.00000 0.00000 0.00000 0.00001 -2.83768 D68 0.48449 0.00000 0.00001 0.00000 0.00001 0.48450 D69 0.49456 0.00000 0.00000 0.00000 0.00000 0.49456 D70 -2.46645 0.00000 0.00001 0.00000 0.00001 -2.46644 D71 -0.25981 -0.00000 -0.00000 0.00000 -0.00000 -0.25982 D72 2.68904 -0.00000 -0.00001 -0.00000 -0.00001 2.68904 D73 2.77082 -0.00000 -0.00001 -0.00000 -0.00002 2.77081 D74 -0.25482 -0.00000 -0.00001 -0.00000 -0.00001 -0.25483 D75 -0.06913 0.00000 0.00001 -0.00000 0.00001 -0.06912 D76 3.05653 0.00000 0.00001 -0.00000 0.00001 3.05655 D77 1.26325 -0.00000 0.00001 -0.00000 0.00001 1.26325 D78 -1.89427 -0.00000 0.00001 -0.00000 0.00001 -1.89427 D79 -2.68465 0.00000 0.00001 -0.00000 0.00001 -2.68464 D80 0.44101 0.00000 0.00001 -0.00000 0.00001 0.44102 D81 0.00826 -0.00000 -0.00000 0.00000 -0.00000 0.00826 D82 3.13969 0.00000 -0.00000 0.00000 -0.00000 3.13969 D83 -3.12139 0.00000 0.00000 -0.00000 0.00000 -3.12139 D84 0.01005 0.00000 -0.00000 0.00000 0.00000 0.01005 D85 -2.95309 -0.00000 0.00000 -0.00000 -0.00000 -2.95309 D86 0.18897 -0.00000 0.00000 -0.00000 -0.00000 0.18896 D87 0.19908 -0.00000 0.00000 -0.00000 -0.00000 0.19908 D88 -2.94205 -0.00000 0.00000 -0.00000 -0.00000 -2.94205 D89 -3.13228 -0.00000 0.00000 -0.00000 -0.00000 -3.13228 D90 0.02182 -0.00000 0.00000 -0.00000 -0.00000 0.02182 D91 0.00885 -0.00000 0.00000 -0.00000 0.00000 0.00885 D92 -3.12023 -0.00000 -0.00000 -0.00000 -0.00000 -3.12023 D93 3.13425 0.00000 -0.00000 0.00000 0.00000 3.13425 D94 -0.00632 0.00000 -0.00000 0.00000 0.00000 -0.00632 D95 -0.00689 0.00000 -0.00000 0.00000 0.00000 -0.00689 D96 3.13573 0.00000 -0.00000 -0.00000 -0.00000 3.13573 D97 -0.00478 -0.00000 -0.00000 -0.00000 -0.00000 -0.00478 D98 -3.14010 -0.00000 -0.00000 0.00000 -0.00000 -3.14010 D99 3.12451 0.00000 0.00000 -0.00000 -0.00000 3.12451 D100 -0.01082 0.00000 0.00000 -0.00000 -0.00000 -0.01082 D101 -0.00135 0.00000 -0.00000 0.00000 0.00000 -0.00135 D102 -3.13954 0.00000 -0.00000 0.00000 0.00000 -3.13954 D103 3.13399 0.00000 0.00000 0.00000 0.00000 3.13399 D104 -0.00420 0.00000 -0.00000 0.00000 0.00000 -0.00420 D105 0.00328 0.00000 0.00000 -0.00000 0.00000 0.00328 D106 -3.14003 -0.00000 -0.00000 0.00000 0.00000 -3.14003 D107 3.14146 0.00000 0.00000 -0.00000 0.00000 3.14146 D108 -0.00185 -0.00000 0.00000 -0.00000 0.00000 -0.00185 D109 0.00090 -0.00000 0.00000 -0.00000 -0.00000 0.00090 D110 3.14146 0.00000 -0.00000 0.00000 0.00000 3.14146 D111 -3.13897 -0.00000 0.00000 -0.00000 -0.00000 -3.13897 D112 0.00159 0.00000 0.00000 0.00000 0.00000 0.00159 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 0.000019 0.000004 NO Predicted change in Energy=-1.217137D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.698650 5.255607 7.297035 2 9 0 -1.098353 8.020894 3.889277 3 9 0 3.916397 9.708269 4.006322 4 8 0 3.114785 5.639111 4.848439 5 1 0 3.293412 5.419490 3.912394 6 7 0 5.245575 7.458524 0.932346 7 7 0 4.379149 6.034010 2.446602 8 7 0 4.970320 7.082079 3.068850 9 7 0 2.057552 7.509879 8.469820 10 7 0 -0.507736 9.397703 15.390464 11 6 0 4.568119 6.309410 1.168440 12 6 0 5.475845 7.918179 2.150792 13 6 0 4.955347 7.170353 4.518983 14 6 0 3.553391 6.928327 5.047691 15 6 0 2.441485 8.032680 4.942335 16 6 0 1.081357 7.560699 4.600108 17 6 0 0.136001 8.437697 4.212854 18 6 0 0.376385 9.857414 4.376412 19 6 0 1.664967 10.258640 4.339119 20 6 0 2.680466 9.398546 4.454186 21 6 0 3.101088 7.551024 6.299582 22 6 0 2.320471 6.882255 7.360415 23 6 0 1.044229 5.475807 8.866495 24 6 0 1.333880 6.725482 9.339874 25 6 0 0.939466 7.282817 10.648342 26 6 0 0.403407 6.470792 11.655544 27 6 0 0.027348 7.009765 12.875255 28 6 0 0.189734 8.380491 13.107030 29 6 0 0.730841 9.201252 12.111641 30 6 0 1.101358 8.651356 10.894479 31 6 0 -0.195995 8.943289 14.369954 32 1 0 4.204394 5.657440 0.387750 33 1 0 5.989691 8.831455 2.410305 34 1 0 0.851254 6.506418 4.679750 35 1 0 -0.454221 10.488473 4.687210 36 1 0 3.741229 8.326378 6.707726 37 1 0 0.481650 4.685465 9.341289 38 1 0 0.286190 5.404477 11.497238 39 1 0 -0.385502 6.374019 13.650085 40 1 0 0.857206 10.262464 12.293509 41 1 0 1.520941 9.280580 10.118815 42 1 0 5.341389 8.145036 4.803986 43 1 0 5.601836 6.391953 4.932258 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.204119 0.000000 3 F 5.964344 5.292320 0.000000 4 O 2.854494 4.933905 4.231996 0.000000 5 H 3.745120 5.104453 4.334807 0.977917 0.000000 6 N 7.612016 7.021761 4.034525 4.815217 4.104787 7 N 5.596221 6.002670 4.018338 2.742878 1.924838 8 N 5.649547 6.195423 2.981020 2.948238 2.507546 9 N 2.566316 5.585897 5.311406 4.210928 5.164030 10 N 9.355677 11.598350 12.217533 11.763671 12.728747 11 C 6.848652 6.514678 4.475551 4.012963 3.153746 12 C 6.916669 6.800953 3.013186 4.248065 3.756288 13 C 4.689339 6.145505 2.789848 2.416798 2.489076 14 C 3.361191 4.916741 2.990703 1.376283 1.906063 15 C 3.715986 3.693172 2.420555 2.488237 2.935186 16 C 3.601099 2.338417 3.605841 2.808736 3.154507 17 C 4.698909 1.342407 3.993545 4.136328 4.378252 18 C 5.608481 2.405194 3.562428 5.051309 5.330997 19 C 5.812120 3.584103 2.341495 4.868411 5.123602 20 C 5.119541 4.061590 1.350569 3.804921 4.062281 21 C 2.868918 4.864735 3.252303 2.400295 3.206102 22 C 1.742603 5.003364 4.667255 2.913136 3.869773 23 C 1.714631 5.986721 7.055804 4.523123 5.441059 24 C 2.542986 6.107607 6.634244 4.952253 5.916327 25 C 3.989636 7.098057 7.672116 6.408795 7.374690 26 C 4.706477 8.060583 9.018479 7.374275 8.331491 27 C 6.081682 9.112485 10.053089 8.708659 9.671041 28 C 6.767405 9.314260 9.923402 9.180164 10.146018 29 C 6.299619 8.505672 8.723591 8.433632 9.385955 30 C 4.982918 7.369468 7.515865 7.048553 7.999973 31 C 8.198467 10.559813 11.175949 10.608398 11.573836 32 H 7.360602 6.779804 5.439322 4.591877 3.648236 33 H 7.421581 7.285927 2.759460 4.939701 4.600836 34 H 3.022050 2.592191 4.483353 2.429866 2.781076 35 H 6.231286 2.672180 4.491618 6.023298 6.351353 36 H 3.734843 5.608790 3.039390 3.327278 4.057637 37 H 2.446451 6.583763 8.092461 5.294199 6.157736 38 H 4.433837 8.163558 9.370958 7.229283 8.159257 39 H 6.779069 9.924401 11.073651 9.500583 10.453142 40 H 7.123300 8.915153 8.851173 9.049924 9.981613 41 H 4.918784 6.874202 6.579035 6.601326 7.521259 42 H 5.275760 6.505566 2.260657 3.352522 3.523882 43 H 4.703011 6.973793 3.833538 2.599850 2.704557 6 7 8 9 10 6 N 0.000000 7 N 2.252311 0.000000 8 N 2.186807 1.354668 0.000000 9 N 8.184109 6.621718 6.151236 0.000000 10 N 15.681141 14.238667 13.681863 7.618392 0.000000 11 C 1.354677 1.321081 2.090537 7.813720 15.413235 12 C 1.322467 2.200077 1.340690 7.195939 14.604148 13 C 3.609881 2.432702 1.452894 4.911375 12.369133 14 C 4.481145 2.871819 2.438676 3.779775 11.382597 15 C 4.926722 3.738704 3.287643 3.586624 10.941874 16 C 5.550102 4.224193 4.206883 3.991266 11.060361 17 C 6.150468 5.186682 5.149475 4.761824 11.237214 18 C 6.428474 5.862142 5.524169 5.009314 11.059039 19 C 5.680450 5.366182 4.757046 4.977197 11.295755 20 C 4.769364 4.270366 3.539578 4.481116 11.391524 21 C 5.780536 4.333615 3.761856 2.408442 9.953792 22 C 7.085787 5.394741 5.047688 1.301468 8.877383 23 C 9.194193 7.255915 7.183800 2.306865 7.768657 24 C 9.301894 7.567628 7.257865 1.376944 6.866000 25 C 10.628924 8.981062 8.587012 2.459193 5.390256 26 C 11.807166 10.040015 9.744828 3.736942 4.831834 27 C 13.040872 11.342269 10.981975 4.876444 3.509251 28 C 13.214934 11.691958 11.193969 5.074488 2.595237 29 C 12.181813 10.805302 10.209611 4.228920 3.510462 30 C 10.855481 9.431916 8.869722 2.845391 4.833229 31 C 14.573418 13.098174 12.564627 6.476474 1.159791 32 H 2.150476 2.100290 3.131220 8.565064 16.164009 33 H 2.150119 3.228136 2.129111 7.343432 14.526587 34 H 5.853170 4.201924 4.460167 4.102038 11.177020 35 H 7.467749 6.944353 6.606683 5.430392 10.758824 36 H 6.030857 4.880478 4.037370 2.570294 9.725810 37 H 10.054609 8.034039 8.076844 3.349663 7.731532 38 H 11.850382 9.953021 9.787397 4.090930 5.633239 39 H 13.950845 12.179308 11.880603 5.838994 3.490920 40 H 12.497835 11.280314 10.588998 4.861908 3.493138 41 H 10.078889 8.807521 8.150683 2.478411 5.649737 42 H 3.933202 3.307506 2.068397 4.962393 12.159562 43 H 4.154972 2.793129 2.085036 5.130891 12.479402 11 12 13 14 15 11 C 0.000000 12 C 2.092157 0.000000 13 C 3.480992 2.537418 0.000000 14 C 4.057255 3.614922 1.517758 0.000000 15 C 4.662029 4.124702 2.691159 1.570678 0.000000 16 C 5.049711 5.043657 3.894451 2.590594 1.479808 17 C 5.782882 5.747690 4.992591 3.828016 2.451823 18 C 6.360035 5.892241 5.311074 4.373046 2.813283 19 C 5.837629 4.978888 4.516244 3.893482 2.433464 20 C 4.888980 3.912960 3.184984 2.686304 1.470031 21 C 5.479270 4.794448 2.598791 1.469544 1.584042 22 C 6.612157 6.178162 3.885782 2.621241 2.680528 23 C 8.507217 8.408631 6.088447 4.794681 4.887633 24 C 8.798054 8.382201 6.045984 4.836342 4.719524 25 C 10.197214 9.653537 7.328641 6.190764 5.947846 26 C 11.284955 10.870366 8.493530 7.334538 7.187519 27 C 12.576113 12.063393 9.702487 8.585474 8.354977 28 C 12.883694 12.173572 9.895961 8.853017 8.476651 29 C 11.951615 11.107649 8.922974 7.939293 7.462628 30 C 10.587680 9.804374 7.595627 6.570101 6.132432 31 C 14.279848 13.510312 11.257053 10.248051 9.831862 32 H 1.080203 3.136216 4.463174 4.873809 5.430825 33 H 3.150208 1.079563 2.876743 4.063651 4.431589 34 H 5.116952 5.456697 4.160556 2.759516 2.219743 35 H 7.420931 6.943019 6.348357 5.372666 3.805407 36 H 5.952780 4.892971 2.757004 2.178427 2.211831 37 H 9.280727 9.332506 7.031591 5.735939 5.864776 38 H 11.217749 10.982134 8.579941 7.388733 7.383732 39 H 13.428850 12.998983 10.608291 9.477517 9.304189 40 H 12.375972 11.388687 9.316607 8.419487 7.843573 41 H 9.910720 8.999266 6.899733 5.948130 5.403759 42 H 4.145439 2.666267 1.086398 2.176399 2.905376 43 H 3.904064 3.175184 1.093001 2.120648 3.560885 16 17 18 19 20 16 C 0.000000 17 C 1.346399 0.000000 18 C 2.412867 1.449183 0.000000 19 C 2.772652 2.381074 1.350117 0.000000 20 C 2.440517 2.730526 2.350616 1.335754 0.000000 21 C 2.639624 3.732608 4.054876 3.638274 2.644947 22 C 3.100803 4.135027 4.640615 4.577978 3.861021 23 C 4.748706 5.590532 6.309148 6.614978 6.126469 24 C 4.819412 5.536509 5.946575 6.131914 5.729618 25 C 6.056276 6.587474 6.803140 7.013427 6.773105 26 C 7.171240 7.702847 8.028431 8.334830 8.100389 27 C 8.360174 8.779977 8.970020 9.279148 9.146569 28 C 8.592716 8.894523 8.856626 9.087355 9.061561 29 C 7.696584 7.957870 7.771097 7.899542 7.904213 30 C 6.388195 6.754382 6.668235 6.773017 6.673024 31 C 9.949526 10.175094 10.051573 10.286446 10.334589 32 H 5.578506 6.238035 6.942828 6.575185 5.731853 33 H 5.522844 6.137582 6.035509 4.945748 3.930651 34 H 1.082034 2.111733 3.398042 3.854520 3.429475 35 H 3.307181 2.186106 1.088457 2.159849 3.326936 36 H 3.478970 4.385709 4.370500 3.695240 2.711679 37 H 5.577223 6.363927 7.170086 7.581703 7.136645 38 H 7.269937 7.892100 8.398985 8.758001 8.443325 39 H 9.244564 9.674300 9.935569 10.295086 10.154432 40 H 8.157095 8.315462 7.942020 7.995299 8.094789 41 H 5.797185 6.124451 5.883701 5.863636 5.783290 42 H 4.304752 5.247014 5.269376 4.266088 2.962121 43 H 4.680921 5.880303 6.294737 5.549956 4.219308 21 22 23 24 25 21 C 0.000000 22 C 1.477153 0.000000 23 C 3.889247 2.423875 0.000000 24 C 3.612191 2.217251 1.367359 0.000000 25 C 4.863770 3.588606 2.539929 1.475897 0.000000 26 C 6.093498 4.721501 3.029759 2.508580 1.400429 27 C 7.278758 5.973955 4.411035 3.779783 2.421912 28 C 7.450191 6.309385 5.210517 4.270783 2.795019 29 C 6.490097 5.520763 4.950568 3.765075 2.421810 30 C 5.130568 4.135887 3.768301 2.485931 1.399889 31 C 8.828367 7.727490 6.621906 5.706215 4.230465 32 H 6.304974 7.325803 9.050346 9.461559 10.889507 33 H 5.010988 6.462673 8.797747 8.609914 9.786128 34 H 2.962567 3.079905 4.316043 4.690167 6.019523 35 H 4.885547 5.277286 6.696163 6.245374 6.910404 36 H 1.085143 2.128390 4.478822 3.909783 4.946448 37 H 4.932025 3.482960 1.080076 2.210874 2.943504 38 H 6.288636 4.841016 2.738708 2.738052 2.162304 39 H 8.220192 6.865898 5.072835 4.653786 3.404691 40 H 6.950833 6.156491 5.889948 4.632648 3.404650 41 H 4.480488 3.741656 4.033839 2.677736 2.146991 42 H 2.758370 4.154020 6.488015 6.216876 7.367282 43 H 3.076810 4.111410 6.090100 6.144409 7.430003 26 27 28 29 30 26 C 0.000000 27 C 1.385499 0.000000 28 C 2.408199 1.399635 0.000000 29 C 2.787589 2.425000 1.399015 0.000000 30 C 2.412719 2.787793 2.408279 1.386057 0.000000 31 C 3.720289 2.454083 1.435446 2.454699 3.721193 32 H 11.919406 13.236854 13.612957 12.730821 11.357100 33 H 11.056841 12.181267 12.176321 11.041204 9.793337 34 H 6.990245 8.252180 8.658452 7.906303 6.579222 35 H 8.089188 8.909399 8.703541 7.627810 6.657703 36 H 6.250213 7.318798 7.318958 6.247411 4.960185 37 H 2.923916 4.254136 5.283865 5.303704 4.304035 38 H 1.084356 2.131403 3.384877 3.871783 3.401476 39 H 2.147077 1.083965 2.156788 3.406799 3.871741 40 H 3.871656 3.406926 2.156191 1.084074 2.147689 41 H 3.391951 3.871096 3.392890 2.145205 1.083341 42 H 8.609913 9.730018 9.774228 8.704859 7.438301 43 H 8.498967 9.723570 10.003600 9.119336 7.804312 31 32 33 34 35 31 C 0.000000 32 H 15.022059 0.000000 33 H 13.465081 4.165620 0.000000 34 H 10.046647 5.512312 6.079450 0.000000 35 H 9.808659 7.970379 7.032355 4.190594 0.000000 36 H 8.636669 6.876034 4.876321 3.972013 5.134096 37 H 6.623876 9.745226 9.775801 5.018209 7.497413 38 H 4.583469 11.782913 11.262613 6.929048 8.530634 39 H 2.674934 14.052409 13.153507 9.056158 9.862382 40 H 2.676019 13.196857 11.227997 8.489831 7.721833 41 H 4.597153 10.724817 8.921467 6.142303 5.904456 42 H 11.081857 5.194616 2.573165 4.781403 6.252554 43 H 11.366365 4.810916 3.530134 4.758664 7.315555 36 37 38 39 40 36 H 0.000000 37 H 5.551284 0.000000 38 H 6.588947 2.281074 0.000000 39 H 8.308909 4.708385 2.454778 0.000000 40 H 6.577765 6.321358 4.955820 4.301701 0.000000 41 H 4.180396 4.774909 4.295211 4.955047 2.476678 42 H 2.493516 7.494852 8.824133 10.685844 8.982447 43 H 3.218096 6.969071 8.504714 10.575871 9.574987 41 42 43 41 H 0.000000 42 H 6.643244 0.000000 43 H 7.204043 1.776959 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3249921 0.0642613 0.0618947 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.0087807881 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2862.9746597003 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ 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-94797.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= 36561243. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 601. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2033 783. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 601. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 3254 241. Error on total polarization charges = 0.00838 SCF Done: E(RwB97XD) = -1754.31092692 A.U. after 3 cycles NFock= 3 Conv=0.84D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001528 -0.000000325 0.000000063 2 9 -0.000000179 -0.000002465 -0.000000196 3 9 -0.000001281 0.000001151 0.000000094 4 8 0.000001435 0.000000637 0.000000076 5 1 0.000001698 0.000000596 0.000000205 6 7 0.000000236 0.000001918 0.000000087 7 7 0.000001516 0.000001189 0.000000161 8 7 0.000000514 0.000001764 0.000000201 9 7 0.000000038 -0.000000058 0.000000021 10 7 -0.000001563 -0.000001470 -0.000000318 11 6 0.000001124 0.000001321 0.000000215 12 6 -0.000000140 0.000002084 0.000000146 13 6 0.000000459 0.000001892 0.000000061 14 6 0.000000465 0.000000552 0.000000122 15 6 -0.000000307 0.000000358 0.000000017 16 6 0.000000159 -0.000000901 0.000000072 17 6 -0.000000460 -0.000001539 -0.000000164 18 6 -0.000001555 -0.000001565 -0.000000218 19 6 -0.000001639 -0.000000306 -0.000000268 20 6 -0.000001250 0.000000041 -0.000000071 21 6 0.000000147 0.000000616 -0.000000001 22 6 0.000000441 0.000000172 0.000000116 23 6 0.000001439 -0.000000644 0.000000058 24 6 0.000000477 -0.000000409 0.000000017 25 6 0.000000052 -0.000000647 -0.000000020 26 6 0.000000601 -0.000000937 -0.000000128 27 6 0.000000130 -0.000001371 -0.000000100 28 6 -0.000000756 -0.000001134 -0.000000318 29 6 -0.000001235 -0.000000586 -0.000000298 30 6 -0.000000896 -0.000000638 -0.000000143 31 6 -0.000001420 -0.000001010 0.000000316 32 1 0.000001644 0.000001061 0.000000184 33 1 -0.000000730 0.000002475 0.000000106 34 1 0.000000837 -0.000001014 0.000000053 35 1 -0.000001957 -0.000001908 -0.000000373 36 1 -0.000000508 0.000001106 0.000000042 37 1 0.000001912 -0.000001038 0.000000076 38 1 0.000001290 -0.000001039 0.000000046 39 1 0.000000526 -0.000001413 -0.000000002 40 1 -0.000002077 -0.000000595 -0.000000158 41 1 -0.000001319 -0.000000272 -0.000000102 42 1 -0.000000285 0.000002085 0.000000111 43 1 0.000000889 0.000002267 0.000000212 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002475 RMS 0.000000969 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000430 RMS 0.000000096 Search for a local minimum. Step number 65 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 65 DE= -5.91D-12 DEPred=-1.22D-11 R= 4.86D-01 Trust test= 4.86D-01 RLast= 1.08D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 ITU= -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 -1 -1 0 -1 -1 0 -1 -1 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 ITU= 1 1 -1 1 0 Eigenvalues --- 0.00134 0.00222 0.00421 0.00961 0.01153 Eigenvalues --- 0.01248 0.01539 0.01593 0.01657 0.01813 Eigenvalues --- 0.01860 0.01927 0.01975 0.02039 0.02102 Eigenvalues --- 0.02119 0.02151 0.02159 0.02165 0.02196 Eigenvalues --- 0.02212 0.02222 0.02245 0.02251 0.02394 Eigenvalues --- 0.02465 0.02508 0.02530 0.02596 0.02725 Eigenvalues --- 0.03199 0.03420 0.04976 0.05294 0.05454 Eigenvalues --- 0.05791 0.05910 0.06589 0.06971 0.07218 Eigenvalues --- 0.07908 0.08274 0.09229 0.10191 0.12177 Eigenvalues --- 0.12983 0.15155 0.15849 0.15916 0.15958 Eigenvalues --- 0.15981 0.16001 0.16009 0.16011 0.16111 Eigenvalues --- 0.16590 0.17720 0.18964 0.20422 0.20804 Eigenvalues --- 0.22018 0.22653 0.22892 0.23016 0.23827 Eigenvalues --- 0.23981 0.24241 0.24629 0.24644 0.25000 Eigenvalues --- 0.25030 0.25303 0.25399 0.25994 0.28185 Eigenvalues --- 0.29200 0.29923 0.30441 0.30922 0.32416 Eigenvalues --- 0.33237 0.34114 0.34369 0.34820 0.34988 Eigenvalues --- 0.35166 0.35170 0.35273 0.35383 0.35409 Eigenvalues --- 0.35436 0.35464 0.35618 0.35710 0.35776 Eigenvalues --- 0.35990 0.36134 0.36802 0.40259 0.41938 Eigenvalues --- 0.42213 0.42556 0.44292 0.45827 0.46582 Eigenvalues --- 0.46637 0.47800 0.48241 0.49039 0.50249 Eigenvalues --- 0.50732 0.51276 0.51798 0.52328 0.53621 Eigenvalues --- 0.54786 0.56462 0.56919 0.58208 0.60887 Eigenvalues --- 0.64479 0.68561 1.28368 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 65 64 63 62 61 60 59 58 57 56 RFO step: Lambda=-2.24847939D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.14822 0.85178 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002403 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29304 0.00000 -0.00000 0.00000 -0.00000 3.29304 R2 3.24018 0.00000 -0.00000 0.00000 0.00000 3.24018 R3 2.53678 0.00000 0.00000 -0.00000 0.00000 2.53678 R4 2.55221 0.00000 0.00000 -0.00000 0.00000 2.55221 R5 1.84800 -0.00000 0.00000 -0.00000 0.00000 1.84800 R6 2.60080 -0.00000 -0.00000 0.00000 -0.00000 2.60080 R7 2.55997 0.00000 -0.00000 0.00000 0.00000 2.55997 R8 2.49910 0.00000 0.00000 -0.00000 -0.00000 2.49910 R9 2.55995 0.00000 0.00000 -0.00000 0.00000 2.55995 R10 2.49648 -0.00000 0.00000 -0.00000 0.00000 2.49648 R11 2.53354 -0.00000 0.00000 -0.00000 0.00000 2.53354 R12 2.74557 -0.00000 -0.00000 0.00000 -0.00000 2.74557 R13 2.45942 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0.00000 2.52421 R32 2.79141 0.00000 -0.00000 0.00000 -0.00000 2.79141 R33 2.05062 0.00000 0.00000 -0.00000 0.00000 2.05062 R34 2.58393 -0.00000 0.00000 -0.00000 0.00000 2.58393 R35 2.04105 -0.00000 0.00000 -0.00000 -0.00000 2.04105 R36 2.78904 -0.00000 0.00000 0.00000 0.00000 2.78904 R37 2.64643 -0.00000 -0.00000 0.00000 0.00000 2.64643 R38 2.64541 -0.00000 -0.00000 0.00000 0.00000 2.64541 R39 2.61821 0.00000 -0.00000 -0.00000 -0.00000 2.61821 R40 2.04914 -0.00000 0.00000 -0.00000 -0.00000 2.04914 R41 2.64493 0.00000 0.00000 0.00000 0.00000 2.64493 R42 2.04840 0.00000 0.00000 -0.00000 0.00000 2.04840 R43 2.64376 0.00000 0.00000 0.00000 0.00000 2.64376 R44 2.71260 0.00000 0.00000 -0.00000 0.00000 2.71260 R45 2.61927 0.00000 0.00000 -0.00000 -0.00000 2.61927 R46 2.04860 0.00000 0.00000 -0.00000 0.00000 2.04860 R47 2.04722 -0.00000 0.00000 -0.00000 -0.00000 2.04722 A1 1.55382 -0.00000 -0.00000 0.00000 0.00000 1.55382 A2 1.86579 0.00000 0.00000 -0.00000 0.00000 1.86579 A3 1.79398 -0.00000 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-0.00000 -0.00000 -0.00185 D109 0.00090 -0.00000 0.00000 -0.00000 -0.00000 0.00090 D110 3.14146 0.00000 -0.00000 -0.00000 -0.00000 3.14146 D111 -3.13897 -0.00000 0.00000 -0.00000 -0.00000 -3.13897 D112 0.00159 0.00000 -0.00000 -0.00000 -0.00000 0.00159 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=-5.693737D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.698621 5.255619 7.297028 2 9 0 -1.098344 8.020871 3.889218 3 9 0 3.916398 9.708277 4.006344 4 8 0 3.114785 5.639115 4.848446 5 1 0 3.293422 5.419490 3.912403 6 7 0 5.245573 7.458529 0.932357 7 7 0 4.379167 6.034005 2.446615 8 7 0 4.970324 7.082083 3.068861 9 7 0 2.057545 7.509883 8.469823 10 7 0 -0.507695 9.397690 15.390489 11 6 0 4.568132 6.309406 1.168452 12 6 0 5.475837 7.918189 2.150802 13 6 0 4.955344 7.170360 4.518994 14 6 0 3.553387 6.928332 5.047696 15 6 0 2.441476 8.032682 4.942330 16 6 0 1.081356 7.560693 4.600089 17 6 0 0.136002 8.437683 4.212810 18 6 0 0.376377 9.857402 4.376361 19 6 0 1.664957 10.258636 4.339088 20 6 0 2.680458 9.398548 4.454180 21 6 0 3.101073 7.551031 6.299582 22 6 0 2.320456 6.882262 7.360414 23 6 0 1.044207 5.475817 8.866491 24 6 0 1.333870 6.725486 9.339876 25 6 0 0.939465 7.282818 10.648348 26 6 0 0.403394 6.470793 11.655544 27 6 0 0.027345 7.009763 12.875260 28 6 0 0.189754 8.380485 13.107046 29 6 0 0.730873 9.201245 12.111663 30 6 0 1.101379 8.651352 10.894495 31 6 0 -0.195964 8.943279 14.369975 32 1 0 4.204417 5.657430 0.387762 33 1 0 5.989671 8.831472 2.410314 34 1 0 0.851256 6.506412 4.679736 35 1 0 -0.454239 10.488459 4.687138 36 1 0 3.741209 8.326389 6.707726 37 1 0 0.481624 4.685477 9.341283 38 1 0 0.286159 5.404482 11.497230 39 1 0 -0.385515 6.374018 13.650086 40 1 0 0.857256 10.262454 12.293539 41 1 0 1.520972 9.280576 10.118836 42 1 0 5.341386 8.145042 4.803998 43 1 0 5.601832 6.391960 4.932272 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.204115 0.000000 3 F 5.964335 5.292324 0.000000 4 O 2.854496 4.933898 4.231997 0.000000 5 H 3.745121 5.104443 4.334815 0.977917 0.000000 6 N 7.612012 7.021720 4.034535 4.815213 4.104784 7 N 5.596224 6.002655 4.018356 2.742880 1.924839 8 N 5.649549 6.195405 2.981028 2.948237 2.507544 9 N 2.566316 5.585937 5.311395 4.210927 5.164031 10 N 9.355677 11.598437 12.217521 11.763670 12.728748 11 C 6.848650 6.514648 4.475569 4.012962 3.153745 12 C 6.916667 6.800918 3.013188 4.248061 3.756284 13 C 4.689345 6.145497 2.789846 2.416797 2.489073 14 C 3.361193 4.916738 2.990700 1.376282 1.906063 15 C 3.715981 3.693171 2.420554 2.488237 2.935189 16 C 3.601092 2.338417 3.605844 2.808733 3.154505 17 C 4.698905 1.342407 3.993548 4.136323 4.378246 18 C 5.608479 2.405194 3.562429 5.051306 5.330992 19 C 5.812118 3.584105 2.341495 4.868411 5.123602 20 C 5.119536 4.061591 1.350569 3.804921 4.062284 21 C 2.868918 4.864742 3.252291 2.400294 3.206102 22 C 1.742603 5.003382 4.667245 2.913136 3.869773 23 C 1.714631 5.986742 7.055794 4.523124 5.441060 24 C 2.542986 6.107648 6.634233 4.952253 5.916328 25 C 3.989636 7.098115 7.672105 6.408794 7.374690 26 C 4.706477 8.060632 9.018467 7.374274 8.331491 27 C 6.081682 9.112545 10.053078 8.708657 9.671041 28 C 6.767405 9.314337 9.923390 9.180163 10.146019 29 C 6.299619 8.505758 8.723579 8.433631 9.385957 30 C 4.982918 7.369546 7.515853 7.048553 7.999975 31 C 8.198467 10.559896 11.175937 10.608396 11.573837 32 H 7.360599 6.779773 5.439343 4.591876 3.648235 33 H 7.421577 7.285890 2.759449 4.939696 4.600832 34 H 3.022041 2.592190 4.483357 2.429863 2.781074 35 H 6.231288 2.672179 4.491618 6.023296 6.351349 36 H 3.734845 5.608797 3.039370 3.327278 4.057636 37 H 2.446451 6.583781 8.092451 5.294200 6.157737 38 H 4.433836 8.163590 9.370947 7.229282 8.159256 39 H 6.779069 9.924455 11.073639 9.500582 10.453141 40 H 7.123300 8.915250 8.851161 9.049923 9.981615 41 H 4.918784 6.874287 6.579024 6.601326 7.521262 42 H 5.275766 6.505564 2.260651 3.352521 3.523881 43 H 4.703020 6.973785 3.833535 2.599847 2.704550 6 7 8 9 10 6 N 0.000000 7 N 2.252311 0.000000 8 N 2.186807 1.354668 0.000000 9 N 8.184104 6.621720 6.151234 0.000000 10 N 15.681136 14.238669 13.681858 7.618392 0.000000 11 C 1.354677 1.321081 2.090537 7.813719 15.413237 12 C 1.322467 2.200077 1.340690 7.195933 14.604139 13 C 3.609881 2.432702 1.452894 4.911371 12.369123 14 C 4.481141 2.871822 2.438676 3.779774 11.382595 15 C 4.926712 3.738709 3.287642 3.586632 10.941887 16 C 5.550081 4.224190 4.206875 3.991287 11.060397 17 C 6.150434 5.186671 5.149460 4.761859 11.237280 18 C 6.428439 5.862134 5.524156 5.009352 11.059111 19 C 5.680425 5.366181 4.757039 4.977222 11.295800 20 C 4.769353 4.270372 3.539577 4.481123 11.391540 21 C 5.780531 4.333618 3.761856 2.408442 9.953791 22 C 7.085782 5.394743 5.047688 1.301468 8.877383 23 C 9.194189 7.255918 7.183801 2.306865 7.768658 24 C 9.301890 7.567630 7.257863 1.376944 6.866000 25 C 10.628919 8.981064 8.587009 2.459193 5.390256 26 C 11.807162 10.040017 9.744827 3.736943 4.831834 27 C 13.040868 11.342270 10.981973 4.876444 3.509251 28 C 13.214929 11.691960 11.193965 5.074488 2.595237 29 C 12.181808 10.805305 10.209606 4.228920 3.510462 30 C 10.855477 9.431918 8.869718 2.845390 4.833229 31 C 14.573413 13.098176 12.564623 6.476474 1.159791 32 H 2.150476 2.100290 3.131220 8.565065 16.164014 33 H 2.150119 3.228136 2.129111 7.343423 14.526573 34 H 5.853153 4.201922 4.460160 4.102054 11.177051 35 H 7.467712 6.944345 6.606671 5.430440 10.758920 36 H 6.030853 4.880480 4.037371 2.570290 9.725803 37 H 10.054604 8.034041 8.076845 3.349663 7.731533 38 H 11.850377 9.953022 9.787397 4.090931 5.633239 39 H 13.950840 12.179309 11.880601 5.838994 3.490920 40 H 12.497831 11.280317 10.588992 4.861907 3.493137 41 H 10.078885 8.807524 8.150678 2.478409 5.649737 42 H 3.933203 3.307506 2.068397 4.962390 12.159551 43 H 4.154974 2.793123 2.085035 5.130886 12.479385 11 12 13 14 15 11 C 0.000000 12 C 2.092158 0.000000 13 C 3.480992 2.537418 0.000000 14 C 4.057255 3.614917 1.517758 0.000000 15 C 4.662027 4.124691 2.691161 1.570680 0.000000 16 C 5.049699 5.043637 3.894448 2.590593 1.479808 17 C 5.782859 5.747659 4.992586 3.828014 2.451823 18 C 6.360014 5.892211 5.311072 4.373047 2.813283 19 C 5.837618 4.978865 4.516245 3.893484 2.433465 20 C 4.888979 3.912947 3.184985 2.686305 1.470031 21 C 5.479269 4.794442 2.598793 1.469544 1.584042 22 C 6.612156 6.178157 3.885783 2.621241 2.680530 23 C 8.507216 8.408627 6.088448 4.794682 4.887633 24 C 8.798053 8.382196 6.045982 4.836342 4.719530 25 C 10.197214 9.653530 7.328637 6.190763 5.947855 26 C 11.284954 10.870361 8.493527 7.334538 7.187525 27 C 12.576113 12.063387 9.702482 8.585473 8.354985 28 C 12.883695 12.173564 9.895953 8.853016 8.476662 29 C 11.951617 11.107639 8.922963 7.939291 7.462643 30 C 10.587682 9.804365 7.595618 6.570099 6.132446 31 C 14.279849 13.510304 11.257044 10.248049 9.831875 32 H 1.080203 3.136216 4.463174 4.873809 5.430825 33 H 3.150208 1.079563 2.876744 4.063645 4.431575 34 H 5.116942 5.456681 4.160553 2.759515 2.219742 35 H 7.420907 6.942988 6.348358 5.372669 3.805408 36 H 5.952780 4.892966 2.757006 2.178426 2.211830 37 H 9.280725 9.332503 7.031593 5.735940 5.864775 38 H 11.217747 10.982131 8.579942 7.388733 7.383735 39 H 13.428849 12.998978 10.608288 9.477516 9.304196 40 H 12.375974 11.388677 9.316594 8.419485 7.843590 41 H 9.910723 8.999257 6.899722 5.948128 5.403775 42 H 4.145440 2.666268 1.086398 2.176399 2.905380 43 H 3.904061 3.175189 1.093001 2.120648 3.560887 16 17 18 19 20 16 C 0.000000 17 C 1.346399 0.000000 18 C 2.412866 1.449183 0.000000 19 C 2.772654 2.381075 1.350117 0.000000 20 C 2.440518 2.730526 2.350615 1.335754 0.000000 21 C 2.639627 3.732615 4.054886 3.638281 2.644946 22 C 3.100812 4.135043 4.640633 4.577989 3.861022 23 C 4.748713 5.590549 6.309165 6.614988 6.126469 24 C 4.819431 5.536543 5.946610 6.131936 5.729623 25 C 6.056302 6.587519 6.803188 7.013457 6.773115 26 C 7.171260 7.702885 8.028472 8.334855 8.100396 27 C 8.360199 8.780023 8.970070 9.279180 9.146578 28 C 8.592749 8.894582 8.856691 9.087395 9.061575 29 C 7.696622 7.957937 7.771171 7.899589 7.904230 30 C 6.388231 6.754445 6.668303 6.773060 6.673039 31 C 9.949561 10.175157 10.051642 10.286490 10.334605 32 H 5.578495 6.238012 6.942807 6.575175 5.731855 33 H 5.522821 6.137548 6.035474 4.945717 3.930630 34 H 1.082034 2.111733 3.398041 3.854521 3.429475 35 H 3.307181 2.186105 1.088457 2.159849 3.326935 36 H 3.478972 4.385716 4.370510 3.695246 2.711676 37 H 5.577228 6.363940 7.170100 7.581710 7.136644 38 H 7.269948 7.892125 8.399013 8.758018 8.443328 39 H 9.244585 9.674340 9.935613 10.295113 10.154440 40 H 8.157138 8.315538 7.942104 7.995353 8.094810 41 H 5.797227 6.124521 5.883778 5.863686 5.783308 42 H 4.304753 5.247014 5.269380 4.266093 2.962125 43 H 4.680917 5.880298 6.294737 5.549958 4.219309 21 22 23 24 25 21 C 0.000000 22 C 1.477153 0.000000 23 C 3.889247 2.423875 0.000000 24 C 3.612191 2.217251 1.367359 0.000000 25 C 4.863770 3.588606 2.539929 1.475897 0.000000 26 C 6.093499 4.721502 3.029759 2.508580 1.400429 27 C 7.278758 5.973955 4.411035 3.779783 2.421913 28 C 7.450191 6.309385 5.210517 4.270783 2.795020 29 C 6.490096 5.520763 4.950569 3.765075 2.421810 30 C 5.130567 4.135887 3.768301 2.485931 1.399889 31 C 8.828366 7.727490 6.621907 5.706215 4.230465 32 H 6.304974 7.325803 9.050345 9.461560 10.889509 33 H 5.010980 6.462665 8.797742 8.609906 9.786118 34 H 2.962568 3.079910 4.316049 4.690183 6.019545 35 H 4.885561 5.277309 6.696187 6.245419 6.910468 36 H 1.085143 2.128389 4.478822 3.909780 4.946444 37 H 4.932025 3.482960 1.080076 2.210874 2.943505 38 H 6.288638 4.841017 2.738707 2.738052 2.162304 39 H 8.220193 6.865898 5.072834 4.653786 3.404691 40 H 6.950831 6.156490 5.889949 4.632648 3.404650 41 H 4.480486 3.741655 4.033840 2.677736 2.146991 42 H 2.758373 4.154022 6.488017 6.216873 7.367277 43 H 3.076812 4.111411 6.090102 6.144405 7.429994 26 27 28 29 30 26 C 0.000000 27 C 1.385499 0.000000 28 C 2.408199 1.399635 0.000000 29 C 2.787589 2.425000 1.399015 0.000000 30 C 2.412719 2.787793 2.408279 1.386057 0.000000 31 C 3.720289 2.454083 1.435446 2.454699 3.721193 32 H 11.919406 13.236855 13.612961 12.730827 11.357106 33 H 11.056834 12.181258 12.176309 11.041189 9.793323 34 H 6.990261 8.252200 8.658481 7.906336 6.579253 35 H 8.089243 8.909466 8.703627 7.627907 6.657792 36 H 6.250212 7.318795 7.318951 6.247401 4.960175 37 H 2.923915 4.254136 5.283866 5.303706 4.304037 38 H 1.084356 2.131403 3.384877 3.871783 3.401476 39 H 2.147077 1.083965 2.156788 3.406799 3.871741 40 H 3.871655 3.406926 2.156191 1.084074 2.147689 41 H 3.391951 3.871096 3.392890 2.145205 1.083341 42 H 8.609911 9.730014 9.774219 8.704847 7.438291 43 H 8.498962 9.723561 10.003586 9.119319 7.804296 31 32 33 34 35 31 C 0.000000 32 H 15.022064 0.000000 33 H 13.465068 4.165620 0.000000 34 H 10.046677 5.512304 6.079431 0.000000 35 H 9.808751 7.970355 7.032319 4.190594 0.000000 36 H 8.636662 6.876034 4.876315 3.972013 5.134112 37 H 6.623877 9.745225 9.775796 5.018212 7.497433 38 H 4.583469 11.782911 11.262609 6.929056 8.530672 39 H 2.674934 14.052409 13.153499 9.056175 9.862443 40 H 2.676019 13.196865 11.227980 8.489869 7.721944 41 H 4.597153 10.724825 8.921451 6.142338 5.904556 42 H 11.081847 5.194617 2.573165 4.781403 6.252561 43 H 11.366349 4.810912 3.530143 4.758660 7.315558 36 37 38 39 40 36 H 0.000000 37 H 5.551284 0.000000 38 H 6.588949 2.281071 0.000000 39 H 8.308908 4.708385 2.454778 0.000000 40 H 6.577753 6.321360 4.955820 4.301701 0.000000 41 H 4.180382 4.774911 4.295211 4.955047 2.476678 42 H 2.493519 7.494854 8.824135 10.685841 8.982432 43 H 3.218101 6.969074 8.504714 10.575865 9.574966 41 42 43 41 H 0.000000 42 H 6.643231 0.000000 43 H 7.204025 1.776959 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3249913 0.0642611 0.0618946 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.0081028242 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2862.9739817537 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ 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-94797.chk" B after Tr= -0.000008 0.000005 -0.000004 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36561243. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1780. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2474 1752. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1780. Iteration 1 A^-1*A deviation from orthogonality is 1.79D-15 for 1092 351. Error on total polarization charges = 0.00838 SCF Done: E(RwB97XD) = -1754.31092692 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 0.000001579 -0.000000359 0.000000115 2 9 -0.000000142 -0.000002446 -0.000000163 3 9 -0.000001292 0.000001095 -0.000000084 4 8 0.000001527 0.000000668 0.000000088 5 1 0.000001649 0.000000618 0.000000194 6 7 0.000000399 0.000001852 0.000000079 7 7 0.000001273 0.000001317 0.000000137 8 7 0.000000450 0.000001818 0.000000192 9 7 -0.000000052 0.000000035 -0.000000013 10 7 -0.000001620 -0.000001418 -0.000000226 11 6 0.000001079 0.000001327 0.000000237 12 6 -0.000000004 0.000001981 0.000000117 13 6 0.000000401 0.000001857 0.000000199 14 6 0.000000333 0.000000514 0.000000081 15 6 0.000000001 0.000000316 -0.000000005 16 6 0.000000072 -0.000000879 -0.000000014 17 6 -0.000000588 -0.000001538 -0.000000132 18 6 -0.000001390 -0.000001372 -0.000000164 19 6 -0.000001780 -0.000000462 -0.000000189 20 6 -0.000001327 0.000000160 -0.000000062 21 6 0.000000199 0.000000614 -0.000000020 22 6 0.000000451 0.000000147 0.000000062 23 6 0.000001478 -0.000000647 0.000000025 24 6 0.000000460 -0.000000473 0.000000037 25 6 0.000000070 -0.000000614 -0.000000033 26 6 0.000000584 -0.000000956 -0.000000065 27 6 0.000000154 -0.000001140 -0.000000026 28 6 -0.000000811 -0.000001104 -0.000000192 29 6 -0.000001348 -0.000000684 -0.000000139 30 6 -0.000000899 -0.000000600 -0.000000107 31 6 -0.000001279 -0.000001193 -0.000000094 32 1 0.000001638 0.000001078 0.000000184 33 1 -0.000000696 0.000002453 0.000000121 34 1 0.000000842 -0.000001082 0.000000001 35 1 -0.000001929 -0.000001963 -0.000000282 36 1 -0.000000505 0.000001097 0.000000061 37 1 0.000001919 -0.000001042 0.000000078 38 1 0.000001317 -0.000001067 0.000000046 39 1 0.000000559 -0.000001415 -0.000000042 40 1 -0.000002097 -0.000000620 -0.000000198 41 1 -0.000001323 -0.000000264 -0.000000127 42 1 -0.000000314 0.000002108 0.000000103 43 1 0.000000961 0.000002281 0.000000216 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002453 RMS 0.000000965 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000125 RMS 0.000000026 Search for a local minimum. Step number 66 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 66 DE= -1.23D-11 DEPred=-5.69D-11 R= 2.16D-01 Trust test= 2.16D-01 RLast= 7.74D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 ITU= 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 -1 -1 0 -1 -1 0 -1 ITU= -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 ITU= 1 1 1 -1 1 0 Eigenvalues --- 0.00197 0.00249 0.00328 0.00961 0.01150 Eigenvalues --- 0.01215 0.01539 0.01587 0.01651 0.01814 Eigenvalues --- 0.01860 0.01937 0.01972 0.02043 0.02101 Eigenvalues --- 0.02118 0.02149 0.02158 0.02164 0.02196 Eigenvalues --- 0.02212 0.02222 0.02244 0.02252 0.02386 Eigenvalues --- 0.02459 0.02524 0.02543 0.02591 0.02781 Eigenvalues --- 0.03114 0.03435 0.04941 0.05282 0.05471 Eigenvalues --- 0.05796 0.05862 0.06557 0.06707 0.07229 Eigenvalues --- 0.07890 0.08262 0.09229 0.10145 0.12076 Eigenvalues --- 0.13107 0.15166 0.15851 0.15911 0.15958 Eigenvalues --- 0.15977 0.16001 0.16008 0.16013 0.16113 Eigenvalues --- 0.16555 0.17676 0.18970 0.20505 0.20774 Eigenvalues --- 0.22022 0.22627 0.22889 0.22964 0.23810 Eigenvalues --- 0.23990 0.24260 0.24640 0.24664 0.24997 Eigenvalues --- 0.25022 0.25289 0.25449 0.25992 0.28171 Eigenvalues --- 0.29091 0.30006 0.30421 0.31005 0.32404 Eigenvalues --- 0.33263 0.34114 0.34366 0.34795 0.34993 Eigenvalues --- 0.35154 0.35160 0.35275 0.35369 0.35406 Eigenvalues --- 0.35434 0.35474 0.35622 0.35725 0.35782 Eigenvalues --- 0.35991 0.36138 0.36734 0.40343 0.41888 Eigenvalues --- 0.42158 0.42553 0.44264 0.45824 0.46535 Eigenvalues --- 0.46629 0.47795 0.48172 0.49038 0.50251 Eigenvalues --- 0.50746 0.51284 0.51896 0.52321 0.53552 Eigenvalues --- 0.54840 0.56483 0.56926 0.58251 0.60885 Eigenvalues --- 0.64467 0.68453 1.28381 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 66 65 64 63 62 61 60 59 58 57 RFO step: Lambda=-8.83298214D-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: 0.90165 0.09835 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000743 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29304 0.00000 0.00000 0.00000 0.00000 3.29304 R2 3.24018 -0.00000 -0.00000 -0.00000 -0.00000 3.24018 R3 2.53678 -0.00000 -0.00000 -0.00000 -0.00000 2.53678 R4 2.55221 0.00000 -0.00000 0.00000 0.00000 2.55221 R5 1.84800 -0.00000 -0.00000 -0.00000 -0.00000 1.84800 R6 2.60080 -0.00000 0.00000 -0.00000 -0.00000 2.60080 R7 2.55997 0.00000 -0.00000 0.00000 0.00000 2.55997 R8 2.49910 0.00000 0.00000 0.00000 0.00000 2.49910 R9 2.55995 0.00000 -0.00000 0.00000 0.00000 2.55995 R10 2.49648 -0.00000 -0.00000 -0.00000 -0.00000 2.49648 R11 2.53354 -0.00000 -0.00000 0.00000 0.00000 2.53354 R12 2.74557 -0.00000 0.00000 -0.00000 -0.00000 2.74557 R13 2.45942 -0.00000 -0.00000 -0.00000 -0.00000 2.45942 R14 2.60205 -0.00000 0.00000 -0.00000 -0.00000 2.60205 R15 2.19169 -0.00000 0.00000 -0.00000 -0.00000 2.19169 R16 2.04129 -0.00000 -0.00000 -0.00000 -0.00000 2.04129 R17 2.04008 0.00000 0.00000 0.00000 0.00000 2.04008 R18 2.86815 -0.00000 -0.00000 0.00000 0.00000 2.86815 R19 2.05300 -0.00000 0.00000 -0.00000 -0.00000 2.05300 R20 2.06547 0.00000 0.00000 0.00000 0.00000 2.06547 R21 2.96815 0.00000 -0.00000 0.00000 0.00000 2.96816 R22 2.77703 -0.00000 0.00000 -0.00000 -0.00000 2.77703 R23 2.79643 0.00000 0.00000 -0.00000 0.00000 2.79643 R24 2.77796 -0.00000 0.00000 -0.00000 -0.00000 2.77796 R25 2.99340 0.00000 0.00000 0.00000 0.00000 2.99340 R26 2.54433 0.00000 -0.00000 0.00000 0.00000 2.54433 R27 2.04475 0.00000 0.00000 0.00000 0.00000 2.04475 R28 2.73856 0.00000 0.00000 -0.00000 -0.00000 2.73856 R29 2.55135 -0.00000 -0.00000 0.00000 0.00000 2.55135 R30 2.05689 -0.00000 -0.00000 0.00000 -0.00000 2.05689 R31 2.52421 0.00000 -0.00000 0.00000 0.00000 2.52421 R32 2.79141 0.00000 0.00000 0.00000 0.00000 2.79141 R33 2.05062 0.00000 -0.00000 0.00000 0.00000 2.05062 R34 2.58393 -0.00000 -0.00000 -0.00000 -0.00000 2.58393 R35 2.04105 -0.00000 0.00000 -0.00000 -0.00000 2.04105 R36 2.78904 0.00000 -0.00000 -0.00000 -0.00000 2.78904 R37 2.64643 -0.00000 -0.00000 -0.00000 -0.00000 2.64643 R38 2.64541 -0.00000 -0.00000 -0.00000 -0.00000 2.64541 R39 2.61821 0.00000 0.00000 0.00000 0.00000 2.61821 R40 2.04914 0.00000 0.00000 0.00000 0.00000 2.04914 R41 2.64493 -0.00000 -0.00000 0.00000 0.00000 2.64493 R42 2.04840 0.00000 -0.00000 0.00000 0.00000 2.04840 R43 2.64376 0.00000 -0.00000 0.00000 0.00000 2.64376 R44 2.71260 0.00000 -0.00000 0.00000 0.00000 2.71260 R45 2.61927 0.00000 0.00000 0.00000 0.00000 2.61927 R46 2.04860 -0.00000 -0.00000 0.00000 0.00000 2.04860 R47 2.04722 0.00000 0.00000 0.00000 0.00000 2.04722 A1 1.55382 -0.00000 -0.00000 -0.00000 -0.00000 1.55382 A2 1.86579 0.00000 -0.00000 0.00000 0.00000 1.86579 A3 1.79398 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0.00090 0.00000 0.00000 0.00000 0.00000 0.00090 D110 3.14146 -0.00000 0.00000 -0.00000 0.00000 3.14146 D111 -3.13897 0.00000 0.00000 0.00000 0.00000 -3.13897 D112 0.00159 -0.00000 0.00000 -0.00000 -0.00000 0.00159 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000030 0.000006 NO RMS Displacement 0.000007 0.000004 NO Predicted change in Energy=-1.713059D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.698632 5.255614 7.297031 2 9 0 -1.098344 8.020879 3.889233 3 9 0 3.916401 9.708276 4.006346 4 8 0 3.114785 5.639113 4.848443 5 1 0 3.293420 5.419489 3.912400 6 7 0 5.245566 7.458530 0.932353 7 7 0 4.379164 6.034004 2.446611 8 7 0 4.970321 7.082082 3.068858 9 7 0 2.057548 7.509881 8.469822 10 7 0 -0.507708 9.397695 15.390481 11 6 0 4.568127 6.309407 1.168448 12 6 0 5.475832 7.918189 2.150799 13 6 0 4.955345 7.170357 4.518990 14 6 0 3.553388 6.928329 5.047695 15 6 0 2.441480 8.032682 4.942334 16 6 0 1.081357 7.560696 4.600097 17 6 0 0.136004 8.437688 4.212822 18 6 0 0.376382 9.857407 4.376372 19 6 0 1.664962 10.258638 4.339096 20 6 0 2.680462 9.398548 4.454184 21 6 0 3.101080 7.551028 6.299583 22 6 0 2.320462 6.882259 7.360415 23 6 0 1.044215 5.475813 8.866493 24 6 0 1.333873 6.725484 9.339876 25 6 0 0.939465 7.282817 10.648346 26 6 0 0.403397 6.470793 11.655544 27 6 0 0.027345 7.009764 12.875258 28 6 0 0.189747 8.380487 13.107041 29 6 0 0.730862 9.201247 12.111655 30 6 0 1.101372 8.651353 10.894490 31 6 0 -0.195974 8.943283 14.369968 32 1 0 4.204410 5.657431 0.387759 33 1 0 5.989665 8.831472 2.410310 34 1 0 0.851256 6.506415 4.679745 35 1 0 -0.454232 10.488465 4.687151 36 1 0 3.741218 8.326383 6.707728 37 1 0 0.481632 4.685472 9.341285 38 1 0 0.286168 5.404480 11.497233 39 1 0 -0.385512 6.374019 13.650086 40 1 0 0.857240 10.262457 12.293528 41 1 0 1.520962 9.280577 10.118829 42 1 0 5.341388 8.145038 4.803995 43 1 0 5.601833 6.391956 4.932266 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.204119 0.000000 3 F 5.964337 5.292325 0.000000 4 O 2.854496 4.933898 4.231997 0.000000 5 H 3.745122 5.104445 4.334815 0.977917 0.000000 6 N 7.612011 7.021722 4.034534 4.815212 4.104783 7 N 5.596224 6.002660 4.018357 2.742880 1.924839 8 N 5.649548 6.195406 2.981028 2.948236 2.507543 9 N 2.566316 5.585926 5.311393 4.210928 5.164031 10 N 9.355677 11.598412 12.217518 11.763671 12.728749 11 C 6.848650 6.514653 4.475569 4.012961 3.153744 12 C 6.916665 6.800919 3.013186 4.248060 3.756283 13 C 4.689343 6.145498 2.789846 2.416797 2.489073 14 C 3.361192 4.916738 2.990701 1.376282 1.906063 15 C 3.715983 3.693172 2.420554 2.488238 2.935191 16 C 3.601095 2.338417 3.605845 2.808733 3.154507 17 C 4.698909 1.342407 3.993549 4.136323 4.378248 18 C 5.608484 2.405194 3.562429 5.051307 5.330994 19 C 5.812122 3.584105 2.341495 4.868411 5.123603 20 C 5.119538 4.061591 1.350569 3.804921 4.062284 21 C 2.868918 4.864741 3.252292 2.400294 3.206102 22 C 1.742603 5.003378 4.667245 2.913136 3.869774 23 C 1.714631 5.986738 7.055794 4.523124 5.441060 24 C 2.542986 6.107637 6.634232 4.952254 5.916328 25 C 3.989636 7.098099 7.672103 6.408795 7.374691 26 C 4.706477 8.060619 9.018466 7.374276 8.331492 27 C 6.081682 9.112528 10.053076 8.708659 9.671042 28 C 6.767405 9.314315 9.923387 9.180164 10.146020 29 C 6.299619 8.505733 8.723576 8.433632 9.385957 30 C 4.982918 7.369523 7.515850 7.048553 7.999975 31 C 8.198467 10.559872 11.175934 10.608397 11.573838 32 H 7.360600 6.779780 5.439344 4.591876 3.648234 33 H 7.421575 7.285887 2.759445 4.939695 4.600830 34 H 3.022042 2.592190 4.483357 2.429863 2.781078 35 H 6.231295 2.672178 4.491618 6.023297 6.351351 36 H 3.734844 5.608797 3.039372 3.327278 4.057636 37 H 2.446451 6.583778 8.092451 5.294200 6.157737 38 H 4.433837 8.163582 9.370947 7.229283 8.159258 39 H 6.779069 9.924440 11.073637 9.500583 10.453143 40 H 7.123300 8.915221 8.851157 9.049924 9.981615 41 H 4.918784 6.874261 6.579020 6.601326 7.521262 42 H 5.275763 6.505563 2.260650 3.352521 3.523880 43 H 4.703017 6.973786 3.833535 2.599848 2.704550 6 7 8 9 10 6 N 0.000000 7 N 2.252311 0.000000 8 N 2.186807 1.354668 0.000000 9 N 8.184103 6.621721 6.151234 0.000000 10 N 15.681135 14.238669 13.681859 7.618392 0.000000 11 C 1.354677 1.321081 2.090537 7.813719 15.413236 12 C 1.322467 2.200077 1.340690 7.195932 14.604139 13 C 3.609881 2.432702 1.452894 4.911373 12.369127 14 C 4.481141 2.871822 2.438675 3.779774 11.382596 15 C 4.926713 3.738712 3.287642 3.586628 10.941881 16 C 5.550083 4.224195 4.206876 3.991279 11.060383 17 C 6.150436 5.186676 5.149461 4.761849 11.237261 18 C 6.428440 5.862137 5.524156 5.009344 11.059093 19 C 5.680425 5.366184 4.757039 4.977217 11.295788 20 C 4.769353 4.270374 3.539577 4.481120 11.391532 21 C 5.780530 4.333619 3.761856 2.408442 9.953791 22 C 7.085782 5.394744 5.047687 1.301468 8.877383 23 C 9.194188 7.255918 7.183800 2.306865 7.768658 24 C 9.301889 7.567631 7.257863 1.376944 6.866000 25 C 10.628918 8.981065 8.587010 2.459193 5.390256 26 C 11.807161 10.040018 9.744827 3.736943 4.831834 27 C 13.040867 11.342271 10.981973 4.876444 3.509251 28 C 13.214928 11.691961 11.193965 5.074488 2.595237 29 C 12.181807 10.805305 10.209606 4.228920 3.510462 30 C 10.855475 9.431919 8.869718 2.845390 4.833229 31 C 14.573412 13.098176 12.564624 6.476474 1.159791 32 H 2.150476 2.100290 3.131220 8.565065 16.164013 33 H 2.150119 3.228136 2.129111 7.343421 14.526572 34 H 5.853156 4.201928 4.460163 4.102045 11.177037 35 H 7.467712 6.944348 6.606671 5.430433 10.758899 36 H 6.030853 4.880481 4.037370 2.570292 9.725805 37 H 10.054604 8.034041 8.076844 3.349663 7.731533 38 H 11.850377 9.953023 9.787397 4.090931 5.633239 39 H 13.950840 12.179310 11.880601 5.838994 3.490920 40 H 12.497829 11.280317 10.588993 4.861907 3.493138 41 H 10.078883 8.807524 8.150679 2.478409 5.649737 42 H 3.933203 3.307506 2.068397 4.962391 12.159555 43 H 4.154974 2.793122 2.085035 5.130889 12.479392 11 12 13 14 15 11 C 0.000000 12 C 2.092157 0.000000 13 C 3.480992 2.537418 0.000000 14 C 4.057255 3.614917 1.517758 0.000000 15 C 4.662029 4.124690 2.691160 1.570680 0.000000 16 C 5.049703 5.043637 3.894448 2.590593 1.479808 17 C 5.782863 5.747659 4.992587 3.828015 2.451823 18 C 6.360016 5.892210 5.311072 4.373047 2.813283 19 C 5.837620 4.978863 4.516245 3.893485 2.433466 20 C 4.888981 3.912945 3.184985 2.686305 1.470031 21 C 5.479269 4.794441 2.598792 1.469543 1.584042 22 C 6.612156 6.178156 3.885782 2.621240 2.680529 23 C 8.507216 8.408626 6.088448 4.794681 4.887633 24 C 8.798053 8.382195 6.045983 4.836342 4.719527 25 C 10.197214 9.653530 7.328639 6.190763 5.947850 26 C 11.284955 10.870361 8.493528 7.334538 7.187522 27 C 12.576112 12.063386 9.702484 8.585474 8.354981 28 C 12.883694 12.173563 9.895956 8.853016 8.476656 29 C 11.951616 11.107639 8.922967 7.939291 7.462636 30 C 10.587681 9.804365 7.595621 6.570099 6.132439 31 C 14.279849 13.510303 11.257047 10.248049 9.831869 32 H 1.080203 3.136216 4.463174 4.873810 5.430828 33 H 3.150208 1.079563 2.876744 4.063644 4.431572 34 H 5.116947 5.456682 4.160554 2.759514 2.219742 35 H 7.420909 6.942987 6.348358 5.372670 3.805409 36 H 5.952780 4.892965 2.757005 2.178426 2.211830 37 H 9.280725 9.332502 7.031592 5.735940 5.864775 38 H 11.217747 10.982130 8.579942 7.388733 7.383733 39 H 13.428849 12.998977 10.608290 9.477516 9.304192 40 H 12.375973 11.388677 9.316598 8.419485 7.843582 41 H 9.910721 8.999256 6.899726 5.948128 5.403767 42 H 4.145440 2.666268 1.086398 2.176399 2.905379 43 H 3.904061 3.175189 1.093001 2.120648 3.560887 16 17 18 19 20 16 C 0.000000 17 C 1.346399 0.000000 18 C 2.412866 1.449183 0.000000 19 C 2.772654 2.381075 1.350117 0.000000 20 C 2.440518 2.730526 2.350615 1.335755 0.000000 21 C 2.639626 3.732615 4.054886 3.638282 2.644947 22 C 3.100808 4.135040 4.640632 4.577989 3.861021 23 C 4.748710 5.590546 6.309164 6.614988 6.126469 24 C 4.819424 5.536534 5.946604 6.131932 5.729620 25 C 6.056291 6.587506 6.803178 7.013451 6.773110 26 C 7.171252 7.702875 8.028463 8.334850 8.100392 27 C 8.360189 8.780010 8.970059 9.279172 9.146573 28 C 8.592736 8.894565 8.856675 9.087385 9.061569 29 C 7.696607 7.957917 7.771152 7.899576 7.904222 30 C 6.388217 6.754426 6.668286 6.773049 6.673032 31 C 9.949548 10.175138 10.051625 10.286478 10.334598 32 H 5.578501 6.238018 6.942812 6.575178 5.731858 33 H 5.522819 6.137545 6.035469 4.945712 3.930626 34 H 1.082034 2.111733 3.398041 3.854521 3.429475 35 H 3.307181 2.186105 1.088457 2.159849 3.326936 36 H 3.478971 4.385716 4.370512 3.695248 2.711678 37 H 5.577225 6.363939 7.170100 7.581711 7.136644 38 H 7.269943 7.892119 8.399009 8.758016 8.443326 39 H 9.244577 9.674329 9.935604 10.295107 10.154436 40 H 8.157121 8.315514 7.942081 7.995338 8.094800 41 H 5.797210 6.124499 5.883758 5.863672 5.783300 42 H 4.304752 5.247014 5.269379 4.266092 2.962124 43 H 4.680918 5.880299 6.294737 5.549958 4.219309 21 22 23 24 25 21 C 0.000000 22 C 1.477153 0.000000 23 C 3.889246 2.423875 0.000000 24 C 3.612191 2.217251 1.367359 0.000000 25 C 4.863770 3.588606 2.539929 1.475897 0.000000 26 C 6.093498 4.721501 3.029759 2.508580 1.400429 27 C 7.278758 5.973955 4.411035 3.779783 2.421913 28 C 7.450191 6.309385 5.210517 4.270783 2.795020 29 C 6.490096 5.520763 4.950569 3.765075 2.421810 30 C 5.130567 4.135887 3.768301 2.485931 1.399889 31 C 8.828366 7.727490 6.621907 5.706215 4.230465 32 H 6.304975 7.325804 9.050346 9.461560 10.889509 33 H 5.010978 6.462664 8.797740 8.609905 9.786117 34 H 2.962566 3.079905 4.316044 4.690174 6.019533 35 H 4.885562 5.277309 6.696187 6.245414 6.910457 36 H 1.085143 2.128390 4.478822 3.909781 4.946445 37 H 4.932025 3.482960 1.080076 2.210874 2.943505 38 H 6.288638 4.841017 2.738707 2.738052 2.162304 39 H 8.220192 6.865898 5.072835 4.653786 3.404691 40 H 6.950831 6.156490 5.889949 4.632648 3.404650 41 H 4.480486 3.741655 4.033840 2.677736 2.146991 42 H 2.758371 4.154021 6.488016 6.216874 7.367278 43 H 3.076812 4.111411 6.090102 6.144408 7.429999 26 27 28 29 30 26 C 0.000000 27 C 1.385499 0.000000 28 C 2.408199 1.399635 0.000000 29 C 2.787589 2.425000 1.399015 0.000000 30 C 2.412719 2.787793 2.408279 1.386057 0.000000 31 C 3.720289 2.454083 1.435446 2.454699 3.721193 32 H 11.919406 13.236855 13.612960 12.730826 11.357104 33 H 11.056833 12.181257 12.176308 11.041188 9.793322 34 H 6.990252 8.252189 8.658467 7.906321 6.579238 35 H 8.089235 8.909454 8.703609 7.627886 6.657773 36 H 6.250212 7.318796 7.318953 6.247404 4.960178 37 H 2.923916 4.254136 5.283866 5.303705 4.304036 38 H 1.084356 2.131403 3.384877 3.871783 3.401476 39 H 2.147077 1.083965 2.156788 3.406799 3.871741 40 H 3.871656 3.406927 2.156191 1.084074 2.147689 41 H 3.391951 3.871096 3.392890 2.145205 1.083341 42 H 8.609912 9.730015 9.774222 8.704851 7.438294 43 H 8.498966 9.723566 10.003593 9.119326 7.804303 31 32 33 34 35 31 C 0.000000 32 H 15.022063 0.000000 33 H 13.465067 4.165620 0.000000 34 H 10.046663 5.512310 6.079430 0.000000 35 H 9.808732 7.970359 7.032314 4.190594 0.000000 36 H 8.636664 6.876035 4.876313 3.972012 5.134114 37 H 6.623877 9.745225 9.775794 5.018208 7.497435 38 H 4.583469 11.782913 11.262607 6.929050 8.530669 39 H 2.674934 14.052409 13.153498 9.056166 9.862433 40 H 2.676019 13.196862 11.227979 8.489852 7.721918 41 H 4.597153 10.724822 8.921450 6.142322 5.904533 42 H 11.081851 5.194617 2.573165 4.781402 6.252561 43 H 11.366356 4.810911 3.530144 4.758661 7.315559 36 37 38 39 40 36 H 0.000000 37 H 5.551284 0.000000 38 H 6.588949 2.281072 0.000000 39 H 8.308908 4.708385 2.454778 0.000000 40 H 6.577757 6.321359 4.955820 4.301701 0.000000 41 H 4.180387 4.774910 4.295211 4.955047 2.476678 42 H 2.493517 7.494853 8.824134 10.685842 8.982436 43 H 3.218099 6.969074 8.504716 10.575869 9.574974 41 42 43 41 H 0.000000 42 H 6.643235 0.000000 43 H 7.204032 1.776959 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3249915 0.0642612 0.0618947 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.0083405543 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2862.9742194788 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ 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-94797.chk" B after Tr= 0.000002 -0.000000 0.000001 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36561243. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1314. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 3338 1234. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 617. Iteration 1 A^-1*A deviation from orthogonality is 2.39D-15 for 2506 1732. Error on total polarization charges = 0.00838 SCF Done: E(RwB97XD) = -1754.31092692 A.U. after 2 cycles NFock= 2 Conv=0.79D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001525 -0.000000287 0.000000106 2 9 -0.000000057 -0.000002431 -0.000000151 3 9 -0.000001336 0.000001055 -0.000000027 4 8 0.000001471 0.000000614 0.000000149 5 1 0.000001657 0.000000609 0.000000170 6 7 0.000000411 0.000001804 0.000000126 7 7 0.000001239 0.000001335 0.000000144 8 7 0.000000469 0.000001774 0.000000118 9 7 0.000000053 0.000000010 0.000000050 10 7 -0.000001584 -0.000001429 -0.000000210 11 6 0.000001117 0.000001297 0.000000215 12 6 0.000000016 0.000002073 0.000000165 13 6 0.000000375 0.000001860 0.000000144 14 6 0.000000471 0.000000677 0.000000095 15 6 -0.000000079 0.000000245 0.000000093 16 6 0.000000088 -0.000000909 -0.000000046 17 6 -0.000000674 -0.000001513 -0.000000244 18 6 -0.000001431 -0.000001351 -0.000000219 19 6 -0.000001728 -0.000000665 -0.000000157 20 6 -0.000001250 0.000000369 -0.000000105 21 6 0.000000102 0.000000623 0.000000046 22 6 0.000000449 0.000000141 -0.000000016 23 6 0.000001405 -0.000000640 0.000000057 24 6 0.000000447 -0.000000520 0.000000036 25 6 0.000000059 -0.000000633 -0.000000046 26 6 0.000000543 -0.000000945 -0.000000044 27 6 0.000000122 -0.000001165 -0.000000063 28 6 -0.000000796 -0.000001079 -0.000000153 29 6 -0.000001287 -0.000000715 -0.000000132 30 6 -0.000000885 -0.000000563 -0.000000102 31 6 -0.000001295 -0.000001199 -0.000000128 32 1 0.000001630 0.000001069 0.000000180 33 1 -0.000000679 0.000002437 0.000000095 34 1 0.000000844 -0.000001109 -0.000000004 35 1 -0.000001930 -0.000001951 -0.000000253 36 1 -0.000000497 0.000001095 0.000000036 37 1 0.000001925 -0.000001036 0.000000078 38 1 0.000001277 -0.000001058 0.000000024 39 1 0.000000533 -0.000001406 -0.000000053 40 1 -0.000002051 -0.000000624 -0.000000178 41 1 -0.000001294 -0.000000274 -0.000000107 42 1 -0.000000298 0.000002121 0.000000104 43 1 0.000000921 0.000002294 0.000000207 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002437 RMS 0.000000960 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 0.000000068 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 67 DE= -2.96D-11 DEPred=-1.71D-12 R= 1.73D+01 Trust test= 1.73D+01 RLast= 2.17D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 ITU= -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 -1 -1 0 -1 -1 0 ITU= -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 ITU= 1 1 1 1 -1 1 0 Eigenvalues --- 0.00136 0.00192 0.00353 0.00948 0.01152 Eigenvalues --- 0.01251 0.01540 0.01592 0.01666 0.01813 Eigenvalues --- 0.01861 0.01958 0.01980 0.02039 0.02102 Eigenvalues --- 0.02120 0.02152 0.02160 0.02166 0.02196 Eigenvalues --- 0.02212 0.02222 0.02242 0.02252 0.02389 Eigenvalues --- 0.02464 0.02523 0.02542 0.02595 0.02764 Eigenvalues --- 0.03191 0.03436 0.04995 0.05262 0.05595 Eigenvalues --- 0.05861 0.05985 0.06596 0.06915 0.07275 Eigenvalues --- 0.07912 0.08275 0.09238 0.10177 0.12157 Eigenvalues --- 0.13043 0.15321 0.15850 0.15939 0.15965 Eigenvalues --- 0.15983 0.16001 0.16009 0.16017 0.16114 Eigenvalues --- 0.16618 0.17791 0.18991 0.20537 0.20801 Eigenvalues --- 0.22020 0.22752 0.22919 0.23029 0.23814 Eigenvalues --- 0.23982 0.24244 0.24633 0.24701 0.24981 Eigenvalues --- 0.25029 0.25270 0.25452 0.25994 0.28170 Eigenvalues --- 0.29236 0.30133 0.30481 0.31012 0.32528 Eigenvalues --- 0.33284 0.34088 0.34394 0.34827 0.34992 Eigenvalues --- 0.35167 0.35181 0.35279 0.35380 0.35409 Eigenvalues --- 0.35439 0.35482 0.35619 0.35700 0.35784 Eigenvalues --- 0.35991 0.36143 0.36802 0.40358 0.41922 Eigenvalues --- 0.42185 0.42555 0.44356 0.45826 0.46561 Eigenvalues --- 0.46676 0.47905 0.48334 0.49097 0.50299 Eigenvalues --- 0.50664 0.51251 0.52076 0.52328 0.53578 Eigenvalues --- 0.54819 0.56474 0.56975 0.58219 0.60933 Eigenvalues --- 0.64489 0.68506 1.28418 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 67 66 65 64 63 62 61 60 59 58 RFO step: Lambda=-1.29876749D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.14728 0.85272 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000739 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29304 0.00000 -0.00000 0.00000 -0.00000 3.29304 R2 3.24018 0.00000 0.00000 -0.00000 0.00000 3.24018 R3 2.53678 -0.00000 0.00000 -0.00000 -0.00000 2.53678 R4 2.55221 0.00000 -0.00000 -0.00000 -0.00000 2.55221 R5 1.84800 0.00000 0.00000 -0.00000 0.00000 1.84800 R6 2.60080 -0.00000 0.00000 -0.00000 0.00000 2.60080 R7 2.55997 0.00000 -0.00000 0.00000 -0.00000 2.55997 R8 2.49910 0.00000 -0.00000 0.00000 0.00000 2.49910 R9 2.55995 0.00000 -0.00000 -0.00000 -0.00000 2.55995 R10 2.49648 -0.00000 0.00000 -0.00000 0.00000 2.49648 R11 2.53354 0.00000 -0.00000 -0.00000 -0.00000 2.53354 R12 2.74557 0.00000 0.00000 0.00000 0.00000 2.74557 R13 2.45942 0.00000 0.00000 0.00000 0.00000 2.45942 R14 2.60205 -0.00000 0.00000 -0.00000 -0.00000 2.60205 R15 2.19169 -0.00000 0.00000 -0.00000 -0.00000 2.19169 R16 2.04129 0.00000 0.00000 -0.00000 0.00000 2.04129 R17 2.04008 0.00000 -0.00000 0.00000 0.00000 2.04008 R18 2.86815 0.00000 -0.00000 -0.00000 -0.00000 2.86815 R19 2.05300 0.00000 0.00000 0.00000 0.00000 2.05300 R20 2.06547 -0.00000 -0.00000 0.00000 0.00000 2.06547 R21 2.96816 -0.00000 -0.00000 -0.00000 -0.00000 2.96815 R22 2.77703 -0.00000 0.00000 0.00000 0.00000 2.77704 R23 2.79643 0.00000 -0.00000 0.00000 0.00000 2.79643 R24 2.77796 0.00000 0.00000 0.00000 0.00000 2.77796 R25 2.99340 0.00000 -0.00000 -0.00000 -0.00000 2.99340 R26 2.54433 0.00000 -0.00000 -0.00000 -0.00000 2.54433 R27 2.04475 0.00000 -0.00000 0.00000 0.00000 2.04475 R28 2.73856 -0.00000 0.00000 0.00000 0.00000 2.73856 R29 2.55135 0.00000 -0.00000 -0.00000 -0.00000 2.55135 R30 2.05689 0.00000 0.00000 -0.00000 -0.00000 2.05689 R31 2.52421 -0.00000 -0.00000 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0.00000 -0.00185 D109 0.00090 -0.00000 -0.00000 -0.00000 -0.00000 0.00090 D110 3.14146 0.00000 -0.00000 -0.00000 -0.00000 3.14146 D111 -3.13897 -0.00000 -0.00000 -0.00000 -0.00000 -3.13897 D112 0.00159 0.00000 0.00000 -0.00000 -0.00000 0.00159 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000036 0.000006 NO RMS Displacement 0.000007 0.000004 NO Predicted change in Energy=-1.105163D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.698624 5.255617 7.297028 2 9 0 -1.098348 8.020871 3.889229 3 9 0 3.916393 9.708276 4.006336 4 8 0 3.114786 5.639114 4.848444 5 1 0 3.293422 5.419490 3.912401 6 7 0 5.245579 7.458528 0.932356 7 7 0 4.379165 6.034008 2.446613 8 7 0 4.970324 7.082084 3.068860 9 7 0 2.057545 7.509882 8.469822 10 7 0 -0.507696 9.397693 15.390486 11 6 0 4.568134 6.309408 1.168450 12 6 0 5.475842 7.918188 2.150802 13 6 0 4.955344 7.170361 4.518993 14 6 0 3.553387 6.928331 5.047695 15 6 0 2.441476 8.032681 4.942330 16 6 0 1.081355 7.560692 4.600092 17 6 0 0.135999 8.437682 4.212818 18 6 0 0.376374 9.857401 4.376370 19 6 0 1.664954 10.258634 4.339093 20 6 0 2.680456 9.398546 4.454179 21 6 0 3.101075 7.551030 6.299581 22 6 0 2.320457 6.882261 7.360413 23 6 0 1.044209 5.475816 8.866491 24 6 0 1.333870 6.725486 9.339875 25 6 0 0.939465 7.282818 10.648346 26 6 0 0.403390 6.470795 11.655542 27 6 0 0.027342 7.009765 12.875258 28 6 0 0.189753 8.380486 13.107044 29 6 0 0.730874 9.201246 12.111661 30 6 0 1.101381 8.651352 10.894494 31 6 0 -0.195965 8.943282 14.369972 32 1 0 4.204418 5.657433 0.387760 33 1 0 5.989678 8.831469 2.410315 34 1 0 0.851256 6.506410 4.679738 35 1 0 -0.454240 10.488458 4.687152 36 1 0 3.741210 8.326388 6.707726 37 1 0 0.481626 4.685475 9.341283 38 1 0 0.286154 5.404483 11.497228 39 1 0 -0.385520 6.374021 13.650083 40 1 0 0.857259 10.262454 12.293537 41 1 0 1.520975 9.280575 10.118835 42 1 0 5.341384 8.145044 4.803997 43 1 0 5.601833 6.391962 4.932271 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.204112 0.000000 3 F 5.964337 5.292323 0.000000 4 O 2.854496 4.933899 4.231997 0.000000 5 H 3.745122 5.104445 4.334813 0.977917 0.000000 6 N 7.612014 7.021734 4.034532 4.815215 4.104786 7 N 5.596224 6.002659 4.018350 2.742880 1.924839 8 N 5.649549 6.195410 2.981026 2.948237 2.507545 9 N 2.566316 5.585929 5.311398 4.210928 5.164031 10 N 9.355678 11.598424 12.217524 11.763671 12.728749 11 C 6.848652 6.514658 4.475563 4.012963 3.153746 12 C 6.916669 6.800930 3.013188 4.248063 3.756286 13 C 4.689344 6.145499 2.789847 2.416797 2.489074 14 C 3.361193 4.916739 2.990701 1.376282 1.906063 15 C 3.715981 3.693172 2.420554 2.488237 2.935188 16 C 3.601091 2.338417 3.605844 2.808734 3.154505 17 C 4.698903 1.342407 3.993547 4.136324 4.378248 18 C 5.608476 2.405194 3.562429 5.051307 5.330993 19 C 5.812116 3.584104 2.341495 4.868411 5.123601 20 C 5.119536 4.061591 1.350569 3.804921 4.062283 21 C 2.868918 4.864740 3.252295 2.400294 3.206102 22 C 1.742603 5.003377 4.667248 2.913136 3.869774 23 C 1.714631 5.986735 7.055796 4.523125 5.441060 24 C 2.542986 6.107639 6.634236 4.952254 5.916328 25 C 3.989636 7.098103 7.672108 6.408795 7.374691 26 C 4.706477 8.060619 9.018471 7.374276 8.331492 27 C 6.081682 9.112531 10.053081 8.708659 9.671042 28 C 6.767405 9.314324 9.923394 9.180164 10.146020 29 C 6.299620 8.505747 8.723583 8.433631 9.385957 30 C 4.982918 7.369536 7.515857 7.048553 7.999975 31 C 8.198467 10.559882 11.175941 10.608397 11.573838 32 H 7.360601 6.779783 5.439336 4.591877 3.648236 33 H 7.421579 7.285902 2.759453 4.939698 4.600833 34 H 3.022040 2.592190 4.483356 2.429863 2.781075 35 H 6.231284 2.672179 4.491618 6.023297 6.351350 36 H 3.734845 5.608796 3.039376 3.327278 4.057636 37 H 2.446451 6.583773 8.092453 5.294200 6.157737 38 H 4.433837 8.163577 9.370951 7.229283 8.159258 39 H 6.779070 9.924440 11.073643 9.500583 10.453143 40 H 7.123300 8.915239 8.851164 9.049924 9.981615 41 H 4.918784 6.874279 6.579027 6.601326 7.521262 42 H 5.275765 6.505565 2.260653 3.352521 3.523881 43 H 4.703020 6.973787 3.833536 2.599848 2.704552 6 7 8 9 10 6 N 0.000000 7 N 2.252311 0.000000 8 N 2.186807 1.354668 0.000000 9 N 8.184106 6.621720 6.151234 0.000000 10 N 15.681137 14.238668 13.681858 7.618392 0.000000 11 C 1.354677 1.321081 2.090537 7.813720 15.413237 12 C 1.322467 2.200077 1.340690 7.195935 14.604140 13 C 3.609881 2.432702 1.452894 4.911371 12.369123 14 C 4.481143 2.871821 2.438676 3.779774 11.382595 15 C 4.926716 3.738708 3.287642 3.586631 10.941885 16 C 5.550089 4.224191 4.206877 3.991283 11.060392 17 C 6.150446 5.186674 5.149464 4.761852 11.237270 18 C 6.428451 5.862136 5.524160 5.009344 11.059099 19 C 5.680434 5.366181 4.757040 4.977217 11.295792 20 C 4.769357 4.270370 3.539577 4.481122 11.391538 21 C 5.780533 4.333617 3.761856 2.408442 9.953791 22 C 7.085785 5.394743 5.047688 1.301468 8.877383 23 C 9.194191 7.255918 7.183801 2.306864 7.768658 24 C 9.301892 7.567630 7.257864 1.376944 6.866000 25 C 10.628921 8.981064 8.587009 2.459193 5.390256 26 C 11.807164 10.040017 9.744827 3.736943 4.831834 27 C 13.040870 11.342271 10.981973 4.876444 3.509251 28 C 13.214931 11.691960 11.193964 5.074488 2.595237 29 C 12.181809 10.805303 10.209604 4.228919 3.510462 30 C 10.855478 9.431917 8.869716 2.845389 4.833229 31 C 14.573415 13.098175 12.564622 6.476474 1.159791 32 H 2.150476 2.100290 3.131220 8.565066 16.164015 33 H 2.150119 3.228136 2.129111 7.343425 14.526574 34 H 5.853160 4.201923 4.460163 4.102052 11.177048 35 H 7.467724 6.944347 6.606675 5.430430 10.758903 36 H 6.030854 4.880479 4.037370 2.570290 9.725802 37 H 10.054607 8.034042 8.076845 3.349663 7.731534 38 H 11.850380 9.953024 9.787399 4.090931 5.633239 39 H 13.950843 12.179309 11.880601 5.838994 3.490920 40 H 12.497831 11.280315 10.588990 4.861907 3.493138 41 H 10.078885 8.807522 8.150676 2.478408 5.649737 42 H 3.933202 3.307506 2.068397 4.962389 12.159549 43 H 4.154973 2.793125 2.085035 5.130885 12.479384 11 12 13 14 15 11 C 0.000000 12 C 2.092157 0.000000 13 C 3.480992 2.537418 0.000000 14 C 4.057255 3.614919 1.517758 0.000000 15 C 4.662029 4.124695 2.691160 1.570680 0.000000 16 C 5.049704 5.043644 3.894449 2.590593 1.479808 17 C 5.782867 5.747670 4.992588 3.828015 2.451823 18 C 6.360021 5.892221 5.311073 4.373047 2.813283 19 C 5.837621 4.978873 4.516245 3.893484 2.433465 20 C 4.888980 3.912952 3.184985 2.686305 1.470031 21 C 5.479269 4.794444 2.598792 1.469544 1.584042 22 C 6.612157 6.178159 3.885782 2.621241 2.680529 23 C 8.507218 8.408628 6.088448 4.794682 4.887633 24 C 8.798055 8.382198 6.045982 4.836342 4.719529 25 C 10.197215 9.653532 7.328636 6.190763 5.947853 26 C 11.284956 10.870363 8.493528 7.334539 7.187524 27 C 12.576114 12.063388 9.702482 8.585474 8.354983 28 C 12.883695 12.173565 9.895953 8.853015 8.476661 29 C 11.951617 11.107640 8.922962 7.939290 7.462641 30 C 10.587682 9.804366 7.595616 6.570098 6.132444 31 C 14.279850 13.510304 11.257044 10.248049 9.831873 32 H 1.080203 3.136216 4.463174 4.873810 5.430826 33 H 3.150208 1.079563 2.876743 4.063647 4.431580 34 H 5.116946 5.456687 4.160554 2.759515 2.219743 35 H 7.420914 6.942999 6.348358 5.372669 3.805408 36 H 5.952780 4.892967 2.757005 2.178427 2.211831 37 H 9.280727 9.332504 7.031592 5.735940 5.864775 38 H 11.217749 10.982133 8.579943 7.388734 7.383734 39 H 13.428850 12.998980 10.608289 9.477517 9.304194 40 H 12.375974 11.388677 9.316592 8.419484 7.843589 41 H 9.910722 8.999257 6.899720 5.948127 5.403774 42 H 4.145440 2.666268 1.086398 2.176399 2.905379 43 H 3.904062 3.175187 1.093001 2.120648 3.560887 16 17 18 19 20 16 C 0.000000 17 C 1.346399 0.000000 18 C 2.412866 1.449183 0.000000 19 C 2.772653 2.381074 1.350117 0.000000 20 C 2.440518 2.730526 2.350615 1.335754 0.000000 21 C 2.639626 3.732613 4.054883 3.638279 2.644947 22 C 3.100809 4.135039 4.640628 4.577986 3.861022 23 C 4.748710 5.590543 6.309158 6.614984 6.126468 24 C 4.819427 5.536535 5.946601 6.131931 5.729622 25 C 6.056297 6.587510 6.803178 7.013451 6.773113 26 C 7.171254 7.702875 8.028460 8.334848 8.100394 27 C 8.360193 8.780012 8.970058 9.279172 9.146576 28 C 8.592744 8.894572 8.856679 9.087388 9.061573 29 C 7.696618 7.957928 7.771160 7.899581 7.904228 30 C 6.388227 6.754436 6.668293 6.773054 6.673038 31 C 9.949556 10.175146 10.051630 10.286482 10.334603 32 H 5.578500 6.238020 6.942814 6.575178 5.731855 33 H 5.522829 6.137560 6.035486 4.945728 3.930637 34 H 1.082034 2.111733 3.398041 3.854521 3.429475 35 H 3.307181 2.186105 1.088457 2.159849 3.326936 36 H 3.478972 4.385715 4.370508 3.695245 2.711678 37 H 5.577225 6.363934 7.170094 7.581706 7.136643 38 H 7.269943 7.892114 8.399002 8.758012 8.443326 39 H 9.244579 9.674329 9.935601 10.295105 10.154438 40 H 8.157134 8.315529 7.942093 7.995346 8.094808 41 H 5.797223 6.124513 5.883769 5.863681 5.783307 42 H 4.304753 5.247015 5.269379 4.266092 2.962124 43 H 4.680919 5.880300 6.294737 5.549958 4.219309 21 22 23 24 25 21 C 0.000000 22 C 1.477153 0.000000 23 C 3.889247 2.423875 0.000000 24 C 3.612191 2.217251 1.367359 0.000000 25 C 4.863770 3.588606 2.539929 1.475897 0.000000 26 C 6.093499 4.721502 3.029759 2.508580 1.400429 27 C 7.278759 5.973955 4.411035 3.779783 2.421913 28 C 7.450190 6.309385 5.210518 4.270783 2.795020 29 C 6.490095 5.520762 4.950569 3.765075 2.421810 30 C 5.130566 4.135886 3.768302 2.485931 1.399889 31 C 8.828366 7.727490 6.621907 5.706215 4.230465 32 H 6.304975 7.325804 9.050347 9.461561 10.889510 33 H 5.010983 6.462668 8.797743 8.609908 9.786120 34 H 2.962568 3.079909 4.316047 4.690180 6.019542 35 H 4.885557 5.277303 6.696178 6.245408 6.910454 36 H 1.085143 2.128389 4.478822 3.909780 4.946444 37 H 4.932025 3.482960 1.080076 2.210874 2.943505 38 H 6.288639 4.841018 2.738707 2.738052 2.162304 39 H 8.220193 6.865899 5.072835 4.653786 3.404691 40 H 6.950830 6.156490 5.889949 4.632648 3.404650 41 H 4.480485 3.741654 4.033840 2.677736 2.146991 42 H 2.758371 4.154021 6.488016 6.216873 7.367276 43 H 3.076811 4.111410 6.090102 6.144405 7.429995 26 27 28 29 30 26 C 0.000000 27 C 1.385499 0.000000 28 C 2.408199 1.399635 0.000000 29 C 2.787589 2.425000 1.399015 0.000000 30 C 2.412719 2.787793 2.408279 1.386057 0.000000 31 C 3.720289 2.454083 1.435446 2.454699 3.721193 32 H 11.919408 13.236856 13.612962 12.730828 11.357106 33 H 11.056836 12.181260 12.176310 11.041190 9.793324 34 H 6.990257 8.252197 8.658477 7.906334 6.579250 35 H 8.089228 8.909450 8.703611 7.627892 6.657778 36 H 6.250212 7.318795 7.318951 6.247400 4.960174 37 H 2.923915 4.254136 5.283867 5.303706 4.304037 38 H 1.084356 2.131403 3.384877 3.871783 3.401476 39 H 2.147077 1.083965 2.156788 3.406799 3.871741 40 H 3.871655 3.406926 2.156191 1.084074 2.147689 41 H 3.391951 3.871096 3.392890 2.145205 1.083341 42 H 8.609911 9.730013 9.774217 8.704845 7.438289 43 H 8.498964 9.723563 10.003586 9.119317 7.804295 31 32 33 34 35 31 C 0.000000 32 H 15.022065 0.000000 33 H 13.465069 4.165620 0.000000 34 H 10.046674 5.512308 6.079438 0.000000 35 H 9.808735 7.970362 7.032331 4.190594 0.000000 36 H 8.636661 6.876035 4.876316 3.972013 5.134108 37 H 6.623878 9.745227 9.775798 5.018210 7.497425 38 H 4.583469 11.782914 11.262611 6.929052 8.530657 39 H 2.674934 14.052411 13.153501 9.056171 9.862426 40 H 2.676019 13.196864 11.227980 8.489867 7.721930 41 H 4.597153 10.724824 8.921451 6.142337 5.904544 42 H 11.081846 5.194617 2.573165 4.781403 6.252560 43 H 11.366349 4.810913 3.530140 4.758661 7.315558 36 37 38 39 40 36 H 0.000000 37 H 5.551284 0.000000 38 H 6.588951 2.281071 0.000000 39 H 8.308908 4.708385 2.454778 0.000000 40 H 6.577751 6.321360 4.955820 4.301701 0.000000 41 H 4.180381 4.774911 4.295211 4.955047 2.476678 42 H 2.493517 7.494854 8.824136 10.685841 8.982429 43 H 3.218099 6.969075 8.504717 10.575867 9.574964 41 42 43 41 H 0.000000 42 H 6.643227 0.000000 43 H 7.204022 1.776959 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3249913 0.0642611 0.0618947 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.0081727450 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2862.9740516732 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ 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-94797.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= 36561243. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1085. Iteration 1 A*A^-1 deviation from orthogonality is 2.87D-15 for 3459 2684. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 241. Iteration 1 A^-1*A deviation from orthogonality is 4.00D-15 for 1807 1314. Error on total polarization charges = 0.00838 SCF Done: E(RwB97XD) = -1754.31092692 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 0.000001617 -0.000000310 0.000000116 2 9 -0.000000213 -0.000002448 -0.000000159 3 9 -0.000001322 0.000001088 -0.000000031 4 8 0.000001470 0.000000636 0.000000095 5 1 0.000001657 0.000000602 0.000000193 6 7 0.000000296 0.000001883 0.000000118 7 7 0.000001368 0.000001263 0.000000163 8 7 0.000000516 0.000001804 0.000000152 9 7 -0.000000028 -0.000000001 -0.000000086 10 7 -0.000001642 -0.000001394 -0.000000188 11 6 0.000001097 0.000001313 0.000000203 12 6 -0.000000034 0.000002042 0.000000158 13 6 0.000000442 0.000001864 0.000000106 14 6 0.000000419 0.000000626 0.000000108 15 6 -0.000000258 0.000000277 -0.000000050 16 6 0.000000171 -0.000000893 0.000000009 17 6 -0.000000419 -0.000001585 -0.000000125 18 6 -0.000001570 -0.000001471 -0.000000203 19 6 -0.000001659 -0.000000314 -0.000000208 20 6 -0.000001205 0.000000054 -0.000000044 21 6 0.000000119 0.000000608 0.000000040 22 6 0.000000461 0.000000182 0.000000082 23 6 0.000001429 -0.000000692 0.000000061 24 6 0.000000474 -0.000000439 0.000000023 25 6 0.000000061 -0.000000647 -0.000000024 26 6 0.000000600 -0.000000980 -0.000000022 27 6 0.000000167 -0.000001105 -0.000000018 28 6 -0.000000828 -0.000001042 -0.000000117 29 6 -0.000001392 -0.000000719 -0.000000100 30 6 -0.000000917 -0.000000536 -0.000000102 31 6 -0.000001224 -0.000001280 -0.000000265 32 1 0.000001624 0.000001072 0.000000185 33 1 -0.000000704 0.000002448 0.000000106 34 1 0.000000853 -0.000000989 0.000000014 35 1 -0.000001934 -0.000001933 -0.000000289 36 1 -0.000000491 0.000001069 0.000000038 37 1 0.000001919 -0.000001055 0.000000093 38 1 0.000001336 -0.000001066 0.000000046 39 1 0.000000575 -0.000001418 -0.000000049 40 1 -0.000002110 -0.000000632 -0.000000216 41 1 -0.000001330 -0.000000269 -0.000000129 42 1 -0.000000312 0.000002097 0.000000103 43 1 0.000000922 0.000002288 0.000000217 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002448 RMS 0.000000967 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000197 RMS 0.000000041 Search for a local minimum. Step number 68 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 68 DE= 2.27D-11 DEPred=-1.11D-11 R=-2.06D+00 Trust test=-2.06D+00 RLast= 3.02D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 ITU= 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 -1 -1 0 -1 -1 ITU= 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 ITU= 1 1 1 1 1 -1 1 0 Eigenvalues --- 0.00187 0.00260 0.00355 0.00953 0.01148 Eigenvalues --- 0.01229 0.01539 0.01589 0.01655 0.01814 Eigenvalues --- 0.01860 0.01920 0.01973 0.02041 0.02102 Eigenvalues --- 0.02114 0.02146 0.02157 0.02164 0.02196 Eigenvalues --- 0.02212 0.02222 0.02242 0.02252 0.02386 Eigenvalues --- 0.02461 0.02521 0.02538 0.02593 0.02770 Eigenvalues --- 0.03085 0.03444 0.04956 0.05260 0.05460 Eigenvalues --- 0.05764 0.05856 0.06553 0.06737 0.07227 Eigenvalues --- 0.07879 0.08263 0.09216 0.10117 0.12158 Eigenvalues --- 0.13025 0.15066 0.15854 0.15933 0.15957 Eigenvalues --- 0.15973 0.16000 0.16008 0.16012 0.16114 Eigenvalues --- 0.16559 0.17654 0.18989 0.20531 0.20779 Eigenvalues --- 0.22025 0.22641 0.22906 0.22972 0.23836 Eigenvalues --- 0.23981 0.24245 0.24602 0.24658 0.25004 Eigenvalues --- 0.25026 0.25300 0.25407 0.25995 0.28185 Eigenvalues --- 0.29165 0.29872 0.30414 0.30917 0.32351 Eigenvalues --- 0.33287 0.34195 0.34368 0.34786 0.34994 Eigenvalues --- 0.35146 0.35171 0.35277 0.35384 0.35412 Eigenvalues --- 0.35445 0.35472 0.35625 0.35704 0.35784 Eigenvalues --- 0.35991 0.36141 0.36854 0.40345 0.41924 Eigenvalues --- 0.42191 0.42554 0.44250 0.45823 0.46472 Eigenvalues --- 0.46622 0.47761 0.48195 0.49005 0.50232 Eigenvalues --- 0.50777 0.51288 0.51744 0.52364 0.53559 Eigenvalues --- 0.54797 0.56463 0.56910 0.58211 0.60884 Eigenvalues --- 0.64483 0.68548 1.28426 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 68 67 66 65 64 63 62 61 60 59 RFO step: Lambda=-3.28407539D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.86543149D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002714 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29304 0.00000 0.00000 0.00000 0.00000 3.29304 R2 3.24018 -0.00000 0.00000 -0.00000 -0.00000 3.24018 R3 2.53678 0.00000 0.00000 0.00000 0.00000 2.53678 R4 2.55221 0.00000 0.00000 0.00000 0.00000 2.55221 R5 1.84800 -0.00000 0.00000 0.00000 0.00000 1.84800 R6 2.60080 -0.00000 0.00000 -0.00000 -0.00000 2.60080 R7 2.55997 0.00000 0.00000 0.00000 0.00000 2.55997 R8 2.49910 0.00000 0.00000 0.00000 0.00000 2.49910 R9 2.55995 0.00000 0.00000 0.00000 0.00000 2.55995 R10 2.49648 -0.00000 0.00000 -0.00000 -0.00000 2.49648 R11 2.53354 -0.00000 0.00000 -0.00000 -0.00000 2.53354 R12 2.74557 -0.00000 0.00000 -0.00000 -0.00000 2.74557 R13 2.45942 -0.00000 0.00000 -0.00000 -0.00000 2.45942 R14 2.60205 0.00000 0.00000 0.00000 0.00000 2.60205 R15 2.19169 0.00000 0.00000 0.00000 0.00000 2.19169 R16 2.04129 0.00000 0.00000 0.00000 0.00000 2.04129 R17 2.04008 0.00000 0.00000 -0.00000 -0.00000 2.04008 R18 2.86815 0.00000 0.00000 0.00000 0.00000 2.86815 R19 2.05300 -0.00000 0.00000 -0.00000 -0.00000 2.05299 R20 2.06547 0.00000 0.00000 0.00000 0.00000 2.06547 R21 2.96815 0.00000 0.00000 0.00001 0.00001 2.96816 R22 2.77704 0.00000 0.00000 -0.00000 -0.00000 2.77703 R23 2.79643 -0.00000 0.00000 -0.00000 -0.00000 2.79643 R24 2.77796 -0.00000 0.00000 -0.00000 -0.00000 2.77796 R25 2.99340 0.00000 0.00000 0.00000 0.00000 2.99340 R26 2.54433 -0.00000 0.00000 0.00000 0.00000 2.54433 R27 2.04475 -0.00000 0.00000 -0.00000 -0.00000 2.04475 R28 2.73856 0.00000 0.00000 -0.00000 -0.00000 2.73856 R29 2.55135 0.00000 0.00000 0.00000 0.00000 2.55135 R30 2.05689 0.00000 0.00000 0.00000 0.00000 2.05689 R31 2.52421 0.00000 0.00000 0.00000 0.00000 2.52421 R32 2.79141 0.00000 0.00000 0.00000 0.00000 2.79142 R33 2.05062 -0.00000 0.00000 0.00000 0.00000 2.05062 R34 2.58393 0.00000 0.00000 -0.00000 -0.00000 2.58393 R35 2.04105 0.00000 0.00000 0.00000 0.00000 2.04105 R36 2.78904 0.00000 0.00000 -0.00000 -0.00000 2.78904 R37 2.64643 -0.00000 0.00000 -0.00000 -0.00000 2.64643 R38 2.64541 -0.00000 0.00000 -0.00000 -0.00000 2.64541 R39 2.61821 0.00000 0.00000 0.00000 0.00000 2.61821 R40 2.04914 0.00000 0.00000 0.00000 0.00000 2.04914 R41 2.64493 -0.00000 0.00000 -0.00000 -0.00000 2.64493 R42 2.04840 -0.00000 0.00000 -0.00000 -0.00000 2.04840 R43 2.64376 -0.00000 0.00000 -0.00000 -0.00000 2.64376 R44 2.71260 -0.00000 0.00000 0.00000 0.00000 2.71260 R45 2.61927 0.00000 0.00000 0.00000 0.00000 2.61927 R46 2.04860 -0.00000 0.00000 -0.00000 -0.00000 2.04860 R47 2.04722 0.00000 0.00000 0.00000 0.00000 2.04722 A1 1.55382 0.00000 0.00000 -0.00000 -0.00000 1.55382 A2 1.86579 0.00000 0.00000 0.00000 0.00000 1.86580 A3 1.79398 0.00000 0.00000 -0.00000 -0.00000 1.79398 A4 1.79334 0.00000 0.00000 -0.00000 -0.00000 1.79334 A5 1.90975 0.00000 0.00000 -0.00000 -0.00000 1.90975 A6 2.09552 -0.00000 0.00000 -0.00000 -0.00000 2.09552 A7 2.27767 0.00000 0.00000 0.00000 0.00000 2.27767 A8 1.94989 0.00000 0.00000 -0.00000 -0.00000 1.94989 A9 2.00092 -0.00000 0.00000 0.00000 0.00000 2.00092 A10 2.15845 0.00000 0.00000 -0.00000 -0.00000 2.15845 A11 2.12382 0.00000 0.00000 0.00000 0.00000 2.12382 A12 1.92676 -0.00000 0.00000 0.00000 0.00000 1.92676 A13 2.21229 0.00000 0.00000 0.00000 0.00000 2.21229 A14 2.14413 -0.00000 0.00000 -0.00000 -0.00000 2.14413 A15 1.92572 -0.00000 0.00000 -0.00000 -0.00000 1.92572 A16 1.88882 0.00000 0.00000 0.00000 0.00000 1.88882 A17 1.90501 0.00000 0.00000 -0.00000 -0.00000 1.90501 A18 1.96050 -0.00000 0.00000 -0.00000 -0.00000 1.96050 A19 1.87661 0.00000 0.00000 0.00000 0.00000 1.87661 A20 1.90664 -0.00000 0.00000 0.00000 0.00000 1.90664 A21 1.97503 0.00000 0.00000 0.00000 0.00000 1.97503 A22 2.00789 0.00000 0.00000 0.00000 0.00000 2.00789 A23 2.00664 0.00000 0.00000 0.00000 0.00000 2.00664 A24 2.11579 -0.00000 0.00000 -0.00000 -0.00000 2.11579 A25 2.11004 -0.00000 0.00000 0.00000 0.00000 2.11004 A26 2.02853 -0.00000 0.00000 -0.00000 -0.00000 2.02853 A27 2.16575 -0.00000 0.00000 -0.00000 -0.00000 2.16575 A28 1.94870 0.00000 0.00000 0.00000 0.00000 1.94870 A29 2.07590 -0.00000 0.00000 -0.00000 -0.00000 2.07590 A30 2.09364 0.00000 0.00000 0.00000 0.00000 2.09365 A31 2.09916 -0.00000 0.00000 0.00000 0.00000 2.09916 A32 2.08197 0.00000 0.00000 0.00000 0.00000 2.08197 A33 2.10193 -0.00000 0.00000 -0.00000 -0.00000 2.10193 A34 2.10913 0.00000 0.00000 -0.00000 -0.00000 2.10913 A35 2.07591 -0.00000 0.00000 -0.00000 -0.00000 2.07591 A36 2.08196 0.00000 0.00000 0.00000 0.00000 2.08196 A37 2.03346 0.00000 0.00000 0.00000 0.00000 2.03346 A38 2.06421 0.00000 0.00000 -0.00000 -0.00000 2.06420 A39 2.16991 -0.00000 0.00000 -0.00000 -0.00000 2.16991 A40 2.13159 -0.00000 0.00000 -0.00000 -0.00000 2.13159 A41 2.06231 -0.00000 0.00000 -0.00000 -0.00000 2.06231 A42 2.11704 -0.00000 0.00000 -0.00000 -0.00000 2.11704 A43 2.09820 0.00000 0.00000 0.00000 0.00000 2.09820 A44 2.19272 -0.00000 0.00000 -0.00000 -0.00000 2.19272 A45 2.02819 -0.00000 0.00000 -0.00000 -0.00000 2.02819 A46 2.13288 0.00000 0.00000 -0.00000 -0.00000 2.13288 A47 1.92906 -0.00000 0.00000 -0.00000 -0.00000 1.92906 A48 1.94456 0.00000 0.00000 0.00000 0.00000 1.94456 A49 1.99223 0.00000 0.00000 0.00000 0.00000 1.99223 A50 2.19576 -0.00000 0.00000 -0.00000 -0.00000 2.19576 A51 2.09509 0.00000 0.00000 0.00000 0.00000 2.09509 A52 1.93201 -0.00000 0.00000 0.00000 0.00000 1.93201 A53 2.10273 0.00000 0.00000 0.00000 0.00000 2.10273 A54 2.24839 0.00000 0.00000 -0.00000 -0.00000 2.24839 A55 1.99678 -0.00000 0.00000 0.00000 0.00000 1.99678 A56 2.07776 0.00000 0.00000 0.00000 0.00000 2.07776 A57 2.20861 -0.00000 0.00000 -0.00000 -0.00000 2.20861 A58 2.11876 0.00000 0.00000 -0.00000 -0.00000 2.11876 A59 2.08765 0.00000 0.00000 0.00000 0.00000 2.08765 A60 2.07678 -0.00000 0.00000 0.00000 0.00000 2.07678 A61 2.10771 -0.00000 0.00000 -0.00000 -0.00000 2.10771 A62 2.10200 0.00000 0.00000 -0.00000 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-2.58445 D41 2.44868 -0.00000 0.00000 -0.00000 -0.00000 2.44868 D42 -0.10131 -0.00000 0.00000 0.00000 0.00000 -0.10131 D43 0.07858 0.00000 0.00000 -0.00000 -0.00000 0.07858 D44 2.67211 0.00000 0.00000 0.00000 0.00000 2.67211 D45 -2.39380 -0.00000 0.00000 -0.00000 -0.00000 -2.39380 D46 0.19973 -0.00000 0.00000 -0.00000 -0.00000 0.19973 D47 -2.89633 0.00000 0.00000 0.00001 0.00001 -2.89632 D48 0.26215 0.00000 0.00000 0.00001 0.00001 0.26217 D49 -0.27479 0.00000 0.00000 0.00001 0.00001 -0.27478 D50 2.88369 0.00000 0.00000 0.00001 0.00001 2.88370 D51 2.28130 0.00000 0.00000 0.00002 0.00002 2.28132 D52 -0.84340 0.00000 0.00000 0.00002 0.00002 -0.84338 D53 0.05890 -0.00000 0.00000 -0.00002 -0.00002 0.05888 D54 3.08812 -0.00000 0.00000 -0.00002 -0.00002 3.08811 D55 -2.51433 -0.00000 0.00000 -0.00002 -0.00002 -2.51434 D56 0.51490 -0.00000 0.00000 -0.00001 -0.00001 0.51489 D57 1.21945 -0.00000 0.00000 -0.00002 -0.00002 1.21943 D58 -2.03451 -0.00000 0.00000 -0.00002 -0.00002 -2.03452 D59 -0.22433 0.00000 0.00000 -0.00001 -0.00001 -0.22434 D60 -2.56578 0.00000 0.00000 -0.00000 -0.00000 -2.56578 D61 2.28271 0.00000 0.00000 0.00000 0.00000 2.28271 D62 -0.05874 0.00000 0.00000 0.00000 0.00000 -0.05874 D63 3.13203 0.00000 0.00000 -0.00000 -0.00000 3.13203 D64 -0.20394 0.00000 0.00000 -0.00000 -0.00000 -0.20394 D65 -0.02665 0.00000 0.00000 -0.00000 -0.00000 -0.02665 D66 2.92057 0.00000 0.00000 -0.00000 -0.00000 2.92057 D67 -2.83768 -0.00000 0.00000 -0.00000 -0.00000 -2.83769 D68 0.48450 -0.00000 0.00000 -0.00001 -0.00001 0.48449 D69 0.49456 -0.00000 0.00000 -0.00000 -0.00000 0.49456 D70 -2.46644 -0.00000 0.00000 -0.00000 -0.00000 -2.46645 D71 -0.25981 0.00000 0.00000 0.00000 0.00000 -0.25981 D72 2.68904 0.00000 0.00000 0.00000 0.00000 2.68904 D73 2.77082 0.00000 0.00000 0.00001 0.00001 2.77083 D74 -0.25483 0.00000 0.00000 0.00001 0.00001 -0.25482 D75 -0.06914 0.00000 0.00000 0.00003 0.00003 -0.06911 D76 3.05653 0.00000 0.00000 0.00002 0.00002 3.05655 D77 1.26324 0.00000 0.00000 0.00003 0.00003 1.26327 D78 -1.89428 0.00000 0.00000 0.00002 0.00002 -1.89426 D79 -2.68466 0.00000 0.00000 0.00002 0.00002 -2.68463 D80 0.44101 0.00000 0.00000 0.00002 0.00002 0.44103 D81 0.00826 -0.00000 0.00000 -0.00000 -0.00000 0.00825 D82 3.13969 -0.00000 0.00000 -0.00000 -0.00000 3.13969 D83 -3.12139 0.00000 0.00000 0.00000 0.00000 -3.12139 D84 0.01005 0.00000 0.00000 0.00000 0.00000 0.01005 D85 -2.95310 0.00000 0.00000 0.00002 0.00002 -2.95309 D86 0.18895 0.00000 0.00000 0.00002 0.00002 0.18897 D87 0.19907 0.00000 0.00000 0.00002 0.00002 0.19908 D88 -2.94206 0.00000 0.00000 0.00002 0.00002 -2.94205 D89 -3.13229 0.00000 0.00000 0.00000 0.00000 -3.13228 D90 0.02182 0.00000 0.00000 0.00000 0.00000 0.02182 D91 0.00885 -0.00000 0.00000 0.00000 0.00000 0.00885 D92 -3.12023 0.00000 0.00000 0.00000 0.00000 -3.12023 D93 3.13425 -0.00000 0.00000 -0.00000 -0.00000 3.13425 D94 -0.00632 -0.00000 0.00000 -0.00000 -0.00000 -0.00632 D95 -0.00689 -0.00000 0.00000 -0.00000 -0.00000 -0.00689 D96 3.13573 0.00000 0.00000 -0.00000 -0.00000 3.13573 D97 -0.00478 0.00000 0.00000 0.00000 0.00000 -0.00478 D98 -3.14010 0.00000 0.00000 0.00000 0.00000 -3.14010 D99 3.12451 0.00000 0.00000 -0.00000 -0.00000 3.12450 D100 -0.01082 0.00000 0.00000 -0.00000 -0.00000 -0.01082 D101 -0.00135 -0.00000 0.00000 -0.00000 -0.00000 -0.00135 D102 -3.13954 -0.00000 0.00000 -0.00000 -0.00000 -3.13954 D103 3.13399 -0.00000 0.00000 -0.00000 -0.00000 3.13399 D104 -0.00420 -0.00000 0.00000 -0.00000 -0.00000 -0.00420 D105 0.00328 -0.00000 0.00000 0.00000 0.00000 0.00328 D106 -3.14003 -0.00000 0.00000 0.00000 0.00000 -3.14003 D107 3.14146 -0.00000 0.00000 -0.00000 -0.00000 3.14146 D108 -0.00185 -0.00000 0.00000 -0.00000 -0.00000 -0.00185 D109 0.00090 0.00000 0.00000 0.00000 0.00000 0.00090 D110 3.14146 -0.00000 0.00000 0.00000 0.00000 3.14146 D111 -3.13897 0.00000 0.00000 0.00000 0.00000 -3.13897 D112 0.00159 -0.00000 0.00000 0.00000 0.00000 0.00159 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 0.000027 0.000004 NO Predicted change in Energy=-1.526526D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.698657 5.255602 7.297041 2 9 0 -1.098337 8.020899 3.889251 3 9 0 3.916421 9.708275 4.006367 4 8 0 3.114780 5.639112 4.848438 5 1 0 3.293414 5.419488 3.912395 6 7 0 5.245537 7.458535 0.932344 7 7 0 4.379157 6.033998 2.446604 8 7 0 4.970314 7.082076 3.068850 9 7 0 2.057555 7.509876 8.469823 10 7 0 -0.507742 9.397703 15.390464 11 6 0 4.568106 6.309407 1.168441 12 6 0 5.475811 7.918190 2.150790 13 6 0 4.955347 7.170346 4.518983 14 6 0 3.553392 6.928323 5.047695 15 6 0 2.441489 8.032685 4.942345 16 6 0 1.081363 7.560706 4.600113 17 6 0 0.136015 8.437703 4.212836 18 6 0 0.376400 9.857420 4.376381 19 6 0 1.664983 10.258647 4.339106 20 6 0 2.680477 9.398550 4.454198 21 6 0 3.101095 7.551019 6.299587 22 6 0 2.320476 6.882251 7.360420 23 6 0 1.044235 5.475803 8.866500 24 6 0 1.333883 6.725479 9.339878 25 6 0 0.939466 7.282815 10.648344 26 6 0 0.403413 6.470789 11.655549 27 6 0 0.027353 7.009763 12.875260 28 6 0 0.189731 8.380490 13.107031 29 6 0 0.730830 9.201252 12.111639 30 6 0 1.101349 8.651355 10.894478 31 6 0 -0.196000 8.943289 14.369954 32 1 0 4.204386 5.657433 0.387752 33 1 0 5.989641 8.831476 2.410300 34 1 0 0.851256 6.506428 4.679766 35 1 0 -0.454211 10.488484 4.687156 36 1 0 3.741240 8.326369 6.707732 37 1 0 0.481656 4.685461 9.341294 38 1 0 0.286204 5.404473 11.497247 39 1 0 -0.385492 6.374016 13.650092 40 1 0 0.857189 10.262466 12.293504 41 1 0 1.520928 9.280580 10.118812 42 1 0 5.341396 8.145024 4.803989 43 1 0 5.601834 6.391940 4.932251 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.204140 0.000000 3 F 5.964336 5.292329 0.000000 4 O 2.854495 4.933893 4.231997 0.000000 5 H 3.745122 5.104444 4.334819 0.977917 0.000000 6 N 7.612006 7.021701 4.034538 4.815208 4.104777 7 N 5.596224 6.002661 4.018370 2.742880 1.924838 8 N 5.649544 6.195398 2.981031 2.948235 2.507540 9 N 2.566316 5.585914 5.311382 4.210928 5.164032 10 N 9.355677 11.598375 12.217501 11.763672 12.728749 11 C 6.848648 6.514644 4.475581 4.012958 3.153740 12 C 6.916659 6.800898 3.013183 4.248056 3.756278 13 C 4.689337 6.145494 2.789843 2.416797 2.489070 14 C 3.361190 4.916736 2.990699 1.376282 1.906064 15 C 3.715991 3.693171 2.420553 2.488239 2.935196 16 C 3.601108 2.338417 3.605847 2.808732 3.154511 17 C 4.698930 1.342407 3.993551 4.136320 4.378248 18 C 5.608507 2.405193 3.562429 5.051306 5.330994 19 C 5.812141 3.584107 2.341495 4.868413 5.123605 20 C 5.119546 4.061591 1.350570 3.804921 4.062287 21 C 2.868917 4.864743 3.252286 2.400294 3.206103 22 C 1.742603 5.003380 4.667238 2.913137 3.869775 23 C 1.714631 5.986747 7.055789 4.523124 5.441060 24 C 2.542986 6.107630 6.634223 4.952254 5.916329 25 C 3.989636 7.098081 7.672091 6.408796 7.374692 26 C 4.706477 8.060613 9.018454 7.374276 8.331493 27 C 6.081682 9.112515 10.053063 8.708660 9.671043 28 C 6.767405 9.314284 9.923372 9.180165 10.146020 29 C 6.299619 8.505690 8.723559 8.433632 9.385957 30 C 4.982917 7.369484 7.515835 7.048553 7.999975 31 C 8.198467 10.559837 11.175918 10.608398 11.573838 32 H 7.360600 6.779774 5.439359 4.591874 3.648232 33 H 7.421567 7.285860 2.759429 4.939689 4.600824 34 H 3.022050 2.592189 4.483361 2.429862 2.781085 35 H 6.231324 2.672176 4.491617 6.023299 6.351352 36 H 3.734842 5.608801 3.039362 3.327278 4.057636 37 H 2.446451 6.583790 8.092448 5.294199 6.157737 38 H 4.433837 8.163592 9.370937 7.229284 8.159260 39 H 6.779070 9.924434 11.073625 9.500584 10.453144 40 H 7.123300 8.915165 8.851139 9.049924 9.981614 41 H 4.918784 6.874211 6.579004 6.601326 7.521260 42 H 5.275758 6.505560 2.260643 3.352521 3.523878 43 H 4.703008 6.973783 3.833530 2.599849 2.704546 6 7 8 9 10 6 N 0.000000 7 N 2.252311 0.000000 8 N 2.186807 1.354668 0.000000 9 N 8.184098 6.621724 6.151235 0.000000 10 N 15.681130 14.238673 13.681864 7.618392 0.000000 11 C 1.354677 1.321081 2.090537 7.813718 15.413233 12 C 1.322467 2.200077 1.340690 7.195929 14.604138 13 C 3.609881 2.432701 1.452894 4.911377 12.369138 14 C 4.481138 2.871825 2.438675 3.779775 11.382597 15 C 4.926707 3.738720 3.287643 3.586620 10.941866 16 C 5.550073 4.224202 4.206874 3.991264 11.060357 17 C 6.150416 5.186678 5.149454 4.761840 11.237232 18 C 6.428416 5.862138 5.524148 5.009342 11.059072 19 C 5.680407 5.366187 4.757033 4.977216 11.295772 20 C 4.769345 4.270382 3.539576 4.481113 11.391517 21 C 5.780526 4.333622 3.761855 2.408442 9.953792 22 C 7.085777 5.394746 5.047687 1.301468 8.877383 23 C 9.194183 7.255918 7.183798 2.306864 7.768657 24 C 9.301884 7.567633 7.257864 1.376944 6.866000 25 C 10.628913 8.981067 8.587012 2.459193 5.390256 26 C 11.807156 10.040019 9.744827 3.736942 4.831834 27 C 13.040862 11.342274 10.981975 4.876444 3.509251 28 C 13.214923 11.691964 11.193969 5.074488 2.595237 29 C 12.181801 10.805308 10.209611 4.228921 3.510462 30 C 10.855470 9.431922 8.869722 2.845391 4.833229 31 C 14.573407 13.098180 12.564628 6.476474 1.159791 32 H 2.150476 2.100290 3.131220 8.565064 16.164008 33 H 2.150119 3.228136 2.129111 7.343415 14.526570 34 H 5.853152 4.201938 4.460164 4.102025 11.177004 35 H 7.467686 6.944348 6.606664 5.430437 10.758879 36 H 6.030850 4.880483 4.037369 2.570296 9.725813 37 H 10.054598 8.034041 8.076842 3.349663 7.731532 38 H 11.850372 9.953024 9.787396 4.090929 5.633239 39 H 13.950835 12.179312 11.880602 5.838993 3.490920 40 H 12.497823 11.280321 10.589000 4.861909 3.493138 41 H 10.078877 8.807528 8.150684 2.478412 5.649737 42 H 3.933203 3.307507 2.068397 4.962396 12.159568 43 H 4.154977 2.793117 2.085035 5.130898 12.479413 11 12 13 14 15 11 C 0.000000 12 C 2.092157 0.000000 13 C 3.480992 2.537418 0.000000 14 C 4.057255 3.614913 1.517758 0.000000 15 C 4.662032 4.124682 2.691161 1.570682 0.000000 16 C 5.049703 5.043625 3.894447 2.590592 1.479807 17 C 5.782856 5.747639 4.992583 3.828014 2.451823 18 C 6.360006 5.892187 5.311070 4.373048 2.813283 19 C 5.837615 4.978843 4.516244 3.893488 2.433468 20 C 4.888983 3.912934 3.184985 2.686307 1.470031 21 C 5.479269 4.794436 2.598792 1.469543 1.584042 22 C 6.612155 6.178152 3.885783 2.621240 2.680528 23 C 8.507214 8.408620 6.088447 4.794680 4.887634 24 C 8.798051 8.382191 6.045986 4.836342 4.719521 25 C 10.197212 9.653526 7.328644 6.190763 5.947841 26 C 11.284952 10.870356 8.493531 7.334537 7.187516 27 C 12.576110 12.063383 9.702489 8.585473 8.354972 28 C 12.883691 12.173561 9.895965 8.853016 8.476643 29 C 11.951613 11.107638 8.922979 7.939292 7.462619 30 C 10.587678 9.804363 7.595632 6.570100 6.132423 31 C 14.279846 13.510302 11.257058 10.248050 9.831854 32 H 1.080203 3.136216 4.463174 4.873811 5.430834 33 H 3.150208 1.079563 2.876744 4.063637 4.431557 34 H 5.116952 5.456676 4.160554 2.759513 2.219742 35 H 7.420897 6.942963 6.348358 5.372674 3.805411 36 H 5.952780 4.892961 2.757004 2.178426 2.211830 37 H 9.280722 9.332496 7.031590 5.735938 5.864777 38 H 11.217746 10.982125 8.579940 7.388731 7.383732 39 H 13.428847 12.998974 10.608293 9.477515 9.304186 40 H 12.375969 11.388677 9.316614 8.419487 7.843562 41 H 9.910717 8.999255 6.899741 5.948130 5.403748 42 H 4.145441 2.666268 1.086398 2.176399 2.905379 43 H 3.904059 3.175193 1.093001 2.120648 3.560889 16 17 18 19 20 16 C 0.000000 17 C 1.346399 0.000000 18 C 2.412866 1.449182 0.000000 19 C 2.772656 2.381077 1.350118 0.000000 20 C 2.440518 2.730526 2.350614 1.335755 0.000000 21 C 2.639625 3.732618 4.054894 3.638290 2.644948 22 C 3.100805 4.135044 4.640641 4.577997 3.861021 23 C 4.748712 5.590555 6.309179 6.615000 6.126471 24 C 4.819413 5.536530 5.946607 6.131935 5.729616 25 C 6.056275 6.587494 6.803173 7.013447 6.773102 26 C 7.171242 7.702872 8.028467 8.334853 8.100387 27 C 8.360175 8.780000 8.970057 9.279171 9.146565 28 C 8.592712 8.894541 8.856659 9.087373 9.061555 29 C 7.696576 7.957883 7.771126 7.899557 7.904205 30 C 6.388188 6.754395 6.668263 6.773033 6.673017 31 C 9.949522 10.175112 10.051606 10.286464 10.334583 32 H 5.578505 6.238014 6.942805 6.575177 5.731863 33 H 5.522800 6.137518 6.035438 4.945683 3.930605 34 H 1.082034 2.111733 3.398040 3.854524 3.429476 35 H 3.307181 2.186104 1.088457 2.159849 3.326935 36 H 3.478971 4.385721 4.370521 3.695258 2.711679 37 H 5.577229 6.363951 7.170118 7.581725 7.136647 38 H 7.269943 7.892128 8.399024 8.758026 8.443325 39 H 9.244567 9.674326 9.935607 10.295109 10.154430 40 H 8.157084 8.315470 7.942043 7.995311 8.094779 41 H 5.797174 6.124457 5.883723 5.863648 5.783280 42 H 4.304750 5.247011 5.269377 4.266091 2.962123 43 H 4.680917 5.880297 6.294736 5.549959 4.219309 21 22 23 24 25 21 C 0.000000 22 C 1.477153 0.000000 23 C 3.889246 2.423874 0.000000 24 C 3.612191 2.217250 1.367359 0.000000 25 C 4.863770 3.588605 2.539929 1.475897 0.000000 26 C 6.093498 4.721501 3.029760 2.508580 1.400429 27 C 7.278758 5.973955 4.411036 3.779783 2.421912 28 C 7.450192 6.309385 5.210517 4.270783 2.795019 29 C 6.490098 5.520763 4.950568 3.765075 2.421810 30 C 5.130569 4.135887 3.768300 2.485931 1.399889 31 C 8.828367 7.727490 6.621907 5.706215 4.230465 32 H 6.304976 7.325804 9.050344 9.461558 10.889506 33 H 5.010970 6.462656 8.797732 8.609899 9.786112 34 H 2.962561 3.079896 4.316037 4.690156 6.019509 35 H 4.885574 5.277324 6.696211 6.245424 6.910457 36 H 1.085143 2.128391 4.478822 3.909784 4.946450 37 H 4.932024 3.482960 1.080076 2.210874 2.943504 38 H 6.288636 4.841015 2.738709 2.738052 2.162304 39 H 8.220191 6.865897 5.072836 4.653786 3.404691 40 H 6.950834 6.156491 5.889948 4.632647 3.404650 41 H 4.480490 3.741656 4.033838 2.677736 2.146991 42 H 2.758371 4.154022 6.488015 6.216878 7.367285 43 H 3.076812 4.111413 6.090101 6.144415 7.430011 26 27 28 29 30 26 C 0.000000 27 C 1.385499 0.000000 28 C 2.408199 1.399635 0.000000 29 C 2.787589 2.425000 1.399015 0.000000 30 C 2.412719 2.787793 2.408279 1.386057 0.000000 31 C 3.720289 2.454083 1.435446 2.454699 3.721193 32 H 11.919405 13.236853 13.612956 12.730820 11.357099 33 H 11.056826 12.181252 12.176305 11.041186 9.793319 34 H 6.990235 8.252169 8.658437 7.906284 6.579203 35 H 8.089246 8.909459 8.703597 7.627860 6.657752 36 H 6.250213 7.318798 7.318960 6.247415 4.960189 37 H 2.923917 4.254137 5.283866 5.303703 4.304035 38 H 1.084356 2.131403 3.384877 3.871783 3.401476 39 H 2.147077 1.083965 2.156788 3.406799 3.871741 40 H 3.871655 3.406926 2.156191 1.084074 2.147689 41 H 3.391951 3.871096 3.392890 2.145206 1.083341 42 H 8.609914 9.730020 9.774232 8.704866 7.438308 43 H 8.498972 9.723576 10.003610 9.119349 7.804324 31 32 33 34 35 31 C 0.000000 32 H 15.022058 0.000000 33 H 13.465065 4.165620 0.000000 34 H 10.046631 5.512319 6.079418 0.000000 35 H 9.808715 7.970349 7.032281 4.190593 0.000000 36 H 8.636672 6.876036 4.876306 3.972007 5.134129 37 H 6.623876 9.745223 9.775787 5.018204 7.497461 38 H 4.583469 11.782912 11.262599 6.929043 8.530693 39 H 2.674934 14.052408 13.153492 9.056149 9.862444 40 H 2.676019 13.196856 11.227979 8.489810 7.721877 41 H 4.597153 10.724816 8.921449 6.142280 5.904498 42 H 11.081863 5.194618 2.573165 4.781401 6.252561 43 H 11.366376 4.810908 3.530151 4.758661 7.315561 36 37 38 39 40 36 H 0.000000 37 H 5.551283 0.000000 38 H 6.588946 2.281077 0.000000 39 H 8.308909 4.708387 2.454778 0.000000 40 H 6.577771 6.321357 4.955820 4.301701 0.000000 41 H 4.180403 4.774908 4.295211 4.955047 2.476678 42 H 2.493517 7.494851 8.824132 10.685844 8.982456 43 H 3.218099 6.969071 8.504715 10.575876 9.575002 41 42 43 41 H 0.000000 42 H 6.643253 0.000000 43 H 7.204058 1.776959 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3249921 0.0642613 0.0618947 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.0087458353 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2862.9746247520 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ 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-94797.chk" B after Tr= -0.000000 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= 36561243. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2550. Iteration 1 A*A^-1 deviation from orthogonality is 2.06D-15 for 3456 2651. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2550. Iteration 1 A^-1*A deviation from orthogonality is 2.15D-15 for 2155 1834. Error on total polarization charges = 0.00838 SCF Done: E(RwB97XD) = -1754.31092692 A.U. after 3 cycles NFock= 3 Conv=0.84D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001538 -0.000000240 0.000000058 2 9 -0.000000180 -0.000002432 -0.000000191 3 9 -0.000001116 0.000001115 -0.000000174 4 8 0.000001417 0.000000534 0.000000231 5 1 0.000001665 0.000000607 0.000000090 6 7 0.000000461 0.000001636 0.000000415 7 7 0.000000954 0.000001190 0.000000102 8 7 0.000000586 0.000001827 0.000000263 9 7 0.000000083 -0.000000039 0.000000025 10 7 -0.000001549 -0.000001445 -0.000000273 11 6 0.000001251 0.000001480 -0.000000002 12 6 0.000000016 0.000002224 -0.000000220 13 6 0.000000375 0.000001778 0.000000295 14 6 0.000000546 0.000001127 0.000000125 15 6 -0.000000259 -0.000000315 0.000000085 16 6 0.000000088 -0.000000853 -0.000000123 17 6 -0.000000376 -0.000001572 -0.000000138 18 6 -0.000001407 -0.000001168 -0.000000139 19 6 -0.000002073 -0.000000724 -0.000000137 20 6 -0.000001247 0.000000366 0.000000002 21 6 -0.000000009 0.000000665 0.000000014 22 6 0.000000509 0.000000188 0.000000031 23 6 0.000001297 -0.000000709 0.000000118 24 6 0.000000528 -0.000000436 0.000000012 25 6 0.000000021 -0.000000724 -0.000000038 26 6 0.000000513 -0.000000969 -0.000000023 27 6 0.000000080 -0.000001413 -0.000000186 28 6 -0.000000761 -0.000001009 -0.000000181 29 6 -0.000001170 -0.000000663 -0.000000292 30 6 -0.000000869 -0.000000454 -0.000000087 31 6 -0.000001389 -0.000001120 0.000000106 32 1 0.000001633 0.000001064 0.000000247 33 1 -0.000000653 0.000002362 0.000000103 34 1 0.000000872 -0.000001024 -0.000000020 35 1 -0.000001873 -0.000002009 -0.000000246 36 1 -0.000000507 0.000001088 0.000000015 37 1 0.000001916 -0.000001029 0.000000089 38 1 0.000001255 -0.000001019 0.000000018 39 1 0.000000494 -0.000001407 -0.000000033 40 1 -0.000002017 -0.000000610 -0.000000152 41 1 -0.000001270 -0.000000296 -0.000000069 42 1 -0.000000267 0.000002124 0.000000101 43 1 0.000000897 0.000002307 0.000000175 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002432 RMS 0.000000962 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000457 RMS 0.000000126 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 69 DE= 4.05D-11 DEPred=-1.53D-11 R=-2.65D+00 Trust test=-2.65D+00 RLast= 1.02D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 ITU= -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 -1 -1 0 -1 ITU= -1 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 ITU= 1 1 1 1 1 1 -1 1 0 Eigenvalues --- 0.00114 0.00201 0.00351 0.00952 0.01153 Eigenvalues --- 0.01233 0.01541 0.01593 0.01663 0.01813 Eigenvalues --- 0.01860 0.01964 0.01984 0.02041 0.02102 Eigenvalues --- 0.02121 0.02152 0.02161 0.02166 0.02197 Eigenvalues --- 0.02213 0.02223 0.02244 0.02257 0.02385 Eigenvalues --- 0.02461 0.02525 0.02539 0.02597 0.02763 Eigenvalues --- 0.03163 0.03452 0.05021 0.05257 0.05642 Eigenvalues --- 0.05897 0.06089 0.06612 0.06933 0.07318 Eigenvalues --- 0.07933 0.08279 0.09231 0.10193 0.12116 Eigenvalues --- 0.13062 0.15364 0.15850 0.15921 0.15959 Eigenvalues --- 0.15989 0.16002 0.16009 0.16022 0.16113 Eigenvalues --- 0.16618 0.17831 0.19025 0.20555 0.20796 Eigenvalues --- 0.22016 0.22716 0.22861 0.22978 0.23802 Eigenvalues --- 0.23986 0.24255 0.24630 0.24752 0.24982 Eigenvalues --- 0.25027 0.25310 0.25482 0.25997 0.28203 Eigenvalues --- 0.29332 0.30177 0.30546 0.31155 0.32560 Eigenvalues --- 0.33243 0.34224 0.34390 0.34855 0.34999 Eigenvalues --- 0.35136 0.35184 0.35275 0.35376 0.35408 Eigenvalues --- 0.35433 0.35464 0.35623 0.35710 0.35781 Eigenvalues --- 0.35991 0.36149 0.36789 0.40286 0.41935 Eigenvalues --- 0.42198 0.42555 0.44555 0.45827 0.46597 Eigenvalues --- 0.46735 0.47933 0.48415 0.49134 0.50272 Eigenvalues --- 0.50749 0.51325 0.52209 0.52423 0.53608 Eigenvalues --- 0.54885 0.56524 0.56864 0.58295 0.60942 Eigenvalues --- 0.64495 0.68607 1.28364 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 69 68 67 66 65 64 63 62 61 60 RFO step: Lambda=-3.52924824D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.21935 0.78065 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002496 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29304 -0.00000 -0.00000 -0.00000 -0.00000 3.29304 R2 3.24018 0.00000 0.00000 -0.00000 0.00000 3.24018 R3 2.53678 0.00000 -0.00000 0.00000 -0.00000 2.53678 R4 2.55221 0.00000 -0.00000 0.00000 -0.00000 2.55221 R5 1.84800 0.00000 -0.00000 0.00000 0.00000 1.84800 R6 2.60080 0.00000 0.00000 -0.00000 0.00000 2.60080 R7 2.55997 -0.00000 -0.00000 -0.00000 -0.00000 2.55997 R8 2.49910 -0.00000 -0.00000 -0.00000 -0.00000 2.49910 R9 2.55995 0.00000 -0.00000 0.00000 0.00000 2.55995 R10 2.49648 0.00000 0.00000 -0.00000 0.00000 2.49648 R11 2.53354 0.00000 0.00000 0.00000 0.00000 2.53354 R12 2.74557 0.00000 0.00000 -0.00000 0.00000 2.74557 R13 2.45942 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-0.00000 0.00000 -0.00185 D109 0.00090 -0.00000 -0.00000 -0.00000 -0.00000 0.00090 D110 3.14146 0.00000 -0.00000 0.00000 -0.00000 3.14146 D111 -3.13897 -0.00000 -0.00000 -0.00000 -0.00000 -3.13897 D112 0.00159 0.00000 -0.00000 -0.00000 -0.00000 0.00159 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000126 0.000006 NO RMS Displacement 0.000025 0.000004 NO Predicted change in Energy=-6.409457D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.698625 5.255617 7.297030 2 9 0 -1.098341 8.020872 3.889217 3 9 0 3.916403 9.708278 4.006356 4 8 0 3.114785 5.639114 4.848445 5 1 0 3.293425 5.419489 3.912402 6 7 0 5.245561 7.458533 0.932355 7 7 0 4.379171 6.034001 2.446615 8 7 0 4.970322 7.082083 3.068861 9 7 0 2.057547 7.509881 8.469824 10 7 0 -0.507698 9.397692 15.390487 11 6 0 4.568130 6.309405 1.168452 12 6 0 5.475825 7.918194 2.150801 13 6 0 4.955345 7.170358 4.518993 14 6 0 3.553388 6.928330 5.047697 15 6 0 2.441478 8.032683 4.942333 16 6 0 1.081358 7.560694 4.600092 17 6 0 0.136005 8.437684 4.212810 18 6 0 0.376380 9.857403 4.376357 19 6 0 1.664960 10.258638 4.339087 20 6 0 2.680460 9.398548 4.454184 21 6 0 3.101077 7.551029 6.299583 22 6 0 2.320459 6.882260 7.360415 23 6 0 1.044209 5.475815 8.866492 24 6 0 1.333871 6.725485 9.339876 25 6 0 0.939465 7.282818 10.648348 26 6 0 0.403392 6.470794 11.655544 27 6 0 0.027343 7.009764 12.875259 28 6 0 0.189753 8.380486 13.107045 29 6 0 0.730872 9.201245 12.111661 30 6 0 1.101379 8.651351 10.894495 31 6 0 -0.195966 8.943281 14.369973 32 1 0 4.204417 5.657427 0.387763 33 1 0 5.989652 8.831481 2.410311 34 1 0 0.851257 6.506414 4.679743 35 1 0 -0.454237 10.488462 4.687129 36 1 0 3.741214 8.326385 6.707728 37 1 0 0.481625 4.685475 9.341283 38 1 0 0.286157 5.404482 11.497230 39 1 0 -0.385518 6.374020 13.650085 40 1 0 0.857256 10.262454 12.293537 41 1 0 1.520973 9.280575 10.118836 42 1 0 5.341387 8.145041 4.803997 43 1 0 5.601834 6.391958 4.932269 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.204118 0.000000 3 F 5.964333 5.292326 0.000000 4 O 2.854497 4.933895 4.231998 0.000000 5 H 3.745123 5.104443 4.334818 0.977917 0.000000 6 N 7.612009 7.021705 4.034537 4.815210 4.104780 7 N 5.596225 6.002657 4.018365 2.742880 1.924839 8 N 5.649548 6.195400 2.981031 2.948236 2.507542 9 N 2.566316 5.585938 5.311388 4.210927 5.164032 10 N 9.355677 11.598436 12.217511 11.763671 12.728750 11 C 6.848649 6.514643 4.475577 4.012960 3.153742 12 C 6.916664 6.800904 3.013185 4.248058 3.756280 13 C 4.689345 6.145495 2.789845 2.416797 2.489072 14 C 3.361192 4.916737 2.990700 1.376282 1.906064 15 C 3.715982 3.693171 2.420553 2.488238 2.935192 16 C 3.601093 2.338417 3.605846 2.808732 3.154508 17 C 4.698909 1.342407 3.993550 4.136322 4.378247 18 C 5.608484 2.405193 3.562429 5.051306 5.330993 19 C 5.812123 3.584106 2.341495 4.868412 5.123604 20 C 5.119536 4.061591 1.350570 3.804921 4.062286 21 C 2.868918 4.864743 3.252288 2.400294 3.206103 22 C 1.742603 5.003384 4.667241 2.913136 3.869775 23 C 1.714631 5.986744 7.055790 4.523125 5.441061 24 C 2.542986 6.107648 6.634227 4.952254 5.916329 25 C 3.989636 7.098114 7.672097 6.408795 7.374692 26 C 4.706477 8.060631 9.018461 7.374276 8.331492 27 C 6.081682 9.112544 10.053070 8.708659 9.671043 28 C 6.767405 9.314336 9.923381 9.180164 10.146020 29 C 6.299620 8.505757 8.723570 8.433631 9.385958 30 C 4.982918 7.369545 7.515844 7.048553 7.999976 31 C 8.198467 10.559894 11.175928 10.608397 11.573839 32 H 7.360599 6.779771 5.439354 4.591875 3.648233 33 H 7.421573 7.285869 2.759437 4.939692 4.600827 34 H 3.022039 2.592189 4.483359 2.429862 2.781079 35 H 6.231297 2.672177 4.491618 6.023297 6.351351 36 H 3.734845 5.608800 3.039364 3.327278 4.057636 37 H 2.446451 6.583783 8.092447 5.294201 6.157738 38 H 4.433837 8.163590 9.370942 7.229284 8.159258 39 H 6.779070 9.924454 11.073632 9.500583 10.453143 40 H 7.123300 8.915248 8.851151 9.049924 9.981616 41 H 4.918784 6.874286 6.579014 6.601326 7.521263 42 H 5.275765 6.505562 2.260647 3.352521 3.523879 43 H 4.703021 6.973784 3.833533 2.599848 2.704548 6 7 8 9 10 6 N 0.000000 7 N 2.252311 0.000000 8 N 2.186807 1.354668 0.000000 9 N 8.184100 6.621722 6.151233 0.000000 10 N 15.681132 14.238670 13.681858 7.618392 0.000000 11 C 1.354677 1.321081 2.090537 7.813719 15.413236 12 C 1.322467 2.200077 1.340690 7.195929 14.604135 13 C 3.609881 2.432701 1.452894 4.911372 12.369125 14 C 4.481139 2.871824 2.438675 3.779774 11.382595 15 C 4.926708 3.738715 3.287642 3.586630 10.941883 16 C 5.550074 4.224196 4.206873 3.991284 11.060392 17 C 6.150421 5.186675 5.149455 4.761859 11.237279 18 C 6.428425 5.862136 5.524151 5.009356 11.059114 19 C 5.680415 5.366185 4.757036 4.977225 11.295801 20 C 4.769348 4.270378 3.539576 4.481121 11.391535 21 C 5.780528 4.333620 3.761855 2.408442 9.953791 22 C 7.085779 5.394745 5.047687 1.301468 8.877383 23 C 9.194186 7.255919 7.183800 2.306865 7.768658 24 C 9.301886 7.567632 7.257863 1.376944 6.866000 25 C 10.628916 8.981066 8.587009 2.459193 5.390256 26 C 11.807159 10.040019 9.744827 3.736943 4.831834 27 C 13.040865 11.342272 10.981973 4.876444 3.509251 28 C 13.214925 11.691962 11.193964 5.074488 2.595237 29 C 12.181804 10.805306 10.209605 4.228919 3.510462 30 C 10.855472 9.431920 8.869717 2.845389 4.833229 31 C 14.573409 13.098178 12.564622 6.476474 1.159791 32 H 2.150476 2.100290 3.131220 8.565066 16.164014 33 H 2.150119 3.228136 2.129111 7.343417 14.526566 34 H 5.853149 4.201929 4.460160 4.102048 11.177044 35 H 7.467696 6.944347 6.606666 5.430449 10.758928 36 H 6.030851 4.880482 4.037370 2.570291 9.725803 37 H 10.054601 8.034042 8.076844 3.349663 7.731534 38 H 11.850375 9.953024 9.787398 4.090931 5.633239 39 H 13.950837 12.179311 11.880601 5.838994 3.490920 40 H 12.497826 11.280318 10.588991 4.861907 3.493138 41 H 10.078880 8.807526 8.150677 2.478409 5.649737 42 H 3.933203 3.307507 2.068397 4.962390 12.159552 43 H 4.154976 2.793119 2.085035 5.130888 12.479388 11 12 13 14 15 11 C 0.000000 12 C 2.092158 0.000000 13 C 3.480992 2.537419 0.000000 14 C 4.057255 3.614914 1.517758 0.000000 15 C 4.662029 4.124685 2.691161 1.570681 0.000000 16 C 5.049699 5.043628 3.894447 2.590592 1.479807 17 C 5.782856 5.747646 4.992584 3.828014 2.451823 18 C 6.360009 5.892196 5.311071 4.373048 2.813283 19 C 5.837616 4.978852 4.516245 3.893486 2.433467 20 C 4.888982 3.912939 3.184985 2.686306 1.470031 21 C 5.479269 4.794438 2.598792 1.469543 1.584042 22 C 6.612156 6.178154 3.885783 2.621240 2.680529 23 C 8.507215 8.408623 6.088449 4.794682 4.887633 24 C 8.798053 8.382192 6.045983 4.836342 4.719528 25 C 10.197214 9.653527 7.328638 6.190762 5.947852 26 C 11.284954 10.870358 8.493528 7.334538 7.187523 27 C 12.576112 12.063383 9.702483 8.585473 8.354982 28 C 12.883694 12.173560 9.895954 8.853015 8.476659 29 C 11.951616 11.107635 8.922964 7.939290 7.462639 30 C 10.587681 9.804361 7.595618 6.570098 6.132442 31 C 14.279849 13.510299 11.257045 10.248049 9.831871 32 H 1.080203 3.136216 4.463174 4.873810 5.430830 33 H 3.150208 1.079563 2.876744 4.063640 4.431563 34 H 5.116944 5.456675 4.160553 2.759514 2.219742 35 H 7.420901 6.942973 6.348358 5.372672 3.805410 36 H 5.952780 4.892963 2.757005 2.178426 2.211830 37 H 9.280724 9.332500 7.031593 5.735940 5.864775 38 H 11.217747 10.982129 8.579944 7.388734 7.383733 39 H 13.428848 12.998975 10.608290 9.477516 9.304193 40 H 12.375973 11.388672 9.316594 8.419484 7.843586 41 H 9.910721 8.999251 6.899722 5.948127 5.403771 42 H 4.145441 2.666268 1.086398 2.176399 2.905380 43 H 3.904060 3.175192 1.093001 2.120648 3.560888 16 17 18 19 20 16 C 0.000000 17 C 1.346399 0.000000 18 C 2.412866 1.449182 0.000000 19 C 2.772655 2.381076 1.350117 0.000000 20 C 2.440518 2.730526 2.350615 1.335755 0.000000 21 C 2.639626 3.732617 4.054890 3.638285 2.644947 22 C 3.100810 4.135045 4.640638 4.577994 3.861021 23 C 4.748712 5.590551 6.309170 6.614992 6.126468 24 C 4.819428 5.536544 5.946614 6.131939 5.729621 25 C 6.056297 6.587519 6.803192 7.013459 6.773112 26 C 7.171256 7.702885 8.028475 8.334857 8.100393 27 C 8.360195 8.780022 8.970073 9.279181 9.146575 28 C 8.592744 8.894581 8.856694 9.087396 9.061571 29 C 7.696617 7.957936 7.771174 7.899589 7.904225 30 C 6.388226 6.754444 6.668306 6.773061 6.673035 31 C 9.949556 10.175156 10.051645 10.286490 10.334600 32 H 5.578499 6.238012 6.942806 6.575177 5.731860 33 H 5.522807 6.137529 6.035452 4.945696 3.930615 34 H 1.082034 2.111733 3.398041 3.854522 3.429476 35 H 3.307181 2.186104 1.088457 2.159849 3.326935 36 H 3.478972 4.385719 4.370516 3.695252 2.711677 37 H 5.577226 6.363942 7.170105 7.581714 7.136643 38 H 7.269945 7.892125 8.399017 8.758021 8.443326 39 H 9.244581 9.674340 9.935617 10.295115 10.154437 40 H 8.157133 8.315536 7.942106 7.995353 8.094805 41 H 5.797222 6.124520 5.883781 5.863687 5.783304 42 H 4.304752 5.247013 5.269379 4.266093 2.962125 43 H 4.680917 5.880297 6.294737 5.549959 4.219309 21 22 23 24 25 21 C 0.000000 22 C 1.477153 0.000000 23 C 3.889246 2.423875 0.000000 24 C 3.612191 2.217251 1.367359 0.000000 25 C 4.863770 3.588606 2.539929 1.475897 0.000000 26 C 6.093499 4.721502 3.029759 2.508580 1.400429 27 C 7.278758 5.973955 4.411035 3.779783 2.421913 28 C 7.450191 6.309385 5.210518 4.270783 2.795020 29 C 6.490095 5.520762 4.950569 3.765075 2.421810 30 C 5.130567 4.135887 3.768301 2.485931 1.399889 31 C 8.828366 7.727490 6.621907 5.706215 4.230465 32 H 6.304975 7.325804 9.050345 9.461560 10.889509 33 H 5.010974 6.462660 8.797737 8.609901 9.786112 34 H 2.962566 3.079906 4.316044 4.690176 6.019537 35 H 4.885568 5.277318 6.696196 6.245429 6.910477 36 H 1.085143 2.128390 4.478822 3.909781 4.946444 37 H 4.932025 3.482960 1.080076 2.210874 2.943505 38 H 6.288638 4.841017 2.738707 2.738052 2.162304 39 H 8.220193 6.865898 5.072835 4.653786 3.404691 40 H 6.950830 6.156490 5.889949 4.632648 3.404650 41 H 4.480485 3.741654 4.033840 2.677736 2.146991 42 H 2.758372 4.154021 6.488017 6.216874 7.367277 43 H 3.076813 4.111412 6.090104 6.144408 7.429998 26 27 28 29 30 26 C 0.000000 27 C 1.385499 0.000000 28 C 2.408199 1.399635 0.000000 29 C 2.787589 2.425000 1.399015 0.000000 30 C 2.412719 2.787793 2.408279 1.386057 0.000000 31 C 3.720289 2.454083 1.435446 2.454699 3.721193 32 H 11.919406 13.236855 13.612961 12.730827 11.357106 33 H 11.056829 12.181253 12.176302 11.041181 9.793316 34 H 6.990254 8.252193 8.658473 7.906328 6.579245 35 H 8.089252 8.909475 8.703636 7.627916 6.657801 36 H 6.250212 7.318795 7.318952 6.247402 4.960176 37 H 2.923916 4.254136 5.283867 5.303706 4.304037 38 H 1.084356 2.131403 3.384877 3.871783 3.401476 39 H 2.147077 1.083965 2.156788 3.406799 3.871741 40 H 3.871656 3.406926 2.156191 1.084074 2.147689 41 H 3.391951 3.871096 3.392890 2.145205 1.083341 42 H 8.609912 9.730015 9.774219 8.704847 7.438291 43 H 8.498966 9.723565 10.003590 9.119322 7.804299 31 32 33 34 35 31 C 0.000000 32 H 15.022064 0.000000 33 H 13.465061 4.165620 0.000000 34 H 10.046669 5.512309 6.079421 0.000000 35 H 9.808760 7.970351 7.032296 4.190593 0.000000 36 H 8.636662 6.876035 4.876309 3.972011 5.134121 37 H 6.623878 9.745225 9.775791 5.018208 7.497443 38 H 4.583469 11.782912 11.262605 6.929050 8.530681 39 H 2.674934 14.052409 13.153495 9.056168 9.862451 40 H 2.676019 13.196864 11.227971 8.489861 7.721952 41 H 4.597153 10.724825 8.921442 6.142331 5.904565 42 H 11.081848 5.194618 2.573166 4.781402 6.252562 43 H 11.366353 4.810909 3.530148 4.758660 7.315560 36 37 38 39 40 36 H 0.000000 37 H 5.551284 0.000000 38 H 6.588950 2.281071 0.000000 39 H 8.308908 4.708385 2.454778 0.000000 40 H 6.577753 6.321360 4.955820 4.301701 0.000000 41 H 4.180383 4.774911 4.295211 4.955047 2.476678 42 H 2.493518 7.494854 8.824136 10.685842 8.982432 43 H 3.218100 6.969076 8.504719 10.575869 9.574969 41 42 43 41 H 0.000000 42 H 6.643231 0.000000 43 H 7.204027 1.776959 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3249913 0.0642611 0.0618947 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.0082090172 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2862.9740879458 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ 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-94797.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= 36561243. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1314. Iteration 1 A*A^-1 deviation from orthogonality is 2.59D-15 for 3279 1792. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1314. Iteration 1 A^-1*A deviation from orthogonality is 1.67D-15 for 3339 361. Error on total polarization charges = 0.00838 SCF Done: E(RwB97XD) = -1754.31092692 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 0.000001613 -0.000000328 0.000000122 2 9 -0.000000126 -0.000002422 -0.000000149 3 9 -0.000001484 0.000001034 -0.000000002 4 8 0.000001461 0.000000542 0.000000110 5 1 0.000001644 0.000000628 0.000000200 6 7 0.000000365 0.000001833 0.000000069 7 7 0.000001307 0.000001383 0.000000195 8 7 0.000000465 0.000001711 0.000000137 9 7 -0.000000062 0.000000021 -0.000000014 10 7 -0.000001625 -0.000001411 -0.000000237 11 6 0.000001114 0.000001345 0.000000221 12 6 -0.000000023 0.000002016 0.000000195 13 6 0.000000466 0.000001850 0.000000073 14 6 0.000000445 0.000000728 0.000000093 15 6 -0.000000144 0.000000276 -0.000000049 16 6 0.000000105 -0.000000874 -0.000000050 17 6 -0.000000594 -0.000001651 -0.000000138 18 6 -0.000001490 -0.000001384 -0.000000199 19 6 -0.000001573 -0.000000532 -0.000000149 20 6 -0.000001128 0.000000292 -0.000000159 21 6 0.000000105 0.000000643 0.000000103 22 6 0.000000459 0.000000135 0.000000050 23 6 0.000001434 -0.000000648 0.000000072 24 6 0.000000473 -0.000000478 0.000000027 25 6 0.000000068 -0.000000639 -0.000000046 26 6 0.000000586 -0.000000953 -0.000000041 27 6 0.000000153 -0.000001196 -0.000000058 28 6 -0.000000811 -0.000001076 -0.000000168 29 6 -0.000001335 -0.000000697 -0.000000186 30 6 -0.000000904 -0.000000562 -0.000000107 31 6 -0.000001284 -0.000001200 -0.000000071 32 1 0.000001618 0.000001073 0.000000176 33 1 -0.000000667 0.000002442 0.000000091 34 1 0.000000841 -0.000001080 0.000000008 35 1 -0.000001972 -0.000001918 -0.000000255 36 1 -0.000000497 0.000001086 0.000000037 37 1 0.000001932 -0.000001039 0.000000082 38 1 0.000001335 -0.000001067 0.000000047 39 1 0.000000566 -0.000001414 -0.000000033 40 1 -0.000002109 -0.000000606 -0.000000198 41 1 -0.000001328 -0.000000271 -0.000000119 42 1 -0.000000301 0.000002110 0.000000111 43 1 0.000000903 0.000002299 0.000000211 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002442 RMS 0.000000965 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 0.000000028 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 70 DE= -5.18D-11 DEPred=-6.41D-11 R= 8.09D-01 Trust test= 8.09D-01 RLast= 6.88D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 ITU= 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 -1 -1 0 ITU= -1 -1 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 ITU= 1 1 1 1 1 1 1 -1 1 0 Eigenvalues --- 0.00184 0.00259 0.00341 0.00950 0.01145 Eigenvalues --- 0.01233 0.01538 0.01585 0.01659 0.01815 Eigenvalues --- 0.01860 0.01927 0.01973 0.02041 0.02102 Eigenvalues --- 0.02114 0.02145 0.02156 0.02164 0.02196 Eigenvalues --- 0.02212 0.02223 0.02243 0.02251 0.02385 Eigenvalues --- 0.02460 0.02518 0.02538 0.02597 0.02766 Eigenvalues --- 0.03096 0.03447 0.05025 0.05288 0.05540 Eigenvalues --- 0.05770 0.05873 0.06558 0.06730 0.07238 Eigenvalues --- 0.07862 0.08267 0.09222 0.10193 0.12169 Eigenvalues --- 0.13032 0.15074 0.15851 0.15946 0.15958 Eigenvalues --- 0.15980 0.16001 0.16009 0.16011 0.16115 Eigenvalues --- 0.16577 0.17664 0.19032 0.20592 0.20791 Eigenvalues --- 0.22027 0.22682 0.22890 0.22962 0.23837 Eigenvalues --- 0.23995 0.24236 0.24597 0.24673 0.25004 Eigenvalues --- 0.25034 0.25355 0.25471 0.25998 0.28155 Eigenvalues --- 0.29060 0.29916 0.30391 0.30943 0.32396 Eigenvalues --- 0.33283 0.34041 0.34389 0.34766 0.34999 Eigenvalues --- 0.35156 0.35168 0.35280 0.35389 0.35416 Eigenvalues --- 0.35449 0.35471 0.35630 0.35695 0.35781 Eigenvalues --- 0.35991 0.36141 0.36882 0.40314 0.41904 Eigenvalues --- 0.42182 0.42553 0.43845 0.45829 0.46545 Eigenvalues --- 0.46622 0.47724 0.48161 0.48996 0.50254 Eigenvalues --- 0.50897 0.51263 0.51783 0.52395 0.53534 Eigenvalues --- 0.54812 0.56436 0.56907 0.58194 0.60903 Eigenvalues --- 0.64463 0.68458 1.28417 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 70 69 68 67 66 65 64 63 62 61 RFO step: Lambda=-1.13659300D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 0.88379 0.11621 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001120 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29304 0.00000 0.00000 0.00000 0.00000 3.29304 R2 3.24018 -0.00000 -0.00000 0.00000 0.00000 3.24018 R3 2.53678 -0.00000 0.00000 -0.00000 -0.00000 2.53678 R4 2.55221 -0.00000 0.00000 -0.00000 -0.00000 2.55221 R5 1.84800 -0.00000 -0.00000 -0.00000 -0.00000 1.84800 R6 2.60080 0.00000 -0.00000 0.00000 0.00000 2.60080 R7 2.55997 0.00000 0.00000 -0.00000 -0.00000 2.55997 R8 2.49910 0.00000 0.00000 -0.00000 -0.00000 2.49910 R9 2.55995 -0.00000 -0.00000 -0.00000 -0.00000 2.55995 R10 2.49648 -0.00000 -0.00000 0.00000 -0.00000 2.49648 R11 2.53354 -0.00000 -0.00000 -0.00000 -0.00000 2.53354 R12 2.74557 -0.00000 -0.00000 0.00000 0.00000 2.74557 R13 2.45942 0.00000 -0.00000 -0.00000 -0.00000 2.45942 R14 2.60205 0.00000 -0.00000 0.00000 0.00000 2.60205 R15 2.19169 -0.00000 -0.00000 -0.00000 -0.00000 2.19169 R16 2.04129 0.00000 0.00000 0.00000 0.00000 2.04129 R17 2.04008 0.00000 0.00000 0.00000 0.00000 2.04008 R18 2.86815 0.00000 0.00000 0.00000 0.00000 2.86815 R19 2.05300 0.00000 -0.00000 0.00000 0.00000 2.05300 R20 2.06547 -0.00000 0.00000 -0.00000 -0.00000 2.06547 R21 2.96816 0.00000 0.00000 -0.00000 -0.00000 2.96816 R22 2.77703 0.00000 -0.00000 0.00000 0.00000 2.77703 R23 2.79643 0.00000 -0.00000 0.00000 0.00000 2.79643 R24 2.77796 -0.00000 -0.00000 0.00000 0.00000 2.77796 R25 2.99340 0.00000 -0.00000 -0.00000 -0.00000 2.99340 R26 2.54433 0.00000 0.00000 -0.00000 -0.00000 2.54433 R27 2.04475 0.00000 0.00000 0.00000 0.00000 2.04475 R28 2.73856 0.00000 -0.00000 0.00000 0.00000 2.73856 R29 2.55135 0.00000 0.00000 -0.00000 -0.00000 2.55135 R30 2.05689 0.00000 0.00000 0.00000 0.00000 2.05689 R31 2.52421 -0.00000 0.00000 -0.00000 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-0.00000 0.00000 0.00090 D110 3.14146 -0.00000 0.00000 -0.00000 -0.00000 3.14146 D111 -3.13897 0.00000 0.00000 0.00000 0.00000 -3.13897 D112 0.00159 -0.00000 0.00000 0.00000 0.00000 0.00159 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000065 0.000006 NO RMS Displacement 0.000011 0.000004 NO Predicted change in Energy=-3.441437D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.698639 5.255612 7.297033 2 9 0 -1.098346 8.020881 3.889246 3 9 0 3.916400 9.708274 4.006339 4 8 0 3.114785 5.639113 4.848442 5 1 0 3.293419 5.419490 3.912398 6 7 0 5.245568 7.458528 0.932351 7 7 0 4.379160 6.034006 2.446609 8 7 0 4.970320 7.082082 3.068855 9 7 0 2.057549 7.509881 8.469822 10 7 0 -0.507716 9.397697 15.390477 11 6 0 4.568124 6.309407 1.168446 12 6 0 5.475834 7.918187 2.150796 13 6 0 4.955346 7.170356 4.518988 14 6 0 3.553389 6.928329 5.047695 15 6 0 2.441481 8.032682 4.942335 16 6 0 1.081357 7.560696 4.600102 17 6 0 0.136003 8.437689 4.212830 18 6 0 0.376382 9.857408 4.376380 19 6 0 1.664963 10.258638 4.339099 20 6 0 2.680463 9.398547 4.454184 21 6 0 3.101083 7.551027 6.299583 22 6 0 2.320466 6.882258 7.360416 23 6 0 1.044221 5.475811 8.866494 24 6 0 1.333876 6.725484 9.339876 25 6 0 0.939465 7.282817 10.648345 26 6 0 0.403396 6.470793 11.655543 27 6 0 0.027342 7.009765 12.875256 28 6 0 0.189743 8.380488 13.107038 29 6 0 0.730859 9.201248 12.111653 30 6 0 1.101371 8.651353 10.894489 31 6 0 -0.195980 8.943284 14.369964 32 1 0 4.204405 5.657433 0.387756 33 1 0 5.989671 8.831468 2.410308 34 1 0 0.851256 6.506416 4.679751 35 1 0 -0.454230 10.488467 4.687163 36 1 0 3.741222 8.326382 6.707727 37 1 0 0.481640 4.685470 9.341287 38 1 0 0.286168 5.404480 11.497232 39 1 0 -0.385516 6.374020 13.650083 40 1 0 0.857236 10.262458 12.293526 41 1 0 1.520962 9.280577 10.118828 42 1 0 5.341388 8.145038 4.803992 43 1 0 5.601834 6.391956 4.932263 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.204119 0.000000 3 F 5.964338 5.292324 0.000000 4 O 2.854495 4.933898 4.231997 0.000000 5 H 3.745121 5.104447 4.334813 0.977917 0.000000 6 N 7.612012 7.021732 4.034532 4.815213 4.104784 7 N 5.596223 6.002661 4.018352 2.742879 1.924838 8 N 5.649547 6.195410 2.981025 2.948237 2.507544 9 N 2.566316 5.585918 5.311397 4.210928 5.164031 10 N 9.355677 11.598396 12.217523 11.763671 12.728749 11 C 6.848651 6.514659 4.475564 4.012962 3.153744 12 C 6.916666 6.800927 3.013185 4.248062 3.756284 13 C 4.689341 6.145499 2.789846 2.416797 2.489073 14 C 3.361191 4.916739 2.990701 1.376282 1.906063 15 C 3.715984 3.693172 2.420554 2.488238 2.935190 16 C 3.601096 2.338417 3.605844 2.808734 3.154508 17 C 4.698910 1.342406 3.993548 4.136324 4.378249 18 C 5.608485 2.405194 3.562429 5.051307 5.330994 19 C 5.812123 3.584105 2.341495 4.868411 5.123602 20 C 5.119540 4.061591 1.350569 3.804921 4.062284 21 C 2.868918 4.864740 3.252295 2.400294 3.206103 22 C 1.742603 5.003375 4.667248 2.913137 3.869774 23 C 1.714631 5.986734 7.055797 4.523124 5.441060 24 C 2.542986 6.107629 6.634236 4.952253 5.916328 25 C 3.989636 7.098087 7.672107 6.408795 7.374691 26 C 4.706477 8.060606 9.018470 7.374276 8.331492 27 C 6.081682 9.112514 10.053080 8.708659 9.671042 28 C 6.767405 9.314300 9.923392 9.180164 10.146019 29 C 6.299619 8.505719 8.723581 8.433632 9.385957 30 C 4.982918 7.369510 7.515855 7.048553 7.999975 31 C 8.198467 10.559856 11.175939 10.608398 11.573838 32 H 7.360600 6.779785 5.439338 4.591876 3.648235 33 H 7.421576 7.285897 2.759448 4.939696 4.600831 34 H 3.022042 2.592190 4.483357 2.429863 2.781079 35 H 6.231296 2.672179 4.491618 6.023298 6.351351 36 H 3.734843 5.608796 3.039377 3.327278 4.057636 37 H 2.446451 6.583774 8.092454 5.294199 6.157737 38 H 4.433836 8.163571 9.370950 7.229283 8.159258 39 H 6.779069 9.924426 11.073641 9.500583 10.453143 40 H 7.123300 8.915206 8.851162 9.049924 9.981614 41 H 4.918784 6.874250 6.579025 6.601326 7.521261 42 H 5.275762 6.505564 2.260652 3.352521 3.523880 43 H 4.703015 6.973787 3.833535 2.599848 2.704551 6 7 8 9 10 6 N 0.000000 7 N 2.252311 0.000000 8 N 2.186807 1.354668 0.000000 9 N 8.184105 6.621720 6.151235 0.000000 10 N 15.681137 14.238669 13.681861 7.618392 0.000000 11 C 1.354677 1.321081 2.090537 7.813720 15.413236 12 C 1.322467 2.200077 1.340690 7.195935 14.604142 13 C 3.609881 2.432702 1.452894 4.911374 12.369130 14 C 4.481142 2.871821 2.438676 3.779775 11.382596 15 C 4.926716 3.738710 3.287643 3.586626 10.941878 16 C 5.550089 4.224194 4.206878 3.991274 11.060376 17 C 6.150444 5.186676 5.149463 4.761843 11.237249 18 C 6.428447 5.862137 5.524158 5.009338 11.059082 19 C 5.680430 5.366181 4.757039 4.977214 11.295782 20 C 4.769355 4.270371 3.539576 4.481119 11.391531 21 C 5.780532 4.333618 3.761856 2.408442 9.953792 22 C 7.085784 5.394743 5.047687 1.301468 8.877383 23 C 9.194190 7.255917 7.183800 2.306865 7.768658 24 C 9.301890 7.567630 7.257864 1.376944 6.866000 25 C 10.628920 8.981064 8.587011 2.459193 5.390256 26 C 11.807163 10.040017 9.744828 3.736943 4.831834 27 C 13.040869 11.342271 10.981975 4.876444 3.509251 28 C 13.214930 11.691961 11.193967 5.074488 2.595237 29 C 12.181809 10.805304 10.209608 4.228920 3.510463 30 C 10.855477 9.431918 8.869719 2.845390 4.833229 31 C 14.573414 13.098176 12.564625 6.476474 1.159791 32 H 2.150476 2.100290 3.131221 8.565065 16.164012 33 H 2.150119 3.228136 2.129111 7.343425 14.526577 34 H 5.853162 4.201928 4.460164 4.102039 11.177029 35 H 7.467720 6.944347 6.606673 5.430425 10.758883 36 H 6.030854 4.880480 4.037370 2.570293 9.725808 37 H 10.054605 8.034040 8.076844 3.349663 7.731533 38 H 11.850379 9.953023 9.787398 4.090931 5.633239 39 H 13.950842 12.179310 11.880602 5.838994 3.490920 40 H 12.497831 11.280316 10.588994 4.861907 3.493138 41 H 10.078885 8.807524 8.150679 2.478409 5.649737 42 H 3.933203 3.307506 2.068397 4.962392 12.159558 43 H 4.154973 2.793124 2.085035 5.130890 12.479396 11 12 13 14 15 11 C 0.000000 12 C 2.092158 0.000000 13 C 3.480992 2.537418 0.000000 14 C 4.057255 3.614919 1.517758 0.000000 15 C 4.662030 4.124694 2.691160 1.570680 0.000000 16 C 5.049706 5.043642 3.894449 2.590592 1.479808 17 C 5.782868 5.747666 4.992587 3.828015 2.451823 18 C 6.360020 5.892216 5.311072 4.373047 2.813283 19 C 5.837620 4.978868 4.516244 3.893484 2.433465 20 C 4.888980 3.912949 3.184985 2.686305 1.470031 21 C 5.479270 4.794443 2.598792 1.469544 1.584041 22 C 6.612157 6.178158 3.885782 2.621240 2.680528 23 C 8.507216 8.408627 6.088448 4.794681 4.887633 24 C 8.798054 8.382197 6.045983 4.836342 4.719525 25 C 10.197214 9.653532 7.328640 6.190763 5.947848 26 C 11.284955 10.870363 8.493530 7.334538 7.187520 27 C 12.576113 12.063389 9.702486 8.585474 8.354978 28 C 12.883694 12.173566 9.895958 8.853016 8.476654 29 C 11.951616 11.107642 8.922969 7.939291 7.462633 30 C 10.587681 9.804367 7.595622 6.570099 6.132437 31 C 14.279849 13.510306 11.257050 10.248050 9.831866 32 H 1.080203 3.136216 4.463174 4.873810 5.430829 33 H 3.150208 1.079563 2.876744 4.063646 4.431576 34 H 5.116950 5.456687 4.160555 2.759514 2.219742 35 H 7.420913 6.942994 6.348358 5.372670 3.805409 36 H 5.952780 4.892967 2.757004 2.178427 2.211831 37 H 9.280725 9.332502 7.031591 5.735939 5.864775 38 H 11.217748 10.982132 8.579944 7.388734 7.383732 39 H 13.428849 12.998980 10.608292 9.477517 9.304190 40 H 12.375973 11.388680 9.316600 8.419485 7.843579 41 H 9.910721 8.999259 6.899727 5.948128 5.403765 42 H 4.145440 2.666268 1.086398 2.176399 2.905378 43 H 3.904061 3.175188 1.093001 2.120648 3.560887 16 17 18 19 20 16 C 0.000000 17 C 1.346399 0.000000 18 C 2.412866 1.449183 0.000000 19 C 2.772653 2.381075 1.350117 0.000000 20 C 2.440518 2.730526 2.350615 1.335754 0.000000 21 C 2.639625 3.732614 4.054885 3.638282 2.644948 22 C 3.100806 4.135037 4.640629 4.577988 3.861022 23 C 4.748708 5.590543 6.309162 6.614988 6.126470 24 C 4.819419 5.536528 5.946598 6.131930 5.729620 25 C 6.056285 6.587498 6.803170 7.013447 6.773110 26 C 7.171246 7.702866 8.028455 8.334846 8.100392 27 C 8.360183 8.780000 8.970050 9.279168 9.146573 28 C 8.592729 8.894554 8.856665 9.087380 9.061568 29 C 7.696600 7.957907 7.771142 7.899571 7.904221 30 C 6.388211 6.754417 6.668277 6.773044 6.673032 31 C 9.949540 10.175127 10.051614 10.286473 10.334597 32 H 5.578503 6.238022 6.942814 6.575178 5.731856 33 H 5.522825 6.137554 6.035478 4.945720 3.930632 34 H 1.082034 2.111733 3.398041 3.854521 3.429475 35 H 3.307181 2.186105 1.088457 2.159849 3.326936 36 H 3.478971 4.385716 4.370511 3.695249 2.711680 37 H 5.577224 6.363936 7.170099 7.581711 7.136645 38 H 7.269938 7.892111 8.399002 8.758013 8.443325 39 H 9.244570 9.674319 9.935595 10.295103 10.154435 40 H 8.157115 8.315504 7.942070 7.995332 8.094799 41 H 5.797205 6.124490 5.883749 5.863668 5.783299 42 H 4.304752 5.247014 5.269378 4.266091 2.962124 43 H 4.680918 5.880299 6.294737 5.549958 4.219309 21 22 23 24 25 21 C 0.000000 22 C 1.477153 0.000000 23 C 3.889247 2.423875 0.000000 24 C 3.612191 2.217251 1.367359 0.000000 25 C 4.863770 3.588606 2.539929 1.475897 0.000000 26 C 6.093499 4.721501 3.029758 2.508580 1.400429 27 C 7.278759 5.973955 4.411035 3.779783 2.421913 28 C 7.450191 6.309385 5.210517 4.270783 2.795020 29 C 6.490096 5.520763 4.950569 3.765075 2.421810 30 C 5.130568 4.135887 3.768301 2.485931 1.399889 31 C 8.828367 7.727490 6.621907 5.706215 4.230465 32 H 6.304975 7.325804 9.050346 9.461560 10.889508 33 H 5.010981 6.462666 8.797742 8.609908 9.786120 34 H 2.962565 3.079903 4.316041 4.690168 6.019527 35 H 4.885561 5.277306 6.696185 6.245407 6.910446 36 H 1.085143 2.128390 4.478822 3.909782 4.946447 37 H 4.932025 3.482960 1.080076 2.210874 2.943505 38 H 6.288638 4.841017 2.738707 2.738052 2.162304 39 H 8.220193 6.865898 5.072834 4.653786 3.404691 40 H 6.950832 6.156490 5.889949 4.632648 3.404650 41 H 4.480487 3.741655 4.033840 2.677736 2.146991 42 H 2.758371 4.154021 6.488016 6.216875 7.367280 43 H 3.076811 4.111411 6.090101 6.144409 7.430001 26 27 28 29 30 26 C 0.000000 27 C 1.385499 0.000000 28 C 2.408199 1.399635 0.000000 29 C 2.787589 2.425000 1.399016 0.000000 30 C 2.412719 2.787793 2.408279 1.386057 0.000000 31 C 3.720289 2.454083 1.435446 2.454699 3.721193 32 H 11.919406 13.236855 13.612960 12.730825 11.357104 33 H 11.056836 12.181261 12.176312 11.041193 9.793326 34 H 6.990245 8.252182 8.658459 7.906313 6.579231 35 H 8.089224 8.909442 8.703596 7.627872 6.657761 36 H 6.250214 7.318798 7.318955 6.247407 4.960180 37 H 2.923915 4.254136 5.283866 5.303705 4.304037 38 H 1.084356 2.131403 3.384877 3.871783 3.401476 39 H 2.147077 1.083965 2.156788 3.406799 3.871741 40 H 3.871656 3.406927 2.156191 1.084074 2.147689 41 H 3.391951 3.871096 3.392890 2.145205 1.083341 42 H 8.609914 9.730018 9.774224 8.704853 7.438296 43 H 8.498968 9.723569 10.003596 9.119329 7.804305 31 32 33 34 35 31 C 0.000000 32 H 15.022062 0.000000 33 H 13.465072 4.165620 0.000000 34 H 10.046655 5.512313 6.079436 0.000000 35 H 9.808717 7.970362 7.032323 4.190594 0.000000 36 H 8.636667 6.876035 4.876315 3.972011 5.134113 37 H 6.623877 9.745225 9.775796 5.018205 7.497433 38 H 4.583469 11.782912 11.262610 6.929043 8.530659 39 H 2.674934 14.052409 13.153502 9.056158 9.862420 40 H 2.676019 13.196861 11.227984 8.489845 7.721903 41 H 4.597153 10.724822 8.921454 6.142316 5.904521 42 H 11.081853 5.194617 2.573165 4.781402 6.252559 43 H 11.366360 4.810912 3.530141 4.758661 7.315558 36 37 38 39 40 36 H 0.000000 37 H 5.551284 0.000000 38 H 6.588950 2.281071 0.000000 39 H 8.308910 4.708384 2.454778 0.000000 40 H 6.577759 6.321359 4.955820 4.301701 0.000000 41 H 4.180389 4.774911 4.295211 4.955047 2.476678 42 H 2.493517 7.494853 8.824136 10.685844 8.982439 43 H 3.218098 6.969073 8.504718 10.575872 9.574977 41 42 43 41 H 0.000000 42 H 6.643237 0.000000 43 H 7.204034 1.776959 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3249918 0.0642612 0.0618947 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.0084471325 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2862.9743260558 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ 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-94797.chk" B after Tr= 0.000007 -0.000005 0.000004 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36561243. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3039. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2863 1721. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 3039. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2794 1358. Error on total polarization charges = 0.00838 SCF Done: E(RwB97XD) = -1754.31092692 A.U. after 3 cycles NFock= 3 Conv=0.54D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001549 -0.000000306 0.000000095 2 9 -0.000000224 -0.000002482 -0.000000199 3 9 -0.000001278 0.000001101 0.000000010 4 8 0.000001461 0.000000601 0.000000137 5 1 0.000001653 0.000000602 0.000000163 6 7 0.000000297 0.000001908 0.000000075 7 7 0.000001391 0.000001201 0.000000202 8 7 0.000000526 0.000001785 0.000000104 9 7 0.000000060 -0.000000013 0.000000009 10 7 -0.000001610 -0.000001381 -0.000000126 11 6 0.000001161 0.000001359 0.000000238 12 6 -0.000000094 0.000002046 0.000000134 13 6 0.000000341 0.000001821 0.000000139 14 6 0.000000564 0.000000835 0.000000134 15 6 -0.000000324 0.000000107 -0.000000068 16 6 0.000000144 -0.000000880 0.000000022 17 6 -0.000000365 -0.000001443 -0.000000121 18 6 -0.000001533 -0.000001518 -0.000000233 19 6 -0.000001807 -0.000000308 -0.000000210 20 6 -0.000001192 0.000000056 0.000000015 21 6 0.000000077 0.000000577 0.000000050 22 6 0.000000468 0.000000151 0.000000039 23 6 0.000001386 -0.000000682 0.000000017 24 6 0.000000514 -0.000000422 0.000000011 25 6 0.000000048 -0.000000628 -0.000000036 26 6 0.000000539 -0.000000981 -0.000000006 27 6 0.000000143 -0.000001010 -0.000000001 28 6 -0.000000819 -0.000001020 -0.000000061 29 6 -0.000001380 -0.000000770 0.000000005 30 6 -0.000000896 -0.000000534 -0.000000087 31 6 -0.000001209 -0.000001352 -0.000000451 32 1 0.000001649 0.000001067 0.000000197 33 1 -0.000000715 0.000002439 0.000000098 34 1 0.000000857 -0.000001001 0.000000000 35 1 -0.000001900 -0.000001952 -0.000000316 36 1 -0.000000520 0.000001092 0.000000013 37 1 0.000001915 -0.000001051 0.000000078 38 1 0.000001295 -0.000001060 0.000000027 39 1 0.000000554 -0.000001408 -0.000000077 40 1 -0.000002058 -0.000000657 -0.000000208 41 1 -0.000001296 -0.000000272 -0.000000129 42 1 -0.000000308 0.000002100 0.000000103 43 1 0.000000932 0.000002283 0.000000214 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002482 RMS 0.000000964 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 0.000000076 Search for a local minimum. Step number 71 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 71 DE= 3.77D-11 DEPred=-3.44D-12 R=-1.10D+01 Trust test=-1.10D+01 RLast= 4.45D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 ITU= 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 -1 -1 ITU= 0 -1 -1 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 1 1 1 1 1 1 1 1 -1 1 0 Eigenvalues --- 0.00130 0.00205 0.00388 0.00968 0.01148 Eigenvalues --- 0.01241 0.01541 0.01593 0.01659 0.01814 Eigenvalues --- 0.01860 0.01942 0.01978 0.02038 0.02102 Eigenvalues --- 0.02119 0.02151 0.02160 0.02164 0.02196 Eigenvalues --- 0.02212 0.02222 0.02246 0.02253 0.02390 Eigenvalues --- 0.02463 0.02512 0.02529 0.02593 0.02728 Eigenvalues --- 0.03170 0.03449 0.05025 0.05292 0.05597 Eigenvalues --- 0.05835 0.06016 0.06589 0.06967 0.07272 Eigenvalues --- 0.07889 0.08269 0.09227 0.10219 0.12159 Eigenvalues --- 0.12993 0.15263 0.15850 0.15904 0.15961 Eigenvalues --- 0.15979 0.16000 0.16008 0.16016 0.16115 Eigenvalues --- 0.16606 0.17762 0.19027 0.20582 0.20804 Eigenvalues --- 0.22018 0.22740 0.22883 0.23065 0.23809 Eigenvalues --- 0.23982 0.24269 0.24645 0.24679 0.24988 Eigenvalues --- 0.25044 0.25309 0.25423 0.26000 0.28251 Eigenvalues --- 0.29372 0.29941 0.30498 0.30963 0.32467 Eigenvalues --- 0.33252 0.34308 0.34351 0.34837 0.34992 Eigenvalues --- 0.35154 0.35171 0.35281 0.35376 0.35408 Eigenvalues --- 0.35435 0.35475 0.35618 0.35706 0.35782 Eigenvalues --- 0.35992 0.36157 0.36836 0.40458 0.42000 Eigenvalues --- 0.42217 0.42559 0.44419 0.45819 0.46468 Eigenvalues --- 0.46633 0.47842 0.48258 0.49099 0.50277 Eigenvalues --- 0.50675 0.51289 0.51922 0.52446 0.53606 Eigenvalues --- 0.54871 0.56463 0.56930 0.58239 0.60990 Eigenvalues --- 0.64505 0.68724 1.28397 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 71 70 69 68 67 66 65 64 63 62 RFO step: Lambda=-1.39421648D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.21144 0.78856 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000887 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29304 0.00000 -0.00000 0.00000 -0.00000 3.29304 R2 3.24018 0.00000 -0.00000 -0.00000 -0.00000 3.24018 R3 2.53678 0.00000 0.00000 -0.00000 0.00000 2.53678 R4 2.55221 0.00000 0.00000 -0.00000 0.00000 2.55221 R5 1.84800 0.00000 0.00000 -0.00000 -0.00000 1.84800 R6 2.60080 -0.00000 -0.00000 -0.00000 -0.00000 2.60080 R7 2.55997 0.00000 0.00000 0.00000 0.00000 2.55997 R8 2.49910 0.00000 0.00000 0.00000 0.00000 2.49910 R9 2.55995 -0.00000 0.00000 -0.00000 0.00000 2.55995 R10 2.49648 -0.00000 0.00000 -0.00000 -0.00000 2.49648 R11 2.53354 -0.00000 0.00000 -0.00000 -0.00000 2.53354 R12 2.74557 0.00000 -0.00000 -0.00000 -0.00000 2.74557 R13 2.45942 -0.00000 0.00000 -0.00000 0.00000 2.45942 R14 2.60205 -0.00000 -0.00000 -0.00000 -0.00000 2.60205 R15 2.19169 0.00000 0.00000 -0.00000 0.00000 2.19169 R16 2.04129 -0.00000 -0.00000 0.00000 0.00000 2.04129 R17 2.04008 -0.00000 -0.00000 0.00000 -0.00000 2.04008 R18 2.86815 -0.00000 -0.00000 0.00000 0.00000 2.86815 R19 2.05300 -0.00000 -0.00000 -0.00000 -0.00000 2.05299 R20 2.06547 0.00000 0.00000 -0.00000 0.00000 2.06547 R21 2.96816 -0.00000 0.00000 0.00000 0.00000 2.96816 R22 2.77703 -0.00000 -0.00000 -0.00000 -0.00000 2.77703 R23 2.79643 -0.00000 -0.00000 -0.00000 -0.00000 2.79643 R24 2.77796 -0.00000 -0.00000 -0.00000 -0.00000 2.77796 R25 2.99340 0.00000 0.00000 0.00000 0.00000 2.99341 R26 2.54433 -0.00000 0.00000 0.00000 0.00000 2.54433 R27 2.04475 -0.00000 -0.00000 0.00000 -0.00000 2.04475 R28 2.73856 -0.00000 -0.00000 -0.00000 -0.00000 2.73856 R29 2.55135 0.00000 0.00000 0.00000 0.00000 2.55135 R30 2.05689 -0.00000 -0.00000 0.00000 0.00000 2.05689 R31 2.52421 0.00000 0.00000 0.00000 0.00000 2.52421 R32 2.79141 -0.00000 -0.00000 0.00000 -0.00000 2.79141 R33 2.05062 -0.00000 -0.00000 0.00000 0.00000 2.05062 R34 2.58393 0.00000 0.00000 -0.00000 0.00000 2.58393 R35 2.04105 0.00000 0.00000 -0.00000 -0.00000 2.04105 R36 2.78904 0.00000 0.00000 -0.00000 0.00000 2.78904 R37 2.64643 0.00000 0.00000 -0.00000 -0.00000 2.64643 R38 2.64541 -0.00000 -0.00000 -0.00000 -0.00000 2.64541 R39 2.61821 0.00000 0.00000 0.00000 0.00000 2.61821 R40 2.04914 0.00000 -0.00000 0.00000 0.00000 2.04914 R41 2.64493 -0.00000 -0.00000 -0.00000 -0.00000 2.64493 R42 2.04840 -0.00000 -0.00000 -0.00000 -0.00000 2.04840 R43 2.64376 -0.00000 -0.00000 0.00000 -0.00000 2.64376 R44 2.71260 -0.00000 -0.00000 0.00000 -0.00000 2.71260 R45 2.61927 0.00000 0.00000 0.00000 0.00000 2.61927 R46 2.04860 -0.00000 -0.00000 0.00000 -0.00000 2.04860 R47 2.04722 0.00000 0.00000 0.00000 0.00000 2.04722 A1 1.55382 -0.00000 -0.00000 -0.00000 -0.00000 1.55382 A2 1.86579 0.00000 0.00000 0.00000 0.00000 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-0.00000 -0.00000 -0.00000 -0.00185 D109 0.00090 -0.00000 -0.00000 0.00000 0.00000 0.00090 D110 3.14146 0.00000 0.00000 0.00000 0.00000 3.14146 D111 -3.13897 -0.00000 -0.00000 0.00000 -0.00000 -3.13897 D112 0.00159 0.00000 -0.00000 0.00000 -0.00000 0.00159 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000061 0.000006 NO RMS Displacement 0.000009 0.000004 NO Predicted change in Energy=-1.902464D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.698631 5.255615 7.297032 2 9 0 -1.098340 8.020876 3.889222 3 9 0 3.916406 9.708278 4.006357 4 8 0 3.114784 5.639114 4.848444 5 1 0 3.293423 5.419489 3.912402 6 7 0 5.245557 7.458533 0.932353 7 7 0 4.379168 6.034000 2.446614 8 7 0 4.970320 7.082082 3.068859 9 7 0 2.057547 7.509881 8.469824 10 7 0 -0.507705 9.397693 15.390484 11 6 0 4.568126 6.309404 1.168450 12 6 0 5.475822 7.918193 2.150798 13 6 0 4.955346 7.170357 4.518991 14 6 0 3.553389 6.928329 5.047697 15 6 0 2.441480 8.032684 4.942335 16 6 0 1.081359 7.560697 4.600096 17 6 0 0.136007 8.437687 4.212814 18 6 0 0.376384 9.857406 4.376359 19 6 0 1.664964 10.258639 4.339089 20 6 0 2.680463 9.398549 4.454186 21 6 0 3.101080 7.551028 6.299584 22 6 0 2.320462 6.882259 7.360416 23 6 0 1.044214 5.475813 8.866493 24 6 0 1.333873 6.725484 9.339877 25 6 0 0.939465 7.282817 10.648347 26 6 0 0.403395 6.470793 11.655544 27 6 0 0.027344 7.009763 12.875259 28 6 0 0.189749 8.380486 13.107043 29 6 0 0.730866 9.201246 12.111659 30 6 0 1.101374 8.651352 10.894493 31 6 0 -0.195971 8.943281 14.369971 32 1 0 4.204412 5.657426 0.387761 33 1 0 5.989650 8.831480 2.410309 34 1 0 0.851257 6.506417 4.679748 35 1 0 -0.454232 10.488466 4.687130 36 1 0 3.741218 8.326383 6.707729 37 1 0 0.481632 4.685473 9.341285 38 1 0 0.286163 5.404481 11.497232 39 1 0 -0.385515 6.374019 13.650086 40 1 0 0.857245 10.262455 12.293533 41 1 0 1.520966 9.280576 10.118833 42 1 0 5.341389 8.145038 4.803996 43 1 0 5.601834 6.391956 4.932266 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.204122 0.000000 3 F 5.964334 5.292327 0.000000 4 O 2.854495 4.933895 4.231997 0.000000 5 H 3.745122 5.104443 4.334818 0.977917 0.000000 6 N 7.612008 7.021704 4.034538 4.815209 4.104779 7 N 5.596224 6.002657 4.018366 2.742880 1.924838 8 N 5.649547 6.195399 2.981031 2.948236 2.507542 9 N 2.566316 5.585933 5.311388 4.210927 5.164032 10 N 9.355677 11.598427 12.217511 11.763671 12.728749 11 C 6.848648 6.514643 4.475578 4.012960 3.153742 12 C 6.916662 6.800902 3.013184 4.248058 3.756280 13 C 4.689343 6.145494 2.789845 2.416797 2.489071 14 C 3.361191 4.916737 2.990700 1.376282 1.906064 15 C 3.715984 3.693171 2.420553 2.488238 2.935193 16 C 3.601096 2.338417 3.605846 2.808732 3.154508 17 C 4.698913 1.342407 3.993550 4.136321 4.378247 18 C 5.608489 2.405193 3.562429 5.051306 5.330993 19 C 5.812127 3.584106 2.341495 4.868412 5.123604 20 C 5.119538 4.061591 1.350569 3.804921 4.062286 21 C 2.868918 4.864744 3.252287 2.400294 3.206103 22 C 1.742603 5.003383 4.667240 2.913136 3.869774 23 C 1.714631 5.986745 7.055790 4.523124 5.441060 24 C 2.542986 6.107645 6.634227 4.952253 5.916329 25 C 3.989636 7.098109 7.672097 6.408795 7.374691 26 C 4.706477 8.060628 9.018460 7.374275 8.331492 27 C 6.081682 9.112539 10.053070 8.708658 9.671042 28 C 6.767405 9.314328 9.923381 9.180164 10.146020 29 C 6.299619 8.505747 8.723569 8.433631 9.385958 30 C 4.982918 7.369536 7.515844 7.048553 7.999976 31 C 8.198467 10.559886 11.175927 10.608397 11.573838 32 H 7.360598 6.779771 5.439355 4.591875 3.648233 33 H 7.421571 7.285867 2.759436 4.939692 4.600827 34 H 3.022040 2.592190 4.483359 2.429862 2.781080 35 H 6.231303 2.672177 4.491618 6.023298 6.351351 36 H 3.734844 5.608800 3.039364 3.327278 4.057636 37 H 2.446451 6.583785 8.092448 5.294199 6.157737 38 H 4.433837 8.163589 9.370941 7.229283 8.159258 39 H 6.779069 9.924450 11.073631 9.500583 10.453143 40 H 7.123300 8.915236 8.851150 9.049923 9.981615 41 H 4.918784 6.874275 6.579014 6.601326 7.521262 42 H 5.275764 6.505562 2.260646 3.352521 3.523879 43 H 4.703018 6.973783 3.833532 2.599848 2.704547 6 7 8 9 10 6 N 0.000000 7 N 2.252311 0.000000 8 N 2.186807 1.354668 0.000000 9 N 8.184100 6.621722 6.151234 0.000000 10 N 15.681132 14.238671 13.681859 7.618392 0.000000 11 C 1.354677 1.321081 2.090537 7.813719 15.413236 12 C 1.322467 2.200077 1.340690 7.195930 14.604136 13 C 3.609881 2.432701 1.452894 4.911373 12.369127 14 C 4.481139 2.871824 2.438675 3.779774 11.382596 15 C 4.926708 3.738716 3.287642 3.586628 10.941881 16 C 5.550074 4.224197 4.206873 3.991280 11.060387 17 C 6.150420 5.186675 5.149455 4.761856 11.237272 18 C 6.428423 5.862136 5.524150 5.009355 11.059109 19 C 5.680413 5.366185 4.757035 4.977225 11.295799 20 C 4.769347 4.270379 3.539576 4.481120 11.391534 21 C 5.780528 4.333620 3.761855 2.408442 9.953792 22 C 7.085779 5.394745 5.047687 1.301468 8.877383 23 C 9.194185 7.255918 7.183799 2.306864 7.768658 24 C 9.301886 7.567632 7.257863 1.376944 6.866000 25 C 10.628915 8.981066 8.587010 2.459193 5.390256 26 C 11.807158 10.040018 9.744827 3.736943 4.831834 27 C 13.040864 11.342272 10.981973 4.876444 3.509251 28 C 13.214925 11.691962 11.193965 5.074488 2.595237 29 C 12.181804 10.805307 10.209606 4.228920 3.510462 30 C 10.855473 9.431920 8.869718 2.845390 4.833229 31 C 14.573409 13.098178 12.564623 6.476474 1.159791 32 H 2.150476 2.100290 3.131220 8.565065 16.164013 33 H 2.150119 3.228136 2.129111 7.343417 14.526568 34 H 5.853150 4.201931 4.460161 4.102043 11.177036 35 H 7.467693 6.944346 6.606665 5.430449 10.758923 36 H 6.030851 4.880482 4.037370 2.570292 9.725805 37 H 10.054600 8.034041 8.076843 3.349663 7.731534 38 H 11.850374 9.953024 9.787397 4.090931 5.633239 39 H 13.950837 12.179310 11.880601 5.838994 3.490920 40 H 12.497826 11.280319 10.588993 4.861907 3.493138 41 H 10.078880 8.807527 8.150678 2.478409 5.649737 42 H 3.933203 3.307507 2.068397 4.962392 12.159555 43 H 4.154976 2.793119 2.085035 5.130890 12.479393 11 12 13 14 15 11 C 0.000000 12 C 2.092157 0.000000 13 C 3.480992 2.537419 0.000000 14 C 4.057255 3.614914 1.517758 0.000000 15 C 4.662030 4.124684 2.691161 1.570682 0.000000 16 C 5.049700 5.043627 3.894447 2.590592 1.479807 17 C 5.782855 5.747644 4.992584 3.828014 2.451823 18 C 6.360008 5.892194 5.311071 4.373048 2.813283 19 C 5.837615 4.978850 4.516244 3.893487 2.433467 20 C 4.888982 3.912938 3.184985 2.686306 1.470031 21 C 5.479269 4.794438 2.598792 1.469543 1.584042 22 C 6.612155 6.178153 3.885783 2.621240 2.680529 23 C 8.507214 8.408622 6.088448 4.794681 4.887633 24 C 8.798052 8.382192 6.045983 4.836342 4.719527 25 C 10.197213 9.653527 7.328639 6.190762 5.947850 26 C 11.284953 10.870358 8.493529 7.334538 7.187522 27 C 12.576111 12.063384 9.702485 8.585473 8.354981 28 C 12.883693 12.173561 9.895956 8.853015 8.476657 29 C 11.951616 11.107636 8.922967 7.939291 7.462636 30 C 10.587681 9.804362 7.595621 6.570099 6.132439 31 C 14.279848 13.510301 11.257048 10.248049 9.831869 32 H 1.080203 3.136216 4.463174 4.873810 5.430830 33 H 3.150208 1.079563 2.876744 4.063640 4.431562 34 H 5.116946 5.456675 4.160553 2.759513 2.219742 35 H 7.420900 6.942970 6.348358 5.372672 3.805410 36 H 5.952780 4.892963 2.757005 2.178426 2.211830 37 H 9.280723 9.332498 7.031592 5.735939 5.864775 38 H 11.217746 10.982128 8.579943 7.388733 7.383733 39 H 13.428848 12.998975 10.608290 9.477516 9.304192 40 H 12.375973 11.388673 9.316598 8.419485 7.843583 41 H 9.910721 8.999253 6.899726 5.948128 5.403768 42 H 4.145441 2.666268 1.086398 2.176399 2.905380 43 H 3.904059 3.175192 1.093001 2.120648 3.560888 16 17 18 19 20 16 C 0.000000 17 C 1.346399 0.000000 18 C 2.412866 1.449182 0.000000 19 C 2.772655 2.381076 1.350118 0.000000 20 C 2.440518 2.730526 2.350615 1.335755 0.000000 21 C 2.639626 3.732617 4.054891 3.638286 2.644947 22 C 3.100809 4.135045 4.640639 4.577995 3.861022 23 C 4.748712 5.590552 6.309173 6.614994 6.126469 24 C 4.819425 5.536542 5.946614 6.131940 5.729621 25 C 6.056293 6.587515 6.803190 7.013459 6.773111 26 C 7.171253 7.702883 8.028475 8.334858 8.100393 27 C 8.360191 8.780019 8.970072 9.279181 9.146574 28 C 8.592739 8.894575 8.856690 9.087395 9.061570 29 C 7.696611 7.957928 7.771168 7.899586 7.904224 30 C 6.388220 6.754437 6.668301 6.773059 6.673034 31 C 9.949551 10.175149 10.051641 10.286488 10.334599 32 H 5.578500 6.238012 6.942805 6.575176 5.731860 33 H 5.522806 6.137527 6.035448 4.945693 3.930613 34 H 1.082034 2.111733 3.398041 3.854523 3.429476 35 H 3.307181 2.186104 1.088457 2.159849 3.326935 36 H 3.478972 4.385720 4.370518 3.695254 2.711678 37 H 5.577227 6.363945 7.170109 7.581717 7.136644 38 H 7.269944 7.892125 8.399019 8.758023 8.443326 39 H 9.244578 9.674338 9.935616 10.295116 10.154436 40 H 8.157125 8.315527 7.942099 7.995349 8.094802 41 H 5.797214 6.124511 5.883774 5.863683 5.783302 42 H 4.304751 5.247012 5.269378 4.266092 2.962124 43 H 4.680917 5.880297 6.294737 5.549959 4.219309 21 22 23 24 25 21 C 0.000000 22 C 1.477153 0.000000 23 C 3.889246 2.423875 0.000000 24 C 3.612191 2.217251 1.367359 0.000000 25 C 4.863770 3.588606 2.539929 1.475897 0.000000 26 C 6.093499 4.721501 3.029759 2.508580 1.400429 27 C 7.278759 5.973955 4.411035 3.779783 2.421913 28 C 7.450191 6.309385 5.210517 4.270783 2.795020 29 C 6.490096 5.520763 4.950569 3.765075 2.421810 30 C 5.130567 4.135887 3.768301 2.485931 1.399889 31 C 8.828367 7.727490 6.621907 5.706215 4.230465 32 H 6.304975 7.325803 9.050344 9.461559 10.889508 33 H 5.010973 6.462659 8.797736 8.609901 9.786113 34 H 2.962564 3.079903 4.316042 4.690172 6.019532 35 H 4.885570 5.277320 6.696201 6.245430 6.910476 36 H 1.085143 2.128390 4.478822 3.909781 4.946446 37 H 4.932024 3.482960 1.080076 2.210874 2.943505 38 H 6.288638 4.841017 2.738707 2.738052 2.162304 39 H 8.220193 6.865898 5.072835 4.653786 3.404691 40 H 6.950831 6.156490 5.889949 4.632648 3.404650 41 H 4.480486 3.741655 4.033840 2.677736 2.146991 42 H 2.758372 4.154022 6.488017 6.216875 7.367279 43 H 3.076813 4.111412 6.090103 6.144409 7.430000 26 27 28 29 30 26 C 0.000000 27 C 1.385499 0.000000 28 C 2.408199 1.399635 0.000000 29 C 2.787589 2.425000 1.399015 0.000000 30 C 2.412719 2.787793 2.408279 1.386057 0.000000 31 C 3.720289 2.454083 1.435446 2.454699 3.721193 32 H 11.919405 13.236854 13.612960 12.730826 11.357105 33 H 11.056829 12.181253 12.176304 11.041183 9.793317 34 H 6.990249 8.252188 8.658466 7.906320 6.579237 35 H 8.089253 8.909475 8.703632 7.627910 6.657796 36 H 6.250213 7.318796 7.318953 6.247404 4.960178 37 H 2.923916 4.254136 5.283867 5.303706 4.304037 38 H 1.084356 2.131403 3.384877 3.871783 3.401476 39 H 2.147077 1.083965 2.156788 3.406799 3.871741 40 H 3.871656 3.406926 2.156191 1.084074 2.147689 41 H 3.391951 3.871096 3.392890 2.145205 1.083341 42 H 8.609913 9.730016 9.774222 8.704851 7.438295 43 H 8.498967 9.723567 10.003594 9.119326 7.804303 31 32 33 34 35 31 C 0.000000 32 H 15.022063 0.000000 33 H 13.465063 4.165620 0.000000 34 H 10.046662 5.512311 6.079421 0.000000 35 H 9.808756 7.970350 7.032293 4.190594 0.000000 36 H 8.636664 6.876036 4.876309 3.972010 5.134124 37 H 6.623878 9.745223 9.775790 5.018206 7.497448 38 H 4.583469 11.782911 11.262604 6.929047 8.530684 39 H 2.674934 14.052408 13.153495 9.056163 9.862452 40 H 2.676019 13.196864 11.227973 8.489852 7.721944 41 H 4.597153 10.724824 8.921444 6.142322 5.904557 42 H 11.081851 5.194618 2.573166 4.781402 6.252562 43 H 11.366357 4.810909 3.530149 4.758660 7.315561 36 37 38 39 40 36 H 0.000000 37 H 5.551284 0.000000 38 H 6.588950 2.281071 0.000000 39 H 8.308909 4.708385 2.454778 0.000000 40 H 6.577756 6.321360 4.955820 4.301701 0.000000 41 H 4.180387 4.774911 4.295211 4.955047 2.476678 42 H 2.493518 7.494854 8.824136 10.685843 8.982436 43 H 3.218100 6.969075 8.504718 10.575870 9.574974 41 42 43 41 H 0.000000 42 H 6.643235 0.000000 43 H 7.204032 1.776959 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3249915 0.0642611 0.0618947 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.0082888198 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2862.9741677472 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ 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-94797.chk" B after Tr= -0.000006 0.000005 -0.000004 Rot= 1.000000 -0.000000 0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36561243. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 2506. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 1807 1314. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2506. Iteration 1 A^-1*A deviation from orthogonality is 2.49D-15 for 2881 1874. Error on total polarization charges = 0.00838 SCF Done: E(RwB97XD) = -1754.31092692 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 0.000001614 -0.000000329 0.000000118 2 9 -0.000000177 -0.000002422 -0.000000131 3 9 -0.000001305 0.000001063 -0.000000145 4 8 0.000001462 0.000000563 0.000000150 5 1 0.000001636 0.000000618 0.000000150 6 7 0.000000454 0.000001766 0.000000163 7 7 0.000001100 0.000001376 0.000000170 8 7 0.000000521 0.000001762 0.000000144 9 7 -0.000000031 0.000000011 -0.000000016 10 7 -0.000001630 -0.000001408 -0.000000236 11 6 0.000001116 0.000001376 0.000000159 12 6 0.000000046 0.000002041 0.000000102 13 6 0.000000380 0.000001818 0.000000169 14 6 0.000000479 0.000000904 0.000000067 15 6 -0.000000179 -0.000000039 0.000000024 16 6 0.000000095 -0.000000857 -0.000000094 17 6 -0.000000441 -0.000001631 -0.000000147 18 6 -0.000001450 -0.000001247 -0.000000145 19 6 -0.000001919 -0.000000546 -0.000000152 20 6 -0.000001134 0.000000267 -0.000000058 21 6 0.000000056 0.000000645 0.000000041 22 6 0.000000474 0.000000161 0.000000056 23 6 0.000001407 -0.000000684 0.000000074 24 6 0.000000495 -0.000000440 0.000000013 25 6 0.000000058 -0.000000661 -0.000000032 26 6 0.000000584 -0.000000970 -0.000000021 27 6 0.000000143 -0.000001211 -0.000000078 28 6 -0.000000813 -0.000001036 -0.000000151 29 6 -0.000001333 -0.000000698 -0.000000172 30 6 -0.000000904 -0.000000528 -0.000000100 31 6 -0.000001273 -0.000001217 -0.000000104 32 1 0.000001613 0.000001081 0.000000198 33 1 -0.000000644 0.000002395 0.000000094 34 1 0.000000861 -0.000001024 -0.000000014 35 1 -0.000001893 -0.000001982 -0.000000220 36 1 -0.000000495 0.000001087 0.000000037 37 1 0.000001925 -0.000001044 0.000000086 38 1 0.000001322 -0.000001052 0.000000042 39 1 0.000000550 -0.000001413 -0.000000038 40 1 -0.000002092 -0.000000619 -0.000000195 41 1 -0.000001311 -0.000000276 -0.000000113 42 1 -0.000000294 0.000002106 0.000000104 43 1 0.000000926 0.000002294 0.000000203 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002422 RMS 0.000000962 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 0.000000059 Search for a local minimum. Step number 72 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 72 DE= -1.77D-11 DEPred=-1.90D-11 R= 9.32D-01 Trust test= 9.32D-01 RLast= 4.52D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 ITU= -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 -1 ITU= -1 0 -1 -1 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 1 1 1 1 1 1 1 1 -1 1 0 Eigenvalues --- 0.00182 0.00290 0.00295 0.00937 0.01143 Eigenvalues --- 0.01219 0.01538 0.01587 0.01660 0.01814 Eigenvalues --- 0.01860 0.01947 0.01973 0.02046 0.02102 Eigenvalues --- 0.02115 0.02144 0.02156 0.02163 0.02196 Eigenvalues --- 0.02212 0.02222 0.02243 0.02253 0.02381 Eigenvalues --- 0.02460 0.02525 0.02550 0.02591 0.02833 Eigenvalues --- 0.03087 0.03454 0.04989 0.05283 0.05535 Eigenvalues --- 0.05814 0.05892 0.06546 0.06712 0.07267 Eigenvalues --- 0.07869 0.08263 0.09230 0.10100 0.12084 Eigenvalues --- 0.13131 0.15134 0.15852 0.15912 0.15959 Eigenvalues --- 0.15976 0.16000 0.16009 0.16011 0.16116 Eigenvalues --- 0.16570 0.17671 0.19050 0.20574 0.20792 Eigenvalues --- 0.22025 0.22636 0.22863 0.22954 0.23814 Eigenvalues --- 0.23990 0.24269 0.24634 0.24681 0.25003 Eigenvalues --- 0.25032 0.25377 0.25513 0.25999 0.28174 Eigenvalues --- 0.29291 0.29988 0.30436 0.31066 0.32416 Eigenvalues --- 0.33276 0.34228 0.34360 0.34803 0.34997 Eigenvalues --- 0.35138 0.35171 0.35275 0.35378 0.35409 Eigenvalues --- 0.35437 0.35470 0.35625 0.35701 0.35781 Eigenvalues --- 0.35992 0.36155 0.36760 0.40299 0.41897 Eigenvalues --- 0.42194 0.42553 0.44382 0.45823 0.46539 Eigenvalues --- 0.46626 0.47800 0.48201 0.49032 0.50275 Eigenvalues --- 0.50787 0.51313 0.51900 0.52396 0.53498 Eigenvalues --- 0.54912 0.56463 0.56895 0.58239 0.60958 Eigenvalues --- 0.64479 0.68471 1.28391 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 72 71 70 69 68 67 66 65 64 63 RFO step: Lambda=-7.45025454D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.52224 0.47776 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002148 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29304 0.00000 0.00000 -0.00000 -0.00000 3.29304 R2 3.24018 -0.00000 0.00000 0.00000 0.00000 3.24018 R3 2.53678 -0.00000 -0.00000 0.00000 -0.00000 2.53678 R4 2.55221 0.00000 -0.00000 -0.00000 -0.00000 2.55221 R5 1.84800 0.00000 0.00000 0.00000 0.00000 1.84800 R6 2.60080 -0.00000 0.00000 0.00000 0.00000 2.60080 R7 2.55997 0.00000 -0.00000 -0.00000 -0.00000 2.55997 R8 2.49910 -0.00000 -0.00000 0.00000 -0.00000 2.49910 R9 2.55995 0.00000 -0.00000 -0.00000 -0.00000 2.55995 R10 2.49648 0.00000 0.00000 0.00000 0.00000 2.49648 R11 2.53354 0.00000 0.00000 -0.00000 -0.00000 2.53354 R12 2.74557 0.00000 0.00000 0.00000 0.00000 2.74557 R13 2.45942 0.00000 -0.00000 0.00000 0.00000 2.45942 R14 2.60205 0.00000 0.00000 -0.00000 -0.00000 2.60205 R15 2.19169 -0.00000 -0.00000 0.00000 0.00000 2.19169 R16 2.04129 -0.00000 -0.00000 -0.00000 -0.00000 2.04129 R17 2.04008 -0.00000 0.00000 0.00000 0.00000 2.04008 R18 2.86815 0.00000 -0.00000 -0.00000 -0.00000 2.86815 R19 2.05299 0.00000 0.00000 0.00000 0.00000 2.05300 R20 2.06547 -0.00000 -0.00000 -0.00000 -0.00000 2.06547 R21 2.96816 0.00000 -0.00000 -0.00000 -0.00000 2.96815 R22 2.77703 0.00000 0.00000 0.00000 0.00000 2.77704 R23 2.79643 0.00000 0.00000 0.00000 0.00000 2.79643 R24 2.77796 0.00000 0.00000 0.00000 0.00000 2.77796 R25 2.99341 -0.00000 -0.00000 0.00000 -0.00000 2.99341 R26 2.54433 -0.00000 -0.00000 -0.00000 -0.00000 2.54433 R27 2.04475 -0.00000 0.00000 -0.00000 -0.00000 2.04475 R28 2.73856 0.00000 0.00000 0.00000 0.00000 2.73856 R29 2.55135 -0.00000 -0.00000 -0.00000 -0.00000 2.55135 R30 2.05689 -0.00000 -0.00000 -0.00000 -0.00000 2.05689 R31 2.52421 0.00000 -0.00000 -0.00000 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0.00000 0.00000 0.00000 0.00000 1.79398 A4 1.79334 -0.00000 0.00000 -0.00000 0.00000 1.79334 A5 1.90975 0.00000 -0.00000 0.00000 0.00000 1.90975 A6 2.09552 0.00000 0.00000 0.00000 0.00000 2.09552 A7 2.27767 -0.00000 -0.00000 -0.00000 -0.00000 2.27767 A8 1.94989 -0.00000 0.00000 0.00000 0.00000 1.94989 A9 2.00092 0.00000 -0.00000 -0.00000 -0.00000 2.00092 A10 2.15845 -0.00000 0.00000 0.00000 0.00000 2.15845 A11 2.12382 -0.00000 -0.00000 -0.00000 -0.00000 2.12382 A12 1.92676 -0.00000 -0.00000 -0.00000 -0.00000 1.92676 A13 2.21229 0.00000 0.00000 -0.00000 -0.00000 2.21229 A14 2.14413 0.00000 -0.00000 0.00000 0.00000 2.14413 A15 1.92572 0.00000 0.00000 0.00000 0.00000 1.92572 A16 1.88882 -0.00000 -0.00000 -0.00000 -0.00000 1.88882 A17 1.90501 -0.00000 0.00000 0.00000 0.00000 1.90501 A18 1.96050 0.00000 -0.00000 0.00000 -0.00000 1.96050 A19 1.87661 -0.00000 -0.00000 0.00000 0.00000 1.87661 A20 1.90664 0.00000 -0.00000 -0.00000 -0.00000 1.90664 A21 1.97503 -0.00000 0.00000 -0.00000 -0.00000 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-0.00000 -0.00000 0.00090 D110 3.14146 -0.00000 -0.00000 -0.00000 -0.00000 3.14146 D111 -3.13897 0.00000 0.00000 -0.00000 -0.00000 -3.13897 D112 0.00159 -0.00000 0.00000 -0.00000 -0.00000 0.00159 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000113 0.000006 NO RMS Displacement 0.000021 0.000004 NO Predicted change in Energy=-7.961035D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.698608 5.255625 7.297023 2 9 0 -1.098349 8.020851 3.889207 3 9 0 3.916385 9.708279 4.006336 4 8 0 3.114791 5.639115 4.848448 5 1 0 3.293429 5.419490 3.912406 6 7 0 5.245587 7.458531 0.932362 7 7 0 4.379173 6.034010 2.446619 8 7 0 4.970327 7.082089 3.068866 9 7 0 2.057543 7.509884 8.469823 10 7 0 -0.507673 9.397688 15.390499 11 6 0 4.568145 6.309408 1.168456 12 6 0 5.475845 7.918194 2.150808 13 6 0 4.955344 7.170368 4.518998 14 6 0 3.553386 6.928335 5.047697 15 6 0 2.441471 8.032679 4.942325 16 6 0 1.081353 7.560683 4.600081 17 6 0 0.135995 8.437669 4.212802 18 6 0 0.376363 9.857389 4.376352 19 6 0 1.664942 10.258628 4.339080 20 6 0 2.680446 9.398545 4.454173 21 6 0 3.101066 7.551035 6.299580 22 6 0 2.320449 6.882265 7.360412 23 6 0 1.044196 5.475822 8.866487 24 6 0 1.333864 6.725489 9.339875 25 6 0 0.939464 7.282820 10.648349 26 6 0 0.403373 6.470799 11.655537 27 6 0 0.027330 7.009767 12.875256 28 6 0 0.189765 8.380484 13.107051 29 6 0 0.730903 9.201241 12.111675 30 6 0 1.101403 8.651349 10.894506 31 6 0 -0.195947 8.943278 14.369982 32 1 0 4.204433 5.657431 0.387766 33 1 0 5.989677 8.831477 2.410320 34 1 0 0.851258 6.506401 4.679728 35 1 0 -0.454255 10.488443 4.687128 36 1 0 3.741197 8.326397 6.707725 37 1 0 0.481610 4.685483 9.341277 38 1 0 0.286118 5.404491 11.497216 39 1 0 -0.385545 6.374025 13.650075 40 1 0 0.857305 10.262446 12.293559 41 1 0 1.521010 9.280570 10.118853 42 1 0 5.341379 8.145053 4.804001 43 1 0 5.601834 6.391972 4.932280 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.204099 0.000000 3 F 5.964334 5.292323 0.000000 4 O 2.854498 4.933899 4.231997 0.000000 5 H 3.745122 5.104442 4.334813 0.977917 0.000000 6 N 7.612015 7.021727 4.034533 4.815215 4.104786 7 N 5.596226 6.002654 4.018351 2.742880 1.924840 8 N 5.649552 6.195407 2.981026 2.948238 2.507545 9 N 2.566316 5.585945 5.311398 4.210927 5.164031 10 N 9.355678 11.598460 12.217525 11.763671 12.728749 11 C 6.848652 6.514651 4.475564 4.012963 3.153746 12 C 6.916670 6.800926 3.013189 4.248063 3.756286 13 C 4.689349 6.145498 2.789847 2.416797 2.489074 14 C 3.361194 4.916739 2.990701 1.376282 1.906063 15 C 3.715976 3.693172 2.420554 2.488237 2.935187 16 C 3.601082 2.338417 3.605844 2.808733 3.154503 17 C 4.698892 1.342407 3.993548 4.136324 4.378245 18 C 5.608466 2.405194 3.562429 5.051307 5.330992 19 C 5.812108 3.584104 2.341495 4.868411 5.123601 20 C 5.119530 4.061590 1.350569 3.804921 4.062283 21 C 2.868918 4.864741 3.252294 2.400294 3.206102 22 C 1.742603 5.003381 4.667246 2.913136 3.869774 23 C 1.714631 5.986734 7.055794 4.523126 5.441061 24 C 2.542986 6.107651 6.634236 4.952254 5.916329 25 C 3.989636 7.098124 7.672108 6.408795 7.374692 26 C 4.706477 8.060627 9.018471 7.374276 8.331492 27 C 6.081682 9.112547 10.053081 8.708659 9.671042 28 C 6.767406 9.314355 9.923394 9.180164 10.146020 29 C 6.299620 8.505790 8.723584 8.433631 9.385958 30 C 4.982918 7.369575 7.515857 7.048553 7.999976 31 C 8.198468 10.559917 11.175941 10.608397 11.573838 32 H 7.360601 6.779775 5.439337 4.591878 3.648236 33 H 7.421581 7.285899 2.759454 4.939698 4.600834 34 H 3.022032 2.592190 4.483356 2.429863 2.781072 35 H 6.231272 2.672179 4.491618 6.023297 6.351348 36 H 3.734847 5.608796 3.039373 3.327278 4.057636 37 H 2.446451 6.583769 8.092451 5.294202 6.157738 38 H 4.433837 8.163571 9.370951 7.229284 8.159258 39 H 6.779069 9.924448 11.073642 9.500583 10.453143 40 H 7.123301 8.915293 8.851166 9.049923 9.981616 41 H 4.918785 6.874330 6.579028 6.601325 7.521263 42 H 5.275769 6.505565 2.260653 3.352521 3.523881 43 H 4.703028 6.973786 3.833536 2.599847 2.704552 6 7 8 9 10 6 N 0.000000 7 N 2.252311 0.000000 8 N 2.186807 1.354668 0.000000 9 N 8.184106 6.621719 6.151233 0.000000 10 N 15.681137 14.238667 13.681854 7.618391 0.000000 11 C 1.354677 1.321081 2.090537 7.813720 15.413238 12 C 1.322467 2.200077 1.340690 7.195934 14.604137 13 C 3.609881 2.432702 1.452894 4.911368 12.369116 14 C 4.481142 2.871820 2.438675 3.779774 11.382594 15 C 4.926715 3.738706 3.287641 3.586636 10.941894 16 C 5.550085 4.224187 4.206875 3.991294 11.060411 17 C 6.150441 5.186670 5.149461 4.761865 11.237298 18 C 6.428447 5.862132 5.524158 5.009356 11.059126 19 C 5.680431 5.366178 4.757039 4.977225 11.295810 20 C 4.769356 4.270368 3.539576 4.481127 11.391546 21 C 5.780532 4.333617 3.761856 2.408441 9.953790 22 C 7.085784 5.394743 5.047688 1.301468 8.877383 23 C 9.194192 7.255919 7.183802 2.306864 7.768659 24 C 9.301892 7.567630 7.257863 1.376944 6.866000 25 C 10.628921 8.981063 8.587008 2.459193 5.390256 26 C 11.807165 10.040018 9.744828 3.736944 4.831834 27 C 13.040870 11.342271 10.981973 4.876445 3.509251 28 C 13.214931 11.691959 11.193961 5.074487 2.595237 29 C 12.181809 10.805302 10.209600 4.228918 3.510462 30 C 10.855477 9.431916 8.869712 2.845388 4.833229 31 C 14.573414 13.098174 12.564619 6.476474 1.159791 32 H 2.150476 2.100290 3.131220 8.565067 16.164018 33 H 2.150119 3.228136 2.129111 7.343424 14.526569 34 H 5.853156 4.201919 4.460160 4.102063 11.177068 35 H 7.467720 6.944343 6.606672 5.430444 10.758938 36 H 6.030854 4.880479 4.037370 2.570287 9.725797 37 H 10.054607 8.034043 8.076847 3.349663 7.731536 38 H 11.850382 9.953025 9.787402 4.090933 5.633239 39 H 13.950843 12.179310 11.880603 5.838995 3.490920 40 H 12.497830 11.280313 10.588984 4.861905 3.493137 41 H 10.078884 8.807521 8.150670 2.478406 5.649737 42 H 3.933202 3.307506 2.068397 4.962386 12.159541 43 H 4.154973 2.793125 2.085035 5.130881 12.479373 11 12 13 14 15 11 C 0.000000 12 C 2.092158 0.000000 13 C 3.480992 2.537418 0.000000 14 C 4.057255 3.614919 1.517758 0.000000 15 C 4.662027 4.124694 2.691160 1.570680 0.000000 16 C 5.049699 5.043641 3.894448 2.590593 1.479808 17 C 5.782861 5.747666 4.992587 3.828015 2.451823 18 C 6.360016 5.892219 5.311073 4.373047 2.813283 19 C 5.837618 4.978871 4.516245 3.893484 2.433465 20 C 4.888978 3.912951 3.184985 2.686305 1.470031 21 C 5.479269 4.794444 2.598793 1.469544 1.584042 22 C 6.612157 6.178159 3.885782 2.621241 2.680530 23 C 8.507219 8.408629 6.088450 4.794683 4.887632 24 C 8.798055 8.382197 6.045981 4.836342 4.719532 25 C 10.197216 9.653531 7.328634 6.190763 5.947858 26 C 11.284957 10.870364 8.493529 7.334540 7.187526 27 C 12.576115 12.063388 9.702482 8.585474 8.354987 28 C 12.883696 12.173563 9.895948 8.853015 8.476668 29 C 11.951618 11.107636 8.922953 7.939288 7.462651 30 C 10.587683 9.804362 7.595608 6.570097 6.132454 31 C 14.279851 13.510302 11.257037 10.248048 9.831881 32 H 1.080203 3.136216 4.463174 4.873809 5.430824 33 H 3.150208 1.079563 2.876743 4.063647 4.431579 34 H 5.116941 5.456684 4.160553 2.759515 2.219742 35 H 7.420909 6.942996 6.348358 5.372669 3.805408 36 H 5.952779 4.892967 2.757005 2.178426 2.211831 37 H 9.280728 9.332505 7.031595 5.735941 5.864773 38 H 11.217750 10.982136 8.579949 7.388737 7.383733 39 H 13.428851 12.998981 10.608290 9.477518 9.304196 40 H 12.375975 11.388671 9.316580 8.419481 7.843601 41 H 9.910723 8.999251 6.899708 5.948124 5.403787 42 H 4.145440 2.666268 1.086398 2.176399 2.905380 43 H 3.904062 3.175187 1.093001 2.120648 3.560887 16 17 18 19 20 16 C 0.000000 17 C 1.346399 0.000000 18 C 2.412866 1.449183 0.000000 19 C 2.772653 2.381074 1.350117 0.000000 20 C 2.440518 2.730526 2.350616 1.335754 0.000000 21 C 2.639627 3.732614 4.054884 3.638279 2.644946 22 C 3.100812 4.135042 4.640630 4.577987 3.861022 23 C 4.748710 5.590541 6.309156 6.614981 6.126466 24 C 4.819435 5.536545 5.946609 6.131935 5.729624 25 C 6.056309 6.587526 6.803193 7.013460 6.773118 26 C 7.171260 7.702882 8.028466 8.334852 8.100396 27 C 8.360202 8.780024 8.970069 9.279179 9.146579 28 C 8.592761 8.894596 8.856702 9.087402 9.061581 29 C 7.696641 7.957962 7.771194 7.899603 7.904239 30 C 6.388250 6.754468 6.668324 6.773074 6.673048 31 C 9.949574 10.175173 10.051656 10.286498 10.334611 32 H 5.578495 6.238013 6.942809 6.575175 5.731853 33 H 5.522827 6.137558 6.035484 4.945727 3.930637 34 H 1.082034 2.111733 3.398041 3.854521 3.429475 35 H 3.307181 2.186105 1.088457 2.159849 3.326936 36 H 3.478972 4.385715 4.370508 3.695244 2.711676 37 H 5.577222 6.363931 7.170089 7.581702 7.136640 38 H 7.269940 7.892110 8.398997 8.758009 8.443325 39 H 9.244584 9.674335 9.935606 10.295109 10.154440 40 H 8.157163 8.315572 7.942137 7.995375 8.094822 41 H 5.797253 6.124556 5.883812 5.863709 5.783321 42 H 4.304753 5.247015 5.269380 4.266093 2.962125 43 H 4.680918 5.880299 6.294737 5.549958 4.219309 21 22 23 24 25 21 C 0.000000 22 C 1.477153 0.000000 23 C 3.889247 2.423875 0.000000 24 C 3.612191 2.217251 1.367359 0.000000 25 C 4.863769 3.588606 2.539929 1.475897 0.000000 26 C 6.093500 4.721503 3.029758 2.508580 1.400429 27 C 7.278759 5.973956 4.411035 3.779784 2.421913 28 C 7.450190 6.309385 5.210518 4.270784 2.795020 29 C 6.490093 5.520762 4.950570 3.765075 2.421810 30 C 5.130564 4.135886 3.768303 2.485931 1.399889 31 C 8.828365 7.727490 6.621908 5.706215 4.230465 32 H 6.304974 7.325804 9.050348 9.461562 10.889512 33 H 5.010983 6.462668 8.797744 8.609908 9.786118 34 H 2.962569 3.079913 4.316048 4.690189 6.019555 35 H 4.885558 5.277305 6.696175 6.245418 6.910472 36 H 1.085143 2.128389 4.478822 3.909779 4.946441 37 H 4.932025 3.482960 1.080076 2.210874 2.943506 38 H 6.288641 4.841020 2.738705 2.738053 2.162304 39 H 8.220194 6.865900 5.072834 4.653786 3.404691 40 H 6.950827 6.156488 5.889951 4.632648 3.404650 41 H 4.480481 3.741653 4.033842 2.677736 2.146991 42 H 2.758372 4.154021 6.488018 6.216871 7.367272 43 H 3.076813 4.111411 6.090106 6.144403 7.429990 26 27 28 29 30 26 C 0.000000 27 C 1.385499 0.000000 28 C 2.408199 1.399635 0.000000 29 C 2.787589 2.425000 1.399015 0.000000 30 C 2.412719 2.787793 2.408279 1.386057 0.000000 31 C 3.720289 2.454083 1.435446 2.454699 3.721193 32 H 11.919408 13.236858 13.612964 12.730831 11.357109 33 H 11.056837 12.181260 12.176307 11.041184 9.793318 34 H 6.990263 8.252206 8.658495 7.906357 6.579273 35 H 8.089235 8.909463 8.703640 7.627935 6.657817 36 H 6.250213 7.318795 7.318946 6.247392 4.960166 37 H 2.923914 4.254136 5.283868 5.303709 4.304040 38 H 1.084356 2.131403 3.384877 3.871783 3.401476 39 H 2.147077 1.083965 2.156788 3.406799 3.871741 40 H 3.871655 3.406926 2.156191 1.084074 2.147689 41 H 3.391951 3.871096 3.392890 2.145205 1.083341 42 H 8.609912 9.730012 9.774211 8.704834 7.438278 43 H 8.498965 9.723561 10.003578 9.119303 7.804281 31 32 33 34 35 31 C 0.000000 32 H 15.022067 0.000000 33 H 13.465065 4.165620 0.000000 34 H 10.046693 5.512302 6.079436 0.000000 35 H 9.808767 7.970356 7.032329 4.190594 0.000000 36 H 8.636656 6.876034 4.876316 3.972014 5.134109 37 H 6.623879 9.745228 9.775799 5.018209 7.497419 38 H 4.583469 11.782914 11.262616 6.929050 8.530652 39 H 2.674934 14.052411 13.153503 9.056176 9.862432 40 H 2.676019 13.196868 11.227971 8.489895 7.721985 41 H 4.597153 10.724828 8.921443 6.142366 5.904596 42 H 11.081838 5.194617 2.573165 4.781403 6.252561 43 H 11.366339 4.810913 3.530140 4.758660 7.315558 36 37 38 39 40 36 H 0.000000 37 H 5.551285 0.000000 38 H 6.588955 2.281066 0.000000 39 H 8.308910 4.708383 2.454777 0.000000 40 H 6.577740 6.321363 4.955820 4.301701 0.000000 41 H 4.180367 4.774914 4.295211 4.955047 2.476678 42 H 2.493518 7.494856 8.824142 10.685842 8.982413 43 H 3.218101 6.969079 8.504725 10.575868 9.574944 41 42 43 41 H 0.000000 42 H 6.643212 0.000000 43 H 7.204003 1.776959 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3249909 0.0642610 0.0618947 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.0079496910 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2862.9738286248 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ 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-94797.chk" B after Tr= 0.000005 -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= 36561243. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 754. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2863 1721. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 754. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 1807 1314. Error on total polarization charges = 0.00838 SCF Done: E(RwB97XD) = -1754.31092692 A.U. after 3 cycles NFock= 3 Conv=0.77D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001645 -0.000000375 0.000000148 2 9 -0.000000146 -0.000002432 -0.000000144 3 9 -0.000001391 0.000001060 0.000000004 4 8 0.000001489 0.000000629 0.000000031 5 1 0.000001646 0.000000615 0.000000257 6 7 0.000000310 0.000001984 -0.000000029 7 7 0.000001449 0.000001319 0.000000206 8 7 0.000000503 0.000001740 0.000000113 9 7 -0.000000127 0.000000081 -0.000000060 10 7 -0.000001684 -0.000001358 -0.000000120 11 6 0.000001063 0.000001284 0.000000335 12 6 -0.000000088 0.000001964 0.000000242 13 6 0.000000422 0.000001889 0.000000043 14 6 0.000000380 0.000000518 0.000000100 15 6 -0.000000106 0.000000450 -0.000000057 16 6 0.000000134 -0.000000893 0.000000020 17 6 -0.000000595 -0.000001611 -0.000000135 18 6 -0.000001461 -0.000001431 -0.000000221 19 6 -0.000001566 -0.000000376 -0.000000194 20 6 -0.000001291 0.000000112 -0.000000104 21 6 0.000000212 0.000000601 0.000000003 22 6 0.000000423 0.000000130 0.000000082 23 6 0.000001489 -0.000000660 0.000000033 24 6 0.000000459 -0.000000490 0.000000024 25 6 0.000000076 -0.000000622 -0.000000041 26 6 0.000000621 -0.000000994 -0.000000016 27 6 0.000000206 -0.000000983 0.000000052 28 6 -0.000000865 -0.000001033 -0.000000035 29 6 -0.000001482 -0.000000747 -0.000000035 30 6 -0.000000935 -0.000000550 -0.000000101 31 6 -0.000001142 -0.000001383 -0.000000488 32 1 0.000001619 0.000001077 0.000000168 33 1 -0.000000697 0.000002458 0.000000107 34 1 0.000000837 -0.000001052 0.000000023 35 1 -0.000001965 -0.000001928 -0.000000289 36 1 -0.000000489 0.000001071 0.000000058 37 1 0.000001942 -0.000001041 0.000000085 38 1 0.000001386 -0.000001080 0.000000061 39 1 0.000000623 -0.000001423 -0.000000059 40 1 -0.000002153 -0.000000638 -0.000000249 41 1 -0.000001361 -0.000000259 -0.000000157 42 1 -0.000000315 0.000002093 0.000000108 43 1 0.000000921 0.000002284 0.000000230 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002458 RMS 0.000000973 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000325 RMS 0.000000098 Search for a local minimum. Step number 73 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 73 DE= -2.46D-11 DEPred=-7.96D-12 R= 3.08D+00 Trust test= 3.08D+00 RLast= 7.91D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 -1 0 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 ITU= -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 ITU= -1 -1 0 -1 -1 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 1 1 1 1 1 1 1 1 -1 1 0 Eigenvalues --- 0.00185 0.00289 0.00398 0.00959 0.01152 Eigenvalues --- 0.01245 0.01540 0.01589 0.01658 0.01814 Eigenvalues --- 0.01860 0.01929 0.01972 0.02044 0.02101 Eigenvalues --- 0.02112 0.02143 0.02156 0.02164 0.02197 Eigenvalues --- 0.02212 0.02223 0.02246 0.02253 0.02384 Eigenvalues --- 0.02456 0.02520 0.02540 0.02586 0.02771 Eigenvalues --- 0.03135 0.03444 0.04957 0.05343 0.05414 Eigenvalues --- 0.05732 0.05910 0.06509 0.06841 0.07243 Eigenvalues --- 0.07849 0.08260 0.09214 0.10244 0.12219 Eigenvalues --- 0.13021 0.15005 0.15840 0.15867 0.15958 Eigenvalues --- 0.15973 0.16000 0.16008 0.16012 0.16113 Eigenvalues --- 0.16586 0.17727 0.19051 0.20627 0.20804 Eigenvalues --- 0.22015 0.22608 0.22813 0.22968 0.23815 Eigenvalues --- 0.23981 0.24235 0.24592 0.24664 0.25007 Eigenvalues --- 0.25052 0.25371 0.25451 0.26000 0.28174 Eigenvalues --- 0.29155 0.29760 0.30404 0.30912 0.32397 Eigenvalues --- 0.33242 0.34031 0.34326 0.34786 0.34985 Eigenvalues --- 0.35135 0.35173 0.35279 0.35380 0.35408 Eigenvalues --- 0.35432 0.35469 0.35619 0.35677 0.35778 Eigenvalues --- 0.35992 0.36148 0.36702 0.40385 0.41942 Eigenvalues --- 0.42179 0.42551 0.43909 0.45817 0.46391 Eigenvalues --- 0.46621 0.47761 0.48192 0.49002 0.50244 Eigenvalues --- 0.50619 0.51239 0.51707 0.52426 0.53488 Eigenvalues --- 0.54792 0.56410 0.56872 0.58175 0.60971 Eigenvalues --- 0.64497 0.68285 1.28347 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 73 72 71 70 69 68 67 66 65 64 RFO step: Lambda=-2.16828233D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.50806 0.49194 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00006376 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29304 0.00000 0.00000 0.00000 0.00000 3.29304 R2 3.24018 -0.00000 -0.00000 0.00000 -0.00000 3.24018 R3 2.53678 -0.00000 0.00000 0.00000 0.00000 2.53678 R4 2.55221 -0.00000 0.00000 -0.00000 0.00000 2.55221 R5 1.84800 -0.00000 -0.00000 0.00000 0.00000 1.84800 R6 2.60080 -0.00000 -0.00000 -0.00000 -0.00000 2.60080 R7 2.55997 0.00000 0.00000 0.00000 0.00000 2.55997 R8 2.49910 0.00000 0.00000 0.00000 0.00000 2.49910 R9 2.55995 -0.00000 0.00000 -0.00000 -0.00000 2.55995 R10 2.49648 -0.00000 -0.00000 -0.00000 -0.00000 2.49648 R11 2.53354 -0.00000 0.00000 -0.00000 -0.00000 2.53354 R12 2.74557 -0.00000 -0.00000 0.00000 -0.00000 2.74557 R13 2.45942 0.00000 -0.00000 -0.00000 -0.00000 2.45942 R14 2.60205 0.00000 0.00000 0.00000 0.00000 2.60205 R15 2.19169 0.00000 -0.00000 -0.00000 -0.00000 2.19169 R16 2.04129 0.00000 0.00000 0.00000 0.00000 2.04129 R17 2.04008 0.00000 -0.00000 0.00000 0.00000 2.04008 R18 2.86815 -0.00000 0.00000 -0.00000 0.00000 2.86815 R19 2.05300 -0.00000 -0.00000 0.00000 0.00000 2.05300 R20 2.06547 0.00000 0.00000 0.00000 0.00000 2.06547 R21 2.96815 0.00000 0.00000 -0.00000 0.00000 2.96815 R22 2.77704 0.00000 -0.00000 0.00000 0.00000 2.77704 R23 2.79643 0.00000 -0.00000 0.00000 0.00000 2.79643 R24 2.77796 -0.00000 -0.00000 0.00000 0.00000 2.77796 R25 2.99341 0.00000 0.00000 -0.00000 -0.00000 2.99340 R26 2.54433 0.00000 0.00000 -0.00000 -0.00000 2.54433 R27 2.04475 0.00000 0.00000 0.00000 0.00000 2.04475 R28 2.73856 0.00000 -0.00000 0.00000 0.00000 2.73856 R29 2.55135 0.00000 0.00000 -0.00000 -0.00000 2.55135 R30 2.05689 0.00000 0.00000 -0.00000 -0.00000 2.05689 R31 2.52421 -0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00000 0.00000 0.00090 D110 3.14146 -0.00000 0.00000 -0.00000 0.00000 3.14146 D111 -3.13897 0.00000 0.00000 0.00000 0.00000 -3.13897 D112 0.00159 -0.00000 0.00000 0.00000 0.00000 0.00159 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000300 0.000006 NO RMS Displacement 0.000064 0.000004 NO Predicted change in Energy=-6.749777D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.698693 5.255587 7.297051 2 9 0 -1.098352 8.020918 3.889325 3 9 0 3.916411 9.708263 4.006329 4 8 0 3.114780 5.639107 4.848431 5 1 0 3.293400 5.419491 3.912382 6 7 0 5.245557 7.458528 0.932332 7 7 0 4.379126 6.034014 2.446586 8 7 0 4.970310 7.082075 3.068836 9 7 0 2.057563 7.509873 8.469820 10 7 0 -0.507790 9.397721 15.390434 11 6 0 4.568091 6.309419 1.168424 12 6 0 5.475838 7.918174 2.150780 13 6 0 4.955348 7.170340 4.518969 14 6 0 3.553395 6.928318 5.047688 15 6 0 2.441496 8.032682 4.942350 16 6 0 1.081362 7.560710 4.600137 17 6 0 0.136008 8.437713 4.212889 18 6 0 0.376403 9.857429 4.376444 19 6 0 1.664986 10.258647 4.339140 20 6 0 2.680481 9.398547 4.454200 21 6 0 3.101110 7.551012 6.299586 22 6 0 2.320494 6.882243 7.360421 23 6 0 1.044265 5.475791 8.866507 24 6 0 1.333897 6.725473 9.339877 25 6 0 0.939469 7.282814 10.648338 26 6 0 0.403421 6.470789 11.655546 27 6 0 0.027348 7.009767 12.875251 28 6 0 0.189708 8.380499 13.107013 29 6 0 0.730802 9.201260 12.111617 30 6 0 1.101334 8.651358 10.894462 31 6 0 -0.196036 8.943303 14.369930 32 1 0 4.204356 5.657457 0.387732 33 1 0 5.989693 8.831445 2.410294 34 1 0 0.851253 6.506431 4.679783 35 1 0 -0.454197 10.488493 4.687249 36 1 0 3.741260 8.326358 6.707729 37 1 0 0.481693 4.685446 9.341304 38 1 0 0.286226 5.404470 11.497252 39 1 0 -0.385492 6.374022 13.650087 40 1 0 0.857147 10.262476 12.293474 41 1 0 1.520908 9.280582 10.118793 42 1 0 5.341399 8.145018 4.803975 43 1 0 5.601836 6.391933 4.932234 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.204143 0.000000 3 F 5.964349 5.292322 0.000000 4 O 2.854493 4.933901 4.231995 0.000000 5 H 3.745121 5.104452 4.334805 0.977917 0.000000 6 N 7.612019 7.021771 4.034525 4.815218 4.104788 7 N 5.596220 6.002670 4.018334 2.742878 1.924838 8 N 5.649543 6.195425 2.981017 2.948237 2.507545 9 N 2.566316 5.585866 5.311402 4.210930 5.164032 10 N 9.355677 11.598270 12.217522 11.763674 12.728748 11 C 6.848655 6.514684 4.475548 4.012964 3.153747 12 C 6.916669 6.800961 3.013186 4.248066 3.756288 13 C 4.689330 6.145504 2.789846 2.416797 2.489075 14 C 3.361188 4.916739 2.990703 1.376282 1.906063 15 C 3.715996 3.693172 2.420555 2.488239 2.935189 16 C 3.601116 2.338417 3.605843 2.808736 3.154510 17 C 4.698933 1.342407 3.993547 4.136326 4.378252 18 C 5.608506 2.405194 3.562429 5.051309 5.330995 19 C 5.812140 3.584104 2.341495 4.868411 5.123600 20 C 5.119553 4.061591 1.350569 3.804921 4.062280 21 C 2.868917 4.864735 3.252304 2.400296 3.206103 22 C 1.742603 5.003358 4.667256 2.913138 3.869775 23 C 1.714631 5.986720 7.055805 4.523123 5.441059 24 C 2.542987 6.107580 6.634242 4.952255 5.916328 25 C 3.989636 7.098011 7.672111 6.408797 7.374691 26 C 4.706477 8.060547 9.018474 7.374279 8.331494 27 C 6.081683 9.112436 10.053083 8.708662 9.671044 28 C 6.767405 9.314191 9.923393 9.180166 10.146019 29 C 6.299619 8.505592 8.723581 8.433633 9.385954 30 C 4.982917 7.369397 7.515856 7.048554 7.999972 31 C 8.198467 10.559737 11.175939 10.608400 11.573837 32 H 7.360607 6.779809 5.439319 4.591879 3.648237 33 H 7.421578 7.285936 2.759462 4.939701 4.600836 34 H 3.022061 2.592190 4.483355 2.429866 2.781083 35 H 6.231317 2.672180 4.491618 6.023298 6.351353 36 H 3.734839 5.608791 3.039392 3.327279 4.057637 37 H 2.446451 6.583767 8.092463 5.294198 6.157736 38 H 4.433838 8.163541 9.370956 7.229287 8.159262 39 H 6.779070 9.924359 11.073645 9.500587 10.453146 40 H 7.123299 8.915059 8.851160 9.049924 9.981610 41 H 4.918783 6.874121 6.579025 6.601325 7.521255 42 H 5.275751 6.505565 2.260656 3.352521 3.523881 43 H 4.702995 6.973791 3.833537 2.599849 2.704555 6 7 8 9 10 6 N 0.000000 7 N 2.252311 0.000000 8 N 2.186807 1.354668 0.000000 9 N 8.184110 6.621719 6.151238 0.000000 10 N 15.681141 14.238669 13.681870 7.618393 0.000000 11 C 1.354677 1.321081 2.090537 7.813720 15.413233 12 C 1.322467 2.200077 1.340690 7.195942 14.604154 13 C 3.609881 2.432703 1.452894 4.911381 12.369149 14 C 4.481148 2.871819 2.438677 3.779776 11.382600 15 C 4.926728 3.738706 3.287645 3.586611 10.941850 16 C 5.550113 4.224196 4.206886 3.991241 11.060314 17 C 6.150475 5.186680 5.149475 4.761798 11.237153 18 C 6.428475 5.862137 5.524166 5.009296 11.058983 19 C 5.680448 5.366176 4.757042 4.977187 11.295718 20 C 4.769365 4.270362 3.539576 4.481107 11.391501 21 C 5.780538 4.333615 3.761856 2.408443 9.953794 22 C 7.085790 5.394741 5.047688 1.301467 8.877383 23 C 9.194195 7.255915 7.183799 2.306864 7.768657 24 C 9.301896 7.567629 7.257866 1.376944 6.866000 25 C 10.628925 8.981063 8.587015 2.459193 5.390256 26 C 11.807169 10.040018 9.744832 3.736942 4.831834 27 C 13.040874 11.342272 10.981980 4.876444 3.509251 28 C 13.214934 11.691960 11.193974 5.074488 2.595237 29 C 12.181812 10.805302 10.209616 4.228921 3.510463 30 C 10.855480 9.431915 8.869726 2.845391 4.833229 31 C 14.573418 13.098175 12.564634 6.476475 1.159791 32 H 2.150476 2.100291 3.131220 8.565064 16.164003 33 H 2.150119 3.228136 2.129111 7.343435 14.526595 34 H 5.853186 4.201933 4.460174 4.102006 11.176967 35 H 7.467750 6.944348 6.606680 5.430374 10.758756 36 H 6.030858 4.880477 4.037369 2.570301 9.725822 37 H 10.054611 8.034038 8.076842 3.349663 7.731532 38 H 11.850386 9.953025 9.787400 4.090929 5.633239 39 H 13.950847 12.179312 11.880607 5.838993 3.490920 40 H 12.497833 11.280313 10.589005 4.861909 3.493138 41 H 10.078886 8.807519 8.150688 2.478412 5.649738 42 H 3.933202 3.307506 2.068397 4.962399 12.159580 43 H 4.154970 2.793130 2.085036 5.130904 12.479432 11 12 13 14 15 11 C 0.000000 12 C 2.092157 0.000000 13 C 3.480992 2.537417 0.000000 14 C 4.057257 3.614924 1.517758 0.000000 15 C 4.662034 4.124707 2.691159 1.570680 0.000000 16 C 5.049719 5.043665 3.894451 2.590593 1.479808 17 C 5.782885 5.747695 4.992590 3.828015 2.451824 18 C 6.360033 5.892243 5.311073 4.373047 2.813283 19 C 5.837624 4.978888 4.516243 3.893483 2.433464 20 C 4.888978 3.912962 3.184984 2.686305 1.470031 21 C 5.479271 4.794449 2.598790 1.469544 1.584041 22 C 6.612159 6.178164 3.885782 2.621240 2.680525 23 C 8.507219 8.408631 6.088444 4.794679 4.887633 24 C 8.798055 8.382204 6.045988 4.836342 4.719515 25 C 10.197214 9.653540 7.328649 6.190764 5.947831 26 C 11.284957 10.870369 8.493535 7.334539 7.187508 27 C 12.576114 12.063396 9.702495 8.585475 8.354962 28 C 12.883692 12.173576 9.895974 8.853019 8.476629 29 C 11.951611 11.107653 8.922989 7.939294 7.462603 30 C 10.587677 9.804378 7.595640 6.570102 6.132408 31 C 14.279846 13.510317 11.257068 10.248053 9.831839 32 H 1.080203 3.136216 4.463175 4.873811 5.430830 33 H 3.150208 1.079563 2.876742 4.063653 4.431594 34 H 5.116967 5.456709 4.160557 2.759514 2.219743 35 H 7.420928 6.943021 6.348357 5.372668 3.805407 36 H 5.952781 4.892971 2.757001 2.178427 2.211831 37 H 9.280728 9.332506 7.031586 5.735937 5.864778 38 H 11.217753 10.982137 8.579943 7.388733 7.383727 39 H 13.428852 12.998987 10.608299 9.477518 9.304176 40 H 12.375966 11.388693 9.316625 8.419489 7.843544 41 H 9.910714 8.999270 6.899748 5.948131 5.403730 42 H 4.145439 2.666267 1.086398 2.176399 2.905375 43 H 3.904063 3.175181 1.093001 2.120648 3.560886 16 17 18 19 20 16 C 0.000000 17 C 1.346399 0.000000 18 C 2.412866 1.449183 0.000000 19 C 2.772652 2.381074 1.350117 0.000000 20 C 2.440518 2.730527 2.350616 1.335754 0.000000 21 C 2.639622 3.732609 4.054881 3.638280 2.644950 22 C 3.100796 4.135024 4.640618 4.577983 3.861022 23 C 4.748703 5.590535 6.309157 6.614987 6.126473 24 C 4.819392 5.536490 5.946563 6.131909 5.729612 25 C 6.056245 6.587439 6.803112 7.013411 6.773094 26 C 7.171216 7.702821 8.028412 8.334819 8.100380 27 C 8.360144 8.779941 8.969991 9.279131 9.146556 28 C 8.592674 8.894470 8.856580 9.087325 9.061542 29 C 7.696534 7.957807 7.771040 7.899504 7.904189 30 C 6.388149 6.754326 6.668185 6.772985 6.673003 31 C 9.949481 10.175036 10.051520 10.286412 10.334568 32 H 5.578514 6.238037 6.942825 6.575179 5.731851 33 H 5.522852 6.137589 6.035513 4.945749 3.930654 34 H 1.082034 2.111733 3.398041 3.854520 3.429475 35 H 3.307181 2.186106 1.088457 2.159849 3.326936 36 H 3.478969 4.385712 4.370507 3.695249 2.711685 37 H 5.577223 6.363934 7.170099 7.581714 7.136651 38 H 7.269925 7.892089 8.398980 8.758000 8.443322 39 H 9.244538 9.674269 9.935545 10.295071 10.154421 40 H 8.157038 8.315387 7.941949 7.995252 8.094760 41 H 5.797131 6.124384 5.883640 5.863596 5.783264 42 H 4.304752 5.247014 5.269376 4.266088 2.962121 43 H 4.680920 5.880302 6.294737 5.549957 4.219308 21 22 23 24 25 21 C 0.000000 22 C 1.477153 0.000000 23 C 3.889246 2.423874 0.000000 24 C 3.612191 2.217250 1.367359 0.000000 25 C 4.863771 3.588605 2.539929 1.475897 0.000000 26 C 6.093498 4.721501 3.029760 2.508580 1.400429 27 C 7.278759 5.973955 4.411035 3.779783 2.421912 28 C 7.450192 6.309385 5.210517 4.270783 2.795020 29 C 6.490099 5.520763 4.950568 3.765075 2.421810 30 C 5.130570 4.135887 3.768300 2.485931 1.399889 31 C 8.828368 7.727490 6.621907 5.706215 4.230465 32 H 6.304976 7.325806 9.050349 9.461559 10.889505 33 H 5.010989 6.462674 8.797747 8.609917 9.786132 34 H 2.962561 3.079890 4.316032 4.690139 6.019485 35 H 4.885553 5.277291 6.696176 6.245363 6.910374 36 H 1.085143 2.128392 4.478822 3.909787 4.946455 37 H 4.932024 3.482960 1.080076 2.210874 2.943504 38 H 6.288636 4.841016 2.738709 2.738052 2.162303 39 H 8.220192 6.865898 5.072836 4.653786 3.404691 40 H 6.950835 6.156491 5.889947 4.632647 3.404650 41 H 4.480490 3.741655 4.033838 2.677736 2.146991 42 H 2.758368 4.154020 6.488012 6.216879 7.367290 43 H 3.076808 4.111411 6.090096 6.144418 7.430019 26 27 28 29 30 26 C 0.000000 27 C 1.385499 0.000000 28 C 2.408199 1.399635 0.000000 29 C 2.787589 2.425000 1.399015 0.000000 30 C 2.412719 2.787793 2.408279 1.386057 0.000000 31 C 3.720289 2.454083 1.435446 2.454699 3.721193 32 H 11.919407 13.236853 13.612952 12.730813 11.357093 33 H 11.056844 12.181272 12.176328 11.041212 9.793344 34 H 6.990214 8.252143 8.658405 7.906249 6.579170 35 H 8.089167 8.909366 8.703487 7.627741 6.657645 36 H 6.250216 7.318803 7.318968 6.247425 4.960198 37 H 2.923917 4.254137 5.283865 5.303703 4.304034 38 H 1.084356 2.131403 3.384877 3.871783 3.401476 39 H 2.147077 1.083965 2.156788 3.406798 3.871741 40 H 3.871655 3.406926 2.156191 1.084074 2.147689 41 H 3.391951 3.871096 3.392890 2.145206 1.083341 42 H 8.609919 9.730027 9.774242 8.704877 7.438317 43 H 8.498980 9.723587 10.003626 9.119365 7.804337 31 32 33 34 35 31 C 0.000000 32 H 15.022054 0.000000 33 H 13.465089 4.165620 0.000000 34 H 10.046596 5.512329 6.079460 0.000000 35 H 9.808597 7.970375 7.032357 4.190594 0.000000 36 H 8.636680 6.876035 4.876321 3.972008 5.134105 37 H 6.623876 9.745229 9.775800 5.018201 7.497431 38 H 4.583469 11.782919 11.262614 6.929029 8.530630 39 H 2.674934 14.052410 13.153511 9.056126 9.862355 40 H 2.676019 13.196845 11.228006 8.489771 7.721747 41 H 4.597153 10.724807 8.921475 6.142246 5.904385 42 H 11.081874 5.194616 2.573164 4.781402 6.252554 43 H 11.366394 4.810916 3.530132 4.758664 7.315556 36 37 38 39 40 36 H 0.000000 37 H 5.551283 0.000000 38 H 6.588947 2.281077 0.000000 39 H 8.308913 4.708387 2.454778 0.000000 40 H 6.577782 6.321356 4.955820 4.301700 0.000000 41 H 4.180415 4.774907 4.295211 4.955047 2.476678 42 H 2.493513 7.494848 8.824133 10.685850 8.982469 43 H 3.218093 6.969065 8.504719 10.575886 9.575022 41 42 43 41 H 0.000000 42 H 6.643263 0.000000 43 H 7.204072 1.776960 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3249931 0.0642614 0.0618947 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.0093248061 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2862.9752037102 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ 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-94797.chk" B after Tr= 0.000019 -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= 36561243. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2298. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2303 1549. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2298. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 1919 70. Error on total polarization charges = 0.00838 SCF Done: E(RwB97XD) = -1754.31092692 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 0.000001547 -0.000000234 0.000000106 2 9 -0.000000119 -0.000002399 -0.000000179 3 9 -0.000001328 0.000001026 -0.000000034 4 8 0.000001361 0.000000482 0.000000080 5 1 0.000001633 0.000000667 0.000000256 6 7 0.000000380 0.000001822 0.000000229 7 7 0.000001236 0.000001255 0.000000182 8 7 0.000000640 0.000001754 0.000000124 9 7 0.000000064 0.000000074 0.000000056 10 7 -0.000001612 -0.000001373 -0.000000135 11 6 0.000001132 0.000001315 0.000000108 12 6 -0.000000165 0.000002248 0.000000036 13 6 0.000000494 0.000001790 0.000000117 14 6 0.000000743 0.000001064 0.000000151 15 6 -0.000000303 -0.000000052 -0.000000170 16 6 0.000000178 -0.000000893 0.000000005 17 6 -0.000000640 -0.000001533 -0.000000131 18 6 -0.000001542 -0.000001379 -0.000000201 19 6 -0.000001647 -0.000000508 -0.000000163 20 6 -0.000001178 0.000000198 0.000000022 21 6 0.000000015 0.000000634 0.000000032 22 6 0.000000523 0.000000139 -0.000000032 23 6 0.000001266 -0.000000759 0.000000108 24 6 0.000000528 -0.000000497 0.000000013 25 6 0.000000027 -0.000000720 -0.000000068 26 6 0.000000534 -0.000001065 0.000000060 27 6 0.000000090 -0.000001347 -0.000000074 28 6 -0.000000800 -0.000000968 -0.000000068 29 6 -0.000001260 -0.000000635 -0.000000242 30 6 -0.000000902 -0.000000357 -0.000000066 31 6 -0.000001266 -0.000001305 -0.000000306 32 1 0.000001635 0.000001059 0.000000246 33 1 -0.000000679 0.000002378 0.000000113 34 1 0.000000874 -0.000001028 0.000000013 35 1 -0.000001939 -0.000001973 -0.000000303 36 1 -0.000000524 0.000001047 -0.000000015 37 1 0.000001951 -0.000001005 0.000000081 38 1 0.000001311 -0.000001001 0.000000045 39 1 0.000000559 -0.000001408 -0.000000078 40 1 -0.000002054 -0.000000636 -0.000000203 41 1 -0.000001311 -0.000000293 -0.000000059 42 1 -0.000000296 0.000002071 0.000000111 43 1 0.000000844 0.000002344 0.000000234 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002399 RMS 0.000000964 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 0.000000057 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 74 DE= 2.23D-11 DEPred=-6.75D-11 R=-3.30D-01 Trust test=-3.30D-01 RLast= 1.61D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 -1 0 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 ITU= 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 ITU= -1 -1 -1 0 -1 -1 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 1 1 1 1 1 1 1 1 -1 1 0 Eigenvalues --- 0.00191 0.00208 0.00330 0.00952 0.01149 Eigenvalues --- 0.01222 0.01541 0.01593 0.01661 0.01814 Eigenvalues --- 0.01860 0.01951 0.01975 0.02043 0.02101 Eigenvalues --- 0.02119 0.02146 0.02156 0.02163 0.02197 Eigenvalues --- 0.02212 0.02223 0.02248 0.02253 0.02386 Eigenvalues --- 0.02462 0.02521 0.02536 0.02591 0.02770 Eigenvalues --- 0.03146 0.03450 0.04979 0.05322 0.05536 Eigenvalues --- 0.05819 0.05970 0.06550 0.06937 0.07282 Eigenvalues --- 0.07896 0.08262 0.09236 0.10131 0.12114 Eigenvalues --- 0.13059 0.15158 0.15850 0.15890 0.15958 Eigenvalues --- 0.15981 0.16001 0.16009 0.16015 0.16118 Eigenvalues --- 0.16579 0.17743 0.19068 0.20511 0.20810 Eigenvalues --- 0.22015 0.22682 0.22835 0.22962 0.23816 Eigenvalues --- 0.24002 0.24260 0.24644 0.24705 0.25002 Eigenvalues --- 0.25044 0.25410 0.25514 0.26001 0.28205 Eigenvalues --- 0.29335 0.30034 0.30536 0.31018 0.32457 Eigenvalues --- 0.33236 0.34077 0.34374 0.34829 0.34987 Eigenvalues --- 0.35146 0.35176 0.35275 0.35374 0.35408 Eigenvalues --- 0.35434 0.35461 0.35635 0.35685 0.35779 Eigenvalues --- 0.35993 0.36160 0.36637 0.40379 0.41957 Eigenvalues --- 0.42199 0.42552 0.44254 0.45823 0.46604 Eigenvalues --- 0.46634 0.47845 0.48238 0.49107 0.50345 Eigenvalues --- 0.50794 0.51318 0.51904 0.52447 0.53554 Eigenvalues --- 0.54965 0.56457 0.56896 0.58232 0.60989 Eigenvalues --- 0.64511 0.68250 1.28363 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 74 73 72 71 70 69 68 67 66 65 RFO step: Lambda=-6.60761109D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.66972 0.33028 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003042 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29304 0.00000 -0.00000 0.00000 -0.00000 3.29304 R2 3.24018 0.00000 0.00000 -0.00000 -0.00000 3.24018 R3 2.53678 -0.00000 -0.00000 -0.00000 -0.00000 2.53678 R4 2.55221 0.00000 -0.00000 0.00000 0.00000 2.55221 R5 1.84800 -0.00000 -0.00000 -0.00000 -0.00000 1.84800 R6 2.60080 0.00000 0.00000 -0.00000 -0.00000 2.60080 R7 2.55997 0.00000 -0.00000 0.00000 0.00000 2.55997 R8 2.49910 -0.00000 -0.00000 -0.00000 -0.00000 2.49910 R9 2.55995 0.00000 0.00000 0.00000 0.00000 2.55995 R10 2.49648 -0.00000 0.00000 -0.00000 -0.00000 2.49648 R11 2.53354 0.00000 0.00000 0.00000 0.00000 2.53354 R12 2.74557 0.00000 0.00000 -0.00000 -0.00000 2.74557 R13 2.45942 0.00000 0.00000 0.00000 0.00000 2.45942 R14 2.60205 0.00000 -0.00000 0.00000 0.00000 2.60205 R15 2.19169 0.00000 0.00000 0.00000 0.00000 2.19169 R16 2.04129 -0.00000 -0.00000 -0.00000 -0.00000 2.04129 R17 2.04008 -0.00000 -0.00000 -0.00000 -0.00000 2.04008 R18 2.86815 0.00000 -0.00000 0.00000 0.00000 2.86815 R19 2.05300 -0.00000 -0.00000 -0.00000 -0.00000 2.05300 R20 2.06547 -0.00000 -0.00000 -0.00000 -0.00000 2.06547 R21 2.96815 -0.00000 -0.00000 0.00000 0.00000 2.96816 R22 2.77704 -0.00000 -0.00000 -0.00000 -0.00000 2.77703 R23 2.79643 -0.00000 -0.00000 -0.00000 -0.00000 2.79643 R24 2.77796 -0.00000 -0.00000 -0.00000 -0.00000 2.77796 R25 2.99340 0.00000 0.00000 0.00000 0.00000 2.99340 R26 2.54433 0.00000 0.00000 0.00000 0.00000 2.54433 R27 2.04475 -0.00000 -0.00000 -0.00000 -0.00000 2.04475 R28 2.73856 -0.00000 -0.00000 -0.00000 -0.00000 2.73856 R29 2.55135 0.00000 0.00000 0.00000 0.00000 2.55135 R30 2.05689 -0.00000 0.00000 0.00000 0.00000 2.05689 R31 2.52421 -0.00000 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-0.00000 -3.13228 D90 0.02182 -0.00000 -0.00000 0.00000 -0.00000 0.02182 D91 0.00885 0.00000 -0.00000 0.00000 -0.00000 0.00885 D92 -3.12023 -0.00000 -0.00000 0.00000 -0.00000 -3.12023 D93 3.13425 0.00000 0.00000 0.00000 0.00000 3.13425 D94 -0.00632 0.00000 0.00000 0.00000 0.00000 -0.00632 D95 -0.00689 0.00000 0.00000 -0.00000 0.00000 -0.00689 D96 3.13573 -0.00000 0.00000 -0.00000 0.00000 3.13573 D97 -0.00478 -0.00000 -0.00000 -0.00000 -0.00000 -0.00478 D98 -3.14010 -0.00000 -0.00000 0.00000 -0.00000 -3.14010 D99 3.12451 -0.00000 0.00000 -0.00000 0.00000 3.12451 D100 -0.01082 0.00000 0.00000 -0.00000 0.00000 -0.01082 D101 -0.00135 0.00000 0.00000 -0.00000 0.00000 -0.00135 D102 -3.13954 0.00000 0.00000 0.00000 0.00000 -3.13954 D103 3.13399 0.00000 0.00000 -0.00000 0.00000 3.13399 D104 -0.00420 0.00000 0.00000 -0.00000 0.00000 -0.00420 D105 0.00328 0.00000 -0.00000 0.00000 -0.00000 0.00328 D106 -3.14003 0.00000 -0.00000 0.00000 0.00000 -3.14003 D107 3.14146 0.00000 -0.00000 -0.00000 -0.00000 3.14146 D108 -0.00185 0.00000 -0.00000 0.00000 -0.00000 -0.00185 D109 0.00090 -0.00000 -0.00000 0.00000 -0.00000 0.00090 D110 3.14146 0.00000 -0.00000 0.00000 0.00000 3.14146 D111 -3.13897 -0.00000 -0.00000 -0.00000 -0.00000 -3.13897 D112 0.00159 0.00000 -0.00000 0.00000 -0.00000 0.00159 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 0.000030 0.000004 NO Predicted change in Energy=-2.487490D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.698653 5.255605 7.297039 2 9 0 -1.098341 8.020895 3.889255 3 9 0 3.916413 9.708274 4.006355 4 8 0 3.114782 5.639112 4.848439 5 1 0 3.293417 5.419489 3.912396 6 7 0 5.245546 7.458532 0.932345 7 7 0 4.379159 6.033999 2.446605 8 7 0 4.970316 7.082078 3.068851 9 7 0 2.057554 7.509878 8.469823 10 7 0 -0.507737 9.397702 15.390466 11 6 0 4.568112 6.309405 1.168442 12 6 0 5.475818 7.918189 2.150790 13 6 0 4.955347 7.170350 4.518983 14 6 0 3.553392 6.928325 5.047694 15 6 0 2.441487 8.032685 4.942342 16 6 0 1.081361 7.560704 4.600111 17 6 0 0.136010 8.437700 4.212838 18 6 0 0.376394 9.857417 4.376385 19 6 0 1.664976 10.258645 4.339106 20 6 0 2.680472 9.398550 4.454194 21 6 0 3.101092 7.551022 6.299585 22 6 0 2.320474 6.882253 7.360418 23 6 0 1.044232 5.475805 8.866498 24 6 0 1.333882 6.725480 9.339877 25 6 0 0.939467 7.282816 10.648344 26 6 0 0.403407 6.470790 11.655546 27 6 0 0.027347 7.009763 12.875257 28 6 0 0.189733 8.380490 13.107032 29 6 0 0.730840 9.201251 12.111643 30 6 0 1.101357 8.651354 10.894481 31 6 0 -0.195996 8.943288 14.369956 32 1 0 4.204394 5.657430 0.387753 33 1 0 5.989648 8.831474 2.410300 34 1 0 0.851255 6.506425 4.679763 35 1 0 -0.454217 10.488480 4.687164 36 1 0 3.741235 8.326373 6.707730 37 1 0 0.481653 4.685463 9.341292 38 1 0 0.286191 5.404475 11.497241 39 1 0 -0.385503 6.374018 13.650088 40 1 0 0.857205 10.262463 12.293511 41 1 0 1.520941 9.280579 10.118817 42 1 0 5.341394 8.145030 4.803988 43 1 0 5.601835 6.391946 4.932254 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.204132 0.000000 3 F 5.964337 5.292327 0.000000 4 O 2.854495 4.933896 4.231997 0.000000 5 H 3.745122 5.104448 4.334816 0.977917 0.000000 6 N 7.612008 7.021715 4.034535 4.815209 4.104779 7 N 5.596223 6.002666 4.018364 2.742880 1.924837 8 N 5.649545 6.195405 2.981029 2.948235 2.507541 9 N 2.566316 5.585912 5.311388 4.210928 5.164032 10 N 9.355677 11.598373 12.217510 11.763672 12.728749 11 C 6.848649 6.514654 4.475575 4.012959 3.153741 12 C 6.916661 6.800910 3.013182 4.248057 3.756279 13 C 4.689338 6.145497 2.789844 2.416797 2.489071 14 C 3.361190 4.916738 2.990700 1.376282 1.906064 15 C 3.715989 3.693171 2.420553 2.488239 2.935195 16 C 3.601103 2.338417 3.605846 2.808733 3.154512 17 C 4.698922 1.342407 3.993550 4.136322 4.378251 18 C 5.608499 2.405193 3.562429 5.051306 5.330996 19 C 5.812135 3.584106 2.341495 4.868412 5.123605 20 C 5.119544 4.061591 1.350570 3.804921 4.062287 21 C 2.868917 4.864742 3.252290 2.400294 3.206103 22 C 1.742603 5.003376 4.667242 2.913137 3.869775 23 C 1.714631 5.986739 7.055792 4.523123 5.441060 24 C 2.542986 6.107625 6.634228 4.952254 5.916329 25 C 3.989636 7.098077 7.672097 6.408795 7.374691 26 C 4.706477 8.060604 9.018461 7.374276 8.331493 27 C 6.081682 9.112507 10.053070 8.708659 9.671043 28 C 6.767405 9.314282 9.923380 9.180164 10.146020 29 C 6.299619 8.505692 8.723568 8.433632 9.385957 30 C 4.982918 7.369487 7.515843 7.048553 7.999975 31 C 8.198467 10.559835 11.175926 10.608398 11.573838 32 H 7.360599 6.779785 5.439352 4.591874 3.648232 33 H 7.421569 7.285873 2.759433 4.939691 4.600826 34 H 3.022047 2.592190 4.483359 2.429863 2.781085 35 H 6.231314 2.672177 4.491618 6.023298 6.351354 36 H 3.734842 5.608798 3.039369 3.327278 4.057636 37 H 2.446451 6.583782 8.092450 5.294199 6.157737 38 H 4.433837 8.163579 9.370943 7.229284 8.159259 39 H 6.779070 9.924424 11.073631 9.500584 10.453144 40 H 7.123300 8.915172 8.851148 9.049924 9.981614 41 H 4.918784 6.874219 6.579012 6.601325 7.521261 42 H 5.275759 6.505562 2.260646 3.352521 3.523879 43 H 4.703010 6.973785 3.833532 2.599849 2.704548 6 7 8 9 10 6 N 0.000000 7 N 2.252311 0.000000 8 N 2.186807 1.354668 0.000000 9 N 8.184101 6.621723 6.151235 0.000000 10 N 15.681132 14.238672 13.681863 7.618392 0.000000 11 C 1.354677 1.321081 2.090537 7.813719 15.413234 12 C 1.322467 2.200077 1.340690 7.195931 14.604140 13 C 3.609881 2.432701 1.452894 4.911376 12.369136 14 C 4.481139 2.871824 2.438675 3.779775 11.382597 15 C 4.926710 3.738719 3.287643 3.586621 10.941869 16 C 5.550080 4.224202 4.206877 3.991266 11.060359 17 C 6.150428 5.186682 5.149460 4.761838 11.237232 18 C 6.428429 5.862141 5.524153 5.009338 11.059069 19 C 5.680416 5.366188 4.757036 4.977214 11.295772 20 C 4.769349 4.270380 3.539576 4.481115 11.391520 21 C 5.780528 4.333621 3.761855 2.408442 9.953792 22 C 7.085779 5.394745 5.047687 1.301468 8.877383 23 C 9.194185 7.255917 7.183799 2.306865 7.768657 24 C 9.301886 7.567632 7.257864 1.376944 6.866000 25 C 10.628915 8.981066 8.587012 2.459193 5.390256 26 C 11.807158 10.040019 9.744828 3.736942 4.831834 27 C 13.040864 11.342273 10.981975 4.876444 3.509251 28 C 13.214925 11.691963 11.193969 5.074488 2.595237 29 C 12.181804 10.805307 10.209611 4.228920 3.510462 30 C 10.855472 9.431921 8.869722 2.845391 4.833229 31 C 14.573409 13.098179 12.564627 6.476474 1.159791 32 H 2.150476 2.100290 3.131221 8.565065 16.164009 33 H 2.150119 3.228136 2.129111 7.343418 14.526573 34 H 5.853156 4.201938 4.460165 4.102028 11.177008 35 H 7.467700 6.944352 6.606668 5.430430 10.758872 36 H 6.030851 4.880482 4.037369 2.570296 9.725812 37 H 10.054600 8.034040 8.076842 3.349663 7.731532 38 H 11.850374 9.953024 9.787397 4.090930 5.633239 39 H 13.950837 12.179311 11.880602 5.838993 3.490920 40 H 12.497826 11.280320 10.588998 4.861908 3.493138 41 H 10.078880 8.807527 8.150683 2.478411 5.649737 42 H 3.933203 3.307507 2.068397 4.962395 12.159566 43 H 4.154976 2.793119 2.085035 5.130896 12.479408 11 12 13 14 15 11 C 0.000000 12 C 2.092158 0.000000 13 C 3.480992 2.537418 0.000000 14 C 4.057255 3.614914 1.517758 0.000000 15 C 4.662033 4.124686 2.691161 1.570682 0.000000 16 C 5.049707 5.043631 3.894448 2.590592 1.479807 17 C 5.782864 5.747650 4.992586 3.828014 2.451823 18 C 6.360015 5.892198 5.311071 4.373048 2.813283 19 C 5.837619 4.978852 4.516244 3.893487 2.433467 20 C 4.888984 3.912939 3.184985 2.686306 1.470031 21 C 5.479269 4.794438 2.598792 1.469543 1.584042 22 C 6.612156 6.178153 3.885783 2.621240 2.680528 23 C 8.507214 8.408622 6.088447 4.794680 4.887633 24 C 8.798052 8.382193 6.045985 4.836342 4.719522 25 C 10.197213 9.653528 7.328643 6.190763 5.947843 26 C 11.284953 10.870359 8.493531 7.334538 7.187517 27 C 12.576111 12.063385 9.702489 8.585474 8.354974 28 C 12.883692 12.173563 9.895964 8.853017 8.476646 29 C 11.951614 11.107639 8.922976 7.939292 7.462623 30 C 10.587679 9.804365 7.595629 6.570100 6.132427 31 C 14.279847 13.510304 11.257056 10.248050 9.831857 32 H 1.080203 3.136216 4.463174 4.873811 5.430833 33 H 3.150208 1.079563 2.876744 4.063640 4.431563 34 H 5.116954 5.456680 4.160555 2.759514 2.219742 35 H 7.420907 6.942974 6.348358 5.372672 3.805410 36 H 5.952780 4.892963 2.757004 2.178426 2.211830 37 H 9.280723 9.332498 7.031590 5.735938 5.864776 38 H 11.217746 10.982127 8.579942 7.388733 7.383731 39 H 13.428848 12.998976 10.608293 9.477516 9.304186 40 H 12.375971 11.388678 9.316610 8.419486 7.843567 41 H 9.910719 8.999256 6.899736 5.948129 5.403753 42 H 4.145441 2.666268 1.086398 2.176399 2.905378 43 H 3.904059 3.175192 1.093001 2.120648 3.560888 16 17 18 19 20 16 C 0.000000 17 C 1.346399 0.000000 18 C 2.412866 1.449182 0.000000 19 C 2.772655 2.381076 1.350118 0.000000 20 C 2.440518 2.730526 2.350615 1.335755 0.000000 21 C 2.639625 3.732616 4.054890 3.638287 2.644948 22 C 3.100805 4.135040 4.640635 4.577993 3.861022 23 C 4.748709 5.590549 6.309171 6.614995 6.126470 24 C 4.819413 5.536526 5.946601 6.131932 5.729617 25 C 6.056276 6.587491 6.803168 7.013445 6.773104 26 C 7.171241 7.702865 8.028459 8.334848 8.100388 27 C 8.360174 8.779995 8.970049 9.279167 9.146567 28 C 8.592715 8.894540 8.856656 9.087373 9.061558 29 C 7.696581 7.957886 7.771126 7.899559 7.904210 30 C 6.388193 6.754398 6.668263 6.773034 6.673021 31 C 9.949524 10.175111 10.051602 10.286464 10.334586 32 H 5.578507 6.238022 6.942813 6.575181 5.731863 33 H 5.522808 6.137531 6.035451 4.945694 3.930613 34 H 1.082034 2.111733 3.398041 3.854523 3.429476 35 H 3.307181 2.186104 1.088457 2.159849 3.326935 36 H 3.478971 4.385719 4.370517 3.695254 2.711680 37 H 5.577226 6.363944 7.170110 7.581720 7.136646 38 H 7.269939 7.892118 8.399013 8.758020 8.443325 39 H 9.244565 9.674318 9.935598 10.295104 10.154431 40 H 8.157091 8.315476 7.942047 7.995315 8.094785 41 H 5.797182 6.124465 5.883728 5.863653 5.783286 42 H 4.304751 5.247012 5.269377 4.266091 2.962123 43 H 4.680918 5.880298 6.294737 5.549958 4.219309 21 22 23 24 25 21 C 0.000000 22 C 1.477153 0.000000 23 C 3.889246 2.423874 0.000000 24 C 3.612191 2.217250 1.367359 0.000000 25 C 4.863770 3.588605 2.539929 1.475897 0.000000 26 C 6.093498 4.721501 3.029759 2.508580 1.400429 27 C 7.278758 5.973955 4.411035 3.779783 2.421912 28 C 7.450192 6.309385 5.210517 4.270783 2.795019 29 C 6.490097 5.520763 4.950568 3.765075 2.421810 30 C 5.130569 4.135887 3.768301 2.485931 1.399889 31 C 8.828367 7.727490 6.621907 5.706215 4.230465 32 H 6.304976 7.325804 9.050344 9.461559 10.889507 33 H 5.010973 6.462659 8.797735 8.609902 9.786115 34 H 2.962562 3.079897 4.316037 4.690158 6.019512 35 H 4.885568 5.277316 6.696200 6.245414 6.910449 36 H 1.085143 2.128391 4.478822 3.909784 4.946450 37 H 4.932024 3.482960 1.080076 2.210874 2.943504 38 H 6.288637 4.841016 2.738708 2.738052 2.162304 39 H 8.220192 6.865898 5.072835 4.653786 3.404691 40 H 6.950833 6.156491 5.889948 4.632647 3.404650 41 H 4.480489 3.741655 4.033839 2.677736 2.146991 42 H 2.758371 4.154021 6.488015 6.216877 7.367284 43 H 3.076811 4.111412 6.090101 6.144413 7.430007 26 27 28 29 30 26 C 0.000000 27 C 1.385499 0.000000 28 C 2.408199 1.399635 0.000000 29 C 2.787589 2.425000 1.399015 0.000000 30 C 2.412719 2.787793 2.408279 1.386057 0.000000 31 C 3.720289 2.454083 1.435446 2.454699 3.721193 32 H 11.919405 13.236853 13.612957 12.730822 11.357101 33 H 11.056830 12.181255 12.176308 11.041189 9.793322 34 H 6.990236 8.252170 8.658441 7.906291 6.579210 35 H 8.089233 8.909446 8.703589 7.627857 6.657749 36 H 6.250214 7.318799 7.318959 6.247413 4.960187 37 H 2.923916 4.254136 5.283866 5.303704 4.304035 38 H 1.084356 2.131403 3.384877 3.871783 3.401476 39 H 2.147077 1.083965 2.156788 3.406799 3.871741 40 H 3.871655 3.406926 2.156191 1.084074 2.147689 41 H 3.391951 3.871096 3.392890 2.145205 1.083341 42 H 8.609915 9.730021 9.774231 8.704862 7.438305 43 H 8.498972 9.723575 10.003606 9.119343 7.804317 31 32 33 34 35 31 C 0.000000 32 H 15.022060 0.000000 33 H 13.465068 4.165620 0.000000 34 H 10.046635 5.512320 6.079424 0.000000 35 H 9.808708 7.970359 7.032295 4.190594 0.000000 36 H 8.636671 6.876036 4.876309 3.972008 5.134122 37 H 6.623876 9.745223 9.775790 5.018203 7.497450 38 H 4.583469 11.782912 11.262603 6.929040 8.530677 39 H 2.674934 14.052408 13.153496 9.056149 9.862429 40 H 2.676019 13.196858 11.227981 8.489819 7.721879 41 H 4.597153 10.724819 8.921450 6.142290 5.904501 42 H 11.081861 5.194618 2.573166 4.781402 6.252560 43 H 11.366371 4.810909 3.530149 4.758662 7.315560 36 37 38 39 40 36 H 0.000000 37 H 5.551284 0.000000 38 H 6.588948 2.281074 0.000000 39 H 8.308910 4.708386 2.454778 0.000000 40 H 6.577767 6.321358 4.955820 4.301701 0.000000 41 H 4.180399 4.774909 4.295211 4.955047 2.476678 42 H 2.493516 7.494852 8.824134 10.685846 8.982451 43 H 3.218098 6.969071 8.504717 10.575876 9.574994 41 42 43 41 H 0.000000 42 H 6.643248 0.000000 43 H 7.204050 1.776959 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3249921 0.0642613 0.0618947 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.0087080062 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2862.9745869253 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ 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-94797.chk" B after Tr= -0.000020 0.000012 -0.000009 Rot= 1.000000 -0.000000 -0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36561243. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 207. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2462 1724. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 207. Iteration 1 A^-1*A deviation from orthogonality is 2.47D-15 for 2433 2010. Error on total polarization charges = 0.00838 SCF Done: E(RwB97XD) = -1754.31092692 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 0.000001632 -0.000000329 0.000000128 2 9 -0.000000069 -0.000002431 -0.000000115 3 9 -0.000001219 0.000001071 -0.000000124 4 8 0.000001440 0.000000497 0.000000176 5 1 0.000001630 0.000000635 0.000000139 6 7 0.000000400 0.000001748 0.000000365 7 7 0.000001016 0.000001157 0.000000145 8 7 0.000000602 0.000001834 0.000000127 9 7 -0.000000048 0.000000013 0.000000003 10 7 -0.000001651 -0.000001379 -0.000000201 11 6 0.000001232 0.000001514 0.000000061 12 6 0.000000045 0.000002105 -0.000000167 13 6 0.000000332 0.000001783 0.000000313 14 6 0.000000506 0.000000967 0.000000159 15 6 0.000000017 -0.000000040 0.000000087 16 6 -0.000000041 -0.000000877 -0.000000170 17 6 -0.000000567 -0.000001452 -0.000000209 18 6 -0.000001188 -0.000001208 -0.000000147 19 6 -0.000001987 -0.000000884 -0.000000089 20 6 -0.000001448 0.000000565 -0.000000144 21 6 0.000000065 0.000000635 0.000000027 22 6 0.000000485 0.000000155 0.000000051 23 6 0.000001394 -0.000000682 0.000000108 24 6 0.000000503 -0.000000451 -0.000000025 25 6 0.000000069 -0.000000643 -0.000000060 26 6 0.000000570 -0.000000983 0.000000018 27 6 0.000000145 -0.000001146 -0.000000044 28 6 -0.000000841 -0.000001035 -0.000000082 29 6 -0.000001354 -0.000000731 -0.000000149 30 6 -0.000000906 -0.000000502 -0.000000102 31 6 -0.000001216 -0.000001296 -0.000000245 32 1 0.000001600 0.000001080 0.000000235 33 1 -0.000000656 0.000002348 0.000000103 34 1 0.000000852 -0.000001139 0.000000002 35 1 -0.000001900 -0.000002003 -0.000000233 36 1 -0.000000511 0.000001090 0.000000026 37 1 0.000001927 -0.000001040 0.000000087 38 1 0.000001345 -0.000001069 0.000000038 39 1 0.000000573 -0.000001411 -0.000000056 40 1 -0.000002109 -0.000000613 -0.000000212 41 1 -0.000001325 -0.000000280 -0.000000111 42 1 -0.000000265 0.000002138 0.000000100 43 1 0.000000923 0.000002291 0.000000186 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002431 RMS 0.000000967 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000351 RMS 0.000000068 Search for a local minimum. Step number 75 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 75 DE= 2.82D-11 DEPred=-2.49D-11 R=-1.13D+00 Trust test=-1.13D+00 RLast= 1.05D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 0 -1 -1 0 0 0 -1 0 -1 0 -1 -1 0 -1 0 ITU= -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 ITU= -1 -1 -1 -1 0 -1 -1 0 -1 -1 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 1 1 1 1 1 1 1 1 -1 1 0 Eigenvalues --- 0.00190 0.00284 0.00324 0.00956 0.01150 Eigenvalues --- 0.01219 0.01538 0.01588 0.01665 0.01815 Eigenvalues --- 0.01861 0.01948 0.01973 0.02048 0.02101 Eigenvalues --- 0.02114 0.02142 0.02156 0.02163 0.02197 Eigenvalues --- 0.02212 0.02223 0.02247 0.02252 0.02378 Eigenvalues --- 0.02458 0.02524 0.02551 0.02594 0.02795 Eigenvalues --- 0.03119 0.03446 0.04961 0.05333 0.05496 Eigenvalues --- 0.05790 0.05906 0.06525 0.06815 0.07271 Eigenvalues --- 0.07862 0.08259 0.09219 0.10138 0.12118 Eigenvalues --- 0.13093 0.15109 0.15852 0.15906 0.15959 Eigenvalues --- 0.15982 0.16001 0.16008 0.16019 0.16116 Eigenvalues --- 0.16580 0.17728 0.19077 0.20574 0.20799 Eigenvalues --- 0.22019 0.22615 0.22820 0.22952 0.23824 Eigenvalues --- 0.24001 0.24251 0.24634 0.24691 0.25004 Eigenvalues --- 0.25042 0.25373 0.25560 0.26003 0.28151 Eigenvalues --- 0.29270 0.29960 0.30436 0.30928 0.32443 Eigenvalues --- 0.33276 0.34032 0.34354 0.34803 0.34995 Eigenvalues --- 0.35128 0.35173 0.35276 0.35380 0.35411 Eigenvalues --- 0.35439 0.35464 0.35631 0.35694 0.35793 Eigenvalues --- 0.35993 0.36151 0.36737 0.40419 0.41921 Eigenvalues --- 0.42179 0.42553 0.44226 0.45826 0.46558 Eigenvalues --- 0.46641 0.47878 0.48273 0.49046 0.50290 Eigenvalues --- 0.50730 0.51250 0.51833 0.52406 0.53484 Eigenvalues --- 0.54833 0.56448 0.56871 0.58212 0.60986 Eigenvalues --- 0.64512 0.68216 1.28409 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 75 74 73 72 71 70 69 68 67 66 RFO step: Lambda=-7.28333258D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.90171996D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003627 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29304 0.00000 0.00000 0.00000 0.00000 3.29304 R2 3.24018 -0.00000 0.00000 0.00000 0.00000 3.24018 R3 2.53678 -0.00000 0.00000 -0.00000 -0.00000 2.53678 R4 2.55221 0.00000 0.00000 -0.00000 -0.00000 2.55221 R5 1.84800 0.00000 0.00000 0.00000 0.00000 1.84800 R6 2.60080 0.00000 0.00000 0.00000 0.00000 2.60080 R7 2.55997 -0.00000 0.00000 -0.00000 -0.00000 2.55997 R8 2.49910 -0.00000 0.00000 0.00000 0.00000 2.49910 R9 2.55995 0.00000 0.00000 -0.00000 -0.00000 2.55995 R10 2.49648 0.00000 0.00000 0.00000 0.00000 2.49648 R11 2.53354 0.00000 0.00000 -0.00000 -0.00000 2.53354 R12 2.74557 0.00000 0.00000 0.00000 0.00000 2.74557 R13 2.45942 0.00000 0.00000 -0.00000 -0.00000 2.45942 R14 2.60205 -0.00000 0.00000 -0.00000 -0.00000 2.60205 R15 2.19169 0.00000 0.00000 -0.00000 -0.00000 2.19169 R16 2.04129 -0.00000 0.00000 0.00000 0.00000 2.04129 R17 2.04008 -0.00000 0.00000 0.00000 0.00000 2.04008 R18 2.86815 0.00000 0.00000 -0.00000 -0.00000 2.86815 R19 2.05300 0.00000 0.00000 0.00000 0.00000 2.05300 R20 2.06547 -0.00000 0.00000 0.00000 0.00000 2.06547 R21 2.96816 0.00000 0.00000 -0.00001 -0.00001 2.96815 R22 2.77703 -0.00000 0.00000 0.00000 0.00000 2.77704 R23 2.79643 0.00000 0.00000 0.00000 0.00000 2.79643 R24 2.77796 0.00000 0.00000 0.00000 0.00000 2.77796 R25 2.99340 -0.00000 0.00000 -0.00000 -0.00000 2.99340 R26 2.54433 0.00000 0.00000 -0.00000 -0.00000 2.54432 R27 2.04475 0.00000 0.00000 0.00000 0.00000 2.04475 R28 2.73856 -0.00000 0.00000 0.00000 0.00000 2.73856 R29 2.55135 -0.00000 0.00000 -0.00000 -0.00000 2.55135 R30 2.05689 -0.00000 0.00000 -0.00000 -0.00000 2.05688 R31 2.52421 -0.00000 0.00000 -0.00000 -0.00000 2.52421 R32 2.79142 0.00000 0.00000 0.00000 0.00000 2.79142 R33 2.05062 -0.00000 0.00000 0.00000 0.00000 2.05062 R34 2.58393 -0.00000 0.00000 -0.00000 -0.00000 2.58393 R35 2.04105 -0.00000 0.00000 0.00000 0.00000 2.04105 R36 2.78904 -0.00000 0.00000 -0.00000 -0.00000 2.78904 R37 2.64643 0.00000 0.00000 -0.00000 -0.00000 2.64643 R38 2.64541 0.00000 0.00000 -0.00000 -0.00000 2.64541 R39 2.61821 -0.00000 0.00000 0.00000 0.00000 2.61821 R40 2.04914 0.00000 0.00000 0.00000 0.00000 2.04914 R41 2.64493 -0.00000 0.00000 -0.00000 -0.00000 2.64493 R42 2.04840 -0.00000 0.00000 0.00000 0.00000 2.04840 R43 2.64376 -0.00000 0.00000 -0.00000 -0.00000 2.64376 R44 2.71260 -0.00000 0.00000 0.00000 0.00000 2.71260 R45 2.61927 -0.00000 0.00000 0.00000 0.00000 2.61927 R46 2.04860 0.00000 0.00000 0.00000 0.00000 2.04860 R47 2.04722 -0.00000 0.00000 0.00000 0.00000 2.04722 A1 1.55382 0.00000 0.00000 -0.00000 -0.00000 1.55382 A2 1.86580 -0.00000 0.00000 -0.00000 -0.00000 1.86579 A3 1.79398 0.00000 0.00000 -0.00000 -0.00000 1.79398 A4 1.79334 -0.00000 0.00000 -0.00000 -0.00000 1.79334 A5 1.90975 -0.00000 0.00000 0.00000 0.00000 1.90975 A6 2.09552 0.00000 0.00000 0.00000 0.00000 2.09552 A7 2.27767 0.00000 0.00000 -0.00000 -0.00000 2.27767 A8 1.94989 -0.00000 0.00000 0.00000 0.00000 1.94989 A9 2.00092 0.00000 0.00000 0.00000 0.00000 2.00092 A10 2.15845 0.00000 0.00000 -0.00000 -0.00000 2.15845 A11 2.12382 -0.00000 0.00000 0.00000 0.00000 2.12382 A12 1.92676 0.00000 0.00000 0.00000 0.00000 1.92676 A13 2.21229 0.00000 0.00000 -0.00000 -0.00000 2.21229 A14 2.14413 -0.00000 0.00000 0.00000 0.00000 2.14413 A15 1.92572 0.00000 0.00000 0.00000 0.00000 1.92572 A16 1.88882 -0.00000 0.00000 -0.00000 -0.00000 1.88882 A17 1.90501 -0.00000 0.00000 0.00000 0.00000 1.90501 A18 1.96050 0.00000 0.00000 -0.00000 -0.00000 1.96050 A19 1.87661 -0.00000 0.00000 0.00000 0.00000 1.87661 A20 1.90664 0.00000 0.00000 -0.00000 -0.00000 1.90664 A21 1.97503 -0.00000 0.00000 -0.00000 -0.00000 1.97503 A22 2.00789 -0.00000 0.00000 0.00000 0.00000 2.00789 A23 2.00664 0.00000 0.00000 0.00000 0.00000 2.00664 A24 2.11579 0.00000 0.00000 0.00000 0.00000 2.11579 A25 2.11004 0.00000 0.00000 -0.00000 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0.00000 -0.00000 -0.00000 2.19272 A45 2.02819 0.00000 0.00000 0.00000 0.00000 2.02819 A46 2.13288 -0.00000 0.00000 -0.00000 -0.00000 2.13287 A47 1.92906 0.00000 0.00000 0.00000 0.00000 1.92906 A48 1.94456 0.00000 0.00000 0.00000 0.00000 1.94456 A49 1.99223 -0.00000 0.00000 0.00000 0.00000 1.99223 A50 2.19576 -0.00000 0.00000 -0.00000 -0.00000 2.19576 A51 2.09509 0.00000 0.00000 0.00000 0.00000 2.09509 A52 1.93201 -0.00000 0.00000 0.00000 0.00000 1.93201 A53 2.10273 0.00000 0.00000 -0.00000 -0.00000 2.10273 A54 2.24839 0.00000 0.00000 0.00000 0.00000 2.24839 A55 1.99678 0.00000 0.00000 -0.00000 -0.00000 1.99678 A56 2.07776 0.00000 0.00000 -0.00000 -0.00000 2.07776 A57 2.20861 -0.00000 0.00000 0.00000 0.00000 2.20861 A58 2.11876 -0.00000 0.00000 0.00000 0.00000 2.11876 A59 2.08765 0.00000 0.00000 0.00000 0.00000 2.08765 A60 2.07678 -0.00000 0.00000 -0.00000 -0.00000 2.07678 A61 2.10771 -0.00000 0.00000 0.00000 0.00000 2.10771 A62 2.10200 -0.00000 0.00000 -0.00000 -0.00000 2.10200 A63 2.07341 0.00000 0.00000 0.00000 0.00000 2.07341 A64 2.08894 -0.00000 0.00000 0.00000 0.00000 2.08894 A65 2.09960 -0.00000 0.00000 0.00000 0.00000 2.09960 A66 2.09463 0.00000 0.00000 -0.00000 -0.00000 2.09463 A67 2.09625 0.00000 0.00000 -0.00000 -0.00000 2.09625 A68 2.09265 0.00000 0.00000 0.00000 0.00000 2.09265 A69 2.09428 -0.00000 0.00000 0.00000 0.00000 2.09428 A70 2.08913 0.00000 0.00000 0.00000 0.00000 2.08913 A71 2.09442 0.00000 0.00000 -0.00000 -0.00000 2.09442 A72 2.09963 -0.00000 0.00000 -0.00000 -0.00000 2.09963 A73 2.10754 -0.00000 0.00000 -0.00000 -0.00000 2.10754 A74 2.07912 0.00000 0.00000 -0.00000 -0.00000 2.07912 A75 2.09653 0.00000 0.00000 0.00000 0.00000 2.09653 A76 3.14130 0.00000 0.00000 0.00000 0.00000 3.14130 A77 3.14161 -0.00000 0.00000 -0.00000 -0.00000 3.14161 D1 0.00755 -0.00000 0.00000 -0.00000 -0.00000 0.00755 D2 3.13403 -0.00000 0.00000 -0.00000 -0.00000 3.13403 D3 -0.00857 0.00000 0.00000 0.00000 0.00000 -0.00857 D4 3.12222 -0.00000 0.00000 -0.00000 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0.00000 0.00001 0.00001 2.44869 D42 -0.10131 -0.00000 0.00000 0.00001 0.00001 -0.10130 D43 0.07858 0.00000 0.00000 -0.00001 -0.00001 0.07857 D44 2.67211 0.00000 0.00000 -0.00000 -0.00000 2.67211 D45 -2.39380 0.00000 0.00000 -0.00000 -0.00000 -2.39380 D46 0.19973 0.00000 0.00000 0.00000 0.00000 0.19973 D47 -2.89632 -0.00000 0.00000 -0.00002 -0.00002 -2.89634 D48 0.26216 -0.00000 0.00000 -0.00002 -0.00002 0.26215 D49 -0.27479 -0.00000 0.00000 -0.00002 -0.00002 -0.27480 D50 2.88370 0.00000 0.00000 -0.00001 -0.00001 2.88369 D51 2.28132 -0.00000 0.00000 -0.00002 -0.00002 2.28129 D52 -0.84339 -0.00000 0.00000 -0.00002 -0.00002 -0.84341 D53 0.05888 0.00000 0.00000 0.00003 0.00003 0.05891 D54 3.08811 0.00000 0.00000 0.00002 0.00002 3.08813 D55 -2.51434 0.00000 0.00000 0.00003 0.00003 -2.51431 D56 0.51489 0.00000 0.00000 0.00002 0.00002 0.51491 D57 1.21944 0.00000 0.00000 0.00004 0.00004 1.21947 D58 -2.03452 0.00000 0.00000 0.00003 0.00003 -2.03449 D59 -0.22433 0.00000 0.00000 0.00001 0.00001 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0.00000 0.00000 0.00002 0.00002 -1.89424 D79 -2.68464 0.00000 0.00000 0.00002 0.00002 -2.68462 D80 0.44103 0.00000 0.00000 0.00002 0.00002 0.44105 D81 0.00825 -0.00000 0.00000 -0.00000 -0.00000 0.00825 D82 3.13969 -0.00000 0.00000 -0.00000 -0.00000 3.13969 D83 -3.12139 0.00000 0.00000 0.00000 0.00000 -3.12139 D84 0.01005 -0.00000 0.00000 0.00000 0.00000 0.01005 D85 -2.95309 0.00000 0.00000 0.00000 0.00000 -2.95309 D86 0.18896 0.00000 0.00000 0.00000 0.00000 0.18897 D87 0.19908 0.00000 0.00000 0.00000 0.00000 0.19908 D88 -2.94205 0.00000 0.00000 0.00000 0.00000 -2.94205 D89 -3.13228 0.00000 0.00000 0.00000 0.00000 -3.13228 D90 0.02182 0.00000 0.00000 0.00000 0.00000 0.02182 D91 0.00885 0.00000 0.00000 0.00000 0.00000 0.00885 D92 -3.12023 0.00000 0.00000 0.00000 0.00000 -3.12023 D93 3.13425 -0.00000 0.00000 -0.00000 -0.00000 3.13425 D94 -0.00632 -0.00000 0.00000 -0.00000 -0.00000 -0.00632 D95 -0.00689 -0.00000 0.00000 -0.00000 -0.00000 -0.00689 D96 3.13573 0.00000 0.00000 -0.00000 -0.00000 3.13573 D97 -0.00478 0.00000 0.00000 0.00000 0.00000 -0.00478 D98 -3.14010 -0.00000 0.00000 -0.00000 -0.00000 -3.14010 D99 3.12451 0.00000 0.00000 0.00000 0.00000 3.12451 D100 -0.01082 0.00000 0.00000 -0.00000 -0.00000 -0.01082 D101 -0.00135 -0.00000 0.00000 -0.00000 -0.00000 -0.00135 D102 -3.13954 -0.00000 0.00000 -0.00000 -0.00000 -3.13954 D103 3.13399 -0.00000 0.00000 -0.00000 -0.00000 3.13399 D104 -0.00420 -0.00000 0.00000 -0.00000 -0.00000 -0.00420 D105 0.00328 0.00000 0.00000 0.00000 0.00000 0.00328 D106 -3.14003 -0.00000 0.00000 -0.00000 -0.00000 -3.14003 D107 3.14146 0.00000 0.00000 0.00000 0.00000 3.14146 D108 -0.00185 0.00000 0.00000 0.00000 0.00000 -0.00185 D109 0.00090 0.00000 0.00000 0.00000 0.00000 0.00090 D110 3.14146 -0.00000 0.00000 -0.00000 -0.00000 3.14146 D111 -3.13897 0.00000 0.00000 0.00000 0.00000 -3.13897 D112 0.00159 -0.00000 0.00000 0.00000 0.00000 0.00159 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000220 0.000006 NO RMS Displacement 0.000036 0.000004 NO Predicted change in Energy=-3.493341D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.698695 5.255586 7.297051 2 9 0 -1.098360 8.020914 3.889339 3 9 0 3.916400 9.708259 4.006307 4 8 0 3.114782 5.639105 4.848430 5 1 0 3.293394 5.419494 3.912380 6 7 0 5.245579 7.458526 0.932333 7 7 0 4.379115 6.034026 2.446581 8 7 0 4.970312 7.082077 3.068835 9 7 0 2.057562 7.509873 8.469818 10 7 0 -0.507792 9.397726 15.390430 11 6 0 4.568092 6.309428 1.168420 12 6 0 5.475860 7.918168 2.150782 13 6 0 4.955347 7.170342 4.518968 14 6 0 3.553394 6.928319 5.047685 15 6 0 2.441494 8.032678 4.942347 16 6 0 1.081359 7.560705 4.600135 17 6 0 0.136001 8.437709 4.212899 18 6 0 0.376396 9.857425 4.376462 19 6 0 1.664978 10.258641 4.339149 20 6 0 2.680476 9.398544 4.454195 21 6 0 3.101108 7.551012 6.299584 22 6 0 2.320494 6.882243 7.360419 23 6 0 1.044267 5.475790 8.866507 24 6 0 1.333898 6.725473 9.339877 25 6 0 0.939469 7.282815 10.648337 26 6 0 0.403418 6.470791 11.655545 27 6 0 0.027344 7.009771 12.875249 28 6 0 0.189707 8.380502 13.107011 29 6 0 0.730806 9.201261 12.111616 30 6 0 1.101338 8.651358 10.894461 31 6 0 -0.196038 8.943307 14.369926 32 1 0 4.204351 5.657472 0.387725 33 1 0 5.989728 8.831430 2.410300 34 1 0 0.851252 6.506425 4.679777 35 1 0 -0.454201 10.488486 4.687281 36 1 0 3.741257 8.326360 6.707726 37 1 0 0.481696 4.685444 9.341306 38 1 0 0.286219 5.404473 11.497249 39 1 0 -0.385499 6.374026 13.650083 40 1 0 0.857153 10.262477 12.293473 41 1 0 1.520915 9.280582 10.118793 42 1 0 5.341397 8.145021 4.803974 43 1 0 5.601836 6.391936 4.932234 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.204138 0.000000 3 F 5.964354 5.292318 0.000000 4 O 2.854494 4.933906 4.231994 0.000000 5 H 3.745121 5.104451 4.334798 0.977917 0.000000 6 N 7.612028 7.021803 4.034518 4.815226 4.104797 7 N 5.596221 6.002667 4.018314 2.742878 1.924840 8 N 5.649545 6.195435 2.981010 2.948240 2.507550 9 N 2.566316 5.585856 5.311413 4.210930 5.164030 10 N 9.355677 11.598253 12.217535 11.763674 12.728747 11 C 6.848660 6.514696 4.475529 4.012969 3.153753 12 C 6.916676 6.800993 3.013191 4.248073 3.756296 13 C 4.689331 6.145508 2.789849 2.416798 2.489078 14 C 3.361189 4.916741 2.990704 1.376283 1.906062 15 C 3.715996 3.693173 2.420556 2.488237 2.935182 16 C 3.601115 2.338417 3.605840 2.808737 3.154504 17 C 4.698927 1.342407 3.993544 4.136329 4.378249 18 C 5.608497 2.405195 3.562428 5.051310 5.330992 19 C 5.812132 3.584102 2.341496 4.868409 5.123594 20 C 5.119553 4.061591 1.350569 3.804921 4.062275 21 C 2.868917 4.864731 3.252312 2.400296 3.206102 22 C 1.742603 5.003352 4.667264 2.913138 3.869774 23 C 1.714631 5.986711 7.055813 4.523124 5.441059 24 C 2.542987 6.107569 6.634252 4.952255 5.916327 25 C 3.989636 7.097999 7.672122 6.408797 7.374690 26 C 4.706478 8.060531 9.018485 7.374280 8.331494 27 C 6.081683 9.112419 10.053095 8.708663 9.671043 28 C 6.767405 9.314176 9.923406 9.180167 10.146018 29 C 6.299619 8.505580 8.723594 8.433633 9.385952 30 C 4.982917 7.369387 7.515869 7.048554 7.999970 31 C 8.198467 10.559721 11.175952 10.608401 11.573836 32 H 7.360612 6.779816 5.439295 4.591883 3.648241 33 H 7.421588 7.285978 2.759485 4.939709 4.600845 34 H 3.022066 2.592191 4.483351 2.429868 2.781074 35 H 6.231301 2.672183 4.491618 6.023297 6.351348 36 H 3.734839 5.608787 3.039405 3.327280 4.057637 37 H 2.446451 6.583758 8.092470 5.294199 6.157735 38 H 4.433838 8.163524 9.370966 7.229289 8.159263 39 H 6.779070 9.924340 11.073656 9.500588 10.453146 40 H 7.123299 8.915049 8.851174 9.049924 9.981608 41 H 4.918783 6.874115 6.579038 6.601324 7.521253 42 H 5.275751 6.505568 2.260664 3.352522 3.523884 43 H 4.702995 6.973795 3.833541 2.599849 2.704562 6 7 8 9 10 6 N 0.000000 7 N 2.252311 0.000000 8 N 2.186807 1.354668 0.000000 9 N 8.184117 6.621716 6.151239 0.000000 10 N 15.681146 14.238665 13.681870 7.618393 0.000000 11 C 1.354677 1.321081 2.090537 7.813722 15.413234 12 C 1.322467 2.200077 1.340690 7.195949 14.604160 13 C 3.609880 2.432704 1.452894 4.911380 12.369148 14 C 4.481153 2.871815 2.438677 3.779777 11.382600 15 C 4.926738 3.738694 3.287644 3.586612 10.941851 16 C 5.550130 4.224186 4.206890 3.991241 11.060312 17 C 6.150503 5.186674 5.149483 4.761789 11.237140 18 C 6.428505 5.862131 5.524175 5.009280 11.058960 19 C 5.680470 5.366165 4.757046 4.977176 11.295704 20 C 4.769375 4.270348 3.539575 4.481108 11.391501 21 C 5.780544 4.333611 3.761857 2.408443 9.953793 22 C 7.085797 5.394739 5.047689 1.301467 8.877383 23 C 9.194204 7.255915 7.183801 2.306864 7.768658 24 C 9.301903 7.567627 7.257867 1.376944 6.866000 25 C 10.628932 8.981060 8.587016 2.459193 5.390256 26 C 11.807176 10.040017 9.744833 3.736942 4.831834 27 C 13.040881 11.342271 10.981981 4.876444 3.509251 28 C 13.214940 11.691957 11.193974 5.074488 2.595237 29 C 12.181817 10.805297 10.209615 4.228920 3.510462 30 C 10.855486 9.431910 8.869726 2.845390 4.833229 31 C 14.573424 13.098172 12.564634 6.476475 1.159791 32 H 2.150476 2.100291 3.131220 8.565064 16.164002 33 H 2.150119 3.228136 2.129111 7.343446 14.526605 34 H 5.853199 4.201921 4.460175 4.102013 11.176973 35 H 7.467783 6.944343 6.606688 5.430348 10.758719 36 H 6.030861 4.880474 4.037369 2.570301 9.725821 37 H 10.054619 8.034038 8.076844 3.349663 7.731533 38 H 11.850394 9.953026 9.787403 4.090930 5.633239 39 H 13.950855 12.179311 11.880609 5.838993 3.490920 40 H 12.497837 11.280307 10.589003 4.861908 3.493138 41 H 10.078892 8.807512 8.150685 2.478410 5.649738 42 H 3.933200 3.307505 2.068397 4.962398 12.159578 43 H 4.154966 2.793138 2.085036 5.130902 12.479431 11 12 13 14 15 11 C 0.000000 12 C 2.092157 0.000000 13 C 3.480993 2.537417 0.000000 14 C 4.057258 3.614931 1.517758 0.000000 15 C 4.662031 4.124721 2.691157 1.570677 0.000000 16 C 5.049721 5.043685 3.894452 2.590594 1.479809 17 C 5.782894 5.747725 4.992594 3.828016 2.451824 18 C 6.360042 5.892275 5.311075 4.373045 2.813283 19 C 5.837625 4.978914 4.516243 3.893480 2.433462 20 C 4.888973 3.912978 3.184983 2.686304 1.470032 21 C 5.479272 4.794456 2.598790 1.469544 1.584041 22 C 6.612161 6.178171 3.885782 2.621241 2.680526 23 C 8.507223 8.408638 6.088444 4.794681 4.887633 24 C 8.798057 8.382211 6.045987 4.836343 4.719515 25 C 10.197216 9.653546 7.328648 6.190765 5.947832 26 C 11.284961 10.870377 8.493536 7.334541 7.187508 27 C 12.576117 12.063403 9.702495 8.585477 8.354962 28 C 12.883693 12.173583 9.895973 8.853019 8.476631 29 C 11.951611 11.107659 8.922986 7.939294 7.462605 30 C 10.587677 9.804384 7.595637 6.570101 6.132410 31 C 14.279847 13.510323 11.257067 10.248053 9.831840 32 H 1.080203 3.136216 4.463176 4.873810 5.430823 33 H 3.150208 1.079563 2.876741 4.063663 4.431617 34 H 5.116966 5.456724 4.160558 2.759516 2.219744 35 H 7.420939 6.943053 6.348356 5.372663 3.805405 36 H 5.952780 4.892976 2.757001 2.178428 2.211831 37 H 9.280734 9.332513 7.031586 5.735938 5.864778 38 H 11.217758 10.982144 8.579945 7.388736 7.383727 39 H 13.428856 12.998994 10.608300 9.477519 9.304176 40 H 12.375964 11.388698 9.316621 8.419488 7.843546 41 H 9.910713 8.999276 6.899744 5.948130 5.403733 42 H 4.145438 2.666266 1.086399 2.176399 2.905375 43 H 3.904066 3.175174 1.093001 2.120648 3.560884 16 17 18 19 20 16 C 0.000000 17 C 1.346399 0.000000 18 C 2.412866 1.449184 0.000000 19 C 2.772649 2.381071 1.350116 0.000000 20 C 2.440518 2.730527 2.350617 1.335753 0.000000 21 C 2.639622 3.732605 4.054872 3.638272 2.644951 22 C 3.100796 4.135017 4.640606 4.577973 3.861023 23 C 4.748703 5.590527 6.309143 6.614977 6.126474 24 C 4.819392 5.536480 5.946547 6.131898 5.729613 25 C 6.056244 6.587428 6.803094 7.013399 6.773094 26 C 7.171214 7.702808 8.028391 8.334806 8.100380 27 C 8.360142 8.779927 8.969969 9.279117 9.146556 28 C 8.592673 8.894458 8.856559 9.087312 9.061542 29 C 7.696535 7.957797 7.771021 7.899492 7.904190 30 C 6.388150 6.754317 6.668167 6.772973 6.673004 31 C 9.949480 10.175023 10.051499 10.286398 10.334568 32 H 5.578510 6.238040 6.942828 6.575174 5.731840 33 H 5.522881 6.137629 6.035557 4.945790 3.930684 34 H 1.082034 2.111733 3.398042 3.854517 3.429475 35 H 3.307180 2.186107 1.088457 2.159848 3.326936 36 H 3.478969 4.385707 4.370496 3.695240 2.711685 37 H 5.577222 6.363926 7.170086 7.581705 7.136651 38 H 7.269922 7.892075 8.398960 8.757987 8.443322 39 H 9.244535 9.674255 9.935522 10.295057 10.154421 40 H 8.157039 8.315379 7.941931 7.995241 8.094762 41 H 5.797134 6.124378 5.883625 5.863586 5.783266 42 H 4.304753 5.247016 5.269376 4.266087 2.962122 43 H 4.680922 5.880305 6.294737 5.549955 4.219308 21 22 23 24 25 21 C 0.000000 22 C 1.477153 0.000000 23 C 3.889246 2.423874 0.000000 24 C 3.612191 2.217250 1.367359 0.000000 25 C 4.863770 3.588605 2.539929 1.475897 0.000000 26 C 6.093498 4.721501 3.029760 2.508580 1.400429 27 C 7.278759 5.973955 4.411036 3.779783 2.421913 28 C 7.450192 6.309385 5.210517 4.270783 2.795020 29 C 6.490097 5.520763 4.950568 3.765075 2.421810 30 C 5.130569 4.135887 3.768300 2.485931 1.399889 31 C 8.828368 7.727490 6.621907 5.706215 4.230465 32 H 6.304976 7.325807 9.050353 9.461561 10.889506 33 H 5.011001 6.462684 8.797756 8.609927 9.786142 34 H 2.962565 3.079896 4.316037 4.690145 6.019491 35 H 4.885539 5.277271 6.696154 6.245336 6.910343 36 H 1.085143 2.128391 4.478821 3.909787 4.946455 37 H 4.932024 3.482960 1.080076 2.210874 2.943505 38 H 6.288637 4.841016 2.738709 2.738052 2.162304 39 H 8.220192 6.865898 5.072835 4.653786 3.404691 40 H 6.950833 6.156490 5.889948 4.632647 3.404650 41 H 4.480488 3.741655 4.033839 2.677736 2.146991 42 H 2.758367 4.154019 6.488011 6.216878 7.367288 43 H 3.076808 4.111410 6.090096 6.144416 7.430017 26 27 28 29 30 26 C 0.000000 27 C 1.385499 0.000000 28 C 2.408199 1.399635 0.000000 29 C 2.787589 2.424999 1.399015 0.000000 30 C 2.412719 2.787793 2.408279 1.386057 0.000000 31 C 3.720289 2.454083 1.435446 2.454699 3.721193 32 H 11.919410 13.236855 13.612952 12.730812 11.357092 33 H 11.056854 12.181281 12.176337 11.041221 9.793354 34 H 6.990219 8.252148 8.658411 7.906256 6.579178 35 H 8.089134 8.909330 8.703452 7.627709 6.657615 36 H 6.250217 7.318804 7.318967 6.247423 4.960196 37 H 2.923917 4.254137 5.283866 5.303704 4.304035 38 H 1.084356 2.131403 3.384877 3.871783 3.401476 39 H 2.147077 1.083965 2.156788 3.406798 3.871741 40 H 3.871655 3.406926 2.156191 1.084074 2.147689 41 H 3.391951 3.871096 3.392890 2.145206 1.083341 42 H 8.609918 9.730026 9.774240 8.704873 7.438313 43 H 8.498981 9.723587 10.003624 9.119362 7.804333 31 32 33 34 35 31 C 0.000000 32 H 15.022053 0.000000 33 H 13.465099 4.165620 0.000000 34 H 10.046602 5.512323 6.079483 0.000000 35 H 9.808560 7.970382 7.032403 4.190594 0.000000 36 H 8.636679 6.876033 4.876330 3.972011 5.134087 37 H 6.623877 9.745235 9.775809 5.018206 7.497409 38 H 4.583469 11.782924 11.262624 6.929033 8.530597 39 H 2.674934 14.052413 13.153520 9.056130 9.862319 40 H 2.676019 13.196842 11.228016 8.489779 7.721716 41 H 4.597153 10.724805 8.921485 6.142255 5.904358 42 H 11.081872 5.194615 2.573163 4.781404 6.252551 43 H 11.366392 4.810921 3.530119 4.758665 7.315553 36 37 38 39 40 36 H 0.000000 37 H 5.551283 0.000000 38 H 6.588948 2.281076 0.000000 39 H 8.308914 4.708387 2.454778 0.000000 40 H 6.577779 6.321357 4.955820 4.301700 0.000000 41 H 4.180410 4.774908 4.295211 4.955047 2.476678 42 H 2.493512 7.494847 8.824135 10.685851 8.982464 43 H 3.218093 6.969064 8.504721 10.575888 9.575017 41 42 43 41 H 0.000000 42 H 6.643258 0.000000 43 H 7.204067 1.776960 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3249931 0.0642614 0.0618947 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.0093168443 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2862.9751957446 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ 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-94797.chk" B after Tr= 0.000030 -0.000021 0.000015 Rot= 1.000000 0.000000 0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36561243. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1764. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 3032 908. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1764. Iteration 1 A^-1*A deviation from orthogonality is 1.94D-15 for 2255 2164. Error on total polarization charges = 0.00838 SCF Done: E(RwB97XD) = -1754.31092692 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 0.000001532 -0.000000236 0.000000087 2 9 -0.000000170 -0.000002379 -0.000000209 3 9 -0.000001251 0.000001088 -0.000000078 4 8 0.000001399 0.000000595 -0.000000042 5 1 0.000001657 0.000000643 0.000000354 6 7 0.000000365 0.000001854 0.000000097 7 7 0.000001332 0.000001282 0.000000173 8 7 0.000000705 0.000001694 0.000000367 9 7 0.000000087 0.000000107 0.000000036 10 7 -0.000001612 -0.000001358 -0.000000071 11 6 0.000001107 0.000001286 0.000000177 12 6 -0.000000340 0.000002278 -0.000000015 13 6 0.000000617 0.000001879 -0.000000036 14 6 0.000000631 0.000000688 0.000000175 15 6 -0.000000523 0.000000204 -0.000000364 16 6 0.000000328 -0.000000888 0.000000107 17 6 -0.000000579 -0.000001744 -0.000000019 18 6 -0.000001860 -0.000001527 -0.000000221 19 6 -0.000001441 0.000000137 -0.000000268 20 6 -0.000001117 -0.000000421 0.000000242 21 6 0.000000103 0.000000660 -0.000000063 22 6 0.000000487 0.000000121 0.000000035 23 6 0.000001276 -0.000000822 0.000000065 24 6 0.000000533 -0.000000466 0.000000010 25 6 -0.000000002 -0.000000767 -0.000000034 26 6 0.000000533 -0.000001107 0.000000026 27 6 0.000000086 -0.000001364 -0.000000045 28 6 -0.000000790 -0.000000929 -0.000000055 29 6 -0.000001254 -0.000000586 -0.000000240 30 6 -0.000000910 -0.000000319 -0.000000031 31 6 -0.000001256 -0.000001350 -0.000000419 32 1 0.000001655 0.000001050 0.000000264 33 1 -0.000000672 0.000002430 0.000000163 34 1 0.000000906 -0.000000872 0.000000026 35 1 -0.000001977 -0.000001961 -0.000000353 36 1 -0.000000518 0.000001038 0.000000020 37 1 0.000001947 -0.000000984 0.000000085 38 1 0.000001316 -0.000000966 0.000000055 39 1 0.000000565 -0.000001412 -0.000000081 40 1 -0.000002057 -0.000000667 -0.000000212 41 1 -0.000001320 -0.000000290 -0.000000065 42 1 -0.000000316 0.000002023 0.000000113 43 1 0.000000796 0.000002358 0.000000244 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002430 RMS 0.000000973 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000506 RMS 0.000000101 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 76 DE= 4.55D-13 DEPred=-3.49D-11 R=-1.30D-02 Trust test=-1.30D-02 RLast= 1.62D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 0 -1 0 -1 -1 0 0 0 -1 0 -1 0 -1 -1 0 -1 ITU= 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 ITU= 0 -1 -1 -1 -1 0 -1 -1 0 -1 -1 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 1 1 1 1 1 1 1 1 -1 1 0 Eigenvalues --- 0.00184 0.00209 0.00352 0.00962 0.01151 Eigenvalues --- 0.01246 0.01541 0.01595 0.01657 0.01814 Eigenvalues --- 0.01862 0.01938 0.01975 0.02043 0.02101 Eigenvalues --- 0.02118 0.02147 0.02157 0.02163 0.02197 Eigenvalues --- 0.02212 0.02223 0.02250 0.02252 0.02392 Eigenvalues --- 0.02461 0.02519 0.02536 0.02595 0.02755 Eigenvalues --- 0.03173 0.03444 0.05007 0.05327 0.05503 Eigenvalues --- 0.05813 0.05976 0.06552 0.07000 0.07277 Eigenvalues --- 0.07879 0.08266 0.09227 0.10230 0.12192 Eigenvalues --- 0.13030 0.15054 0.15852 0.15908 0.15959 Eigenvalues --- 0.15981 0.16001 0.16008 0.16017 0.16117 Eigenvalues --- 0.16602 0.17760 0.19076 0.20448 0.20821 Eigenvalues --- 0.22017 0.22632 0.22837 0.22972 0.23832 Eigenvalues --- 0.24002 0.24260 0.24637 0.24678 0.25005 Eigenvalues --- 0.25050 0.25412 0.25504 0.26004 0.28182 Eigenvalues --- 0.29282 0.29913 0.30494 0.30944 0.32409 Eigenvalues --- 0.33242 0.34032 0.34358 0.34816 0.34988 Eigenvalues --- 0.35138 0.35179 0.35278 0.35385 0.35412 Eigenvalues --- 0.35439 0.35462 0.35627 0.35693 0.35792 Eigenvalues --- 0.35994 0.36163 0.36759 0.40427 0.41985 Eigenvalues --- 0.42215 0.42555 0.44103 0.45821 0.46540 Eigenvalues --- 0.46624 0.47800 0.48193 0.49062 0.50309 Eigenvalues --- 0.50807 0.51337 0.51818 0.52412 0.53550 Eigenvalues --- 0.54860 0.56441 0.56860 0.58212 0.61009 Eigenvalues --- 0.64528 0.68268 1.28393 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 76 75 74 73 72 71 70 69 68 67 RFO step: Lambda=-1.67071264D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.40838 0.59162 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002545 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29304 0.00000 -0.00000 0.00000 0.00000 3.29304 R2 3.24018 -0.00000 -0.00000 -0.00000 -0.00000 3.24018 R3 2.53678 -0.00000 0.00000 -0.00000 -0.00000 2.53678 R4 2.55221 0.00000 0.00000 0.00000 0.00000 2.55221 R5 1.84800 -0.00000 -0.00000 -0.00000 -0.00000 1.84800 R6 2.60080 -0.00000 -0.00000 0.00000 -0.00000 2.60080 R7 2.55997 0.00000 0.00000 -0.00000 0.00000 2.55997 R8 2.49910 0.00000 -0.00000 -0.00000 -0.00000 2.49910 R9 2.55995 -0.00000 0.00000 0.00000 0.00000 2.55995 R10 2.49648 -0.00000 -0.00000 0.00000 -0.00000 2.49648 R11 2.53354 0.00000 0.00000 0.00000 0.00000 2.53354 R12 2.74557 -0.00000 -0.00000 0.00000 -0.00000 2.74557 R13 2.45942 0.00000 0.00000 0.00000 0.00000 2.45942 R14 2.60205 0.00000 0.00000 0.00000 0.00000 2.60205 R15 2.19169 0.00000 0.00000 0.00000 0.00000 2.19169 R16 2.04129 -0.00000 -0.00000 -0.00000 -0.00000 2.04129 R17 2.04008 0.00000 -0.00000 -0.00000 -0.00000 2.04008 R18 2.86815 0.00000 0.00000 0.00000 0.00000 2.86815 R19 2.05300 -0.00000 -0.00000 0.00000 -0.00000 2.05300 R20 2.06547 -0.00000 -0.00000 -0.00000 -0.00000 2.06547 R21 2.96815 -0.00000 0.00001 -0.00000 0.00000 2.96815 R22 2.77704 -0.00000 -0.00000 0.00000 -0.00000 2.77704 R23 2.79643 -0.00000 -0.00000 0.00000 -0.00000 2.79643 R24 2.77796 -0.00000 -0.00000 -0.00000 -0.00000 2.77796 R25 2.99340 0.00000 0.00000 0.00000 0.00000 2.99340 R26 2.54432 0.00000 0.00000 -0.00000 0.00000 2.54433 R27 2.04475 -0.00000 -0.00000 -0.00000 -0.00000 2.04475 R28 2.73856 0.00000 -0.00000 0.00000 -0.00000 2.73856 R29 2.55135 0.00000 0.00000 -0.00000 0.00000 2.55135 R30 2.05688 0.00000 0.00000 -0.00000 0.00000 2.05689 R31 2.52421 0.00000 0.00000 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A3 1.79398 -0.00000 0.00000 0.00000 0.00000 1.79398 A4 1.79334 0.00000 0.00000 -0.00000 -0.00000 1.79334 A5 1.90975 0.00000 -0.00000 -0.00000 -0.00000 1.90975 A6 2.09552 -0.00000 -0.00000 -0.00000 -0.00000 2.09552 A7 2.27767 0.00000 0.00000 0.00000 0.00000 2.27767 A8 1.94989 -0.00000 -0.00000 -0.00000 -0.00000 1.94989 A9 2.00092 0.00000 -0.00000 0.00000 0.00000 2.00092 A10 2.15845 0.00000 0.00000 0.00000 0.00000 2.15845 A11 2.12382 -0.00000 -0.00000 -0.00000 -0.00000 2.12382 A12 1.92676 -0.00000 -0.00000 0.00000 -0.00000 1.92676 A13 2.21229 0.00000 0.00000 0.00000 0.00000 2.21229 A14 2.14413 -0.00000 -0.00000 -0.00000 -0.00000 2.14413 A15 1.92572 -0.00000 -0.00000 0.00000 -0.00000 1.92572 A16 1.88882 0.00000 0.00000 -0.00000 0.00000 1.88882 A17 1.90501 0.00000 -0.00000 0.00000 -0.00000 1.90501 A18 1.96050 -0.00000 0.00000 0.00000 0.00000 1.96050 A19 1.87661 0.00000 -0.00000 -0.00000 -0.00000 1.87661 A20 1.90664 -0.00000 0.00000 -0.00000 0.00000 1.90664 A21 1.97503 0.00000 0.00000 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0.02182 -0.00000 -0.00000 -0.00000 -0.00000 0.02182 D91 0.00885 -0.00000 -0.00000 0.00000 -0.00000 0.00885 D92 -3.12023 -0.00000 -0.00000 -0.00000 -0.00000 -3.12023 D93 3.13425 0.00000 0.00000 0.00000 0.00000 3.13425 D94 -0.00632 0.00000 0.00000 0.00000 0.00000 -0.00632 D95 -0.00689 0.00000 0.00000 0.00000 0.00000 -0.00689 D96 3.13573 -0.00000 0.00000 0.00000 0.00000 3.13573 D97 -0.00478 -0.00000 -0.00000 -0.00000 -0.00000 -0.00478 D98 -3.14010 -0.00000 0.00000 -0.00000 -0.00000 -3.14010 D99 3.12451 -0.00000 -0.00000 0.00000 -0.00000 3.12451 D100 -0.01082 0.00000 0.00000 0.00000 0.00000 -0.01082 D101 -0.00135 0.00000 0.00000 0.00000 0.00000 -0.00135 D102 -3.13954 0.00000 0.00000 0.00000 0.00000 -3.13954 D103 3.13399 -0.00000 0.00000 0.00000 0.00000 3.13399 D104 -0.00420 0.00000 0.00000 0.00000 0.00000 -0.00420 D105 0.00328 0.00000 -0.00000 0.00000 -0.00000 0.00328 D106 -3.14003 0.00000 0.00000 0.00000 0.00000 -3.14003 D107 3.14146 -0.00000 -0.00000 0.00000 -0.00000 3.14146 D108 -0.00185 0.00000 -0.00000 0.00000 -0.00000 -0.00185 D109 0.00090 -0.00000 -0.00000 -0.00000 -0.00000 0.00090 D110 3.14146 0.00000 0.00000 -0.00000 0.00000 3.14146 D111 -3.13897 -0.00000 -0.00000 -0.00000 -0.00000 -3.13897 D112 0.00159 0.00000 -0.00000 -0.00000 -0.00000 0.00159 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000128 0.000006 NO RMS Displacement 0.000025 0.000004 NO Predicted change in Energy=-4.884596D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.698661 5.255602 7.297040 2 9 0 -1.098352 8.020896 3.889286 3 9 0 3.916401 9.708269 4.006328 4 8 0 3.114784 5.639110 4.848437 5 1 0 3.293411 5.419490 3.912391 6 7 0 5.245567 7.458527 0.932342 7 7 0 4.379145 6.034010 2.446598 8 7 0 4.970317 7.082079 3.068847 9 7 0 2.057556 7.509877 8.469820 10 7 0 -0.507749 9.397708 15.390457 11 6 0 4.568111 6.309412 1.168436 12 6 0 5.475840 7.918181 2.150789 13 6 0 4.955347 7.170351 4.518980 14 6 0 3.553392 6.928325 5.047691 15 6 0 2.441487 8.032680 4.942340 16 6 0 1.081358 7.560701 4.600116 17 6 0 0.136003 8.437699 4.212860 18 6 0 0.376389 9.857416 4.376416 19 6 0 1.664970 10.258640 4.339122 20 6 0 2.680469 9.398547 4.454190 21 6 0 3.101094 7.551021 6.299583 22 6 0 2.320478 6.882252 7.360417 23 6 0 1.044239 5.475803 8.866499 24 6 0 1.333885 6.725479 9.339876 25 6 0 0.939467 7.282816 10.648341 26 6 0 0.403406 6.470792 11.655543 27 6 0 0.027343 7.009767 12.875253 28 6 0 0.189728 8.380493 13.107026 29 6 0 0.730837 9.201253 12.111637 30 6 0 1.101357 8.651355 10.894477 31 6 0 -0.196005 8.943293 14.369948 32 1 0 4.204385 5.657444 0.387745 33 1 0 5.989686 8.831456 2.410302 34 1 0 0.851255 6.506420 4.679761 35 1 0 -0.454217 10.488476 4.687213 36 1 0 3.741237 8.326373 6.707727 37 1 0 0.481661 4.685460 9.341293 38 1 0 0.286190 5.404477 11.497239 39 1 0 -0.385509 6.374022 13.650083 40 1 0 0.857201 10.262466 12.293504 41 1 0 1.520942 9.280579 10.118814 42 1 0 5.341392 8.145032 4.803984 43 1 0 5.601836 6.391948 4.932251 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.204125 0.000000 3 F 5.964344 5.292322 0.000000 4 O 2.854495 4.933902 4.231996 0.000000 5 H 3.745121 5.104452 4.334808 0.977917 0.000000 6 N 7.612016 7.021758 4.034527 4.815217 4.104787 7 N 5.596222 6.002669 4.018341 2.742879 1.924838 8 N 5.649546 6.195421 2.981020 2.948237 2.507545 9 N 2.566316 5.585892 5.311403 4.210929 5.164031 10 N 9.355677 11.598334 12.217526 11.763672 12.728748 11 C 6.848653 6.514676 4.475553 4.012963 3.153746 12 C 6.916669 6.800950 3.013186 4.248065 3.756287 13 C 4.689338 6.145503 2.789847 2.416798 2.489074 14 C 3.361190 4.916740 2.990703 1.376282 1.906063 15 C 3.715988 3.693172 2.420555 2.488238 2.935188 16 C 3.601103 2.338417 3.605843 2.808736 3.154509 17 C 4.698915 1.342406 3.993547 4.136327 4.378252 18 C 5.608488 2.405194 3.562429 5.051309 5.330996 19 C 5.812126 3.584104 2.341496 4.868411 5.123602 20 C 5.119544 4.061591 1.350569 3.804921 4.062282 21 C 2.868918 4.864736 3.252301 2.400295 3.206103 22 C 1.742603 5.003364 4.667254 2.913137 3.869774 23 C 1.714631 5.986722 7.055802 4.523124 5.441060 24 C 2.542986 6.107603 6.634241 4.952254 5.916328 25 C 3.989636 7.098049 7.672112 6.408796 7.374691 26 C 4.706477 8.060574 9.018475 7.374277 8.331493 27 C 6.081682 9.112473 10.053085 8.708660 9.671043 28 C 6.767405 9.314247 9.923396 9.180165 10.146019 29 C 6.299619 8.505659 8.723585 8.433632 9.385955 30 C 4.982918 7.369457 7.515859 7.048554 7.999973 31 C 8.198467 10.559797 11.175943 10.608398 11.573837 32 H 7.360603 6.779802 5.439325 4.591877 3.648236 33 H 7.421579 7.285923 2.759458 4.939700 4.600835 34 H 3.022051 2.592191 4.483355 2.429865 2.781079 35 H 6.231296 2.672180 4.491618 6.023298 6.351353 36 H 3.734842 5.608792 3.039387 3.327279 4.057637 37 H 2.446451 6.583765 8.092460 5.294199 6.157736 38 H 4.433837 8.163550 9.370956 7.229285 8.159260 39 H 6.779069 9.924389 11.073646 9.500585 10.453144 40 H 7.123300 8.915139 8.851166 9.049924 9.981612 41 H 4.918784 6.874192 6.579029 6.601325 7.521259 42 H 5.275758 6.505566 2.260656 3.352522 3.523881 43 H 4.703008 6.973791 3.833537 2.599849 2.704554 6 7 8 9 10 6 N 0.000000 7 N 2.252311 0.000000 8 N 2.186807 1.354668 0.000000 9 N 8.184108 6.621719 6.151237 0.000000 10 N 15.681140 14.238668 13.681865 7.618392 0.000000 11 C 1.354677 1.321081 2.090537 7.813720 15.413235 12 C 1.322467 2.200077 1.340690 7.195939 14.604148 13 C 3.609881 2.432702 1.452894 4.911376 12.369137 14 C 4.481145 2.871819 2.438676 3.779775 11.382598 15 C 4.926722 3.738706 3.287643 3.586621 10.941867 16 C 5.550102 4.224194 4.206883 3.991260 11.060349 17 C 6.150465 5.186681 5.149473 4.761820 11.237202 18 C 6.428469 5.862140 5.524166 5.009313 11.059029 19 C 5.680445 5.366180 4.757043 4.977197 11.295748 20 C 4.769362 4.270366 3.539577 4.481114 11.391517 21 C 5.780536 4.333616 3.761856 2.408442 9.953792 22 C 7.085787 5.394742 5.047688 1.301468 8.877383 23 C 9.194193 7.255916 7.183800 2.306865 7.768657 24 C 9.301894 7.567629 7.257865 1.376944 6.866000 25 C 10.628923 8.981063 8.587013 2.459193 5.390256 26 C 11.807167 10.040017 9.744830 3.736943 4.831834 27 C 13.040872 11.342271 10.981977 4.876444 3.509251 28 C 13.214933 11.691959 11.193970 5.074488 2.595237 29 C 12.181811 10.805302 10.209611 4.228920 3.510462 30 C 10.855480 9.431916 8.869722 2.845390 4.833229 31 C 14.573417 13.098175 12.564629 6.476474 1.159791 32 H 2.150476 2.100290 3.131220 8.565064 16.164007 33 H 2.150119 3.228136 2.129111 7.343431 14.526587 34 H 5.853173 4.201928 4.460169 4.102029 11.177005 35 H 7.467743 6.944351 6.606680 5.430393 10.758813 36 H 6.030856 4.880478 4.037370 2.570296 9.725813 37 H 10.054609 8.034039 8.076844 3.349663 7.731532 38 H 11.850383 9.953024 9.787400 4.090930 5.633239 39 H 13.950845 12.179310 11.880605 5.838994 3.490920 40 H 12.497833 11.280313 10.588998 4.861908 3.493138 41 H 10.078887 8.807520 8.150682 2.478410 5.649737 42 H 3.933202 3.307506 2.068397 4.962395 12.159566 43 H 4.154972 2.793128 2.085036 5.130895 12.479410 11 12 13 14 15 11 C 0.000000 12 C 2.092157 0.000000 13 C 3.480992 2.537418 0.000000 14 C 4.057256 3.614922 1.517758 0.000000 15 C 4.662031 4.124701 2.691159 1.570679 0.000000 16 C 5.049713 5.043656 3.894451 2.590593 1.479808 17 C 5.782881 5.747686 4.992591 3.828016 2.451824 18 C 6.360032 5.892237 5.311074 4.373047 2.813283 19 C 5.837626 4.978883 4.516244 3.893483 2.433464 20 C 4.888980 3.912958 3.184985 2.686305 1.470031 21 C 5.479270 4.794447 2.598791 1.469544 1.584041 22 C 6.612158 6.178162 3.885782 2.621241 2.680527 23 C 8.507218 8.408630 6.088447 4.794681 4.887633 24 C 8.798054 8.382201 6.045985 4.836342 4.719521 25 C 10.197214 9.653537 7.328644 6.190764 5.947842 26 C 11.284956 10.870367 8.493533 7.334539 7.187515 27 C 12.576113 12.063393 9.702490 8.585475 8.354972 28 C 12.883693 12.173572 9.895965 8.853017 8.476644 29 C 11.951614 11.107648 8.922976 7.939293 7.462622 30 C 10.587679 9.804373 7.595629 6.570100 6.132426 31 C 14.279848 13.510312 11.257057 10.248051 9.831855 32 H 1.080203 3.136216 4.463174 4.873810 5.430827 33 H 3.150208 1.079563 2.876743 4.063651 4.431588 34 H 5.116956 5.456698 4.160556 2.759515 2.219743 35 H 7.420926 6.943014 6.348358 5.372667 3.805407 36 H 5.952780 4.892970 2.757003 2.178427 2.211831 37 H 9.280727 9.332505 7.031590 5.735939 5.864776 38 H 11.217751 10.982136 8.579944 7.388734 7.383730 39 H 13.428851 12.998984 10.608295 9.477518 9.304184 40 H 12.375970 11.388686 9.316609 8.419486 7.843566 41 H 9.910718 8.999265 6.899735 5.948129 5.403752 42 H 4.145440 2.666268 1.086398 2.176399 2.905377 43 H 3.904063 3.175184 1.093001 2.120648 3.560886 16 17 18 19 20 16 C 0.000000 17 C 1.346399 0.000000 18 C 2.412866 1.449183 0.000000 19 C 2.772652 2.381074 1.350117 0.000000 20 C 2.440518 2.730527 2.350616 1.335754 0.000000 21 C 2.639624 3.732610 4.054880 3.638277 2.644949 22 C 3.100802 4.135028 4.640619 4.577981 3.861021 23 C 4.748705 5.590534 6.309152 6.614982 6.126470 24 C 4.819407 5.536507 5.946575 6.131915 5.729616 25 C 6.056268 6.587468 6.803137 7.013425 6.773102 26 C 7.171232 7.702841 8.028427 8.334828 8.100386 27 C 8.360165 8.779968 8.970015 9.279145 9.146564 28 C 8.592705 8.894512 8.856619 9.087350 9.061556 29 C 7.696573 7.957859 7.771090 7.899536 7.904207 30 C 6.388185 6.754374 6.668229 6.773013 6.673019 31 C 9.949514 10.175082 10.051564 10.286440 10.334583 32 H 5.578508 6.238033 6.942825 6.575182 5.731853 33 H 5.522842 6.137578 6.035503 4.945742 3.930647 34 H 1.082034 2.111733 3.398041 3.854520 3.429475 35 H 3.307181 2.186105 1.088457 2.159849 3.326936 36 H 3.478970 4.385712 4.370504 3.695244 2.711681 37 H 5.577222 6.363930 7.170092 7.581707 7.136646 38 H 7.269931 7.892095 8.398983 8.758001 8.443323 39 H 9.244555 9.674291 9.935563 10.295082 10.154428 40 H 8.157083 8.315450 7.942010 7.995292 8.094783 41 H 5.797175 6.124442 5.883696 5.863632 5.783284 42 H 4.304752 5.247014 5.269377 4.266089 2.962122 43 H 4.680920 5.880302 6.294737 5.549957 4.219308 21 22 23 24 25 21 C 0.000000 22 C 1.477153 0.000000 23 C 3.889247 2.423875 0.000000 24 C 3.612191 2.217250 1.367359 0.000000 25 C 4.863770 3.588606 2.539929 1.475897 0.000000 26 C 6.093499 4.721501 3.029759 2.508580 1.400429 27 C 7.278759 5.973955 4.411035 3.779783 2.421912 28 C 7.450192 6.309385 5.210517 4.270783 2.795020 29 C 6.490097 5.520763 4.950568 3.765075 2.421810 30 C 5.130568 4.135887 3.768301 2.485931 1.399889 31 C 8.828367 7.727490 6.621906 5.706215 4.230465 32 H 6.304975 7.325804 9.050347 9.461559 10.889507 33 H 5.010987 6.462672 8.797746 8.609914 9.786127 34 H 2.962565 3.079900 4.316039 4.690159 6.019512 35 H 4.885552 5.277291 6.696170 6.245376 6.910402 36 H 1.085143 2.128391 4.478822 3.909784 4.946450 37 H 4.932025 3.482960 1.080076 2.210874 2.943504 38 H 6.288637 4.841017 2.738708 2.738052 2.162304 39 H 8.220193 6.865898 5.072835 4.653786 3.404691 40 H 6.950833 6.156490 5.889948 4.632647 3.404650 41 H 4.480488 3.741655 4.033839 2.677736 2.146991 42 H 2.758369 4.154020 6.488015 6.216877 7.367284 43 H 3.076809 4.111411 6.090100 6.144412 7.430008 26 27 28 29 30 26 C 0.000000 27 C 1.385499 0.000000 28 C 2.408199 1.399635 0.000000 29 C 2.787589 2.425000 1.399015 0.000000 30 C 2.412719 2.787793 2.408279 1.386057 0.000000 31 C 3.720289 2.454083 1.435446 2.454699 3.721193 32 H 11.919406 13.236854 13.612956 12.730820 11.357099 33 H 11.056842 12.181268 12.176321 11.041203 9.793336 34 H 6.990234 8.252168 8.658439 7.906289 6.579209 35 H 8.089186 8.909394 8.703534 7.627803 6.657698 36 H 6.250215 7.318800 7.318960 6.247414 4.960187 37 H 2.923916 4.254136 5.283866 5.303704 4.304036 38 H 1.084356 2.131403 3.384877 3.871783 3.401476 39 H 2.147077 1.083965 2.156788 3.406799 3.871741 40 H 3.871655 3.406926 2.156191 1.084074 2.147689 41 H 3.391951 3.871096 3.392890 2.145205 1.083341 42 H 8.609916 9.730022 9.774231 8.704862 7.438304 43 H 8.498973 9.723577 10.003608 9.119343 7.804317 31 32 33 34 35 31 C 0.000000 32 H 15.022058 0.000000 33 H 13.465081 4.165620 0.000000 34 H 10.046632 5.512318 6.079450 0.000000 35 H 9.808650 7.970375 7.032348 4.190594 0.000000 36 H 8.636672 6.876035 4.876320 3.972011 5.134102 37 H 6.623876 9.745227 9.775800 5.018205 7.497421 38 H 4.583469 11.782915 11.262614 6.929039 8.530633 39 H 2.674934 14.052409 13.153508 9.056146 9.862377 40 H 2.676019 13.196854 11.227995 8.489817 7.721823 41 H 4.597153 10.724815 8.921465 6.142290 5.904452 42 H 11.081861 5.194617 2.573165 4.781403 6.252556 43 H 11.366373 4.810915 3.530135 4.758663 7.315556 36 37 38 39 40 36 H 0.000000 37 H 5.551284 0.000000 38 H 6.588949 2.281073 0.000000 39 H 8.308912 4.708385 2.454778 0.000000 40 H 6.577768 6.321358 4.955820 4.301701 0.000000 41 H 4.180398 4.774909 4.295211 4.955047 2.476678 42 H 2.493515 7.494851 8.824136 10.685847 8.982450 43 H 3.218096 6.969070 8.504719 10.575878 9.574994 41 42 43 41 H 0.000000 42 H 6.643246 0.000000 43 H 7.204048 1.776959 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3249924 0.0642613 0.0618947 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.0088834209 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2862.9747623333 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ 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-94797.chk" B after Tr= -0.000019 0.000011 -0.000008 Rot= 1.000000 -0.000000 -0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36561243. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 753. Iteration 1 A*A^-1 deviation from orthogonality is 2.57D-15 for 2357 1847. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 753. Iteration 1 A^-1*A deviation from orthogonality is 2.16D-15 for 2506 1732. Error on total polarization charges = 0.00838 SCF Done: E(RwB97XD) = -1754.31092692 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 0.000001670 -0.000000301 0.000000142 2 9 -0.000000167 -0.000002422 -0.000000130 3 9 -0.000001390 0.000001040 -0.000000091 4 8 0.000001455 0.000000574 0.000000114 5 1 0.000001619 0.000000627 0.000000177 6 7 0.000000488 0.000001859 0.000000066 7 7 0.000001150 0.000001515 0.000000214 8 7 0.000000573 0.000001752 0.000000031 9 7 -0.000000072 0.000000047 -0.000000044 10 7 -0.000001614 -0.000001451 -0.000000364 11 6 0.000001019 0.000001252 0.000000215 12 6 0.000000004 0.000001972 0.000000328 13 6 0.000000358 0.000001821 0.000000110 14 6 0.000000530 0.000000899 0.000000087 15 6 -0.000000098 0.000000089 0.000000025 16 6 0.000000129 -0.000000876 -0.000000075 17 6 -0.000000552 -0.000001622 -0.000000168 18 6 -0.000001449 -0.000001260 -0.000000180 19 6 -0.000001717 -0.000000600 -0.000000141 20 6 -0.000001193 0.000000285 -0.000000107 21 6 0.000000056 0.000000615 0.000000028 22 6 0.000000488 0.000000130 0.000000004 23 6 0.000001426 -0.000000680 0.000000084 24 6 0.000000450 -0.000000472 0.000000066 25 6 0.000000064 -0.000000637 -0.000000024 26 6 0.000000632 -0.000000959 -0.000000064 27 6 0.000000146 -0.000001407 -0.000000108 28 6 -0.000000776 -0.000001149 -0.000000328 29 6 -0.000001282 -0.000000571 -0.000000351 30 6 -0.000000916 -0.000000597 -0.000000146 31 6 -0.000001402 -0.000001010 0.000000374 32 1 0.000001589 0.000001077 0.000000155 33 1 -0.000000633 0.000002382 0.000000085 34 1 0.000000845 -0.000001050 -0.000000007 35 1 -0.000001930 -0.000001963 -0.000000204 36 1 -0.000000506 0.000001071 0.000000032 37 1 0.000001937 -0.000001041 0.000000092 38 1 0.000001356 -0.000001053 0.000000062 39 1 0.000000560 -0.000001413 0.000000006 40 1 -0.000002131 -0.000000575 -0.000000176 41 1 -0.000001337 -0.000000269 -0.000000106 42 1 -0.000000305 0.000002074 0.000000103 43 1 0.000000924 0.000002300 0.000000216 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002422 RMS 0.000000966 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 0.000000089 Search for a local minimum. Step number 77 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 77 DE= -4.09D-11 DEPred=-4.88D-11 R= 8.38D-01 Trust test= 8.38D-01 RLast= 9.25D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 0 -1 0 -1 -1 0 0 0 -1 0 -1 0 -1 -1 0 ITU= -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 ITU= -1 0 -1 -1 -1 -1 0 -1 -1 0 -1 -1 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 1 1 1 1 1 1 1 1 -1 1 0 Eigenvalues --- 0.00178 0.00253 0.00401 0.00958 0.01150 Eigenvalues --- 0.01210 0.01539 0.01586 0.01671 0.01815 Eigenvalues --- 0.01861 0.01951 0.01972 0.02054 0.02101 Eigenvalues --- 0.02111 0.02141 0.02156 0.02163 0.02197 Eigenvalues --- 0.02212 0.02223 0.02246 0.02257 0.02380 Eigenvalues --- 0.02459 0.02524 0.02566 0.02591 0.02865 Eigenvalues --- 0.03108 0.03452 0.04965 0.05359 0.05474 Eigenvalues --- 0.05798 0.05900 0.06500 0.06777 0.07288 Eigenvalues --- 0.07870 0.08255 0.09241 0.10113 0.12094 Eigenvalues --- 0.13182 0.15127 0.15851 0.15905 0.15959 Eigenvalues --- 0.15982 0.16001 0.16010 0.16012 0.16118 Eigenvalues --- 0.16580 0.17712 0.19087 0.20549 0.20803 Eigenvalues --- 0.22021 0.22551 0.22827 0.22948 0.23817 Eigenvalues --- 0.23999 0.24256 0.24629 0.24697 0.25013 Eigenvalues --- 0.25047 0.25428 0.25718 0.26009 0.28151 Eigenvalues --- 0.29220 0.30043 0.30442 0.31015 0.32435 Eigenvalues --- 0.33278 0.34023 0.34358 0.34794 0.34991 Eigenvalues --- 0.35143 0.35177 0.35277 0.35377 0.35411 Eigenvalues --- 0.35435 0.35460 0.35632 0.35691 0.35786 Eigenvalues --- 0.35995 0.36164 0.36708 0.40281 0.41900 Eigenvalues --- 0.42211 0.42553 0.44154 0.45835 0.46619 Eigenvalues --- 0.46676 0.47836 0.48204 0.49078 0.50345 Eigenvalues --- 0.50855 0.51296 0.51848 0.52402 0.53547 Eigenvalues --- 0.54854 0.56512 0.56914 0.58202 0.61072 Eigenvalues --- 0.64520 0.68231 1.28355 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 77 76 75 74 73 72 71 70 69 68 RFO step: Lambda=-1.77047046D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.51170 0.48830 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001920 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29304 -0.00000 -0.00000 -0.00000 -0.00000 3.29304 R2 3.24018 -0.00000 0.00000 -0.00000 0.00000 3.24018 R3 2.53678 -0.00000 0.00000 0.00000 0.00000 2.53678 R4 2.55221 -0.00000 -0.00000 0.00000 -0.00000 2.55221 R5 1.84800 -0.00000 0.00000 -0.00000 -0.00000 1.84800 R6 2.60080 -0.00000 0.00000 -0.00000 -0.00000 2.60080 R7 2.55997 0.00000 -0.00000 0.00000 0.00000 2.55997 R8 2.49910 0.00000 0.00000 0.00000 0.00000 2.49910 R9 2.55995 -0.00000 -0.00000 -0.00000 -0.00000 2.55995 R10 2.49648 -0.00000 0.00000 -0.00000 0.00000 2.49648 R11 2.53354 -0.00000 -0.00000 -0.00000 -0.00000 2.53354 R12 2.74557 -0.00000 0.00000 -0.00000 -0.00000 2.74557 R13 2.45942 0.00000 -0.00000 0.00000 -0.00000 2.45942 R14 2.60205 0.00000 -0.00000 0.00000 0.00000 2.60205 R15 2.19169 -0.00000 -0.00000 -0.00000 -0.00000 2.19169 R16 2.04129 0.00000 0.00000 -0.00000 0.00000 2.04129 R17 2.04008 -0.00000 0.00000 0.00000 0.00000 2.04008 R18 2.86815 -0.00000 -0.00000 0.00000 -0.00000 2.86815 R19 2.05300 -0.00000 0.00000 -0.00000 0.00000 2.05300 R20 2.06547 -0.00000 0.00000 -0.00000 0.00000 2.06547 R21 2.96815 0.00000 -0.00000 0.00000 -0.00000 2.96815 R22 2.77704 0.00000 0.00000 -0.00000 0.00000 2.77704 R23 2.79643 0.00000 0.00000 -0.00000 0.00000 2.79643 R24 2.77796 -0.00000 0.00000 -0.00000 0.00000 2.77796 R25 2.99340 -0.00000 -0.00000 0.00000 -0.00000 2.99340 R26 2.54433 0.00000 -0.00000 0.00000 -0.00000 2.54433 R27 2.04475 0.00000 0.00000 -0.00000 -0.00000 2.04475 R28 2.73856 0.00000 0.00000 -0.00000 0.00000 2.73856 R29 2.55135 -0.00000 -0.00000 0.00000 0.00000 2.55135 R30 2.05689 0.00000 -0.00000 0.00000 0.00000 2.05689 R31 2.52421 -0.00000 -0.00000 0.00000 0.00000 2.52421 R32 2.79142 0.00000 0.00000 0.00000 0.00000 2.79142 R33 2.05062 -0.00000 0.00000 -0.00000 0.00000 2.05062 R34 2.58393 -0.00000 -0.00000 0.00000 -0.00000 2.58393 R35 2.04105 -0.00000 0.00000 -0.00000 0.00000 2.04105 R36 2.78904 -0.00000 -0.00000 -0.00000 -0.00000 2.78904 R37 2.64643 -0.00000 -0.00000 -0.00000 -0.00000 2.64643 R38 2.64541 -0.00000 -0.00000 0.00000 -0.00000 2.64541 R39 2.61821 0.00000 0.00000 0.00000 0.00000 2.61821 R40 2.04914 -0.00000 0.00000 -0.00000 0.00000 2.04914 R41 2.64493 0.00000 -0.00000 0.00000 0.00000 2.64493 R42 2.04840 0.00000 0.00000 0.00000 0.00000 2.04840 R43 2.64376 0.00000 -0.00000 0.00000 0.00000 2.64376 R44 2.71260 0.00000 0.00000 0.00000 0.00000 2.71260 R45 2.61927 0.00000 0.00000 -0.00000 0.00000 2.61927 R46 2.04860 0.00000 0.00000 -0.00000 0.00000 2.04860 R47 2.04722 -0.00000 0.00000 -0.00000 0.00000 2.04722 A1 1.55382 0.00000 -0.00000 -0.00000 -0.00000 1.55382 A2 1.86579 0.00000 -0.00000 0.00000 -0.00000 1.86579 A3 1.79398 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0.00000 0.00000 0.00090 D110 3.14146 -0.00000 -0.00000 -0.00000 -0.00000 3.14146 D111 -3.13897 0.00000 0.00000 0.00000 0.00000 -3.13897 D112 0.00159 -0.00000 0.00000 -0.00000 0.00000 0.00159 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000080 0.000006 NO RMS Displacement 0.000019 0.000004 NO Predicted change in Energy=-3.360842D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.698688 5.255590 7.297049 2 9 0 -1.098353 8.020912 3.889324 3 9 0 3.916407 9.708262 4.006323 4 8 0 3.114783 5.639107 4.848433 5 1 0 3.293401 5.419491 3.912384 6 7 0 5.245562 7.458529 0.932334 7 7 0 4.379124 6.034018 2.446587 8 7 0 4.970312 7.082076 3.068837 9 7 0 2.057563 7.509874 8.469820 10 7 0 -0.507786 9.397720 15.390436 11 6 0 4.568091 6.309422 1.168425 12 6 0 5.475844 7.918174 2.150781 13 6 0 4.955349 7.170342 4.518971 14 6 0 3.553396 6.928319 5.047688 15 6 0 2.441495 8.032679 4.942347 16 6 0 1.081361 7.560706 4.600133 17 6 0 0.136006 8.437708 4.212888 18 6 0 0.376399 9.857424 4.376444 19 6 0 1.664982 10.258643 4.339139 20 6 0 2.680478 9.398545 4.454197 21 6 0 3.101107 7.551014 6.299585 22 6 0 2.320493 6.882245 7.360420 23 6 0 1.044261 5.475793 8.866505 24 6 0 1.333896 6.725474 9.339877 25 6 0 0.939469 7.282815 10.648338 26 6 0 0.403417 6.470790 11.655545 27 6 0 0.027345 7.009768 12.875250 28 6 0 0.189710 8.380499 13.107014 29 6 0 0.730810 9.201259 12.111621 30 6 0 1.101340 8.651357 10.894465 31 6 0 -0.196033 8.943302 14.369931 32 1 0 4.204354 5.657461 0.387733 33 1 0 5.989702 8.831442 2.410297 34 1 0 0.851254 6.506426 4.679779 35 1 0 -0.454201 10.488487 4.687249 36 1 0 3.741256 8.326362 6.707727 37 1 0 0.481688 4.685449 9.341302 38 1 0 0.286217 5.404472 11.497248 39 1 0 -0.385499 6.374023 13.650084 40 1 0 0.857159 10.262475 12.293480 41 1 0 1.520918 9.280582 10.118798 42 1 0 5.341399 8.145021 4.803977 43 1 0 5.601837 6.391936 4.932237 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.204136 0.000000 3 F 5.964348 5.292321 0.000000 4 O 2.854493 4.933904 4.231994 0.000000 5 H 3.745120 5.104451 4.334803 0.977917 0.000000 6 N 7.612020 7.021775 4.034521 4.815220 4.104790 7 N 5.596219 6.002666 4.018327 2.742878 1.924838 8 N 5.649544 6.195426 2.981014 2.948238 2.507547 9 N 2.566316 5.585867 5.311405 4.210930 5.164031 10 N 9.355677 11.598274 12.217527 11.763674 12.728747 11 C 6.848654 6.514682 4.475541 4.012965 3.153748 12 C 6.916670 6.800967 3.013186 4.248068 3.756290 13 C 4.689332 6.145505 2.789847 2.416798 2.489076 14 C 3.361189 4.916741 2.990703 1.376282 1.906062 15 C 3.715994 3.693172 2.420555 2.488238 2.935186 16 C 3.601111 2.338417 3.605842 2.808736 3.154507 17 C 4.698926 1.342407 3.993546 4.136327 4.378251 18 C 5.608499 2.405194 3.562428 5.051309 5.330994 19 C 5.812135 3.584104 2.341495 4.868411 5.123598 20 C 5.119550 4.061591 1.350569 3.804921 4.062278 21 C 2.868917 4.864734 3.252305 2.400296 3.206102 22 C 1.742603 5.003357 4.667257 2.913137 3.869774 23 C 1.714631 5.986716 7.055806 4.523123 5.441058 24 C 2.542986 6.107579 6.634244 4.952254 5.916327 25 C 3.989636 7.098013 7.672114 6.408796 7.374690 26 C 4.706477 8.060545 9.018477 7.374278 8.331493 27 C 6.081682 9.112435 10.053086 8.708661 9.671042 28 C 6.767405 9.314195 9.923397 9.180166 10.146018 29 C 6.299619 8.505599 8.723585 8.433632 9.385953 30 C 4.982917 7.369404 7.515860 7.048554 7.999971 31 C 8.198467 10.559740 11.175944 10.608400 11.573836 32 H 7.360605 6.779804 5.439310 4.591878 3.648237 33 H 7.421581 7.285946 2.759468 4.939704 4.600839 34 H 3.022058 2.592191 4.483354 2.429867 2.781080 35 H 6.231308 2.672180 4.491618 6.023298 6.351351 36 H 3.734839 5.608789 3.039394 3.327279 4.057637 37 H 2.446451 6.583761 8.092463 5.294198 6.157735 38 H 4.433837 8.163535 9.370958 7.229286 8.159261 39 H 6.779070 9.924356 11.073648 9.500586 10.453145 40 H 7.123299 8.915070 8.851165 9.049924 9.981609 41 H 4.918783 6.874132 6.579030 6.601325 7.521255 42 H 5.275752 6.505567 2.260658 3.352522 3.523882 43 H 4.702999 6.973793 3.833537 2.599849 2.704557 6 7 8 9 10 6 N 0.000000 7 N 2.252311 0.000000 8 N 2.186807 1.354668 0.000000 9 N 8.184110 6.621717 6.151238 0.000000 10 N 15.681141 14.238666 13.681870 7.618393 0.000000 11 C 1.354677 1.321081 2.090537 7.813719 15.413232 12 C 1.322467 2.200077 1.340690 7.195943 14.604155 13 C 3.609881 2.432703 1.452894 4.911380 12.369148 14 C 4.481148 2.871816 2.438676 3.779776 11.382600 15 C 4.926727 3.738699 3.287643 3.586613 10.941854 16 C 5.550113 4.224190 4.206886 3.991244 11.060318 17 C 6.150479 5.186675 5.149476 4.761799 11.237156 18 C 6.428479 5.862132 5.524167 5.009295 11.058985 19 C 5.680450 5.366170 4.757042 4.977186 11.295719 20 C 4.769365 4.270356 3.539575 4.481108 11.391504 21 C 5.780538 4.333613 3.761856 2.408443 9.953794 22 C 7.085790 5.394739 5.047688 1.301468 8.877383 23 C 9.194196 7.255914 7.183799 2.306865 7.768657 24 C 9.301896 7.567627 7.257866 1.376944 6.866000 25 C 10.628925 8.981061 8.587015 2.459193 5.390256 26 C 11.807169 10.040016 9.744832 3.736942 4.831835 27 C 13.040875 11.342270 10.981980 4.876444 3.509251 28 C 13.214935 11.691957 11.193973 5.074488 2.595237 29 C 12.181812 10.805299 10.209615 4.228921 3.510463 30 C 10.855481 9.431913 8.869725 2.845391 4.833229 31 C 14.573419 13.098173 12.564633 6.476475 1.159791 32 H 2.150476 2.100290 3.131220 8.565061 16.164000 33 H 2.150119 3.228136 2.129111 7.343438 14.526598 34 H 5.853186 4.201927 4.460173 4.102011 11.176974 35 H 7.467753 6.944343 6.606681 5.430372 10.758757 36 H 6.030857 4.880475 4.037369 2.570300 9.725821 37 H 10.054611 8.034037 8.076842 3.349663 7.731531 38 H 11.850386 9.953024 9.787400 4.090929 5.633239 39 H 13.950848 12.179310 11.880607 5.838993 3.490920 40 H 12.497833 11.280310 10.589003 4.861909 3.493138 41 H 10.078887 8.807516 8.150686 2.478411 5.649738 42 H 3.933202 3.307506 2.068397 4.962398 12.159578 43 H 4.154970 2.793132 2.085036 5.130902 12.479430 11 12 13 14 15 11 C 0.000000 12 C 2.092157 0.000000 13 C 3.480993 2.537418 0.000000 14 C 4.057256 3.614926 1.517758 0.000000 15 C 4.662029 4.124709 2.691159 1.570679 0.000000 16 C 5.049715 5.043668 3.894452 2.590593 1.479808 17 C 5.782883 5.747701 4.992592 3.828016 2.451824 18 C 6.360030 5.892249 5.311074 4.373046 2.813283 19 C 5.837621 4.978892 4.516244 3.893483 2.433464 20 C 4.888973 3.912964 3.184984 2.686305 1.470031 21 C 5.479270 4.794450 2.598790 1.469544 1.584041 22 C 6.612158 6.178165 3.885782 2.621241 2.680526 23 C 8.507218 8.408632 6.088445 4.794680 4.887633 24 C 8.798053 8.382205 6.045987 4.836343 4.719516 25 C 10.197213 9.653541 7.328648 6.190764 5.947833 26 C 11.284956 10.870371 8.493536 7.334539 7.187509 27 C 12.576113 12.063398 9.702495 8.585476 8.354964 28 C 12.883691 12.173577 9.895973 8.853019 8.476633 29 C 11.951610 11.107654 8.922986 7.939294 7.462607 30 C 10.587675 9.804378 7.595638 6.570102 6.132413 31 C 14.279845 13.510318 11.257067 10.248053 9.831843 32 H 1.080203 3.136216 4.463175 4.873809 5.430823 33 H 3.150208 1.079563 2.876742 4.063656 4.431599 34 H 5.116962 5.456711 4.160558 2.759515 2.219743 35 H 7.420925 6.943026 6.348357 5.372667 3.805407 36 H 5.952779 4.892971 2.757002 2.178427 2.211831 37 H 9.280728 9.332507 7.031587 5.735938 5.864777 38 H 11.217752 10.982138 8.579944 7.388734 7.383727 39 H 13.428851 12.998988 10.608299 9.477518 9.304178 40 H 12.375964 11.388693 9.316622 8.419488 7.843549 41 H 9.910713 8.999271 6.899745 5.948131 5.403736 42 H 4.145439 2.666267 1.086398 2.176399 2.905376 43 H 3.904064 3.175180 1.093001 2.120648 3.560885 16 17 18 19 20 16 C 0.000000 17 C 1.346399 0.000000 18 C 2.412866 1.449183 0.000000 19 C 2.772652 2.381074 1.350117 0.000000 20 C 2.440518 2.730527 2.350616 1.335754 0.000000 21 C 2.639622 3.732608 4.054878 3.638278 2.644950 22 C 3.100796 4.135022 4.640615 4.577980 3.861022 23 C 4.748702 5.590530 6.309151 6.614983 6.126472 24 C 4.819394 5.536489 5.946561 6.131907 5.729613 25 C 6.056248 6.587440 6.803111 7.013410 6.773095 26 C 7.171217 7.702819 8.028408 8.334817 8.100381 27 C 8.360146 8.779940 8.969988 9.279129 9.146557 28 C 8.592678 8.894473 8.856581 9.087326 9.061544 29 C 7.696541 7.957813 7.771044 7.899507 7.904193 30 C 6.388155 6.754331 6.668188 6.772987 6.673006 31 C 9.949485 10.175039 10.051522 10.286413 10.334571 32 H 5.578507 6.238032 6.942819 6.575173 5.731844 33 H 5.522858 6.137599 6.035523 4.945759 3.930661 34 H 1.082034 2.111733 3.398041 3.854520 3.429475 35 H 3.307181 2.186106 1.088457 2.159849 3.326936 36 H 3.478969 4.385710 4.370503 3.695245 2.711683 37 H 5.577221 6.363928 7.170093 7.581709 7.136649 38 H 7.269923 7.892084 8.398974 8.757996 8.443321 39 H 9.244539 9.674267 9.935541 10.295069 10.154422 40 H 8.157046 8.315396 7.941955 7.995257 8.094765 41 H 5.797140 6.124393 5.883647 5.863601 5.783269 42 H 4.304753 5.247015 5.269377 4.266089 2.962122 43 H 4.680921 5.880303 6.294737 5.549956 4.219308 21 22 23 24 25 21 C 0.000000 22 C 1.477153 0.000000 23 C 3.889246 2.423874 0.000000 24 C 3.612191 2.217250 1.367359 0.000000 25 C 4.863771 3.588605 2.539929 1.475897 0.000000 26 C 6.093498 4.721501 3.029759 2.508580 1.400429 27 C 7.278759 5.973955 4.411035 3.779783 2.421912 28 C 7.450192 6.309385 5.210517 4.270783 2.795020 29 C 6.490098 5.520763 4.950568 3.765075 2.421810 30 C 5.130570 4.135887 3.768300 2.485931 1.399889 31 C 8.828369 7.727490 6.621906 5.706215 4.230465 32 H 6.304974 7.325803 9.050347 9.461557 10.889503 33 H 5.010992 6.462676 8.797749 8.609919 9.786134 34 H 2.962562 3.079892 4.316032 4.690142 6.019490 35 H 4.885550 5.277286 6.696169 6.245359 6.910372 36 H 1.085143 2.128391 4.478822 3.909787 4.946455 37 H 4.932024 3.482960 1.080076 2.210874 2.943504 38 H 6.288636 4.841016 2.738708 2.738052 2.162304 39 H 8.220193 6.865898 5.072835 4.653786 3.404691 40 H 6.950835 6.156491 5.889948 4.632648 3.404650 41 H 4.480490 3.741655 4.033839 2.677736 2.146991 42 H 2.758368 4.154020 6.488013 6.216879 7.367289 43 H 3.076809 4.111411 6.090098 6.144417 7.430017 26 27 28 29 30 26 C 0.000000 27 C 1.385499 0.000000 28 C 2.408199 1.399635 0.000000 29 C 2.787589 2.425000 1.399016 0.000000 30 C 2.412719 2.787793 2.408279 1.386057 0.000000 31 C 3.720289 2.454083 1.435446 2.454699 3.721193 32 H 11.919405 13.236851 13.612950 12.730811 11.357091 33 H 11.056847 12.181274 12.176330 11.041213 9.793345 34 H 6.990217 8.252146 8.658411 7.906257 6.579178 35 H 8.089162 8.909362 8.703486 7.627745 6.657648 36 H 6.250217 7.318804 7.318967 6.247423 4.960196 37 H 2.923916 4.254136 5.283865 5.303703 4.304034 38 H 1.084356 2.131403 3.384877 3.871783 3.401476 39 H 2.147077 1.083965 2.156788 3.406799 3.871741 40 H 3.871656 3.406927 2.156191 1.084074 2.147689 41 H 3.391951 3.871096 3.392890 2.145206 1.083341 42 H 8.609918 9.730027 9.774240 8.704874 7.438314 43 H 8.498980 9.723587 10.003623 9.119362 7.804333 31 32 33 34 35 31 C 0.000000 32 H 15.022052 0.000000 33 H 13.465091 4.165620 0.000000 34 H 10.046602 5.512321 6.079465 0.000000 35 H 9.808597 7.970370 7.032368 4.190594 0.000000 36 H 8.636679 6.876032 4.876323 3.972009 5.134100 37 H 6.623876 9.745227 9.775803 5.018200 7.497423 38 H 4.583469 11.782917 11.262617 6.929029 8.530622 39 H 2.674934 14.052408 13.153513 9.056128 9.862349 40 H 2.676020 13.196844 11.228008 8.489780 7.721754 41 H 4.597153 10.724806 8.921476 6.142256 5.904392 42 H 11.081872 5.194616 2.573164 4.781404 6.252555 43 H 11.366391 4.810918 3.530129 4.758664 7.315556 36 37 38 39 40 36 H 0.000000 37 H 5.551283 0.000000 38 H 6.588948 2.281075 0.000000 39 H 8.308914 4.708386 2.454778 0.000000 40 H 6.577779 6.321357 4.955820 4.301701 0.000000 41 H 4.180411 4.774908 4.295211 4.955047 2.476678 42 H 2.493513 7.494848 8.824134 10.685851 8.982465 43 H 3.218094 6.969067 8.504721 10.575887 9.575017 41 42 43 41 H 0.000000 42 H 6.643259 0.000000 43 H 7.204067 1.776959 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3249931 0.0642614 0.0618947 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.0094514221 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2862.9753303204 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ 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-94797.chk" B after Tr= 0.000012 -0.000005 0.000004 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36561243. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 2121. Iteration 1 A*A^-1 deviation from orthogonality is 2.42D-15 for 2249 2166. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2121. Iteration 1 A^-1*A deviation from orthogonality is 2.04D-15 for 1187 222. Error on total polarization charges = 0.00838 SCF Done: E(RwB97XD) = -1754.31092692 A.U. after 4 cycles NFock= 4 Conv=0.39D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001564 -0.000000276 0.000000090 2 9 -0.000000229 -0.000002436 -0.000000187 3 9 -0.000001334 0.000001100 -0.000000008 4 8 0.000001434 0.000000543 0.000000113 5 1 0.000001647 0.000000620 0.000000192 6 7 0.000000321 0.000001827 0.000000153 7 7 0.000001325 0.000001251 0.000000146 8 7 0.000000556 0.000001708 0.000000190 9 7 0.000000056 -0.000000017 -0.000000009 10 7 -0.000001605 -0.000001397 -0.000000163 11 6 0.000001173 0.000001350 0.000000193 12 6 -0.000000116 0.000002154 0.000000046 13 6 0.000000409 0.000001817 0.000000100 14 6 0.000000543 0.000000955 0.000000120 15 6 -0.000000421 -0.000000004 -0.000000021 16 6 0.000000170 -0.000000829 -0.000000034 17 6 -0.000000305 -0.000001671 -0.000000124 18 6 -0.000001567 -0.000001363 -0.000000180 19 6 -0.000001760 -0.000000394 -0.000000191 20 6 -0.000001087 0.000000076 -0.000000054 21 6 0.000000055 0.000000665 0.000000028 22 6 0.000000485 0.000000166 0.000000069 23 6 0.000001343 -0.000000715 0.000000073 24 6 0.000000514 -0.000000425 -0.000000004 25 6 0.000000033 -0.000000690 -0.000000032 26 6 0.000000547 -0.000000981 0.000000002 27 6 0.000000132 -0.000001163 -0.000000057 28 6 -0.000000799 -0.000001000 -0.000000100 29 6 -0.000001325 -0.000000734 -0.000000123 30 6 -0.000000907 -0.000000468 -0.000000065 31 6 -0.000001246 -0.000001298 -0.000000309 32 1 0.000001642 0.000001063 0.000000212 33 1 -0.000000680 0.000002437 0.000000105 34 1 0.000000861 -0.000000973 0.000000002 35 1 -0.000001920 -0.000001945 -0.000000292 36 1 -0.000000516 0.000001070 0.000000028 37 1 0.000001918 -0.000001035 0.000000095 38 1 0.000001308 -0.000001046 0.000000032 39 1 0.000000551 -0.000001406 -0.000000056 40 1 -0.000002065 -0.000000641 -0.000000194 41 1 -0.000001302 -0.000000283 -0.000000109 42 1 -0.000000296 0.000002089 0.000000111 43 1 0.000000893 0.000002300 0.000000216 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002437 RMS 0.000000963 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 0.000000055 Search for a local minimum. Step number 78 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 78 DE= 2.27D-12 DEPred=-3.36D-11 R=-6.77D-02 Trust test=-6.77D-02 RLast= 5.16D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 -1 0 0 -1 0 -1 -1 0 0 0 -1 0 -1 0 -1 -1 ITU= 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 ITU= 0 -1 0 -1 -1 -1 -1 0 -1 -1 0 -1 -1 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 -1 1 0 Eigenvalues --- 0.00175 0.00202 0.00345 0.00953 0.01154 Eigenvalues --- 0.01244 0.01542 0.01594 0.01659 0.01814 Eigenvalues --- 0.01862 0.01946 0.01976 0.02045 0.02102 Eigenvalues --- 0.02118 0.02147 0.02157 0.02164 0.02196 Eigenvalues --- 0.02212 0.02223 0.02250 0.02251 0.02387 Eigenvalues --- 0.02465 0.02521 0.02542 0.02595 0.02750 Eigenvalues --- 0.03192 0.03443 0.04999 0.05321 0.05538 Eigenvalues --- 0.05820 0.05993 0.06543 0.07040 0.07292 Eigenvalues --- 0.07893 0.08263 0.09228 0.10210 0.12193 Eigenvalues --- 0.13007 0.15092 0.15844 0.15891 0.15959 Eigenvalues --- 0.15983 0.16001 0.16009 0.16018 0.16117 Eigenvalues --- 0.16607 0.17804 0.19092 0.20436 0.20817 Eigenvalues --- 0.22009 0.22640 0.22812 0.22971 0.23824 Eigenvalues --- 0.23993 0.24248 0.24635 0.24693 0.25003 Eigenvalues --- 0.25053 0.25427 0.25500 0.26005 0.28166 Eigenvalues --- 0.29226 0.30014 0.30481 0.30952 0.32416 Eigenvalues --- 0.33209 0.33879 0.34369 0.34820 0.34989 Eigenvalues --- 0.35149 0.35182 0.35279 0.35377 0.35411 Eigenvalues --- 0.35432 0.35460 0.35620 0.35678 0.35784 Eigenvalues --- 0.35994 0.36157 0.36693 0.40421 0.41970 Eigenvalues --- 0.42226 0.42557 0.43912 0.45825 0.46578 Eigenvalues --- 0.46627 0.47832 0.48206 0.49068 0.50337 Eigenvalues --- 0.50815 0.51319 0.51803 0.52416 0.53554 Eigenvalues --- 0.54802 0.56461 0.56848 0.58193 0.61073 Eigenvalues --- 0.64540 0.68203 1.28354 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 78 77 76 75 74 73 72 71 70 69 RFO step: Lambda=-7.87352294D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.59436 0.40564 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001138 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29304 0.00000 0.00000 -0.00000 0.00000 3.29304 R2 3.24018 0.00000 -0.00000 0.00000 0.00000 3.24018 R3 2.53678 0.00000 -0.00000 0.00000 -0.00000 2.53678 R4 2.55221 0.00000 0.00000 -0.00000 -0.00000 2.55221 R5 1.84800 -0.00000 0.00000 -0.00000 -0.00000 1.84800 R6 2.60080 0.00000 0.00000 0.00000 0.00000 2.60080 R7 2.55997 0.00000 -0.00000 0.00000 0.00000 2.55997 R8 2.49910 -0.00000 -0.00000 0.00000 -0.00000 2.49910 R9 2.55995 0.00000 0.00000 -0.00000 -0.00000 2.55995 R10 2.49648 -0.00000 -0.00000 -0.00000 -0.00000 2.49648 R11 2.53354 0.00000 0.00000 -0.00000 0.00000 2.53354 R12 2.74557 0.00000 0.00000 0.00000 0.00000 2.74557 R13 2.45942 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-0.00000 0.00000 0.00000 -0.00185 D109 0.00090 -0.00000 -0.00000 -0.00000 -0.00000 0.00090 D110 3.14146 0.00000 0.00000 -0.00000 -0.00000 3.14146 D111 -3.13897 -0.00000 -0.00000 -0.00000 -0.00000 -3.13897 D112 0.00159 0.00000 -0.00000 -0.00000 -0.00000 0.00159 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000054 0.000006 NO RMS Displacement 0.000011 0.000004 NO Predicted change in Energy=-1.063347D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.698672 5.255597 7.297043 2 9 0 -1.098355 8.020901 3.889306 3 9 0 3.916399 9.708264 4.006318 4 8 0 3.114784 5.639108 4.848435 5 1 0 3.293405 5.419491 3.912387 6 7 0 5.245573 7.458526 0.932339 7 7 0 4.379133 6.034018 2.446592 8 7 0 4.970316 7.082079 3.068843 9 7 0 2.057558 7.509876 8.469820 10 7 0 -0.507765 9.397714 15.390447 11 6 0 4.568104 6.309419 1.168430 12 6 0 5.475849 7.918176 2.150787 13 6 0 4.955347 7.170348 4.518976 14 6 0 3.553393 6.928323 5.047689 15 6 0 2.441490 8.032679 4.942341 16 6 0 1.081358 7.560701 4.600123 17 6 0 0.136002 8.437701 4.212874 18 6 0 0.376390 9.857418 4.376432 19 6 0 1.664972 10.258640 4.339131 20 6 0 2.680470 9.398545 4.454191 21 6 0 3.101099 7.551018 6.299583 22 6 0 2.320484 6.882249 7.360418 23 6 0 1.044249 5.475799 8.866502 24 6 0 1.333890 6.725477 9.339876 25 6 0 0.939468 7.282816 10.648340 26 6 0 0.403409 6.470792 11.655543 27 6 0 0.027342 7.009768 12.875250 28 6 0 0.189721 8.380496 13.107021 29 6 0 0.730828 9.201256 12.111631 30 6 0 1.101352 8.651356 10.894472 31 6 0 -0.196017 8.943298 14.369940 32 1 0 4.204371 5.657456 0.387739 33 1 0 5.989705 8.831445 2.410302 34 1 0 0.851254 6.506421 4.679767 35 1 0 -0.454213 10.488478 4.687237 36 1 0 3.741243 8.326369 6.707726 37 1 0 0.481673 4.685455 9.341297 38 1 0 0.286198 5.404476 11.497241 39 1 0 -0.385508 6.374024 13.650082 40 1 0 0.857187 10.262470 12.293495 41 1 0 1.520936 9.280580 10.118808 42 1 0 5.341394 8.145029 4.803981 43 1 0 5.601836 6.391945 4.932246 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.204127 0.000000 3 F 5.964347 5.292320 0.000000 4 O 2.854494 4.933904 4.231995 0.000000 5 H 3.745121 5.104451 4.334803 0.977917 0.000000 6 N 7.612021 7.021777 4.034522 4.815221 4.104791 7 N 5.596220 6.002666 4.018327 2.742878 1.924838 8 N 5.649546 6.195427 2.981015 2.948239 2.507547 9 N 2.566316 5.585879 5.311407 4.210929 5.164031 10 N 9.355677 11.598304 12.217531 11.763673 12.728747 11 C 6.848655 6.514683 4.475542 4.012965 3.153748 12 C 6.916672 6.800968 3.013187 4.248068 3.756291 13 C 4.689335 6.145506 2.789848 2.416798 2.489076 14 C 3.361190 4.916741 2.990703 1.376282 1.906063 15 C 3.715990 3.693172 2.420555 2.488237 2.935185 16 C 3.601106 2.338417 3.605841 2.808736 3.154506 17 C 4.698917 1.342407 3.993545 4.136328 4.378251 18 C 5.608489 2.405194 3.562428 5.051309 5.330994 19 C 5.812127 3.584103 2.341496 4.868410 5.123598 20 C 5.119547 4.061591 1.350569 3.804921 4.062278 21 C 2.868917 4.864734 3.252305 2.400295 3.206102 22 C 1.742603 5.003359 4.667257 2.913137 3.869774 23 C 1.714631 5.986716 7.055806 4.523124 5.441059 24 C 2.542986 6.107589 6.634246 4.952254 5.916327 25 C 3.989636 7.098030 7.672117 6.408796 7.374690 26 C 4.706477 8.060556 9.018480 7.374278 8.331493 27 C 6.081682 9.112452 10.053090 8.708661 9.671042 28 C 6.767405 9.314221 9.923401 9.180166 10.146018 29 C 6.299619 8.505631 8.723590 8.433632 9.385954 30 C 4.982917 7.369432 7.515864 7.048554 7.999972 31 C 8.198467 10.559769 11.175948 10.608399 11.573837 32 H 7.360605 6.779805 5.439310 4.591879 3.648237 33 H 7.421583 7.285948 2.759470 4.939704 4.600839 34 H 3.022055 2.592191 4.483353 2.429866 2.781077 35 H 6.231296 2.672181 4.491618 6.023297 6.351351 36 H 3.734841 5.608789 3.039394 3.327279 4.057637 37 H 2.446451 6.583760 8.092463 5.294199 6.157736 38 H 4.433837 8.163537 9.370960 7.229286 8.159260 39 H 6.779070 9.924368 11.073651 9.500586 10.453144 40 H 7.123300 8.915108 8.851170 9.049924 9.981611 41 H 4.918784 6.874166 6.579034 6.601325 7.521257 42 H 5.275756 6.505567 2.260659 3.352522 3.523883 43 H 4.703004 6.973793 3.833538 2.599849 2.704557 6 7 8 9 10 6 N 0.000000 7 N 2.252311 0.000000 8 N 2.186807 1.354668 0.000000 9 N 8.184112 6.621717 6.151237 0.000000 10 N 15.681143 14.238666 13.681867 7.618393 0.000000 11 C 1.354677 1.321081 2.090537 7.813720 15.413234 12 C 1.322467 2.200077 1.340690 7.195943 14.604153 13 C 3.609881 2.432703 1.452894 4.911377 12.369141 14 C 4.481148 2.871816 2.438677 3.779776 11.382599 15 C 4.926728 3.738699 3.287643 3.586618 10.941862 16 C 5.550114 4.224189 4.206886 3.991253 11.060336 17 C 6.150481 5.186676 5.149477 4.761809 11.237179 18 C 6.428483 5.862134 5.524169 5.009301 11.059005 19 C 5.680455 5.366172 4.757044 4.977190 11.295733 20 C 4.769367 4.270357 3.539576 4.481112 11.391512 21 C 5.780539 4.333613 3.761856 2.408443 9.953793 22 C 7.085791 5.394739 5.047688 1.301468 8.877383 23 C 9.194197 7.255915 7.183800 2.306865 7.768657 24 C 9.301898 7.567627 7.257866 1.376944 6.866000 25 C 10.628927 8.981061 8.587014 2.459193 5.390256 26 C 11.807170 10.040016 9.744831 3.736943 4.831835 27 C 13.040876 11.342270 10.981979 4.876444 3.509251 28 C 13.214936 11.691957 11.193971 5.074488 2.595237 29 C 12.181814 10.805299 10.209612 4.228920 3.510463 30 C 10.855482 9.431913 8.869723 2.845390 4.833229 31 C 14.573420 13.098173 12.564631 6.476475 1.159791 32 H 2.150476 2.100290 3.131220 8.565063 16.164004 33 H 2.150119 3.228136 2.129111 7.343438 14.526595 34 H 5.853184 4.201924 4.460171 4.102023 11.176994 35 H 7.467759 6.944345 6.606683 5.430377 10.758780 36 H 6.030858 4.880475 4.037369 2.570298 9.725816 37 H 10.054613 8.034038 8.076844 3.349663 7.731532 38 H 11.850387 9.953024 9.787401 4.090930 5.633239 39 H 13.950849 12.179310 11.880607 5.838994 3.490920 40 H 12.497835 11.280310 10.589000 4.861908 3.493138 41 H 10.078889 8.807516 8.150683 2.478410 5.649737 42 H 3.933202 3.307506 2.068397 4.962395 12.159570 43 H 4.154969 2.793132 2.085036 5.130897 12.479417 11 12 13 14 15 11 C 0.000000 12 C 2.092157 0.000000 13 C 3.480993 2.537418 0.000000 14 C 4.057256 3.614926 1.517758 0.000000 15 C 4.662029 4.124709 2.691158 1.570678 0.000000 16 C 5.049714 5.043668 3.894451 2.590593 1.479809 17 C 5.782884 5.747703 4.992592 3.828016 2.451824 18 C 6.360034 5.892253 5.311074 4.373046 2.813283 19 C 5.837624 4.978896 4.516244 3.893482 2.433463 20 C 4.888975 3.912966 3.184984 2.686304 1.470032 21 C 5.479270 4.794451 2.598790 1.469544 1.584041 22 C 6.612158 6.178166 3.885782 2.621241 2.680527 23 C 8.507219 8.408634 6.088446 4.794681 4.887633 24 C 8.798055 8.382205 6.045986 4.836343 4.719520 25 C 10.197214 9.653541 7.328645 6.190764 5.947839 26 C 11.284957 10.870371 8.493534 7.334540 7.187513 27 C 12.576114 12.063398 9.702492 8.585476 8.354969 28 C 12.883693 12.173576 9.895968 8.853018 8.476640 29 C 11.951612 11.107652 8.922979 7.939293 7.462617 30 C 10.587678 9.804377 7.595631 6.570101 6.132421 31 C 14.279847 13.510317 11.257061 10.248052 9.831851 32 H 1.080203 3.136216 4.463175 4.873809 5.430823 33 H 3.150208 1.079563 2.876742 4.063656 4.431601 34 H 5.116959 5.456709 4.160557 2.759515 2.219743 35 H 7.420929 6.943030 6.348357 5.372666 3.805407 36 H 5.952779 4.892972 2.757002 2.178427 2.211831 37 H 9.280729 9.332509 7.031589 5.735939 5.864776 38 H 11.217753 10.982139 8.579945 7.388735 7.383729 39 H 13.428852 12.998989 10.608297 9.477518 9.304182 40 H 12.375967 11.388691 9.316613 8.419487 7.843560 41 H 9.910715 8.999269 6.899738 5.948129 5.403747 42 H 4.145439 2.666267 1.086398 2.176399 2.905376 43 H 3.904064 3.175180 1.093001 2.120648 3.560885 16 17 18 19 20 16 C 0.000000 17 C 1.346399 0.000000 18 C 2.412867 1.449184 0.000000 19 C 2.772651 2.381073 1.350116 0.000000 20 C 2.440517 2.730527 2.350616 1.335754 0.000000 21 C 2.639623 3.732608 4.054876 3.638275 2.644949 22 C 3.100799 4.135024 4.640613 4.577978 3.861022 23 C 4.748703 5.590530 6.309147 6.614979 6.126471 24 C 4.819401 5.536496 5.946564 6.131909 5.729615 25 C 6.056260 6.587453 6.803121 7.013416 6.773100 26 C 7.171225 7.702828 8.028413 8.334820 8.100384 27 C 8.360156 8.779952 8.969997 9.279135 9.146562 28 C 8.592694 8.894492 8.856597 9.087336 9.061552 29 C 7.696560 7.957838 7.771066 7.899522 7.904202 30 C 6.388174 6.754354 6.668208 6.773000 6.673015 31 C 9.949502 10.175060 10.051541 10.286425 10.334579 32 H 5.578506 6.238033 6.942823 6.575176 5.731846 33 H 5.522859 6.137601 6.035528 4.945764 3.930664 34 H 1.082034 2.111733 3.398042 3.854519 3.429475 35 H 3.307181 2.186106 1.088457 2.159849 3.326936 36 H 3.478969 4.385710 4.370501 3.695242 2.711682 37 H 5.577221 6.363926 7.170088 7.581705 7.136647 38 H 7.269926 7.892086 8.398973 8.757995 8.443322 39 H 9.244547 9.674276 9.935547 10.295072 10.154426 40 H 8.157069 8.315426 7.941984 7.995276 8.094777 41 H 5.797163 6.124421 5.883673 5.863618 5.783279 42 H 4.304753 5.247015 5.269377 4.266089 2.962122 43 H 4.680921 5.880303 6.294737 5.549956 4.219308 21 22 23 24 25 21 C 0.000000 22 C 1.477153 0.000000 23 C 3.889247 2.423875 0.000000 24 C 3.612191 2.217251 1.367359 0.000000 25 C 4.863771 3.588606 2.539929 1.475897 0.000000 26 C 6.093499 4.721501 3.029759 2.508580 1.400429 27 C 7.278759 5.973955 4.411035 3.779783 2.421913 28 C 7.450192 6.309385 5.210517 4.270783 2.795020 29 C 6.490097 5.520763 4.950568 3.765075 2.421810 30 C 5.130569 4.135887 3.768301 2.485931 1.399889 31 C 8.828368 7.727490 6.621907 5.706215 4.230465 32 H 6.304974 7.325804 9.050348 9.461559 10.889505 33 H 5.010993 6.462677 8.797751 8.609920 9.786134 34 H 2.962565 3.079898 4.316037 4.690154 6.019505 35 H 4.885547 5.277283 6.696162 6.245361 6.910381 36 H 1.085143 2.128391 4.478822 3.909785 4.946452 37 H 4.932025 3.482960 1.080076 2.210874 2.943504 38 H 6.288637 4.841017 2.738708 2.738052 2.162304 39 H 8.220193 6.865898 5.072835 4.653786 3.404691 40 H 6.950833 6.156490 5.889948 4.632648 3.404650 41 H 4.480488 3.741655 4.033839 2.677736 2.146991 42 H 2.758368 4.154020 6.488013 6.216877 7.367285 43 H 3.076809 4.111410 6.090098 6.144413 7.430011 26 27 28 29 30 26 C 0.000000 27 C 1.385499 0.000000 28 C 2.408199 1.399635 0.000000 29 C 2.787589 2.425000 1.399016 0.000000 30 C 2.412719 2.787793 2.408279 1.386057 0.000000 31 C 3.720289 2.454083 1.435446 2.454699 3.721193 32 H 11.919406 13.236853 13.612954 12.730816 11.357095 33 H 11.056848 12.181274 12.176328 11.041211 9.793343 34 H 6.990228 8.252160 8.658429 7.906278 6.579199 35 H 8.089166 8.909370 8.703504 7.627770 6.657670 36 H 6.250216 7.318802 7.318963 6.247417 4.960190 37 H 2.923916 4.254136 5.283865 5.303704 4.304036 38 H 1.084356 2.131403 3.384877 3.871783 3.401476 39 H 2.147077 1.083965 2.156788 3.406799 3.871741 40 H 3.871656 3.406927 2.156191 1.084074 2.147689 41 H 3.391951 3.871096 3.392890 2.145205 1.083341 42 H 8.609917 9.730023 9.774234 8.704865 7.438306 43 H 8.498976 9.723580 10.003613 9.119349 7.804322 31 32 33 34 35 31 C 0.000000 32 H 15.022055 0.000000 33 H 13.465089 4.165620 0.000000 34 H 10.046622 5.512317 6.079465 0.000000 35 H 9.808618 7.970374 7.032373 4.190594 0.000000 36 H 8.636675 6.876033 4.876324 3.972011 5.134096 37 H 6.623876 9.745229 9.775804 5.018204 7.497415 38 H 4.583469 11.782917 11.262619 6.929035 8.530618 39 H 2.674934 14.052409 13.153514 9.056139 9.862354 40 H 2.676020 13.196849 11.228004 8.489805 7.721787 41 H 4.597153 10.724810 8.921473 6.142279 5.904421 42 H 11.081865 5.194616 2.573164 4.781403 6.252554 43 H 11.366380 4.810918 3.530128 4.758664 7.315555 36 37 38 39 40 36 H 0.000000 37 H 5.551284 0.000000 38 H 6.588950 2.281073 0.000000 39 H 8.308913 4.708385 2.454778 0.000000 40 H 6.577771 6.321358 4.955820 4.301701 0.000000 41 H 4.180402 4.774909 4.295211 4.955047 2.476678 42 H 2.493514 7.494850 8.824136 10.685849 8.982454 43 H 3.218095 6.969068 8.504720 10.575882 9.575001 41 42 43 41 H 0.000000 42 H 6.643249 0.000000 43 H 7.204053 1.776959 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3249927 0.0642613 0.0618947 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.0091134445 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2862.9749923503 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ 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-94797.chk" B after Tr= -0.000004 -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= 36561243. Iteration 1 A*A^-1 deviation from unit magnitude is 4.66D-15 for 1807. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2863 1721. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 1807. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 3254 241. Error on total polarization charges = 0.00838 SCF Done: E(RwB97XD) = -1754.31092692 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 0.000001619 -0.000000307 0.000000123 2 9 -0.000000114 -0.000002419 -0.000000152 3 9 -0.000001338 0.000001064 -0.000000031 4 8 0.000001437 0.000000567 0.000000124 5 1 0.000001648 0.000000628 0.000000183 6 7 0.000000302 0.000001884 0.000000120 7 7 0.000001367 0.000001306 0.000000169 8 7 0.000000539 0.000001748 0.000000172 9 7 -0.000000028 0.000000047 -0.000000014 10 7 -0.000001653 -0.000001377 -0.000000153 11 6 0.000001093 0.000001305 0.000000184 12 6 -0.000000067 0.000002058 0.000000163 13 6 0.000000423 0.000001827 0.000000086 14 6 0.000000538 0.000000777 0.000000099 15 6 -0.000000179 0.000000184 -0.000000051 16 6 0.000000123 -0.000000899 -0.000000013 17 6 -0.000000615 -0.000001545 -0.000000128 18 6 -0.000001420 -0.000001427 -0.000000206 19 6 -0.000001696 -0.000000451 -0.000000183 20 6 -0.000001243 0.000000215 -0.000000059 21 6 0.000000089 0.000000618 0.000000025 22 6 0.000000468 0.000000109 0.000000052 23 6 0.000001407 -0.000000681 0.000000045 24 6 0.000000486 -0.000000481 0.000000012 25 6 0.000000062 -0.000000652 -0.000000035 26 6 0.000000579 -0.000000975 0.000000019 27 6 0.000000174 -0.000001053 -0.000000017 28 6 -0.000000845 -0.000001015 -0.000000053 29 6 -0.000001413 -0.000000770 -0.000000071 30 6 -0.000000922 -0.000000492 -0.000000078 31 6 -0.000001176 -0.000001352 -0.000000419 32 1 0.000001623 0.000001072 0.000000181 33 1 -0.000000686 0.000002435 0.000000096 34 1 0.000000840 -0.000001063 0.000000019 35 1 -0.000001949 -0.000001936 -0.000000297 36 1 -0.000000505 0.000001093 0.000000038 37 1 0.000001925 -0.000001034 0.000000087 38 1 0.000001350 -0.000001074 0.000000042 39 1 0.000000586 -0.000001411 -0.000000060 40 1 -0.000002112 -0.000000634 -0.000000220 41 1 -0.000001326 -0.000000270 -0.000000135 42 1 -0.000000300 0.000002097 0.000000111 43 1 0.000000910 0.000002287 0.000000226 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002435 RMS 0.000000966 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 0.000000041 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 79 DE= 2.91D-11 DEPred=-1.06D-11 R=-2.74D+00 Trust test=-2.74D+00 RLast= 3.00D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 -1 0 0 -1 0 -1 -1 0 0 0 -1 0 -1 0 -1 ITU= -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 ITU= 0 0 -1 0 -1 -1 -1 -1 0 -1 -1 0 -1 -1 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 -1 1 0 Eigenvalues --- 0.00189 0.00271 0.00342 0.00957 0.01149 Eigenvalues --- 0.01204 0.01540 0.01587 0.01664 0.01815 Eigenvalues --- 0.01861 0.01937 0.01974 0.02047 0.02102 Eigenvalues --- 0.02112 0.02142 0.02156 0.02164 0.02197 Eigenvalues --- 0.02212 0.02223 0.02246 0.02256 0.02384 Eigenvalues --- 0.02462 0.02523 0.02545 0.02595 0.02785 Eigenvalues --- 0.03133 0.03454 0.04969 0.05367 0.05466 Eigenvalues --- 0.05773 0.05923 0.06529 0.06855 0.07281 Eigenvalues --- 0.07881 0.08251 0.09232 0.10109 0.12088 Eigenvalues --- 0.13097 0.15040 0.15851 0.15909 0.15959 Eigenvalues --- 0.15978 0.16001 0.16009 0.16015 0.16120 Eigenvalues --- 0.16577 0.17703 0.19089 0.20470 0.20808 Eigenvalues --- 0.22025 0.22607 0.22863 0.22950 0.23834 Eigenvalues --- 0.24002 0.24270 0.24624 0.24681 0.25011 Eigenvalues --- 0.25056 0.25443 0.25596 0.26005 0.28182 Eigenvalues --- 0.29251 0.29931 0.30439 0.30944 0.32414 Eigenvalues --- 0.33257 0.34067 0.34354 0.34797 0.34992 Eigenvalues --- 0.35146 0.35174 0.35277 0.35382 0.35412 Eigenvalues --- 0.35440 0.35465 0.35631 0.35688 0.35782 Eigenvalues --- 0.35996 0.36169 0.36757 0.40434 0.41963 Eigenvalues --- 0.42238 0.42556 0.44222 0.45823 0.46537 Eigenvalues --- 0.46625 0.47795 0.48202 0.49065 0.50341 Eigenvalues --- 0.50903 0.51292 0.51809 0.52407 0.53545 Eigenvalues --- 0.54861 0.56483 0.56882 0.58210 0.61089 Eigenvalues --- 0.64524 0.68289 1.28412 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 79 78 77 76 75 74 73 72 71 70 RFO step: Lambda=-2.95996923D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.89481778D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002471 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29304 0.00000 0.00000 0.00000 0.00000 3.29304 R2 3.24018 -0.00000 0.00000 -0.00000 -0.00000 3.24018 R3 2.53678 -0.00000 0.00000 0.00000 0.00000 2.53678 R4 2.55221 0.00000 0.00000 0.00000 0.00000 2.55221 R5 1.84800 -0.00000 0.00000 0.00000 0.00000 1.84800 R6 2.60080 -0.00000 0.00000 -0.00000 -0.00000 2.60080 R7 2.55997 0.00000 0.00000 0.00000 0.00000 2.55997 R8 2.49910 0.00000 0.00000 0.00000 0.00000 2.49910 R9 2.55995 -0.00000 0.00000 0.00000 0.00000 2.55995 R10 2.49648 -0.00000 0.00000 -0.00000 -0.00000 2.49648 R11 2.53354 -0.00000 0.00000 -0.00000 -0.00000 2.53354 R12 2.74557 -0.00000 0.00000 -0.00000 -0.00000 2.74557 R13 2.45942 0.00000 0.00000 -0.00000 -0.00000 2.45942 R14 2.60205 0.00000 0.00000 -0.00000 -0.00000 2.60205 R15 2.19169 0.00000 0.00000 0.00000 0.00000 2.19169 R16 2.04129 0.00000 0.00000 0.00000 0.00000 2.04129 R17 2.04008 0.00000 0.00000 -0.00000 -0.00000 2.04008 R18 2.86815 -0.00000 0.00000 0.00000 0.00000 2.86815 R19 2.05300 -0.00000 0.00000 -0.00000 -0.00000 2.05300 R20 2.06547 0.00000 0.00000 0.00000 0.00000 2.06547 R21 2.96815 0.00000 0.00000 0.00000 0.00000 2.96816 R22 2.77704 0.00000 0.00000 -0.00000 -0.00000 2.77703 R23 2.79643 0.00000 0.00000 -0.00000 -0.00000 2.79643 R24 2.77796 -0.00000 0.00000 -0.00000 -0.00000 2.77796 R25 2.99340 0.00000 0.00000 0.00000 0.00000 2.99340 R26 2.54433 0.00000 0.00000 0.00000 0.00000 2.54433 R27 2.04475 0.00000 0.00000 0.00000 0.00000 2.04475 R28 2.73856 0.00000 0.00000 -0.00000 -0.00000 2.73856 R29 2.55135 -0.00000 0.00000 0.00000 0.00000 2.55135 R30 2.05689 0.00000 0.00000 0.00000 0.00000 2.05689 R31 2.52421 -0.00000 0.00000 0.00000 0.00000 2.52421 R32 2.79142 0.00000 0.00000 0.00000 0.00000 2.79142 R33 2.05062 0.00000 0.00000 0.00000 0.00000 2.05062 R34 2.58393 -0.00000 0.00000 -0.00000 -0.00000 2.58393 R35 2.04105 -0.00000 0.00000 0.00000 0.00000 2.04105 R36 2.78904 0.00000 0.00000 -0.00000 -0.00000 2.78904 R37 2.64643 0.00000 0.00000 -0.00000 -0.00000 2.64643 R38 2.64541 0.00000 0.00000 -0.00000 -0.00000 2.64541 R39 2.61821 -0.00000 0.00000 0.00000 0.00000 2.61821 R40 2.04914 0.00000 0.00000 0.00000 0.00000 2.04914 R41 2.64493 -0.00000 0.00000 -0.00000 -0.00000 2.64493 R42 2.04840 -0.00000 0.00000 -0.00000 -0.00000 2.04840 R43 2.64376 -0.00000 0.00000 -0.00000 -0.00000 2.64376 R44 2.71260 -0.00000 0.00000 -0.00000 -0.00000 2.71260 R45 2.61927 -0.00000 0.00000 0.00000 0.00000 2.61927 R46 2.04860 -0.00000 0.00000 -0.00000 -0.00000 2.04860 R47 2.04722 0.00000 0.00000 0.00000 0.00000 2.04722 A1 1.55382 0.00000 0.00000 -0.00000 -0.00000 1.55382 A2 1.86579 -0.00000 0.00000 0.00000 0.00000 1.86579 A3 1.79398 0.00000 0.00000 -0.00000 -0.00000 1.79398 A4 1.79334 0.00000 0.00000 0.00000 0.00000 1.79334 A5 1.90975 0.00000 0.00000 -0.00000 -0.00000 1.90975 A6 2.09552 -0.00000 0.00000 -0.00000 -0.00000 2.09552 A7 2.27767 0.00000 0.00000 0.00000 0.00000 2.27767 A8 1.94989 -0.00000 0.00000 -0.00000 -0.00000 1.94989 A9 2.00092 -0.00000 0.00000 0.00000 0.00000 2.00092 A10 2.15845 0.00000 0.00000 -0.00000 -0.00000 2.15845 A11 2.12382 0.00000 0.00000 0.00000 0.00000 2.12382 A12 1.92676 -0.00000 0.00000 0.00000 0.00000 1.92676 A13 2.21229 0.00000 0.00000 -0.00000 -0.00000 2.21229 A14 2.14413 -0.00000 0.00000 0.00000 0.00000 2.14413 A15 1.92572 -0.00000 0.00000 -0.00000 -0.00000 1.92572 A16 1.88882 0.00000 0.00000 0.00000 0.00000 1.88882 A17 1.90501 0.00000 0.00000 -0.00000 -0.00000 1.90501 A18 1.96050 -0.00000 0.00000 -0.00000 -0.00000 1.96050 A19 1.87661 0.00000 0.00000 0.00000 0.00000 1.87661 A20 1.90664 -0.00000 0.00000 0.00000 0.00000 1.90664 A21 1.97503 0.00000 0.00000 0.00000 0.00000 1.97503 A22 2.00789 0.00000 0.00000 0.00000 0.00000 2.00789 A23 2.00664 -0.00000 0.00000 0.00000 0.00000 2.00664 A24 2.11579 -0.00000 0.00000 -0.00000 -0.00000 2.11579 A25 2.11004 0.00000 0.00000 0.00000 0.00000 2.11004 A26 2.02853 0.00000 0.00000 -0.00000 -0.00000 2.02853 A27 2.16575 -0.00000 0.00000 -0.00000 -0.00000 2.16575 A28 1.94870 0.00000 0.00000 0.00000 0.00000 1.94870 A29 2.07590 -0.00000 0.00000 -0.00000 -0.00000 2.07590 A30 2.09365 0.00000 0.00000 0.00000 0.00000 2.09365 A31 2.09916 -0.00000 0.00000 0.00000 0.00000 2.09916 A32 2.08197 0.00000 0.00000 0.00000 0.00000 2.08197 A33 2.10193 0.00000 0.00000 -0.00000 -0.00000 2.10193 A34 2.10913 0.00000 0.00000 -0.00000 -0.00000 2.10913 A35 2.07591 -0.00000 0.00000 0.00000 0.00000 2.07591 A36 2.08196 0.00000 0.00000 0.00000 0.00000 2.08196 A37 2.03346 0.00000 0.00000 0.00000 0.00000 2.03346 A38 2.06421 -0.00000 0.00000 -0.00000 -0.00000 2.06421 A39 2.16992 -0.00000 0.00000 -0.00000 -0.00000 2.16991 A40 2.13159 -0.00000 0.00000 -0.00000 -0.00000 2.13159 A41 2.06231 -0.00000 0.00000 -0.00000 -0.00000 2.06231 A42 2.11704 -0.00000 0.00000 -0.00000 -0.00000 2.11704 A43 2.09820 0.00000 0.00000 0.00000 0.00000 2.09820 A44 2.19272 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2.10200 A63 2.07341 0.00000 0.00000 0.00000 0.00000 2.07341 A64 2.08894 0.00000 0.00000 0.00000 0.00000 2.08894 A65 2.09960 -0.00000 0.00000 -0.00000 -0.00000 2.09960 A66 2.09463 0.00000 0.00000 -0.00000 -0.00000 2.09463 A67 2.09625 0.00000 0.00000 0.00000 0.00000 2.09625 A68 2.09265 -0.00000 0.00000 -0.00000 -0.00000 2.09265 A69 2.09428 -0.00000 0.00000 0.00000 0.00000 2.09428 A70 2.08913 0.00000 0.00000 -0.00000 -0.00000 2.08913 A71 2.09442 0.00000 0.00000 0.00000 0.00000 2.09442 A72 2.09963 -0.00000 0.00000 0.00000 0.00000 2.09963 A73 2.10754 -0.00000 0.00000 -0.00000 -0.00000 2.10754 A74 2.07912 0.00000 0.00000 -0.00000 -0.00000 2.07912 A75 2.09653 0.00000 0.00000 0.00000 0.00000 2.09653 A76 3.14130 -0.00000 0.00000 -0.00000 -0.00000 3.14130 A77 3.14161 -0.00000 0.00000 -0.00000 -0.00000 3.14161 D1 0.00755 -0.00000 0.00000 -0.00000 -0.00000 0.00755 D2 3.13403 -0.00000 0.00000 -0.00000 -0.00000 3.13403 D3 -0.00857 0.00000 0.00000 0.00000 0.00000 -0.00857 D4 3.12222 0.00000 0.00000 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D23 2.27310 -0.00000 0.00000 -0.00002 -0.00002 2.27308 D24 0.12167 -0.00000 0.00000 -0.00002 -0.00002 0.12165 D25 -1.95160 -0.00000 0.00000 -0.00002 -0.00002 -1.95162 D26 -0.00427 0.00000 0.00000 0.00000 0.00000 -0.00427 D27 -3.13171 0.00000 0.00000 0.00000 0.00000 -3.13171 D28 -0.00262 0.00000 0.00000 -0.00000 -0.00000 -0.00262 D29 -3.13488 0.00000 0.00000 0.00000 0.00000 -3.13488 D30 1.17193 0.00000 0.00000 -0.00000 -0.00000 1.17193 D31 -1.32245 0.00000 0.00000 -0.00000 -0.00000 -1.32245 D32 -2.62783 0.00000 0.00000 0.00000 0.00000 -2.62783 D33 -3.00211 -0.00000 0.00000 -0.00000 -0.00000 -3.00211 D34 0.78669 -0.00000 0.00000 -0.00000 -0.00000 0.78669 D35 -0.51870 0.00000 0.00000 0.00000 0.00000 -0.51869 D36 -0.90393 -0.00000 0.00000 -0.00000 -0.00000 -0.90393 D37 2.88488 -0.00000 0.00000 -0.00000 -0.00000 2.88488 D38 1.57949 0.00000 0.00000 0.00000 0.00000 1.57949 D39 -0.03445 -0.00000 0.00000 0.00000 0.00000 -0.03445 D40 -2.58444 -0.00000 0.00000 0.00000 0.00000 -2.58444 D41 2.44869 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-0.00001 -0.00001 -0.22433 D60 -2.56577 0.00000 0.00000 -0.00000 -0.00000 -2.56577 D61 2.28271 0.00000 0.00000 0.00000 0.00000 2.28271 D62 -0.05874 0.00000 0.00000 0.00000 0.00000 -0.05874 D63 3.13203 -0.00000 0.00000 -0.00000 -0.00000 3.13203 D64 -0.20393 0.00000 0.00000 -0.00000 -0.00000 -0.20394 D65 -0.02665 -0.00000 0.00000 -0.00000 -0.00000 -0.02665 D66 2.92057 0.00000 0.00000 -0.00000 -0.00000 2.92057 D67 -2.83768 0.00000 0.00000 -0.00000 -0.00000 -2.83769 D68 0.48450 -0.00000 0.00000 -0.00001 -0.00001 0.48449 D69 0.49456 -0.00000 0.00000 -0.00000 -0.00000 0.49456 D70 -2.46644 -0.00000 0.00000 -0.00001 -0.00001 -2.46645 D71 -0.25982 0.00000 0.00000 0.00000 0.00000 -0.25981 D72 2.68904 0.00000 0.00000 0.00000 0.00000 2.68904 D73 2.77081 0.00000 0.00000 0.00001 0.00001 2.77082 D74 -0.25483 0.00000 0.00000 0.00001 0.00001 -0.25482 D75 -0.06911 0.00000 0.00000 0.00002 0.00002 -0.06908 D76 3.05656 0.00000 0.00000 0.00002 0.00002 3.05658 D77 1.26327 0.00000 0.00000 0.00002 0.00002 1.26329 D78 -1.89425 0.00000 0.00000 0.00002 0.00002 -1.89423 D79 -2.68463 0.00000 0.00000 0.00002 0.00002 -2.68461 D80 0.44103 0.00000 0.00000 0.00002 0.00002 0.44105 D81 0.00825 -0.00000 0.00000 -0.00000 -0.00000 0.00825 D82 3.13969 -0.00000 0.00000 -0.00000 -0.00000 3.13969 D83 -3.12139 0.00000 0.00000 0.00000 0.00000 -3.12139 D84 0.01005 0.00000 0.00000 0.00000 0.00000 0.01005 D85 -2.95310 0.00000 0.00000 0.00002 0.00002 -2.95308 D86 0.18896 0.00000 0.00000 0.00002 0.00002 0.18898 D87 0.19907 0.00000 0.00000 0.00002 0.00002 0.19909 D88 -2.94205 0.00000 0.00000 0.00002 0.00002 -2.94204 D89 -3.13228 0.00000 0.00000 0.00000 0.00000 -3.13228 D90 0.02182 0.00000 0.00000 0.00000 0.00000 0.02182 D91 0.00885 -0.00000 0.00000 0.00000 0.00000 0.00885 D92 -3.12023 0.00000 0.00000 0.00000 0.00000 -3.12023 D93 3.13425 -0.00000 0.00000 -0.00000 -0.00000 3.13425 D94 -0.00632 -0.00000 0.00000 -0.00000 -0.00000 -0.00632 D95 -0.00689 -0.00000 0.00000 -0.00000 -0.00000 -0.00689 D96 3.13573 0.00000 0.00000 -0.00000 -0.00000 3.13573 D97 -0.00478 0.00000 0.00000 0.00000 0.00000 -0.00478 D98 -3.14010 0.00000 0.00000 0.00000 0.00000 -3.14010 D99 3.12451 0.00000 0.00000 -0.00000 -0.00000 3.12450 D100 -0.01082 -0.00000 0.00000 -0.00000 -0.00000 -0.01082 D101 -0.00135 -0.00000 0.00000 -0.00000 -0.00000 -0.00135 D102 -3.13954 -0.00000 0.00000 -0.00000 -0.00000 -3.13954 D103 3.13399 -0.00000 0.00000 -0.00000 -0.00000 3.13399 D104 -0.00420 -0.00000 0.00000 -0.00000 -0.00000 -0.00420 D105 0.00328 -0.00000 0.00000 0.00000 0.00000 0.00328 D106 -3.14003 -0.00000 0.00000 0.00000 0.00000 -3.14003 D107 3.14146 -0.00000 0.00000 -0.00000 -0.00000 3.14146 D108 -0.00185 -0.00000 0.00000 -0.00000 -0.00000 -0.00185 D109 0.00090 0.00000 0.00000 0.00000 0.00000 0.00090 D110 3.14146 -0.00000 0.00000 0.00000 0.00000 3.14146 D111 -3.13897 0.00000 0.00000 0.00000 0.00000 -3.13897 D112 0.00159 -0.00000 0.00000 0.00000 0.00000 0.00159 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000123 0.000006 NO RMS Displacement 0.000025 0.000004 NO Predicted change in Energy=-1.287750D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.698701 5.255583 7.297054 2 9 0 -1.098345 8.020927 3.889325 3 9 0 3.916425 9.708263 4.006346 4 8 0 3.114778 5.639107 4.848430 5 1 0 3.293399 5.419490 3.912382 6 7 0 5.245535 7.458533 0.932329 7 7 0 4.379126 6.034008 2.446585 8 7 0 4.970307 7.082071 3.068834 9 7 0 2.057566 7.509871 8.469821 10 7 0 -0.507804 9.397723 15.390428 11 6 0 4.568079 6.309418 1.168422 12 6 0 5.475822 7.918178 2.150776 13 6 0 4.955350 7.170334 4.518967 14 6 0 3.553398 6.928316 5.047689 15 6 0 2.441501 8.032683 4.942355 16 6 0 1.081366 7.560715 4.600142 17 6 0 0.136015 8.437720 4.212890 18 6 0 0.376414 9.857435 4.376441 19 6 0 1.664999 10.258652 4.339142 20 6 0 2.680490 9.398549 4.454207 21 6 0 3.101116 7.551009 6.299589 22 6 0 2.320500 6.882241 7.360423 23 6 0 1.044271 5.475788 8.866510 24 6 0 1.333901 6.725471 9.339879 25 6 0 0.939469 7.282813 10.648338 26 6 0 0.403431 6.470786 11.655550 27 6 0 0.027354 7.009765 12.875253 28 6 0 0.189701 8.380499 13.107010 29 6 0 0.730787 9.201262 12.111611 30 6 0 1.101323 8.651359 10.894457 31 6 0 -0.196047 8.943304 14.369925 32 1 0 4.204343 5.657455 0.387731 33 1 0 5.989671 8.831451 2.410289 34 1 0 0.851253 6.506437 4.679792 35 1 0 -0.454186 10.488502 4.687239 36 1 0 3.741270 8.326352 6.707731 37 1 0 0.481699 4.685443 9.341307 38 1 0 0.286246 5.404466 11.497259 39 1 0 -0.385480 6.374019 13.650091 40 1 0 0.857122 10.262480 12.293464 41 1 0 1.520890 9.280585 10.118786 42 1 0 5.341405 8.145011 4.803974 43 1 0 5.601837 6.391925 4.932228 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.204153 0.000000 3 F 5.964346 5.292325 0.000000 4 O 2.854492 4.933899 4.231995 0.000000 5 H 3.745121 5.104450 4.334809 0.977917 0.000000 6 N 7.612013 7.021746 4.034526 4.815214 4.104784 7 N 5.596220 6.002669 4.018345 2.742878 1.924837 8 N 5.649541 6.195417 2.981020 2.948236 2.507543 9 N 2.566317 5.585865 5.311393 4.210930 5.164032 10 N 9.355677 11.598261 12.217510 11.763674 12.728748 11 C 6.848652 6.514671 4.475557 4.012961 3.153743 12 C 6.916663 6.800939 3.013182 4.248062 3.756284 13 C 4.689329 6.145501 2.789844 2.416797 2.489073 14 C 3.361187 4.916739 2.990701 1.376282 1.906063 15 C 3.715999 3.693172 2.420554 2.488239 2.935192 16 C 3.601121 2.338417 3.605845 2.808735 3.154512 17 C 4.698941 1.342407 3.993549 4.136324 4.378251 18 C 5.608517 2.405194 3.562429 5.051308 5.330995 19 C 5.812149 3.584105 2.341495 4.868412 5.123602 20 C 5.119556 4.061591 1.350569 3.804921 4.062282 21 C 2.868917 4.864737 3.252297 2.400295 3.206103 22 C 1.742603 5.003361 4.667249 2.913138 3.869775 23 C 1.714631 5.986727 7.055800 4.523122 5.441059 24 C 2.542986 6.107582 6.634233 4.952254 5.916328 25 C 3.989636 7.098010 7.672101 6.408797 7.374690 26 C 4.706477 8.060553 9.018465 7.374278 8.331494 27 C 6.081682 9.112439 10.053073 8.708661 9.671043 28 C 6.767404 9.314186 9.923382 9.180166 10.146018 29 C 6.299619 8.505580 8.723569 8.433633 9.385954 30 C 4.982917 7.369386 7.515845 7.048554 7.999972 31 C 8.198466 10.559729 11.175927 10.608400 11.573837 32 H 7.360604 6.779798 5.439331 4.591876 3.648234 33 H 7.421572 7.285909 2.759447 4.939697 4.600831 34 H 3.022063 2.592190 4.483358 2.429865 2.781087 35 H 6.231332 2.672178 4.491618 6.023299 6.351353 36 H 3.734838 5.608794 3.039382 3.327279 4.057637 37 H 2.446451 6.583775 8.092458 5.294197 6.157735 38 H 4.433837 8.163554 9.370947 7.229286 8.159262 39 H 6.779070 9.924366 11.073635 9.500587 10.453146 40 H 7.123299 8.915042 8.851148 9.049925 9.981610 41 H 4.918783 6.874104 6.579013 6.601325 7.521256 42 H 5.275750 6.505563 2.260650 3.352521 3.523880 43 H 4.702993 6.973789 3.833533 2.599850 2.704553 6 7 8 9 10 6 N 0.000000 7 N 2.252311 0.000000 8 N 2.186807 1.354668 0.000000 9 N 8.184104 6.621721 6.151239 0.000000 10 N 15.681135 14.238670 13.681872 7.618393 0.000000 11 C 1.354677 1.321081 2.090537 7.813718 15.413230 12 C 1.322467 2.200077 1.340690 7.195937 14.604151 13 C 3.609881 2.432702 1.452894 4.911383 12.369154 14 C 4.481143 2.871821 2.438676 3.779776 11.382600 15 C 4.926719 3.738711 3.287644 3.586608 10.941845 16 C 5.550099 4.224199 4.206883 3.991236 11.060304 17 C 6.150453 5.186680 5.149468 4.761798 11.237147 18 C 6.428451 5.862136 5.524159 5.009300 11.058982 19 C 5.680430 5.366178 4.757038 4.977189 11.295716 20 C 4.769355 4.270368 3.539575 4.481103 11.391494 21 C 5.780533 4.333617 3.761855 2.408443 9.953794 22 C 7.085784 5.394742 5.047688 1.301468 8.877383 23 C 9.194189 7.255915 7.183798 2.306865 7.768656 24 C 9.301890 7.567629 7.257866 1.376944 6.866000 25 C 10.628919 8.981064 8.587016 2.459194 5.390256 26 C 11.807162 10.040018 9.744831 3.736941 4.831834 27 C 13.040868 11.342272 10.981980 4.876443 3.509250 28 C 13.214928 11.691961 11.193975 5.074488 2.595237 29 C 12.181806 10.805304 10.209619 4.228922 3.510463 30 C 10.855475 9.431917 8.869729 2.845392 4.833229 31 C 14.573412 13.098177 12.564635 6.476475 1.159791 32 H 2.150476 2.100291 3.131220 8.565061 16.163998 33 H 2.150119 3.228136 2.129111 7.343429 14.526591 34 H 5.853177 4.201939 4.460173 4.101998 11.176954 35 H 7.467723 6.944347 6.606674 5.430384 10.758761 36 H 6.030854 4.880479 4.037368 2.570303 9.725826 37 H 10.054604 8.034037 8.076840 3.349663 7.731530 38 H 11.850379 9.953024 9.787397 4.090928 5.633239 39 H 13.950841 12.179312 11.880606 5.838993 3.490919 40 H 12.497827 11.280316 10.589009 4.861910 3.493138 41 H 10.078881 8.807522 8.150691 2.478413 5.649738 42 H 3.933202 3.307506 2.068397 4.962402 12.159586 43 H 4.154973 2.793126 2.085036 5.130909 12.479442 11 12 13 14 15 11 C 0.000000 12 C 2.092157 0.000000 13 C 3.480992 2.537418 0.000000 14 C 4.057255 3.614920 1.517758 0.000000 15 C 4.662032 4.124697 2.691160 1.570681 0.000000 16 C 5.049714 5.043651 3.894450 2.590593 1.479808 17 C 5.782875 5.747675 4.992588 3.828015 2.451823 18 C 6.360021 5.892221 5.311072 4.373047 2.813283 19 C 5.837618 4.978869 4.516243 3.893486 2.433466 20 C 4.888978 3.912950 3.184984 2.686306 1.470031 21 C 5.479269 4.794443 2.598790 1.469543 1.584041 22 C 6.612156 6.178159 3.885783 2.621240 2.680525 23 C 8.507215 8.408626 6.088444 4.794679 4.887633 24 C 8.798051 8.382199 6.045990 4.836342 4.719513 25 C 10.197211 9.653535 7.328652 6.190764 5.947828 26 C 11.284954 10.870364 8.493536 7.334538 7.187506 27 C 12.576111 12.063392 9.702497 8.585475 8.354959 28 C 12.883689 12.173573 9.895978 8.853019 8.476625 29 C 11.951608 11.107650 8.922995 7.939295 7.462597 30 C 10.587674 9.804374 7.595646 6.570103 6.132403 31 C 14.279843 13.510314 11.257073 10.248053 9.831834 32 H 1.080203 3.136216 4.463174 4.873810 5.430830 33 H 3.150208 1.079563 2.876743 4.063647 4.431579 34 H 5.116965 5.456699 4.160557 2.759514 2.219742 35 H 7.420914 6.942997 6.348357 5.372671 3.805409 36 H 5.952779 4.892966 2.757002 2.178427 2.211831 37 H 9.280724 9.332501 7.031586 5.735937 5.864778 38 H 11.217749 10.982131 8.579941 7.388732 7.383727 39 H 13.428849 12.998982 10.608299 9.477517 9.304175 40 H 12.375963 11.388690 9.316633 8.419490 7.843537 41 H 9.910711 8.999268 6.899757 5.948133 5.403723 42 H 4.145440 2.666268 1.086398 2.176399 2.905376 43 H 3.904062 3.175186 1.093001 2.120648 3.560887 16 17 18 19 20 16 C 0.000000 17 C 1.346399 0.000000 18 C 2.412866 1.449183 0.000000 19 C 2.772654 2.381075 1.350117 0.000000 20 C 2.440518 2.730527 2.350615 1.335755 0.000000 21 C 2.639622 3.732612 4.054886 3.638285 2.644950 22 C 3.100795 4.135028 4.640625 4.577988 3.861022 23 C 4.748704 5.590541 6.309166 6.614994 6.126473 24 C 4.819389 5.536492 5.946570 6.131913 5.729610 25 C 6.056240 6.587438 6.803117 7.013413 6.773090 26 C 7.171215 7.702826 8.028421 8.334825 8.100378 27 C 8.360140 8.779943 8.969998 9.279135 9.146553 28 C 8.592666 8.894466 8.856581 9.087325 9.061536 29 C 7.696523 7.957798 7.771036 7.899500 7.904182 30 C 6.388138 6.754317 6.668181 6.772982 6.672996 31 C 9.949472 10.175030 10.051520 10.286410 10.334562 32 H 5.578511 6.238029 6.942815 6.575175 5.731853 33 H 5.522833 6.137563 6.035483 4.945722 3.930634 34 H 1.082034 2.111733 3.398041 3.854522 3.429476 35 H 3.307181 2.186105 1.088457 2.159849 3.326935 36 H 3.478969 4.385715 4.370513 3.695254 2.711684 37 H 5.577225 6.363941 7.170110 7.581722 7.136651 38 H 7.269928 7.892099 8.398995 8.758009 8.443321 39 H 9.244537 9.674275 9.935555 10.295077 10.154419 40 H 8.157023 8.315373 7.941939 7.995244 8.094751 41 H 5.797117 6.124370 5.883630 5.863588 5.783255 42 H 4.304751 5.247012 5.269375 4.266089 2.962121 43 H 4.680920 5.880300 6.294737 5.549957 4.219308 21 22 23 24 25 21 C 0.000000 22 C 1.477153 0.000000 23 C 3.889246 2.423874 0.000000 24 C 3.612191 2.217250 1.367359 0.000000 25 C 4.863771 3.588605 2.539928 1.475897 0.000000 26 C 6.093497 4.721500 3.029760 2.508580 1.400429 27 C 7.278758 5.973954 4.411035 3.779783 2.421912 28 C 7.450193 6.309385 5.210516 4.270783 2.795019 29 C 6.490100 5.520764 4.950567 3.765075 2.421810 30 C 5.130571 4.135888 3.768299 2.485931 1.399889 31 C 8.828369 7.727490 6.621906 5.706215 4.230465 32 H 6.304975 7.325804 9.050345 9.461556 10.889501 33 H 5.010981 6.462667 8.797740 8.609910 9.786126 34 H 2.962559 3.079886 4.316028 4.690131 6.019475 35 H 4.885562 5.277303 6.696192 6.245376 6.910385 36 H 1.085143 2.128392 4.478822 3.909789 4.946458 37 H 4.932024 3.482960 1.080076 2.210874 2.943504 38 H 6.288634 4.841014 2.738710 2.738051 2.162303 39 H 8.220191 6.865897 5.072836 4.653786 3.404691 40 H 6.950837 6.156492 5.889947 4.632647 3.404650 41 H 4.480493 3.741657 4.033837 2.677736 2.146991 42 H 2.758368 4.154021 6.488012 6.216881 7.367293 43 H 3.076809 4.111413 6.090097 6.144421 7.430025 26 27 28 29 30 26 C 0.000000 27 C 1.385499 0.000000 28 C 2.408199 1.399635 0.000000 29 C 2.787589 2.425000 1.399015 0.000000 30 C 2.412719 2.787793 2.408279 1.386057 0.000000 31 C 3.720289 2.454083 1.435446 2.454699 3.721193 32 H 11.919404 13.236849 13.612948 12.730810 11.357090 33 H 11.056838 12.181266 12.176323 11.041207 9.793339 34 H 6.990208 8.252135 8.658392 7.906233 6.579155 35 H 8.089185 8.909381 8.703494 7.627742 6.657647 36 H 6.250216 7.318804 7.318971 6.247430 4.960204 37 H 2.923918 4.254137 5.283864 5.303701 4.304033 38 H 1.084356 2.131403 3.384877 3.871783 3.401476 39 H 2.147077 1.083965 2.156788 3.406798 3.871741 40 H 3.871656 3.406926 2.156191 1.084074 2.147689 41 H 3.391951 3.871096 3.392890 2.145206 1.083341 42 H 8.609919 9.730029 9.774247 8.704885 7.438324 43 H 8.498982 9.723591 10.003634 9.119377 7.804348 31 32 33 34 35 31 C 0.000000 32 H 15.022050 0.000000 33 H 13.465085 4.165620 0.000000 34 H 10.046583 5.512329 6.079447 0.000000 35 H 9.808602 7.970363 7.032327 4.190594 0.000000 36 H 8.636683 6.876035 4.876314 3.972005 5.134115 37 H 6.623875 9.745225 9.775794 5.018198 7.497448 38 H 4.583469 11.782915 11.262607 6.929028 8.530653 39 H 2.674933 14.052407 13.153504 9.056120 9.862374 40 H 2.676019 13.196842 11.228003 8.489753 7.721741 41 H 4.597153 10.724804 8.921471 6.142228 5.904379 42 H 11.081880 5.194617 2.573165 4.781402 6.252556 43 H 11.366403 4.810914 3.530139 4.758664 7.315558 36 37 38 39 40 36 H 0.000000 37 H 5.551283 0.000000 38 H 6.588944 2.281079 0.000000 39 H 8.308913 4.708387 2.454778 0.000000 40 H 6.577789 6.321354 4.955820 4.301700 0.000000 41 H 4.180423 4.774905 4.295211 4.955047 2.476678 42 H 2.493513 7.494848 8.824131 10.685851 8.982479 43 H 3.218094 6.969065 8.504717 10.575888 9.575036 41 42 43 41 H 0.000000 42 H 6.643273 0.000000 43 H 7.204086 1.776959 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3249934 0.0642615 0.0618947 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.0096394424 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2862.9755183377 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ 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-94797.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= 36561243. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 891. Iteration 1 A*A^-1 deviation from orthogonality is 1.67D-15 for 2116 371. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 891. Iteration 1 A^-1*A deviation from orthogonality is 2.20D-15 for 2452 2231. Error on total polarization charges = 0.00838 SCF Done: E(RwB97XD) = -1754.31092692 A.U. after 3 cycles NFock= 3 Conv=0.84D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001540 -0.000000191 0.000000040 2 9 -0.000000271 -0.000002449 -0.000000215 3 9 -0.000001298 0.000001098 -0.000000088 4 8 0.000001423 0.000000499 0.000000194 5 1 0.000001654 0.000000622 0.000000143 6 7 0.000000451 0.000001648 0.000000401 7 7 0.000000978 0.000001167 0.000000110 8 7 0.000000608 0.000001780 0.000000236 9 7 0.000000163 -0.000000075 -0.000000007 10 7 -0.000001550 -0.000001426 -0.000000229 11 6 0.000001285 0.000001491 0.000000026 12 6 -0.000000038 0.000002267 -0.000000250 13 6 0.000000362 0.000001777 0.000000305 14 6 0.000000551 0.000001237 0.000000170 15 6 -0.000000416 -0.000000269 0.000000000 16 6 0.000000152 -0.000000797 -0.000000110 17 6 -0.000000198 -0.000001663 -0.000000099 18 6 -0.000001607 -0.000001254 -0.000000164 19 6 -0.000001919 -0.000000511 -0.000000162 20 6 -0.000001009 0.000000112 0.000000020 21 6 -0.000000051 0.000000672 0.000000030 22 6 0.000000549 0.000000202 0.000000008 23 6 0.000001269 -0.000000759 0.000000122 24 6 0.000000522 -0.000000389 0.000000024 25 6 0.000000020 -0.000000709 -0.000000043 26 6 0.000000492 -0.000001001 -0.000000007 27 6 0.000000062 -0.000001399 -0.000000155 28 6 -0.000000766 -0.000000991 -0.000000142 29 6 -0.000001156 -0.000000659 -0.000000283 30 6 -0.000000862 -0.000000428 -0.000000080 31 6 -0.000001367 -0.000001171 0.000000006 32 1 0.000001641 0.000001060 0.000000263 33 1 -0.000000652 0.000002356 0.000000108 34 1 0.000000881 -0.000000948 -0.000000028 35 1 -0.000001884 -0.000001988 -0.000000246 36 1 -0.000000551 0.000001058 -0.000000003 37 1 0.000001904 -0.000001038 0.000000100 38 1 0.000001246 -0.000001013 0.000000011 39 1 0.000000492 -0.000001405 -0.000000051 40 1 -0.000002004 -0.000000622 -0.000000156 41 1 -0.000001269 -0.000000305 -0.000000059 42 1 -0.000000264 0.000002100 0.000000093 43 1 0.000000886 0.000002313 0.000000170 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002449 RMS 0.000000961 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000493 RMS 0.000000137 Search for a local minimum. Step number 80 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 80 DE= -7.73D-12 DEPred=-1.29D-11 R= 6.00D-01 Trust test= 6.00D-01 RLast= 9.36D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 -1 0 0 0 -1 0 -1 0 ITU= -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 ITU= -1 0 0 -1 0 -1 -1 -1 -1 0 -1 -1 0 -1 -1 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 -1 1 0 Eigenvalues --- 0.00120 0.00195 0.00355 0.00955 0.01152 Eigenvalues --- 0.01236 0.01541 0.01594 0.01667 0.01814 Eigenvalues --- 0.01861 0.01970 0.01993 0.02043 0.02102 Eigenvalues --- 0.02121 0.02151 0.02161 0.02164 0.02197 Eigenvalues --- 0.02213 0.02223 0.02249 0.02262 0.02387 Eigenvalues --- 0.02469 0.02526 0.02544 0.02602 0.02762 Eigenvalues --- 0.03197 0.03460 0.05043 0.05287 0.05669 Eigenvalues --- 0.05951 0.06131 0.06617 0.07064 0.07359 Eigenvalues --- 0.07950 0.08269 0.09231 0.10211 0.12140 Eigenvalues --- 0.13061 0.15240 0.15847 0.15904 0.15959 Eigenvalues --- 0.15990 0.16002 0.16010 0.16027 0.16118 Eigenvalues --- 0.16631 0.17870 0.19133 0.20399 0.20817 Eigenvalues --- 0.22017 0.22658 0.22835 0.22973 0.23822 Eigenvalues --- 0.24006 0.24277 0.24637 0.24776 0.24990 Eigenvalues --- 0.25049 0.25389 0.25554 0.26005 0.28150 Eigenvalues --- 0.29334 0.30201 0.30636 0.31289 0.32483 Eigenvalues --- 0.33233 0.34104 0.34395 0.34862 0.34995 Eigenvalues --- 0.35134 0.35191 0.35277 0.35374 0.35411 Eigenvalues --- 0.35435 0.35451 0.35626 0.35700 0.35787 Eigenvalues --- 0.35996 0.36173 0.36774 0.40373 0.41973 Eigenvalues --- 0.42244 0.42559 0.44509 0.45829 0.46618 Eigenvalues --- 0.46748 0.47934 0.48328 0.49160 0.50352 Eigenvalues --- 0.50911 0.51398 0.52130 0.52442 0.53710 Eigenvalues --- 0.54973 0.56454 0.56873 0.58291 0.61121 Eigenvalues --- 0.64560 0.68411 1.28376 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 80 79 78 77 76 75 74 73 72 71 RFO step: Lambda=-4.50842390D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.19261 0.80739 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002485 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29304 -0.00000 -0.00000 -0.00000 -0.00000 3.29304 R2 3.24018 0.00000 0.00000 -0.00000 0.00000 3.24018 R3 2.53678 0.00000 -0.00000 -0.00000 -0.00000 2.53678 R4 2.55221 0.00000 -0.00000 0.00000 -0.00000 2.55221 R5 1.84800 0.00000 -0.00000 0.00000 -0.00000 1.84800 R6 2.60080 0.00000 0.00000 -0.00000 0.00000 2.60080 R7 2.55997 -0.00000 -0.00000 0.00000 -0.00000 2.55997 R8 2.49910 -0.00000 -0.00000 -0.00000 -0.00000 2.49910 R9 2.55995 0.00000 -0.00000 0.00000 0.00000 2.55995 R10 2.49648 0.00000 0.00000 -0.00000 0.00000 2.49648 R11 2.53354 0.00000 0.00000 0.00000 0.00000 2.53354 R12 2.74557 0.00000 0.00000 -0.00000 0.00000 2.74557 R13 2.45942 -0.00000 0.00000 0.00000 0.00000 2.45942 R14 2.60205 -0.00000 0.00000 -0.00000 0.00000 2.60205 R15 2.19169 -0.00000 -0.00000 0.00000 0.00000 2.19169 R16 2.04129 -0.00000 -0.00000 0.00000 -0.00000 2.04129 R17 2.04008 -0.00000 0.00000 -0.00000 -0.00000 2.04008 R18 2.86815 0.00000 -0.00000 0.00000 -0.00000 2.86815 R19 2.05300 0.00000 0.00000 -0.00000 -0.00000 2.05300 R20 2.06547 -0.00000 -0.00000 -0.00000 -0.00000 2.06547 R21 2.96816 -0.00000 -0.00000 0.00000 -0.00000 2.96816 R22 2.77703 -0.00000 0.00000 -0.00000 0.00000 2.77703 R23 2.79643 -0.00000 0.00000 -0.00000 0.00000 2.79643 R24 2.77796 -0.00000 0.00000 -0.00000 0.00000 2.77796 R25 2.99340 0.00000 -0.00000 0.00000 0.00000 2.99340 R26 2.54433 -0.00000 -0.00000 0.00000 -0.00000 2.54433 R27 2.04475 -0.00000 -0.00000 -0.00000 -0.00000 2.04475 R28 2.73856 -0.00000 0.00000 -0.00000 0.00000 2.73856 R29 2.55135 0.00000 -0.00000 0.00000 -0.00000 2.55135 R30 2.05689 -0.00000 -0.00000 0.00000 -0.00000 2.05689 R31 2.52421 0.00000 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-0.00185 0.00000 0.00000 -0.00000 0.00000 -0.00185 D109 0.00090 -0.00000 -0.00000 0.00000 -0.00000 0.00090 D110 3.14146 0.00000 -0.00000 0.00000 -0.00000 3.14146 D111 -3.13897 -0.00000 -0.00000 -0.00000 -0.00000 -3.13897 D112 0.00159 0.00000 -0.00000 -0.00000 -0.00000 0.00159 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000122 0.000006 NO RMS Displacement 0.000025 0.000004 NO Predicted change in Energy=-7.239980D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.698668 5.255599 7.297043 2 9 0 -1.098348 8.020901 3.889288 3 9 0 3.916409 9.708268 4.006337 4 8 0 3.114783 5.639109 4.848437 5 1 0 3.293409 5.419490 3.912391 6 7 0 5.245556 7.458530 0.932340 7 7 0 4.379141 6.034010 2.446597 8 7 0 4.970315 7.082078 3.068845 9 7 0 2.057558 7.509876 8.469821 10 7 0 -0.507760 9.397710 15.390452 11 6 0 4.568102 6.309415 1.168434 12 6 0 5.475833 7.918182 2.150787 13 6 0 4.955348 7.170347 4.518978 14 6 0 3.553394 6.928323 5.047691 15 6 0 2.441490 8.032681 4.942343 16 6 0 1.081361 7.560703 4.600120 17 6 0 0.136007 8.437702 4.212861 18 6 0 0.376395 9.857419 4.376414 19 6 0 1.664977 10.258643 4.339122 20 6 0 2.680474 9.398547 4.454194 21 6 0 3.101098 7.551019 6.299585 22 6 0 2.320482 6.882250 7.360419 23 6 0 1.044245 5.475800 8.866501 24 6 0 1.333889 6.725477 9.339877 25 6 0 0.939468 7.282815 10.648342 26 6 0 0.403411 6.470790 11.655545 27 6 0 0.027345 7.009766 12.875253 28 6 0 0.189723 8.380494 13.107024 29 6 0 0.730828 9.201254 12.111633 30 6 0 1.101352 8.651356 10.894474 31 6 0 -0.196013 8.943295 14.369944 32 1 0 4.204374 5.657447 0.387743 33 1 0 5.989678 8.831457 2.410300 34 1 0 0.851255 6.506424 4.679768 35 1 0 -0.454211 10.488481 4.687207 36 1 0 3.741243 8.326369 6.707728 37 1 0 0.481668 4.685457 9.341296 38 1 0 0.286201 5.404475 11.497243 39 1 0 -0.385503 6.374021 13.650085 40 1 0 0.857187 10.262468 12.293498 41 1 0 1.520934 9.280580 10.118810 42 1 0 5.341396 8.145026 4.803983 43 1 0 5.601836 6.391942 4.932247 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.204132 0.000000 3 F 5.964342 5.292324 0.000000 4 O 2.854494 4.933900 4.231995 0.000000 5 H 3.745121 5.104449 4.334809 0.977917 0.000000 6 N 7.612014 7.021746 4.034527 4.815215 4.104785 7 N 5.596221 6.002665 4.018344 2.742879 1.924838 8 N 5.649545 6.195416 2.981021 2.948237 2.507544 9 N 2.566316 5.585891 5.311397 4.210929 5.164031 10 N 9.355677 11.598327 12.217520 11.763672 12.728748 11 C 6.848652 6.514667 4.475556 4.012962 3.153745 12 C 6.916666 6.800940 3.013184 4.248063 3.756286 13 C 4.689336 6.145501 2.789846 2.416798 2.489074 14 C 3.361190 4.916739 2.990701 1.376282 1.906063 15 C 3.715990 3.693172 2.420554 2.488238 2.935189 16 C 3.601106 2.338417 3.605844 2.808735 3.154509 17 C 4.698922 1.342407 3.993548 4.136325 4.378250 18 C 5.608496 2.405194 3.562429 5.051308 5.330994 19 C 5.812133 3.584105 2.341495 4.868411 5.123601 20 C 5.119546 4.061591 1.350569 3.804921 4.062282 21 C 2.868917 4.864737 3.252298 2.400295 3.206103 22 C 1.742603 5.003367 4.667250 2.913137 3.869774 23 C 1.714631 5.986727 7.055799 4.523123 5.441059 24 C 2.542986 6.107604 6.634237 4.952254 5.916328 25 C 3.989636 7.098048 7.672107 6.408796 7.374690 26 C 4.706477 8.060576 9.018470 7.374277 8.331492 27 C 6.081682 9.112473 10.053079 8.708660 9.671042 28 C 6.767405 9.314242 9.923390 9.180165 10.146019 29 C 6.299619 8.505651 8.723578 8.433632 9.385955 30 C 4.982917 7.369450 7.515853 7.048553 7.999973 31 C 8.198467 10.559791 11.175936 10.608399 11.573837 32 H 7.360602 6.779792 5.439328 4.591876 3.648235 33 H 7.421576 7.285913 2.759453 4.939698 4.600833 34 H 3.022052 2.592190 4.483356 2.429865 2.781081 35 H 6.231307 2.672179 4.491618 6.023298 6.351352 36 H 3.734841 5.608793 3.039382 3.327278 4.057636 37 H 2.446451 6.583771 8.092457 5.294198 6.157736 38 H 4.433837 8.163556 9.370951 7.229285 8.159260 39 H 6.779070 9.924390 11.073641 9.500585 10.453144 40 H 7.123300 8.915127 8.851158 9.049924 9.981612 41 H 4.918784 6.874182 6.579023 6.601325 7.521258 42 H 5.275756 6.505565 2.260653 3.352521 3.523881 43 H 4.703005 6.973789 3.833535 2.599849 2.704552 6 7 8 9 10 6 N 0.000000 7 N 2.252311 0.000000 8 N 2.186807 1.354668 0.000000 9 N 8.184106 6.621719 6.151237 0.000000 10 N 15.681137 14.238668 13.681866 7.618393 0.000000 11 C 1.354677 1.321081 2.090537 7.813719 15.413233 12 C 1.322467 2.200077 1.340690 7.195937 14.604148 13 C 3.609881 2.432702 1.452894 4.911378 12.369141 14 C 4.481144 2.871820 2.438676 3.779775 11.382598 15 C 4.926719 3.738707 3.287643 3.586619 10.941863 16 C 5.550097 4.224194 4.206881 3.991257 11.060342 17 C 6.150454 5.186677 5.149468 4.761820 11.237196 18 C 6.428455 5.862135 5.524161 5.009317 11.059028 19 C 5.680434 5.366178 4.757040 4.977200 11.295747 20 C 4.769357 4.270366 3.539575 4.481112 11.391513 21 C 5.780533 4.333616 3.761856 2.408443 9.953793 22 C 7.085785 5.394742 5.047688 1.301468 8.877383 23 C 9.194191 7.255915 7.183799 2.306865 7.768657 24 C 9.301891 7.567629 7.257865 1.376944 6.866000 25 C 10.628920 8.981063 8.587013 2.459193 5.390256 26 C 11.807164 10.040017 9.744830 3.736942 4.831834 27 C 13.040870 11.342271 10.981977 4.876444 3.509251 28 C 13.214930 11.691960 11.193971 5.074488 2.595237 29 C 12.181808 10.805303 10.209613 4.228921 3.510462 30 C 10.855477 9.431916 8.869723 2.845391 4.833229 31 C 14.573414 13.098175 12.564630 6.476475 1.159791 32 H 2.150476 2.100290 3.131220 8.565062 16.164005 33 H 2.150119 3.228136 2.129111 7.343429 14.526586 34 H 5.853171 4.201930 4.460169 4.102022 11.176994 35 H 7.467728 6.944346 6.606675 5.430400 10.758815 36 H 6.030854 4.880478 4.037369 2.570297 9.725816 37 H 10.054606 8.034039 8.076843 3.349663 7.731532 38 H 11.850381 9.953024 9.787399 4.090930 5.633239 39 H 13.950843 12.179310 11.880605 5.838994 3.490920 40 H 12.497830 11.280314 10.589000 4.861909 3.493138 41 H 10.078884 8.807521 8.150684 2.478411 5.649737 42 H 3.933202 3.307506 2.068397 4.962396 12.159571 43 H 4.154973 2.793126 2.085036 5.130898 12.479417 11 12 13 14 15 11 C 0.000000 12 C 2.092157 0.000000 13 C 3.480992 2.537418 0.000000 14 C 4.057255 3.614920 1.517758 0.000000 15 C 4.662029 4.124698 2.691160 1.570680 0.000000 16 C 5.049709 5.043651 3.894450 2.590593 1.479808 17 C 5.782873 5.747677 4.992589 3.828015 2.451823 18 C 6.360022 5.892226 5.311073 4.373047 2.813283 19 C 5.837619 4.978874 4.516244 3.893484 2.433465 20 C 4.888977 3.912953 3.184984 2.686305 1.470031 21 C 5.479269 4.794445 2.598791 1.469544 1.584041 22 C 6.612156 6.178160 3.885782 2.621240 2.680527 23 C 8.507216 8.408628 6.088446 4.794680 4.887633 24 C 8.798052 8.382199 6.045986 4.836342 4.719520 25 C 10.197213 9.653535 7.328645 6.190764 5.947839 26 C 11.284955 10.870365 8.493533 7.334539 7.187514 27 C 12.576112 12.063392 9.702491 8.585475 8.354970 28 C 12.883691 12.173571 9.895968 8.853018 8.476641 29 C 11.951612 11.107647 8.922980 7.939293 7.462617 30 C 10.587677 9.804372 7.595633 6.570101 6.132422 31 C 14.279846 13.510311 11.257060 10.248052 9.831852 32 H 1.080203 3.136216 4.463174 4.873809 5.430826 33 H 3.150208 1.079563 2.876743 4.063649 4.431583 34 H 5.116956 5.456696 4.160556 2.759515 2.219742 35 H 7.420916 6.943003 6.348358 5.372669 3.805408 36 H 5.952779 4.892968 2.757003 2.178427 2.211831 37 H 9.280725 9.332503 7.031589 5.735938 5.864776 38 H 11.217749 10.982133 8.579943 7.388733 7.383729 39 H 13.428849 12.998983 10.608296 9.477517 9.304183 40 H 12.375967 11.388685 9.316614 8.419487 7.843561 41 H 9.910716 8.999264 6.899739 5.948130 5.403747 42 H 4.145440 2.666268 1.086398 2.176399 2.905378 43 H 3.904062 3.175186 1.093001 2.120648 3.560887 16 17 18 19 20 16 C 0.000000 17 C 1.346399 0.000000 18 C 2.412866 1.449183 0.000000 19 C 2.772653 2.381075 1.350117 0.000000 20 C 2.440518 2.730527 2.350615 1.335754 0.000000 21 C 2.639624 3.732612 4.054883 3.638281 2.644949 22 C 3.100801 4.135031 4.640624 4.577986 3.861021 23 C 4.748706 5.590539 6.309159 6.614988 6.126471 24 C 4.819405 5.536508 5.946580 6.131919 5.729615 25 C 6.056264 6.587467 6.803140 7.013428 6.773100 26 C 7.171230 7.702843 8.028433 8.334832 8.100385 27 C 8.360162 8.779968 8.970019 9.279148 9.146563 28 C 8.592699 8.894509 8.856619 9.087350 9.061553 29 C 7.696565 7.957853 7.771087 7.899535 7.904203 30 C 6.388178 6.754368 6.668228 6.773012 6.673015 31 C 9.949508 10.175077 10.051563 10.286439 10.334580 32 H 5.578505 6.238025 6.942815 6.575175 5.731851 33 H 5.522836 6.137568 6.035491 4.945731 3.930640 34 H 1.082034 2.111733 3.398041 3.854521 3.429475 35 H 3.307181 2.186105 1.088457 2.159849 3.326936 36 H 3.478970 4.385714 4.370509 3.695248 2.711681 37 H 5.577223 6.363935 7.170100 7.581713 7.136647 38 H 7.269932 7.892100 8.398992 8.758007 8.443323 39 H 9.244553 9.674293 9.935569 10.295086 10.154427 40 H 8.157073 8.315441 7.942005 7.995289 8.094777 41 H 5.797166 6.124434 5.883691 5.863629 5.783279 42 H 4.304752 5.247014 5.269377 4.266090 2.962123 43 H 4.680919 5.880301 6.294737 5.549957 4.219308 21 22 23 24 25 21 C 0.000000 22 C 1.477153 0.000000 23 C 3.889246 2.423874 0.000000 24 C 3.612191 2.217250 1.367359 0.000000 25 C 4.863771 3.588606 2.539929 1.475897 0.000000 26 C 6.093498 4.721501 3.029759 2.508580 1.400429 27 C 7.278759 5.973955 4.411035 3.779783 2.421912 28 C 7.450192 6.309385 5.210517 4.270783 2.795019 29 C 6.490098 5.520763 4.950568 3.765075 2.421810 30 C 5.130569 4.135887 3.768300 2.485931 1.399889 31 C 8.828368 7.727490 6.621906 5.706215 4.230465 32 H 6.304974 7.325803 9.050345 9.461558 10.889505 33 H 5.010984 6.462669 8.797743 8.609911 9.786125 34 H 2.962563 3.079896 4.316036 4.690153 6.019504 35 H 4.885558 5.277299 6.696181 6.245385 6.910410 36 H 1.085143 2.128391 4.478822 3.909785 4.946452 37 H 4.932024 3.482960 1.080076 2.210874 2.943504 38 H 6.288637 4.841016 2.738708 2.738052 2.162304 39 H 8.220193 6.865898 5.072835 4.653786 3.404691 40 H 6.950834 6.156491 5.889948 4.632648 3.404650 41 H 4.480489 3.741655 4.033839 2.677736 2.146991 42 H 2.758370 4.154020 6.488014 6.216877 7.367286 43 H 3.076810 4.111411 6.090099 6.144414 7.430011 26 27 28 29 30 26 C 0.000000 27 C 1.385499 0.000000 28 C 2.408199 1.399635 0.000000 29 C 2.787589 2.425000 1.399015 0.000000 30 C 2.412719 2.787793 2.408279 1.386057 0.000000 31 C 3.720289 2.454083 1.435446 2.454699 3.721193 32 H 11.919405 13.236852 13.612953 12.730817 11.357096 33 H 11.056839 12.181266 12.176319 11.041202 9.793334 34 H 6.990229 8.252161 8.658429 7.906278 6.579198 35 H 8.089196 8.909403 8.703539 7.627803 6.657701 36 H 6.250215 7.318801 7.318962 6.247417 4.960190 37 H 2.923916 4.254136 5.283865 5.303704 4.304035 38 H 1.084356 2.131403 3.384877 3.871783 3.401476 39 H 2.147077 1.083965 2.156788 3.406799 3.871741 40 H 3.871656 3.406926 2.156191 1.084074 2.147689 41 H 3.391951 3.871096 3.392890 2.145205 1.083341 42 H 8.609917 9.730023 9.774234 8.704867 7.438308 43 H 8.498975 9.723580 10.003613 9.119350 7.804323 31 32 33 34 35 31 C 0.000000 32 H 15.022055 0.000000 33 H 13.465080 4.165620 0.000000 34 H 10.046622 5.512318 6.079446 0.000000 35 H 9.808653 7.970363 7.032336 4.190594 0.000000 36 H 8.636674 6.876034 4.876317 3.972009 5.134109 37 H 6.623876 9.745225 9.775797 5.018203 7.497433 38 H 4.583469 11.782914 11.262611 6.929036 8.530647 39 H 2.674934 14.052407 13.153505 9.056141 9.862388 40 H 2.676019 13.196851 11.227995 8.489804 7.721820 41 H 4.597153 10.724812 8.921464 6.142278 5.904450 42 H 11.081865 5.194617 2.573165 4.781403 6.252558 43 H 11.366380 4.810914 3.530138 4.758663 7.315557 36 37 38 39 40 36 H 0.000000 37 H 5.551284 0.000000 38 H 6.588948 2.281074 0.000000 39 H 8.308912 4.708385 2.454778 0.000000 40 H 6.577772 6.321357 4.955820 4.301701 0.000000 41 H 4.180403 4.774908 4.295211 4.955047 2.476678 42 H 2.493515 7.494850 8.824135 10.685848 8.982456 43 H 3.218097 6.969069 8.504719 10.575881 9.575003 41 42 43 41 H 0.000000 42 H 6.643252 0.000000 43 H 7.204056 1.776959 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3249926 0.0642613 0.0618947 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.0090750633 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2862.9749539713 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ 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-94797.chk" B after Tr= -0.000005 -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= 36561243. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 96. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 1226 241. Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 96. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 1888 5. Error on total polarization charges = 0.00838 SCF Done: E(RwB97XD) = -1754.31092692 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 0.000001606 -0.000000305 0.000000120 2 9 -0.000000145 -0.000002432 -0.000000155 3 9 -0.000001451 0.000001049 0.000000005 4 8 0.000001459 0.000000515 0.000000122 5 1 0.000001635 0.000000630 0.000000191 6 7 0.000000336 0.000001837 0.000000104 7 7 0.000001322 0.000001315 0.000000190 8 7 0.000000483 0.000001706 0.000000123 9 7 -0.000000016 0.000000017 0.000000012 10 7 -0.000001614 -0.000001412 -0.000000228 11 6 0.000001146 0.000001363 0.000000199 12 6 -0.000000043 0.000002063 0.000000148 13 6 0.000000435 0.000001832 0.000000111 14 6 0.000000492 0.000000849 0.000000119 15 6 -0.000000201 0.000000175 -0.000000026 16 6 0.000000107 -0.000000876 -0.000000054 17 6 -0.000000524 -0.000001611 -0.000000153 18 6 -0.000001483 -0.000001381 -0.000000206 19 6 -0.000001652 -0.000000516 -0.000000146 20 6 -0.000001121 0.000000260 -0.000000142 21 6 0.000000082 0.000000642 0.000000078 22 6 0.000000460 0.000000124 0.000000028 23 6 0.000001401 -0.000000663 0.000000073 24 6 0.000000481 -0.000000470 0.000000020 25 6 0.000000058 -0.000000647 -0.000000046 26 6 0.000000582 -0.000000974 -0.000000033 27 6 0.000000144 -0.000001220 -0.000000064 28 6 -0.000000807 -0.000001061 -0.000000156 29 6 -0.000001316 -0.000000686 -0.000000196 30 6 -0.000000910 -0.000000539 -0.000000113 31 6 -0.000001291 -0.000001200 -0.000000070 32 1 0.000001627 0.000001068 0.000000191 33 1 -0.000000676 0.000002434 0.000000091 34 1 0.000000849 -0.000001056 0.000000008 35 1 -0.000001956 -0.000001932 -0.000000266 36 1 -0.000000506 0.000001082 0.000000030 37 1 0.000001924 -0.000001035 0.000000084 38 1 0.000001332 -0.000001058 0.000000041 39 1 0.000000563 -0.000001415 -0.000000035 40 1 -0.000002098 -0.000000609 -0.000000196 41 1 -0.000001324 -0.000000274 -0.000000115 42 1 -0.000000296 0.000002106 0.000000106 43 1 0.000000902 0.000002302 0.000000207 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002434 RMS 0.000000964 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000105 RMS 0.000000018 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 81 DE= -3.59D-11 DEPred=-7.24D-11 R= 4.96D-01 Trust test= 4.96D-01 RLast= 6.71D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 -1 0 0 0 -1 0 -1 ITU= 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 ITU= 0 -1 0 0 -1 0 -1 -1 -1 -1 0 -1 -1 0 -1 -1 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 -1 1 ITU= 0 Eigenvalues --- 0.00191 0.00261 0.00347 0.00966 0.01147 Eigenvalues --- 0.01230 0.01540 0.01581 0.01661 0.01815 Eigenvalues --- 0.01861 0.01934 0.01975 0.02044 0.02102 Eigenvalues --- 0.02113 0.02145 0.02157 0.02164 0.02197 Eigenvalues --- 0.02212 0.02224 0.02246 0.02256 0.02386 Eigenvalues --- 0.02463 0.02520 0.02545 0.02602 0.02755 Eigenvalues --- 0.03123 0.03460 0.05056 0.05353 0.05625 Eigenvalues --- 0.05774 0.05979 0.06560 0.06765 0.07283 Eigenvalues --- 0.07865 0.08256 0.09222 0.10179 0.12151 Eigenvalues --- 0.13032 0.14962 0.15849 0.15939 0.15961 Eigenvalues --- 0.15986 0.16002 0.16010 0.16017 0.16122 Eigenvalues --- 0.16591 0.17675 0.19131 0.20470 0.20807 Eigenvalues --- 0.22028 0.22650 0.22870 0.22959 0.23844 Eigenvalues --- 0.24017 0.24245 0.24590 0.24698 0.25007 Eigenvalues --- 0.25056 0.25434 0.25553 0.26005 0.28128 Eigenvalues --- 0.28941 0.29927 0.30352 0.30916 0.32393 Eigenvalues --- 0.33270 0.33898 0.34393 0.34772 0.34998 Eigenvalues --- 0.35161 0.35175 0.35279 0.35391 0.35416 Eigenvalues --- 0.35452 0.35461 0.35626 0.35688 0.35781 Eigenvalues --- 0.35995 0.36166 0.36856 0.40384 0.41952 Eigenvalues --- 0.42242 0.42558 0.43675 0.45833 0.46619 Eigenvalues --- 0.46641 0.47736 0.48169 0.49016 0.50333 Eigenvalues --- 0.51076 0.51290 0.51760 0.52399 0.53512 Eigenvalues --- 0.54805 0.56458 0.56879 0.58181 0.61111 Eigenvalues --- 0.64506 0.68367 1.28448 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 81 80 79 78 77 76 75 74 73 72 RFO step: Lambda=-3.85927301D-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= 1.90737130D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000717 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29304 0.00000 0.00000 0.00000 0.00000 3.29304 R2 3.24018 -0.00000 0.00000 -0.00000 -0.00000 3.24018 R3 2.53678 -0.00000 0.00000 -0.00000 -0.00000 2.53678 R4 2.55221 -0.00000 0.00000 0.00000 0.00000 2.55221 R5 1.84800 -0.00000 0.00000 -0.00000 -0.00000 1.84800 R6 2.60080 0.00000 0.00000 -0.00000 -0.00000 2.60080 R7 2.55997 0.00000 0.00000 0.00000 0.00000 2.55997 R8 2.49910 0.00000 0.00000 0.00000 0.00000 2.49910 R9 2.55995 -0.00000 0.00000 0.00000 0.00000 2.55995 R10 2.49648 -0.00000 0.00000 -0.00000 -0.00000 2.49648 R11 2.53354 0.00000 0.00000 0.00000 0.00000 2.53354 R12 2.74557 -0.00000 0.00000 -0.00000 -0.00000 2.74557 R13 2.45942 0.00000 0.00000 0.00000 0.00000 2.45942 R14 2.60205 0.00000 0.00000 -0.00000 -0.00000 2.60205 R15 2.19169 -0.00000 0.00000 -0.00000 -0.00000 2.19169 R16 2.04129 0.00000 0.00000 0.00000 0.00000 2.04129 R17 2.04008 0.00000 0.00000 -0.00000 -0.00000 2.04008 R18 2.86815 0.00000 0.00000 0.00000 0.00000 2.86815 R19 2.05300 0.00000 0.00000 -0.00000 -0.00000 2.05300 R20 2.06547 -0.00000 0.00000 -0.00000 -0.00000 2.06547 R21 2.96816 0.00000 0.00000 0.00000 0.00000 2.96816 R22 2.77703 0.00000 0.00000 -0.00000 -0.00000 2.77703 R23 2.79643 0.00000 0.00000 -0.00000 -0.00000 2.79643 R24 2.77796 -0.00000 0.00000 -0.00000 -0.00000 2.77796 R25 2.99340 0.00000 0.00000 0.00000 0.00000 2.99340 R26 2.54433 0.00000 0.00000 0.00000 0.00000 2.54433 R27 2.04475 0.00000 0.00000 0.00000 0.00000 2.04475 R28 2.73856 0.00000 0.00000 -0.00000 -0.00000 2.73856 R29 2.55135 0.00000 0.00000 0.00000 0.00000 2.55135 R30 2.05689 0.00000 0.00000 0.00000 0.00000 2.05689 R31 2.52421 -0.00000 0.00000 0.00000 0.00000 2.52421 R32 2.79142 0.00000 0.00000 0.00000 0.00000 2.79142 R33 2.05062 -0.00000 0.00000 -0.00000 -0.00000 2.05062 R34 2.58393 -0.00000 0.00000 -0.00000 -0.00000 2.58393 R35 2.04105 -0.00000 0.00000 -0.00000 -0.00000 2.04105 R36 2.78904 -0.00000 0.00000 -0.00000 -0.00000 2.78904 R37 2.64643 -0.00000 0.00000 -0.00000 -0.00000 2.64643 R38 2.64541 -0.00000 0.00000 -0.00000 -0.00000 2.64541 R39 2.61821 0.00000 0.00000 0.00000 0.00000 2.61821 R40 2.04914 -0.00000 0.00000 -0.00000 -0.00000 2.04914 R41 2.64493 0.00000 0.00000 0.00000 0.00000 2.64493 R42 2.04840 0.00000 0.00000 0.00000 0.00000 2.04840 R43 2.64376 0.00000 0.00000 0.00000 0.00000 2.64376 R44 2.71260 0.00000 0.00000 0.00000 0.00000 2.71260 R45 2.61927 0.00000 0.00000 0.00000 0.00000 2.61927 R46 2.04860 0.00000 0.00000 0.00000 0.00000 2.04860 R47 2.04722 -0.00000 0.00000 -0.00000 -0.00000 2.04722 A1 1.55382 0.00000 0.00000 0.00000 0.00000 1.55382 A2 1.86579 0.00000 0.00000 0.00000 0.00000 1.86579 A3 1.79398 -0.00000 0.00000 -0.00000 -0.00000 1.79398 A4 1.79334 0.00000 0.00000 -0.00000 -0.00000 1.79334 A5 1.90975 0.00000 0.00000 0.00000 0.00000 1.90975 A6 2.09552 -0.00000 0.00000 -0.00000 -0.00000 2.09552 A7 2.27767 -0.00000 0.00000 0.00000 0.00000 2.27767 A8 1.94989 -0.00000 0.00000 -0.00000 -0.00000 1.94989 A9 2.00092 0.00000 0.00000 0.00000 0.00000 2.00092 A10 2.15845 -0.00000 0.00000 -0.00000 -0.00000 2.15845 A11 2.12382 -0.00000 0.00000 -0.00000 -0.00000 2.12382 A12 1.92676 -0.00000 0.00000 -0.00000 -0.00000 1.92676 A13 2.21229 -0.00000 0.00000 -0.00000 -0.00000 2.21229 A14 2.14413 0.00000 0.00000 0.00000 0.00000 2.14413 A15 1.92572 0.00000 0.00000 -0.00000 -0.00000 1.92572 A16 1.88882 0.00000 0.00000 0.00000 0.00000 1.88882 A17 1.90501 -0.00000 0.00000 -0.00000 -0.00000 1.90501 A18 1.96050 -0.00000 0.00000 0.00000 0.00000 1.96050 A19 1.87661 0.00000 0.00000 -0.00000 -0.00000 1.87661 A20 1.90664 0.00000 0.00000 0.00000 0.00000 1.90664 A21 1.97503 0.00000 0.00000 0.00000 0.00000 1.97503 A22 2.00789 0.00000 0.00000 -0.00000 -0.00000 2.00789 A23 2.00664 -0.00000 0.00000 -0.00000 -0.00000 2.00664 A24 2.11579 -0.00000 0.00000 -0.00000 -0.00000 2.11579 A25 2.11004 -0.00000 0.00000 0.00000 0.00000 2.11004 A26 2.02853 -0.00000 0.00000 -0.00000 -0.00000 2.02853 A27 2.16575 0.00000 0.00000 -0.00000 -0.00000 2.16575 A28 1.94870 0.00000 0.00000 0.00000 0.00000 1.94870 A29 2.07590 -0.00000 0.00000 0.00000 0.00000 2.07590 A30 2.09365 0.00000 0.00000 -0.00000 -0.00000 2.09365 A31 2.09916 -0.00000 0.00000 0.00000 0.00000 2.09916 A32 2.08197 -0.00000 0.00000 0.00000 0.00000 2.08197 A33 2.10193 0.00000 0.00000 -0.00000 -0.00000 2.10193 A34 2.10913 0.00000 0.00000 -0.00000 -0.00000 2.10913 A35 2.07591 0.00000 0.00000 0.00000 0.00000 2.07591 A36 2.08196 -0.00000 0.00000 -0.00000 -0.00000 2.08196 A37 2.03346 -0.00000 0.00000 0.00000 0.00000 2.03346 A38 2.06421 0.00000 0.00000 -0.00000 -0.00000 2.06421 A39 2.16991 0.00000 0.00000 -0.00000 -0.00000 2.16991 A40 2.13159 0.00000 0.00000 -0.00000 -0.00000 2.13159 A41 2.06231 -0.00000 0.00000 -0.00000 -0.00000 2.06231 A42 2.11704 -0.00000 0.00000 -0.00000 -0.00000 2.11704 A43 2.09820 0.00000 0.00000 0.00000 0.00000 2.09820 A44 2.19272 -0.00000 0.00000 -0.00000 -0.00000 2.19272 A45 2.02819 0.00000 0.00000 -0.00000 -0.00000 2.02819 A46 2.13288 0.00000 0.00000 0.00000 0.00000 2.13288 A47 1.92906 -0.00000 0.00000 -0.00000 -0.00000 1.92906 A48 1.94456 -0.00000 0.00000 -0.00000 -0.00000 1.94456 A49 1.99223 -0.00000 0.00000 -0.00000 -0.00000 1.99223 A50 2.19576 0.00000 0.00000 0.00000 0.00000 2.19576 A51 2.09509 0.00000 0.00000 -0.00000 -0.00000 2.09509 A52 1.93201 0.00000 0.00000 0.00000 0.00000 1.93201 A53 2.10273 0.00000 0.00000 0.00000 0.00000 2.10273 A54 2.24839 -0.00000 0.00000 0.00000 0.00000 2.24839 A55 1.99678 0.00000 0.00000 0.00000 0.00000 1.99678 A56 2.07776 -0.00000 0.00000 -0.00000 -0.00000 2.07776 A57 2.20861 -0.00000 0.00000 -0.00000 -0.00000 2.20861 A58 2.11876 -0.00000 0.00000 -0.00000 -0.00000 2.11876 A59 2.08765 0.00000 0.00000 0.00000 0.00000 2.08765 A60 2.07678 0.00000 0.00000 0.00000 0.00000 2.07678 A61 2.10771 0.00000 0.00000 0.00000 0.00000 2.10771 A62 2.10200 -0.00000 0.00000 0.00000 0.00000 2.10200 A63 2.07341 -0.00000 0.00000 -0.00000 -0.00000 2.07341 A64 2.08894 -0.00000 0.00000 -0.00000 -0.00000 2.08894 A65 2.09960 0.00000 0.00000 0.00000 0.00000 2.09960 A66 2.09463 0.00000 0.00000 0.00000 0.00000 2.09463 A67 2.09625 -0.00000 0.00000 0.00000 0.00000 2.09625 A68 2.09265 0.00000 0.00000 -0.00000 -0.00000 2.09265 A69 2.09428 0.00000 0.00000 0.00000 0.00000 2.09428 A70 2.08913 -0.00000 0.00000 -0.00000 -0.00000 2.08913 A71 2.09442 -0.00000 0.00000 -0.00000 -0.00000 2.09442 A72 2.09963 0.00000 0.00000 0.00000 0.00000 2.09963 A73 2.10754 0.00000 0.00000 0.00000 0.00000 2.10754 A74 2.07912 0.00000 0.00000 0.00000 0.00000 2.07912 A75 2.09653 -0.00000 0.00000 -0.00000 -0.00000 2.09653 A76 3.14130 0.00000 0.00000 0.00000 0.00000 3.14130 A77 3.14161 0.00000 0.00000 0.00000 0.00000 3.14161 D1 0.00755 -0.00000 0.00000 0.00000 0.00000 0.00755 D2 3.13403 -0.00000 0.00000 -0.00000 -0.00000 3.13403 D3 -0.00857 -0.00000 0.00000 -0.00000 -0.00000 -0.00857 D4 3.12222 0.00000 0.00000 0.00000 0.00000 3.12222 D5 -0.84982 0.00000 0.00000 0.00000 0.00000 -0.84981 D6 1.68634 -0.00000 0.00000 0.00000 0.00000 1.68635 D7 2.90928 0.00000 0.00000 0.00000 0.00000 2.90929 D8 -0.00811 0.00000 0.00000 -0.00000 -0.00000 -0.00811 D9 3.13417 0.00000 0.00000 0.00000 0.00000 3.13417 D10 0.00724 -0.00000 0.00000 0.00000 0.00000 0.00724 D11 -3.13090 -0.00000 0.00000 -0.00000 -0.00000 -3.13090 D12 -0.00063 -0.00000 0.00000 0.00000 0.00000 -0.00063 D13 3.11945 0.00000 0.00000 -0.00000 -0.00000 3.11945 D14 0.00553 -0.00000 0.00000 -0.00000 -0.00000 0.00553 D15 -3.13674 -0.00000 0.00000 -0.00000 -0.00000 -3.13674 D16 -0.00442 0.00000 0.00000 -0.00000 -0.00000 -0.00442 D17 3.13389 -0.00000 0.00000 0.00000 0.00000 3.13389 D18 -3.12153 -0.00000 0.00000 0.00000 0.00000 -3.12152 D19 0.01678 -0.00000 0.00000 0.00000 0.00000 0.01678 D20 -0.84183 -0.00000 0.00000 -0.00001 -0.00001 -0.84183 D21 -2.99326 -0.00000 0.00000 -0.00001 -0.00001 -2.99327 D22 1.21666 -0.00000 0.00000 -0.00001 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-2.03451 D59 -0.22433 0.00000 0.00000 -0.00000 -0.00000 -0.22433 D60 -2.56577 -0.00000 0.00000 -0.00000 -0.00000 -2.56577 D61 2.28271 0.00000 0.00000 0.00000 0.00000 2.28271 D62 -0.05874 0.00000 0.00000 0.00000 0.00000 -0.05874 D63 3.13203 -0.00000 0.00000 -0.00000 -0.00000 3.13203 D64 -0.20394 -0.00000 0.00000 -0.00000 -0.00000 -0.20394 D65 -0.02665 0.00000 0.00000 0.00000 0.00000 -0.02665 D66 2.92057 0.00000 0.00000 -0.00000 -0.00000 2.92057 D67 -2.83768 -0.00000 0.00000 -0.00000 -0.00000 -2.83768 D68 0.48450 -0.00000 0.00000 -0.00000 -0.00000 0.48450 D69 0.49456 -0.00000 0.00000 -0.00000 -0.00000 0.49456 D70 -2.46644 -0.00000 0.00000 -0.00000 -0.00000 -2.46644 D71 -0.25982 0.00000 0.00000 0.00000 0.00000 -0.25981 D72 2.68904 0.00000 0.00000 0.00000 0.00000 2.68904 D73 2.77082 0.00000 0.00000 0.00000 0.00000 2.77082 D74 -0.25483 -0.00000 0.00000 0.00000 0.00000 -0.25483 D75 -0.06911 -0.00000 0.00000 -0.00000 -0.00000 -0.06911 D76 3.05656 -0.00000 0.00000 -0.00000 -0.00000 3.05655 D77 1.26327 -0.00000 0.00000 -0.00000 -0.00000 1.26326 D78 -1.89425 -0.00000 0.00000 -0.00000 -0.00000 -1.89426 D79 -2.68463 0.00000 0.00000 -0.00000 -0.00000 -2.68464 D80 0.44103 -0.00000 0.00000 -0.00000 -0.00000 0.44103 D81 0.00825 0.00000 0.00000 0.00000 0.00000 0.00825 D82 3.13969 0.00000 0.00000 0.00000 0.00000 3.13969 D83 -3.12139 -0.00000 0.00000 -0.00000 -0.00000 -3.12139 D84 0.01005 0.00000 0.00000 0.00000 0.00000 0.01005 D85 -2.95309 0.00000 0.00000 0.00000 0.00000 -2.95309 D86 0.18896 0.00000 0.00000 0.00000 0.00000 0.18897 D87 0.19908 0.00000 0.00000 0.00000 0.00000 0.19908 D88 -2.94205 -0.00000 0.00000 -0.00000 -0.00000 -2.94205 D89 -3.13228 -0.00000 0.00000 -0.00000 -0.00000 -3.13228 D90 0.02182 -0.00000 0.00000 -0.00000 -0.00000 0.02182 D91 0.00885 -0.00000 0.00000 -0.00000 -0.00000 0.00885 D92 -3.12023 0.00000 0.00000 0.00000 0.00000 -3.12023 D93 3.13425 0.00000 0.00000 0.00000 0.00000 3.13425 D94 -0.00632 0.00000 0.00000 0.00000 0.00000 -0.00632 D95 -0.00689 0.00000 0.00000 0.00000 0.00000 -0.00689 D96 3.13573 -0.00000 0.00000 0.00000 0.00000 3.13573 D97 -0.00478 0.00000 0.00000 0.00000 0.00000 -0.00478 D98 -3.14010 0.00000 0.00000 0.00000 0.00000 -3.14010 D99 3.12451 -0.00000 0.00000 -0.00000 -0.00000 3.12451 D100 -0.01082 -0.00000 0.00000 -0.00000 -0.00000 -0.01082 D101 -0.00135 0.00000 0.00000 0.00000 0.00000 -0.00135 D102 -3.13954 0.00000 0.00000 0.00000 0.00000 -3.13954 D103 3.13399 -0.00000 0.00000 -0.00000 -0.00000 3.13399 D104 -0.00420 0.00000 0.00000 0.00000 0.00000 -0.00420 D105 0.00328 -0.00000 0.00000 -0.00000 -0.00000 0.00328 D106 -3.14003 -0.00000 0.00000 -0.00000 -0.00000 -3.14003 D107 3.14146 -0.00000 0.00000 -0.00000 -0.00000 3.14146 D108 -0.00185 -0.00000 0.00000 -0.00000 -0.00000 -0.00185 D109 0.00090 0.00000 0.00000 -0.00000 -0.00000 0.00090 D110 3.14146 0.00000 0.00000 0.00000 0.00000 3.14146 D111 -3.13897 -0.00000 0.00000 -0.00000 -0.00000 -3.13897 D112 0.00159 0.00000 0.00000 0.00000 0.00000 0.00159 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000035 0.000006 NO RMS Displacement 0.000007 0.000004 NO Predicted change in Energy=-1.106403D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.698659 5.255603 7.297040 2 9 0 -1.098346 8.020899 3.889271 3 9 0 3.916410 9.708271 4.006343 4 8 0 3.114782 5.639111 4.848438 5 1 0 3.293413 5.419490 3.912394 6 7 0 5.245554 7.458529 0.932343 7 7 0 4.379151 6.034003 2.446602 8 7 0 4.970316 7.082077 3.068848 9 7 0 2.057555 7.509878 8.469821 10 7 0 -0.507746 9.397704 15.390461 11 6 0 4.568110 6.309408 1.168439 12 6 0 5.475827 7.918184 2.150789 13 6 0 4.955347 7.170349 4.518981 14 6 0 3.553392 6.928325 5.047693 15 6 0 2.441488 8.032683 4.942341 16 6 0 1.081360 7.560704 4.600114 17 6 0 0.136008 8.437701 4.212850 18 6 0 0.376394 9.857419 4.376401 19 6 0 1.664976 10.258644 4.339114 20 6 0 2.680472 9.398549 4.454192 21 6 0 3.101094 7.551021 6.299584 22 6 0 2.320477 6.882253 7.360418 23 6 0 1.044237 5.475804 8.866499 24 6 0 1.333884 6.725480 9.339876 25 6 0 0.939467 7.282816 10.648343 26 6 0 0.403409 6.470790 11.655546 27 6 0 0.027348 7.009764 12.875256 28 6 0 0.189729 8.380491 13.107029 29 6 0 0.730834 9.201252 12.111639 30 6 0 1.101353 8.651355 10.894478 31 6 0 -0.196003 8.943290 14.369951 32 1 0 4.204387 5.657436 0.387749 33 1 0 5.989666 8.831464 2.410300 34 1 0 0.851255 6.506424 4.679763 35 1 0 -0.454214 10.488481 4.687188 36 1 0 3.741238 8.326373 6.707728 37 1 0 0.481659 4.685461 9.341293 38 1 0 0.286197 5.404475 11.497242 39 1 0 -0.385500 6.374018 13.650087 40 1 0 0.857195 10.262466 12.293505 41 1 0 1.520935 9.280580 10.118813 42 1 0 5.341394 8.145029 4.803986 43 1 0 5.601835 6.391945 4.932252 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.204131 0.000000 3 F 5.964341 5.292325 0.000000 4 O 2.854494 4.933899 4.231996 0.000000 5 H 3.745121 5.104450 4.334812 0.977917 0.000000 6 N 7.612011 7.021734 4.034531 4.815212 4.104782 7 N 5.596221 6.002668 4.018353 2.742879 1.924838 8 N 5.649545 6.195413 2.981025 2.948236 2.507543 9 N 2.566316 5.585901 5.311395 4.210928 5.164031 10 N 9.355677 11.598352 12.217518 11.763672 12.728748 11 C 6.848650 6.514664 4.475565 4.012961 3.153743 12 C 6.916664 6.800928 3.013184 4.248061 3.756283 13 C 4.689337 6.145500 2.789845 2.416798 2.489073 14 C 3.361190 4.916739 2.990701 1.376282 1.906063 15 C 3.715989 3.693172 2.420554 2.488238 2.935192 16 C 3.601105 2.338417 3.605844 2.808734 3.154510 17 C 4.698921 1.342407 3.993549 4.136324 4.378251 18 C 5.608496 2.405194 3.562429 5.051307 5.330996 19 C 5.812132 3.584105 2.341495 4.868412 5.123604 20 C 5.119545 4.061591 1.350569 3.804921 4.062284 21 C 2.868917 4.864739 3.252295 2.400294 3.206103 22 C 1.742603 5.003370 4.667247 2.913136 3.869774 23 C 1.714631 5.986733 7.055797 4.523123 5.441059 24 C 2.542986 6.107614 6.634234 4.952253 5.916328 25 C 3.989636 7.098062 7.672104 6.408795 7.374690 26 C 4.706477 8.060590 9.018467 7.374276 8.331492 27 C 6.081682 9.112491 10.053077 8.708659 9.671042 28 C 6.767405 9.314263 9.923388 9.180164 10.146019 29 C 6.299619 8.505672 8.723576 8.433632 9.385956 30 C 4.982918 7.369468 7.515851 7.048553 7.999974 31 C 8.198467 10.559814 11.175935 10.608398 11.573837 32 H 7.360600 6.779792 5.439339 4.591875 3.648234 33 H 7.421573 7.285896 2.759445 4.939695 4.600830 34 H 3.022050 2.592190 4.483357 2.429864 2.781083 35 H 6.231308 2.672178 4.491618 6.023298 6.351353 36 H 3.734842 5.608795 3.039377 3.327278 4.057636 37 H 2.446451 6.583776 8.092455 5.294198 6.157736 38 H 4.433837 8.163568 9.370948 7.229283 8.159258 39 H 6.779069 9.924408 11.073639 9.500584 10.453143 40 H 7.123300 8.915150 8.851157 9.049924 9.981613 41 H 4.918784 6.874200 6.579021 6.601326 7.521260 42 H 5.275758 6.505564 2.260650 3.352521 3.523880 43 H 4.703007 6.973788 3.833534 2.599849 2.704551 6 7 8 9 10 6 N 0.000000 7 N 2.252311 0.000000 8 N 2.186807 1.354668 0.000000 9 N 8.184104 6.621721 6.151236 0.000000 10 N 15.681136 14.238670 13.681865 7.618393 0.000000 11 C 1.354677 1.321081 2.090537 7.813719 15.413235 12 C 1.322467 2.200077 1.340690 7.195935 14.604145 13 C 3.609881 2.432702 1.452894 4.911377 12.369138 14 C 4.481142 2.871822 2.438676 3.779775 11.382598 15 C 4.926715 3.738713 3.287644 3.586621 10.941868 16 C 5.550090 4.224199 4.206880 3.991262 11.060353 17 C 6.150445 5.186681 5.149466 4.761828 11.237216 18 C 6.428447 5.862141 5.524159 5.009325 11.059049 19 C 5.680429 5.366184 4.757040 4.977206 11.295761 20 C 4.769355 4.270374 3.539577 4.481114 11.391519 21 C 5.780532 4.333618 3.761856 2.408443 9.953793 22 C 7.085783 5.394743 5.047688 1.301468 8.877383 23 C 9.194188 7.255916 7.183799 2.306865 7.768657 24 C 9.301889 7.567630 7.257865 1.376944 6.866000 25 C 10.628919 8.981064 8.587012 2.459193 5.390256 26 C 11.807162 10.040017 9.744828 3.736942 4.831834 27 C 13.040868 11.342271 10.981976 4.876444 3.509251 28 C 13.214929 11.691961 11.193970 5.074488 2.595237 29 C 12.181808 10.805305 10.209612 4.228921 3.510463 30 C 10.855476 9.431919 8.869723 2.845391 4.833229 31 C 14.573413 13.098177 12.564629 6.476475 1.159791 32 H 2.150476 2.100290 3.131220 8.565064 16.164008 33 H 2.150119 3.228136 2.129111 7.343425 14.526581 34 H 5.853164 4.201933 4.460167 4.102027 11.177005 35 H 7.467720 6.944351 6.606674 5.430412 10.758843 36 H 6.030854 4.880480 4.037370 2.570296 9.725814 37 H 10.054603 8.034039 8.076842 3.349663 7.731532 38 H 11.850377 9.953023 9.787397 4.090930 5.633239 39 H 13.950840 12.179310 11.880603 5.838994 3.490920 40 H 12.497830 11.280318 10.589000 4.861909 3.493138 41 H 10.078884 8.807524 8.150684 2.478411 5.649737 42 H 3.933203 3.307506 2.068397 4.962396 12.159568 43 H 4.154974 2.793123 2.085035 5.130896 12.479411 11 12 13 14 15 11 C 0.000000 12 C 2.092157 0.000000 13 C 3.480992 2.537418 0.000000 14 C 4.057255 3.614918 1.517758 0.000000 15 C 4.662031 4.124693 2.691160 1.570681 0.000000 16 C 5.049709 5.043642 3.894449 2.590593 1.479808 17 C 5.782871 5.747666 4.992588 3.828015 2.451823 18 C 6.360022 5.892215 5.311072 4.373047 2.813283 19 C 5.837622 4.978866 4.516244 3.893485 2.433466 20 C 4.888982 3.912947 3.184985 2.686306 1.470031 21 C 5.479270 4.794442 2.598791 1.469544 1.584042 22 C 6.612156 6.178157 3.885783 2.621240 2.680528 23 C 8.507215 8.408625 6.088446 4.794680 4.887633 24 C 8.798052 8.382197 6.045985 4.836342 4.719522 25 C 10.197213 9.653532 7.328644 6.190763 5.947842 26 C 11.284954 10.870362 8.493531 7.334538 7.187516 27 C 12.576112 12.063389 9.702489 8.585474 8.354973 28 C 12.883692 12.173568 9.895965 8.853017 8.476645 29 C 11.951614 11.107644 8.922978 7.939293 7.462622 30 C 10.587679 9.804369 7.595631 6.570101 6.132426 31 C 14.279847 13.510309 11.257058 10.248051 9.831856 32 H 1.080203 3.136216 4.463174 4.873810 5.430830 33 H 3.150208 1.079563 2.876744 4.063645 4.431574 34 H 5.116955 5.456688 4.160556 2.759514 2.219742 35 H 7.420916 6.942992 6.348358 5.372670 3.805409 36 H 5.952780 4.892966 2.757003 2.178427 2.211831 37 H 9.280724 9.332501 7.031589 5.735938 5.864777 38 H 11.217747 10.982130 8.579942 7.388732 7.383731 39 H 13.428848 12.998980 10.608294 9.477516 9.304186 40 H 12.375971 11.388684 9.316612 8.419487 7.843566 41 H 9.910719 8.999262 6.899738 5.948130 5.403752 42 H 4.145440 2.666268 1.086398 2.176399 2.905378 43 H 3.904061 3.175189 1.093001 2.120648 3.560887 16 17 18 19 20 16 C 0.000000 17 C 1.346399 0.000000 18 C 2.412866 1.449183 0.000000 19 C 2.772654 2.381075 1.350117 0.000000 20 C 2.440518 2.730526 2.350615 1.335754 0.000000 21 C 2.639624 3.732613 4.054885 3.638282 2.644948 22 C 3.100803 4.135034 4.640628 4.577988 3.861022 23 C 4.748708 5.590543 6.309164 6.614990 6.126471 24 C 4.819410 5.536517 5.946589 6.131925 5.729617 25 C 6.056271 6.587479 6.803153 7.013436 6.773103 26 C 7.171237 7.702854 8.028445 8.334840 8.100387 27 C 8.360170 8.779983 8.970034 9.279158 9.146566 28 C 8.592709 8.894525 8.856637 9.087362 9.061557 29 C 7.696575 7.957870 7.771106 7.899547 7.904208 30 C 6.388187 6.754383 6.668244 6.773023 6.673020 31 C 9.949518 10.175095 10.051583 10.286452 10.334585 32 H 5.578507 6.238027 6.942818 6.575181 5.731858 33 H 5.522824 6.137553 6.035475 4.945716 3.930629 34 H 1.082034 2.111733 3.398041 3.854522 3.429475 35 H 3.307181 2.186105 1.088457 2.159849 3.326935 36 H 3.478970 4.385715 4.370511 3.695250 2.711680 37 H 5.577225 6.363939 7.170104 7.581715 7.136647 38 H 7.269937 7.892109 8.399001 8.758013 8.443325 39 H 9.244561 9.674306 9.935583 10.295095 10.154430 40 H 8.157084 8.315459 7.942026 7.995302 8.094783 41 H 5.797175 6.124449 5.883708 5.863641 5.783284 42 H 4.304752 5.247013 5.269377 4.266090 2.962123 43 H 4.680919 5.880300 6.294737 5.549958 4.219308 21 22 23 24 25 21 C 0.000000 22 C 1.477153 0.000000 23 C 3.889247 2.423874 0.000000 24 C 3.612191 2.217250 1.367359 0.000000 25 C 4.863771 3.588606 2.539929 1.475897 0.000000 26 C 6.093498 4.721501 3.029759 2.508580 1.400429 27 C 7.278759 5.973955 4.411035 3.779783 2.421912 28 C 7.450192 6.309385 5.210517 4.270783 2.795019 29 C 6.490098 5.520763 4.950568 3.765075 2.421810 30 C 5.130569 4.135887 3.768300 2.485931 1.399889 31 C 8.828368 7.727490 6.621906 5.706215 4.230465 32 H 6.304975 7.325804 9.050344 9.461558 10.889506 33 H 5.010980 6.462665 8.797740 8.609907 9.786121 34 H 2.962563 3.079898 4.316038 4.690157 6.019511 35 H 4.885561 5.277305 6.696188 6.245397 6.910427 36 H 1.085143 2.128391 4.478822 3.909784 4.946450 37 H 4.932025 3.482960 1.080076 2.210874 2.943504 38 H 6.288636 4.841016 2.738708 2.738052 2.162304 39 H 8.220192 6.865898 5.072835 4.653786 3.404691 40 H 6.950834 6.156491 5.889948 4.632648 3.404650 41 H 4.480489 3.741656 4.033839 2.677736 2.146991 42 H 2.758370 4.154021 6.488015 6.216877 7.367285 43 H 3.076810 4.111411 6.090099 6.144412 7.430008 26 27 28 29 30 26 C 0.000000 27 C 1.385499 0.000000 28 C 2.408199 1.399635 0.000000 29 C 2.787589 2.425000 1.399016 0.000000 30 C 2.412719 2.787793 2.408279 1.386057 0.000000 31 C 3.720289 2.454083 1.435446 2.454699 3.721193 32 H 11.919404 13.236852 13.612956 12.730820 11.357099 33 H 11.056835 12.181261 12.176315 11.041197 9.793330 34 H 6.990235 8.252168 8.658438 7.906287 6.579206 35 H 8.089213 8.909423 8.703562 7.627828 6.657722 36 H 6.250214 7.318800 7.318961 6.247415 4.960189 37 H 2.923916 4.254136 5.283865 5.303704 4.304035 38 H 1.084356 2.131403 3.384877 3.871783 3.401476 39 H 2.147077 1.083965 2.156788 3.406799 3.871741 40 H 3.871656 3.406927 2.156191 1.084074 2.147689 41 H 3.391951 3.871096 3.392890 2.145205 1.083341 42 H 8.609915 9.730021 9.774232 8.704865 7.438307 43 H 8.498971 9.723575 10.003608 9.119345 7.804319 31 32 33 34 35 31 C 0.000000 32 H 15.022058 0.000000 33 H 13.465076 4.165620 0.000000 34 H 10.046632 5.512319 6.079436 0.000000 35 H 9.808679 7.970366 7.032319 4.190594 0.000000 36 H 8.636672 6.876036 4.876314 3.972009 5.134112 37 H 6.623876 9.745224 9.775794 5.018204 7.497439 38 H 4.583469 11.782912 11.262607 6.929041 8.530660 39 H 2.674934 14.052407 13.153501 9.056148 9.862407 40 H 2.676020 13.196856 11.227990 8.489814 7.721847 41 H 4.597153 10.724817 8.921459 6.142286 5.904472 42 H 11.081863 5.194617 2.573165 4.781402 6.252558 43 H 11.366373 4.810912 3.530143 4.758663 7.315558 36 37 38 39 40 36 H 0.000000 37 H 5.551284 0.000000 38 H 6.588948 2.281074 0.000000 39 H 8.308911 4.708385 2.454778 0.000000 40 H 6.577770 6.321357 4.955820 4.301701 0.000000 41 H 4.180401 4.774908 4.295211 4.955047 2.476678 42 H 2.493516 7.494851 8.824134 10.685846 8.982454 43 H 3.218097 6.969069 8.504716 10.575876 9.574997 41 42 43 41 H 0.000000 42 H 6.643250 0.000000 43 H 7.204052 1.776959 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3249923 0.0642613 0.0618947 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.0088080706 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2862.9746869855 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ 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-94797.chk" B after Tr= -0.000008 0.000005 -0.000004 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36561243. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 369. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3338 1234. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 369. Iteration 1 A^-1*A deviation from orthogonality is 3.48D-15 for 1957 1833. Error on total polarization charges = 0.00838 SCF Done: E(RwB97XD) = -1754.31092692 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 0.000001619 -0.000000302 0.000000098 2 9 -0.000000211 -0.000002441 -0.000000164 3 9 -0.000001342 0.000001082 -0.000000080 4 8 0.000001466 0.000000554 0.000000149 5 1 0.000001641 0.000000619 0.000000150 6 7 0.000000372 0.000001777 0.000000169 7 7 0.000001176 0.000001340 0.000000162 8 7 0.000000503 0.000001746 0.000000173 9 7 0.000000005 -0.000000006 -0.000000026 10 7 -0.000001649 -0.000001380 -0.000000183 11 6 0.000001126 0.000001396 0.000000132 12 6 0.000000051 0.000002049 0.000000099 13 6 0.000000398 0.000001812 0.000000191 14 6 0.000000480 0.000000925 0.000000085 15 6 -0.000000222 -0.000000014 -0.000000019 16 6 0.000000119 -0.000000868 -0.000000054 17 6 -0.000000390 -0.000001578 -0.000000104 18 6 -0.000001490 -0.000001357 -0.000000181 19 6 -0.000001874 -0.000000452 -0.000000165 20 6 -0.000001092 0.000000187 -0.000000050 21 6 0.000000040 0.000000635 0.000000046 22 6 0.000000484 0.000000148 0.000000059 23 6 0.000001401 -0.000000701 0.000000070 24 6 0.000000503 -0.000000420 0.000000001 25 6 0.000000064 -0.000000653 -0.000000029 26 6 0.000000570 -0.000000973 0.000000018 27 6 0.000000156 -0.000001078 -0.000000051 28 6 -0.000000842 -0.000000998 -0.000000071 29 6 -0.000001382 -0.000000776 -0.000000073 30 6 -0.000000907 -0.000000500 -0.000000081 31 6 -0.000001193 -0.000001331 -0.000000345 32 1 0.000001611 0.000001079 0.000000194 33 1 -0.000000661 0.000002411 0.000000093 34 1 0.000000856 -0.000001003 -0.000000004 35 1 -0.000001903 -0.000001964 -0.000000262 36 1 -0.000000510 0.000001091 0.000000032 37 1 0.000001909 -0.000001048 0.000000090 38 1 0.000001320 -0.000001066 0.000000029 39 1 0.000000552 -0.000001410 -0.000000059 40 1 -0.000002087 -0.000000636 -0.000000208 41 1 -0.000001304 -0.000000277 -0.000000125 42 1 -0.000000293 0.000002098 0.000000098 43 1 0.000000930 0.000002287 0.000000198 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002441 RMS 0.000000962 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 0.000000039 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 82 DE= 2.32D-11 DEPred=-1.11D-12 R=-2.10D+01 Trust test=-2.10D+01 RLast= 2.54D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 -1 0 0 0 -1 0 ITU= -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 ITU= -1 0 -1 0 0 -1 0 -1 -1 -1 -1 0 -1 -1 0 -1 -1 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 -1 ITU= 1 0 Eigenvalues --- 0.00190 0.00266 0.00290 0.00961 0.01146 Eigenvalues --- 0.01231 0.01540 0.01590 0.01667 0.01815 Eigenvalues --- 0.01861 0.01955 0.01975 0.02050 0.02102 Eigenvalues --- 0.02118 0.02147 0.02157 0.02164 0.02197 Eigenvalues --- 0.02212 0.02223 0.02252 0.02257 0.02386 Eigenvalues --- 0.02463 0.02524 0.02551 0.02590 0.02815 Eigenvalues --- 0.03135 0.03457 0.05033 0.05351 0.05604 Eigenvalues --- 0.05806 0.06039 0.06530 0.06897 0.07315 Eigenvalues --- 0.07881 0.08253 0.09237 0.10223 0.12162 Eigenvalues --- 0.13114 0.15140 0.15848 0.15877 0.15960 Eigenvalues --- 0.15981 0.16001 0.16009 0.16018 0.16119 Eigenvalues --- 0.16602 0.17748 0.19132 0.20481 0.20817 Eigenvalues --- 0.22018 0.22578 0.22824 0.22949 0.23814 Eigenvalues --- 0.24006 0.24270 0.24629 0.24706 0.25010 Eigenvalues --- 0.25057 0.25480 0.25570 0.26006 0.28160 Eigenvalues --- 0.29350 0.29933 0.30460 0.31053 0.32404 Eigenvalues --- 0.33259 0.34220 0.34347 0.34820 0.34988 Eigenvalues --- 0.35134 0.35180 0.35281 0.35382 0.35411 Eigenvalues --- 0.35435 0.35461 0.35622 0.35692 0.35783 Eigenvalues --- 0.35996 0.36183 0.36824 0.40449 0.41951 Eigenvalues --- 0.42255 0.42560 0.44251 0.45825 0.46513 Eigenvalues --- 0.46629 0.47829 0.48227 0.49084 0.50335 Eigenvalues --- 0.50773 0.51303 0.51869 0.52441 0.53518 Eigenvalues --- 0.54831 0.56483 0.56898 0.58211 0.61184 Eigenvalues --- 0.64559 0.68604 1.28385 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 82 81 80 79 78 77 76 75 74 73 RFO step: Lambda=-2.70636448D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.90083591D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001925 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29304 -0.00000 0.00000 -0.00000 -0.00000 3.29304 R2 3.24018 0.00000 0.00000 0.00000 0.00000 3.24018 R3 2.53678 0.00000 0.00000 0.00000 0.00000 2.53678 R4 2.55221 0.00000 0.00000 -0.00000 -0.00000 2.55221 R5 1.84800 0.00000 0.00000 0.00000 0.00000 1.84800 R6 2.60080 -0.00000 0.00000 0.00000 0.00000 2.60080 R7 2.55997 -0.00000 0.00000 -0.00000 -0.00000 2.55997 R8 2.49910 -0.00000 0.00000 0.00000 0.00000 2.49910 R9 2.55995 0.00000 0.00000 -0.00000 -0.00000 2.55995 R10 2.49648 0.00000 0.00000 0.00000 0.00000 2.49648 R11 2.53354 0.00000 0.00000 -0.00000 -0.00000 2.53354 R12 2.74557 0.00000 0.00000 0.00000 0.00000 2.74557 R13 2.45942 -0.00000 0.00000 -0.00000 -0.00000 2.45942 R14 2.60205 0.00000 0.00000 -0.00000 -0.00000 2.60205 R15 2.19169 0.00000 0.00000 0.00000 0.00000 2.19169 R16 2.04129 -0.00000 0.00000 0.00000 0.00000 2.04129 R17 2.04008 -0.00000 0.00000 0.00000 0.00000 2.04008 R18 2.86815 0.00000 0.00000 -0.00000 -0.00000 2.86815 R19 2.05300 -0.00000 0.00000 0.00000 0.00000 2.05300 R20 2.06547 0.00000 0.00000 0.00000 0.00000 2.06547 R21 2.96816 0.00000 0.00000 -0.00000 -0.00000 2.96815 R22 2.77703 0.00000 0.00000 0.00000 0.00000 2.77704 R23 2.79643 -0.00000 0.00000 0.00000 0.00000 2.79643 R24 2.77796 0.00000 0.00000 0.00000 0.00000 2.77796 R25 2.99340 -0.00000 0.00000 -0.00000 -0.00000 2.99340 R26 2.54433 -0.00000 0.00000 -0.00000 -0.00000 2.54433 R27 2.04475 -0.00000 0.00000 -0.00000 -0.00000 2.04475 R28 2.73856 -0.00000 0.00000 0.00000 0.00000 2.73856 R29 2.55135 -0.00000 0.00000 -0.00000 -0.00000 2.55135 R30 2.05689 -0.00000 0.00000 -0.00000 -0.00000 2.05689 R31 2.52421 0.00000 0.00000 -0.00000 -0.00000 2.52421 R32 2.79142 -0.00000 0.00000 -0.00000 -0.00000 2.79141 R33 2.05062 0.00000 0.00000 -0.00000 -0.00000 2.05062 R34 2.58393 0.00000 0.00000 0.00000 0.00000 2.58393 R35 2.04105 0.00000 0.00000 0.00000 0.00000 2.04105 R36 2.78904 0.00000 0.00000 0.00000 0.00000 2.78904 R37 2.64643 0.00000 0.00000 0.00000 0.00000 2.64643 R38 2.64541 0.00000 0.00000 -0.00000 -0.00000 2.64541 R39 2.61821 -0.00000 0.00000 -0.00000 -0.00000 2.61821 R40 2.04914 0.00000 0.00000 0.00000 0.00000 2.04914 R41 2.64493 -0.00000 0.00000 -0.00000 -0.00000 2.64493 R42 2.04840 -0.00000 0.00000 0.00000 0.00000 2.04840 R43 2.64376 -0.00000 0.00000 -0.00000 -0.00000 2.64376 R44 2.71260 -0.00000 0.00000 -0.00000 -0.00000 2.71260 R45 2.61927 -0.00000 0.00000 0.00000 0.00000 2.61927 R46 2.04860 -0.00000 0.00000 -0.00000 -0.00000 2.04860 R47 2.04722 0.00000 0.00000 0.00000 0.00000 2.04722 A1 1.55382 -0.00000 0.00000 -0.00000 -0.00000 1.55382 A2 1.86579 0.00000 0.00000 -0.00000 -0.00000 1.86579 A3 1.79398 0.00000 0.00000 -0.00000 -0.00000 1.79398 A4 1.79334 0.00000 0.00000 0.00000 0.00000 1.79334 A5 1.90975 -0.00000 0.00000 0.00000 0.00000 1.90975 A6 2.09552 0.00000 0.00000 0.00000 0.00000 2.09552 A7 2.27767 -0.00000 0.00000 -0.00000 -0.00000 2.27767 A8 1.94989 0.00000 0.00000 0.00000 0.00000 1.94989 A9 2.00092 -0.00000 0.00000 -0.00000 -0.00000 2.00092 A10 2.15845 0.00000 0.00000 0.00000 0.00000 2.15845 A11 2.12382 0.00000 0.00000 0.00000 0.00000 2.12382 A12 1.92676 -0.00000 0.00000 0.00000 0.00000 1.92676 A13 2.21229 -0.00000 0.00000 -0.00000 -0.00000 2.21229 A14 2.14413 0.00000 0.00000 0.00000 0.00000 2.14413 A15 1.92572 0.00000 0.00000 0.00000 0.00000 1.92572 A16 1.88882 -0.00000 0.00000 -0.00000 -0.00000 1.88882 A17 1.90501 0.00000 0.00000 0.00000 0.00000 1.90501 A18 1.96050 0.00000 0.00000 -0.00000 -0.00000 1.96050 A19 1.87661 -0.00000 0.00000 0.00000 0.00000 1.87661 A20 1.90664 0.00000 0.00000 -0.00000 -0.00000 1.90664 A21 1.97503 -0.00000 0.00000 -0.00000 -0.00000 1.97503 A22 2.00789 -0.00000 0.00000 0.00000 0.00000 2.00789 A23 2.00664 0.00000 0.00000 0.00000 0.00000 2.00664 A24 2.11579 0.00000 0.00000 0.00000 0.00000 2.11579 A25 2.11004 0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00000 2.19272 A45 2.02819 0.00000 0.00000 0.00000 0.00000 2.02819 A46 2.13288 -0.00000 0.00000 -0.00000 -0.00000 2.13288 A47 1.92906 0.00000 0.00000 0.00000 0.00000 1.92906 A48 1.94456 0.00000 0.00000 0.00000 0.00000 1.94456 A49 1.99223 0.00000 0.00000 0.00000 0.00000 1.99223 A50 2.19576 0.00000 0.00000 0.00000 0.00000 2.19576 A51 2.09509 -0.00000 0.00000 -0.00000 -0.00000 2.09509 A52 1.93201 -0.00000 0.00000 0.00000 0.00000 1.93201 A53 2.10273 0.00000 0.00000 -0.00000 -0.00000 2.10273 A54 2.24839 0.00000 0.00000 0.00000 0.00000 2.24839 A55 1.99678 -0.00000 0.00000 -0.00000 -0.00000 1.99678 A56 2.07776 0.00000 0.00000 -0.00000 -0.00000 2.07776 A57 2.20861 -0.00000 0.00000 0.00000 0.00000 2.20861 A58 2.11876 0.00000 0.00000 0.00000 0.00000 2.11876 A59 2.08765 -0.00000 0.00000 -0.00000 -0.00000 2.08765 A60 2.07678 -0.00000 0.00000 -0.00000 -0.00000 2.07678 A61 2.10771 -0.00000 0.00000 0.00000 0.00000 2.10771 A62 2.10200 0.00000 0.00000 0.00000 0.00000 2.10200 A63 2.07341 0.00000 0.00000 -0.00000 -0.00000 2.07341 A64 2.08894 0.00000 0.00000 0.00000 0.00000 2.08894 A65 2.09960 -0.00000 0.00000 -0.00000 -0.00000 2.09960 A66 2.09463 0.00000 0.00000 -0.00000 -0.00000 2.09463 A67 2.09625 0.00000 0.00000 -0.00000 -0.00000 2.09625 A68 2.09265 -0.00000 0.00000 0.00000 0.00000 2.09265 A69 2.09428 -0.00000 0.00000 0.00000 0.00000 2.09428 A70 2.08913 0.00000 0.00000 0.00000 0.00000 2.08913 A71 2.09442 0.00000 0.00000 -0.00000 -0.00000 2.09442 A72 2.09963 -0.00000 0.00000 -0.00000 -0.00000 2.09963 A73 2.10754 -0.00000 0.00000 0.00000 0.00000 2.10754 A74 2.07912 -0.00000 0.00000 -0.00000 -0.00000 2.07912 A75 2.09653 0.00000 0.00000 0.00000 0.00000 2.09653 A76 3.14130 0.00000 0.00000 0.00000 0.00000 3.14130 A77 3.14161 -0.00000 0.00000 -0.00000 -0.00000 3.14161 D1 0.00755 0.00000 0.00000 0.00000 0.00000 0.00755 D2 3.13403 0.00000 0.00000 0.00000 0.00000 3.13403 D3 -0.00857 0.00000 0.00000 0.00000 0.00000 -0.00857 D4 3.12222 -0.00000 0.00000 -0.00000 -0.00000 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2.44869 D42 -0.10131 0.00000 0.00000 0.00000 0.00000 -0.10130 D43 0.07857 -0.00000 0.00000 -0.00000 -0.00000 0.07857 D44 2.67211 0.00000 0.00000 -0.00000 -0.00000 2.67211 D45 -2.39380 0.00000 0.00000 -0.00000 -0.00000 -2.39380 D46 0.19973 0.00000 0.00000 0.00000 0.00000 0.19973 D47 -2.89633 -0.00000 0.00000 -0.00001 -0.00001 -2.89634 D48 0.26216 -0.00000 0.00000 -0.00001 -0.00001 0.26215 D49 -0.27479 -0.00000 0.00000 -0.00001 -0.00001 -0.27480 D50 2.88369 0.00000 0.00000 -0.00001 -0.00001 2.88369 D51 2.28131 -0.00000 0.00000 -0.00001 -0.00001 2.28130 D52 -0.84339 -0.00000 0.00000 -0.00001 -0.00001 -0.84340 D53 0.05889 -0.00000 0.00000 0.00001 0.00001 0.05891 D54 3.08812 -0.00000 0.00000 0.00001 0.00001 3.08813 D55 -2.51433 0.00000 0.00000 0.00001 0.00001 -2.51432 D56 0.51490 0.00000 0.00000 0.00001 0.00001 0.51491 D57 1.21945 0.00000 0.00000 0.00002 0.00002 1.21946 D58 -2.03451 0.00000 0.00000 0.00001 0.00001 -2.03450 D59 -0.22433 -0.00000 0.00000 0.00000 0.00000 -0.22433 D60 -2.56577 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0.00001 0.00001 -1.89425 D79 -2.68464 -0.00000 0.00000 0.00000 0.00000 -2.68463 D80 0.44103 0.00000 0.00000 0.00001 0.00001 0.44104 D81 0.00825 -0.00000 0.00000 -0.00000 -0.00000 0.00825 D82 3.13969 -0.00000 0.00000 -0.00000 -0.00000 3.13969 D83 -3.12139 0.00000 0.00000 0.00000 0.00000 -3.12139 D84 0.01005 -0.00000 0.00000 -0.00000 -0.00000 0.01005 D85 -2.95309 -0.00000 0.00000 -0.00001 -0.00001 -2.95310 D86 0.18897 -0.00000 0.00000 -0.00001 -0.00001 0.18896 D87 0.19908 -0.00000 0.00000 -0.00001 -0.00001 0.19907 D88 -2.94205 0.00000 0.00000 -0.00001 -0.00001 -2.94206 D89 -3.13228 0.00000 0.00000 0.00000 0.00000 -3.13228 D90 0.02182 0.00000 0.00000 0.00000 0.00000 0.02182 D91 0.00885 0.00000 0.00000 0.00000 0.00000 0.00885 D92 -3.12023 -0.00000 0.00000 -0.00000 -0.00000 -3.12023 D93 3.13425 -0.00000 0.00000 -0.00000 -0.00000 3.13425 D94 -0.00632 -0.00000 0.00000 -0.00000 -0.00000 -0.00632 D95 -0.00689 -0.00000 0.00000 -0.00000 -0.00000 -0.00689 D96 3.13573 0.00000 0.00000 0.00000 0.00000 3.13573 D97 -0.00478 -0.00000 0.00000 -0.00000 -0.00000 -0.00478 D98 -3.14010 -0.00000 0.00000 -0.00000 -0.00000 -3.14010 D99 3.12451 0.00000 0.00000 0.00000 0.00000 3.12451 D100 -0.01082 0.00000 0.00000 0.00000 0.00000 -0.01082 D101 -0.00135 -0.00000 0.00000 -0.00000 -0.00000 -0.00135 D102 -3.13954 -0.00000 0.00000 -0.00000 -0.00000 -3.13954 D103 3.13399 0.00000 0.00000 0.00000 0.00000 3.13399 D104 -0.00420 -0.00000 0.00000 0.00000 0.00000 -0.00420 D105 0.00328 0.00000 0.00000 0.00000 0.00000 0.00328 D106 -3.14003 -0.00000 0.00000 -0.00000 -0.00000 -3.14003 D107 3.14146 0.00000 0.00000 0.00000 0.00000 3.14146 D108 -0.00185 0.00000 0.00000 0.00000 0.00000 -0.00185 D109 0.00090 -0.00000 0.00000 -0.00000 -0.00000 0.00090 D110 3.14146 -0.00000 0.00000 -0.00000 -0.00000 3.14146 D111 -3.13897 0.00000 0.00000 0.00000 0.00000 -3.13897 D112 0.00159 -0.00000 0.00000 -0.00000 -0.00000 0.00159 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000101 0.000006 NO RMS Displacement 0.000019 0.000004 NO Predicted change in Energy=-1.284572D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.698679 5.255594 7.297047 2 9 0 -1.098354 8.020893 3.889310 3 9 0 3.916399 9.708262 4.006319 4 8 0 3.114788 5.639106 4.848437 5 1 0 3.293402 5.419492 3.912387 6 7 0 5.245573 7.458533 0.932338 7 7 0 4.379120 6.034029 2.446588 8 7 0 4.970313 7.082082 3.068841 9 7 0 2.057563 7.509874 8.469822 10 7 0 -0.507774 9.397720 15.390442 11 6 0 4.568092 6.309432 1.168426 12 6 0 5.475855 7.918176 2.150787 13 6 0 4.955349 7.170347 4.518974 14 6 0 3.553396 6.928321 5.047690 15 6 0 2.441491 8.032676 4.942343 16 6 0 1.081360 7.560696 4.600126 17 6 0 0.136002 8.437695 4.212877 18 6 0 0.376390 9.857412 4.376432 19 6 0 1.664971 10.258636 4.339131 20 6 0 2.680470 9.398542 4.454192 21 6 0 3.101102 7.551016 6.299585 22 6 0 2.320489 6.882247 7.360420 23 6 0 1.044254 5.475797 8.866504 24 6 0 1.333894 6.725476 9.339878 25 6 0 0.939471 7.282816 10.648341 26 6 0 0.403404 6.470794 11.655542 27 6 0 0.027335 7.009772 12.875248 28 6 0 0.189717 8.380499 13.107019 29 6 0 0.730831 9.201256 12.111631 30 6 0 1.101359 8.651355 10.894474 31 6 0 -0.196023 8.943302 14.369937 32 1 0 4.204352 5.657475 0.387733 33 1 0 5.989720 8.831440 2.410304 34 1 0 0.851256 6.506416 4.679772 35 1 0 -0.454214 10.488472 4.687236 36 1 0 3.741246 8.326369 6.707726 37 1 0 0.481679 4.685453 9.341300 38 1 0 0.286190 5.404478 11.497240 39 1 0 -0.385521 6.374029 13.650077 40 1 0 0.857194 10.262470 12.293495 41 1 0 1.520947 9.280577 10.118811 42 1 0 5.341396 8.145027 4.803980 43 1 0 5.601838 6.391942 4.932241 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.204128 0.000000 3 F 5.964346 5.292320 0.000000 4 O 2.854494 4.933904 4.231994 0.000000 5 H 3.745120 5.104443 4.334800 0.977917 0.000000 6 N 7.612024 7.021776 4.034519 4.815225 4.104796 7 N 5.596220 6.002649 4.018316 2.742878 1.924839 8 N 5.649547 6.195423 2.981011 2.948240 2.507550 9 N 2.566316 5.585879 5.311406 4.210929 5.164030 10 N 9.355677 11.598296 12.217528 11.763673 12.728746 11 C 6.848656 6.514670 4.475532 4.012968 3.153752 12 C 6.916675 6.800973 3.013190 4.248072 3.756296 13 C 4.689336 6.145505 2.789847 2.416797 2.489078 14 C 3.361190 4.916741 2.990702 1.376283 1.906062 15 C 3.715990 3.693172 2.420555 2.488237 2.935181 16 C 3.601105 2.338417 3.605841 2.808736 3.154500 17 C 4.698918 1.342407 3.993545 4.136327 4.378243 18 C 5.608490 2.405194 3.562428 5.051309 5.330987 19 C 5.812128 3.584104 2.341495 4.868410 5.123593 20 C 5.119546 4.061591 1.350569 3.804920 4.062274 21 C 2.868917 4.864734 3.252304 2.400296 3.206101 22 C 1.742603 5.003360 4.667257 2.913137 3.869773 23 C 1.714631 5.986715 7.055805 4.523123 5.441058 24 C 2.542987 6.107588 6.634244 4.952254 5.916326 25 C 3.989636 7.098027 7.672115 6.408796 7.374689 26 C 4.706477 8.060549 9.018478 7.374279 8.331492 27 C 6.081682 9.112444 10.053088 8.708662 9.671042 28 C 6.767405 9.314215 9.923399 9.180166 10.146017 29 C 6.299619 8.505630 8.723587 8.433632 9.385952 30 C 4.982918 7.369433 7.515862 7.048553 7.999970 31 C 8.198467 10.559762 11.175945 10.608399 11.573835 32 H 7.360606 6.779785 5.439298 4.591881 3.648240 33 H 7.421588 7.285962 2.759482 4.939709 4.600844 34 H 3.022054 2.592191 4.483353 2.429867 2.781071 35 H 6.231298 2.672181 4.491618 6.023298 6.351344 36 H 3.734841 5.608789 3.039393 3.327279 4.057636 37 H 2.446451 6.583758 8.092462 5.294198 6.157735 38 H 4.433837 8.163528 9.370959 7.229287 8.159261 39 H 6.779070 9.924358 11.073649 9.500587 10.453144 40 H 7.123300 8.915109 8.851168 9.049923 9.981608 41 H 4.918784 6.874171 6.579032 6.601324 7.521254 42 H 5.275755 6.505568 2.260661 3.352521 3.523884 43 H 4.703004 6.973791 3.833538 2.599847 2.704559 6 7 8 9 10 6 N 0.000000 7 N 2.252311 0.000000 8 N 2.186807 1.354668 0.000000 9 N 8.184112 6.621714 6.151237 0.000000 10 N 15.681142 14.238663 13.681867 7.618393 0.000000 11 C 1.354677 1.321081 2.090536 7.813718 15.413230 12 C 1.322467 2.200077 1.340690 7.195946 14.604155 13 C 3.609880 2.432703 1.452894 4.911378 12.369144 14 C 4.481150 2.871813 2.438676 3.779776 11.382599 15 C 4.926729 3.738688 3.287641 3.586618 10.941859 16 C 5.550115 4.224176 4.206883 3.991253 11.060331 17 C 6.150480 5.186659 5.149473 4.761809 11.237173 18 C 6.428479 5.862116 5.524164 5.009302 11.058999 19 C 5.680450 5.366155 4.757039 4.977191 11.295729 20 C 4.769364 4.270343 3.539571 4.481112 11.391509 21 C 5.780540 4.333609 3.761856 2.408442 9.953793 22 C 7.085793 5.394737 5.047689 1.301468 8.877383 23 C 9.194200 7.255914 7.183801 2.306864 7.768657 24 C 9.301899 7.567625 7.257866 1.376944 6.866000 25 C 10.628927 8.981058 8.587014 2.459193 5.390256 26 C 11.807173 10.040016 9.744833 3.736943 4.831834 27 C 13.040878 11.342269 10.981980 4.876445 3.509251 28 C 13.214936 11.691955 11.193972 5.074488 2.595237 29 C 12.181813 10.805295 10.209611 4.228920 3.510462 30 C 10.855481 9.431908 8.869722 2.845390 4.833229 31 C 14.573419 13.098170 12.564631 6.476475 1.159791 32 H 2.150476 2.100290 3.131220 8.565060 16.163999 33 H 2.150119 3.228136 2.129111 7.343442 14.526599 34 H 5.853187 4.201914 4.460171 4.102021 11.176988 35 H 7.467754 6.944327 6.606678 5.430380 10.758775 36 H 6.030858 4.880472 4.037369 2.570298 9.725817 37 H 10.054616 8.034038 8.076845 3.349663 7.731532 38 H 11.850391 9.953025 9.787404 4.090931 5.633239 39 H 13.950852 12.179310 11.880609 5.838994 3.490920 40 H 12.497832 11.280304 10.588998 4.861908 3.493137 41 H 10.078887 8.807510 8.150680 2.478409 5.649737 42 H 3.933201 3.307505 2.068397 4.962396 12.159573 43 H 4.154968 2.793137 2.085036 5.130900 12.479425 11 12 13 14 15 11 C 0.000000 12 C 2.092157 0.000000 13 C 3.480993 2.537417 0.000000 14 C 4.057255 3.614929 1.517758 0.000000 15 C 4.662022 4.124714 2.691158 1.570678 0.000000 16 C 5.049706 5.043673 3.894451 2.590593 1.479808 17 C 5.782871 5.747707 4.992591 3.828015 2.451824 18 C 6.360018 5.892256 5.311073 4.373046 2.813283 19 C 5.837609 4.978899 4.516243 3.893482 2.433464 20 C 4.888964 3.912970 3.184983 2.686304 1.470032 21 C 5.479268 4.794453 2.598791 1.469544 1.584041 22 C 6.612157 6.178168 3.885782 2.621241 2.680527 23 C 8.507220 8.408636 6.088447 4.794681 4.887632 24 C 8.798054 8.382208 6.045987 4.836343 4.719519 25 C 10.197213 9.653543 7.328647 6.190764 5.947837 26 C 11.284957 10.870375 8.493537 7.334541 7.187511 27 C 12.576113 12.063401 9.702496 8.585477 8.354966 28 C 12.883690 12.173578 9.895970 8.853018 8.476638 29 C 11.951608 11.107653 8.922980 7.939293 7.462615 30 C 10.587674 9.804378 7.595632 6.570100 6.132420 31 C 14.279844 13.510319 11.257063 10.248052 9.831848 32 H 1.080203 3.136216 4.463175 4.873807 5.430813 33 H 3.150208 1.079563 2.876741 4.063661 4.431611 34 H 5.116954 5.456716 4.160557 2.759515 2.219743 35 H 7.420913 6.943033 6.348357 5.372666 3.805407 36 H 5.952777 4.892973 2.757003 2.178427 2.211831 37 H 9.280730 9.332512 7.031590 5.735939 5.864775 38 H 11.217755 10.982144 8.579950 7.388737 7.383726 39 H 13.428852 12.998993 10.608302 9.477520 9.304179 40 H 12.375962 11.388691 9.316613 8.419486 7.843559 41 H 9.910710 8.999269 6.899736 5.948128 5.403746 42 H 4.145438 2.666267 1.086398 2.176399 2.905378 43 H 3.904067 3.175177 1.093001 2.120648 3.560885 16 17 18 19 20 16 C 0.000000 17 C 1.346399 0.000000 18 C 2.412866 1.449183 0.000000 19 C 2.772652 2.381074 1.350117 0.000000 20 C 2.440518 2.730527 2.350616 1.335754 0.000000 21 C 2.639623 3.732608 4.054877 3.638276 2.644949 22 C 3.100799 4.135024 4.640615 4.577979 3.861022 23 C 4.748702 5.590529 6.309148 6.614979 6.126470 24 C 4.819400 5.536496 5.946565 6.131909 5.729614 25 C 6.056257 6.587451 6.803120 7.013415 6.773098 26 C 7.171220 7.702822 8.028409 8.334817 8.100382 27 C 8.360151 8.779946 8.969992 9.279131 9.146559 28 C 8.592690 8.894488 8.856594 9.087334 9.061549 29 C 7.696558 7.957837 7.771066 7.899521 7.904201 30 C 6.388173 6.754354 6.668209 6.773000 6.673014 31 C 9.949498 10.175055 10.051536 10.286422 10.334576 32 H 5.578493 6.238014 6.942801 6.575156 5.731831 33 H 5.522871 6.137614 6.035541 4.945777 3.930676 34 H 1.082034 2.111733 3.398041 3.854519 3.429475 35 H 3.307181 2.186106 1.088457 2.159849 3.326936 36 H 3.478969 4.385710 4.370501 3.695243 2.711682 37 H 5.577219 6.363925 7.170088 7.581705 7.136646 38 H 7.269921 7.892079 8.398967 8.757991 8.443320 39 H 9.244541 9.674268 9.935540 10.295068 10.154423 40 H 8.157068 8.315426 7.941985 7.995276 8.094775 41 H 5.797164 6.124425 5.883677 5.863620 5.783279 42 H 4.304754 5.247017 5.269379 4.266091 2.962124 43 H 4.680920 5.880302 6.294737 5.549956 4.219308 21 22 23 24 25 21 C 0.000000 22 C 1.477153 0.000000 23 C 3.889246 2.423874 0.000000 24 C 3.612191 2.217251 1.367359 0.000000 25 C 4.863770 3.588606 2.539929 1.475897 0.000000 26 C 6.093499 4.721502 3.029759 2.508580 1.400429 27 C 7.278759 5.973956 4.411035 3.779783 2.421913 28 C 7.450192 6.309385 5.210517 4.270783 2.795020 29 C 6.490097 5.520763 4.950569 3.765075 2.421810 30 C 5.130568 4.135887 3.768301 2.485931 1.399889 31 C 8.828368 7.727490 6.621907 5.706215 4.230465 32 H 6.304970 7.325802 9.050348 9.461557 10.889502 33 H 5.010998 6.462682 8.797755 8.609924 9.786138 34 H 2.962564 3.079897 4.316035 4.690151 6.019501 35 H 4.885549 5.277286 6.696164 6.245363 6.910381 36 H 1.085143 2.128391 4.478822 3.909786 4.946452 37 H 4.932024 3.482960 1.080076 2.210874 2.943505 38 H 6.288639 4.841018 2.738707 2.738052 2.162304 39 H 8.220194 6.865899 5.072834 4.653786 3.404691 40 H 6.950832 6.156490 5.889949 4.632648 3.404650 41 H 4.480486 3.741654 4.033840 2.677736 2.146991 42 H 2.758369 4.154020 6.488014 6.216877 7.367286 43 H 3.076811 4.111412 6.090101 6.144417 7.430015 26 27 28 29 30 26 C 0.000000 27 C 1.385499 0.000000 28 C 2.408199 1.399635 0.000000 29 C 2.787589 2.425000 1.399015 0.000000 30 C 2.412719 2.787793 2.408279 1.386057 0.000000 31 C 3.720289 2.454083 1.435446 2.454699 3.721193 32 H 11.919405 13.236851 13.612949 12.730810 11.357090 33 H 11.056853 12.181279 12.176333 11.041214 9.793347 34 H 6.990222 8.252154 8.658424 7.906275 6.579197 35 H 8.089162 8.909365 8.703502 7.627772 6.657673 36 H 6.250218 7.318804 7.318964 6.247416 4.960189 37 H 2.923916 4.254136 5.283866 5.303705 4.304036 38 H 1.084356 2.131403 3.384877 3.871783 3.401476 39 H 2.147077 1.083965 2.156788 3.406798 3.871741 40 H 3.871655 3.406926 2.156191 1.084074 2.147689 41 H 3.391951 3.871096 3.392890 2.145206 1.083341 42 H 8.609920 9.730026 9.774236 8.704866 7.438306 43 H 8.498983 9.723588 10.003619 9.119353 7.804325 31 32 33 34 35 31 C 0.000000 32 H 15.022050 0.000000 33 H 13.465093 4.165620 0.000000 34 H 10.046616 5.512309 6.079476 0.000000 35 H 9.808614 7.970351 7.032386 4.190594 0.000000 36 H 8.636676 6.876029 4.876327 3.972010 5.134098 37 H 6.623877 9.745229 9.775808 5.018201 7.497416 38 H 4.583469 11.782918 11.262625 6.929028 8.530612 39 H 2.674934 14.052408 13.153519 9.056132 9.862347 40 H 2.676019 13.196841 11.228007 8.489803 7.721790 41 H 4.597153 10.724804 8.921476 6.142280 5.904429 42 H 11.081867 5.194615 2.573164 4.781405 6.252556 43 H 11.366386 4.810921 3.530123 4.758663 7.315555 36 37 38 39 40 36 H 0.000000 37 H 5.551284 0.000000 38 H 6.588953 2.281072 0.000000 39 H 8.308916 4.708385 2.454778 0.000000 40 H 6.577770 6.321359 4.955820 4.301700 0.000000 41 H 4.180399 4.774910 4.295211 4.955047 2.476678 42 H 2.493514 7.494850 8.824140 10.685853 8.982453 43 H 3.218098 6.969070 8.504729 10.575891 9.575004 41 42 43 41 H 0.000000 42 H 6.643247 0.000000 43 H 7.204054 1.776960 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3249931 0.0642613 0.0618947 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.0094141084 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2862.9752930053 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ 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-94797.chk" B after Tr= 0.000029 -0.000022 0.000015 Rot= 1.000000 0.000000 -0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36561243. Iteration 1 A*A^-1 deviation from unit magnitude is 4.66D-15 for 1314. Iteration 1 A*A^-1 deviation from orthogonality is 2.52D-15 for 3279 1792. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1314. Iteration 1 A^-1*A deviation from orthogonality is 2.45D-15 for 2500 1753. Error on total polarization charges = 0.00838 SCF Done: E(RwB97XD) = -1754.31092692 A.U. after 3 cycles NFock= 3 Conv=0.85D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001530 -0.000000303 0.000000107 2 9 -0.000000146 -0.000002416 -0.000000195 3 9 -0.000001316 0.000001081 0.000000016 4 8 0.000001441 0.000000669 0.000000053 5 1 0.000001663 0.000000595 0.000000238 6 7 0.000000292 0.000001958 0.000000049 7 7 0.000001598 0.000001252 0.000000146 8 7 0.000000573 0.000001756 0.000000223 9 7 -0.000000010 0.000000030 0.000000024 10 7 -0.000001546 -0.000001466 -0.000000252 11 6 0.000001081 0.000001149 0.000000269 12 6 -0.000000304 0.000002189 0.000000187 13 6 0.000000456 0.000001876 -0.000000006 14 6 0.000000498 0.000000639 0.000000154 15 6 -0.000000332 0.000000291 -0.000000090 16 6 0.000000203 -0.000000882 0.000000061 17 6 -0.000000573 -0.000001654 -0.000000143 18 6 -0.000001566 -0.000001413 -0.000000234 19 6 -0.000001593 -0.000000305 -0.000000222 20 6 -0.000001198 -0.000000021 0.000000002 21 6 0.000000223 0.000000644 -0.000000057 22 6 0.000000446 0.000000165 0.000000033 23 6 0.000001365 -0.000000667 0.000000054 24 6 0.000000481 -0.000000479 0.000000058 25 6 0.000000014 -0.000000704 -0.000000033 26 6 0.000000593 -0.000000978 -0.000000107 27 6 0.000000133 -0.000001473 -0.000000104 28 6 -0.000000741 -0.000001092 -0.000000251 29 6 -0.000001216 -0.000000538 -0.000000387 30 6 -0.000000920 -0.000000542 -0.000000115 31 6 -0.000001436 -0.000001034 0.000000208 32 1 0.000001684 0.000001035 0.000000189 33 1 -0.000000732 0.000002484 0.000000123 34 1 0.000000858 -0.000001010 0.000000015 35 1 -0.000001966 -0.000001937 -0.000000319 36 1 -0.000000506 0.000001057 0.000000048 37 1 0.000001945 -0.000001017 0.000000090 38 1 0.000001330 -0.000001018 0.000000069 39 1 0.000000568 -0.000001422 -0.000000001 40 1 -0.000002087 -0.000000597 -0.000000172 41 1 -0.000001341 -0.000000273 -0.000000090 42 1 -0.000000319 0.000002062 0.000000120 43 1 0.000000871 0.000002308 0.000000242 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002484 RMS 0.000000972 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000524 RMS 0.000000118 Search for a local minimum. Step number 83 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 83 DE= 1.77D-11 DEPred=-1.28D-11 R=-1.38D+00 Trust test=-1.38D+00 RLast= 9.95D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 -1 0 0 0 -1 ITU= 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 ITU= 0 -1 0 -1 0 0 -1 0 -1 -1 -1 -1 0 -1 -1 0 -1 -1 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 ITU= -1 1 0 Eigenvalues --- 0.00168 0.00215 0.00434 0.00955 0.01154 Eigenvalues --- 0.01237 0.01547 0.01591 0.01647 0.01814 Eigenvalues --- 0.01862 0.01932 0.01977 0.02040 0.02102 Eigenvalues --- 0.02114 0.02146 0.02157 0.02165 0.02197 Eigenvalues --- 0.02213 0.02224 0.02249 0.02254 0.02388 Eigenvalues --- 0.02466 0.02519 0.02535 0.02596 0.02723 Eigenvalues --- 0.03253 0.03465 0.05018 0.05365 0.05555 Eigenvalues --- 0.05815 0.06022 0.06563 0.07006 0.07298 Eigenvalues --- 0.07896 0.08258 0.09220 0.10224 0.12184 Eigenvalues --- 0.12987 0.14999 0.15845 0.15879 0.15958 Eigenvalues --- 0.15982 0.16000 0.16009 0.16014 0.16120 Eigenvalues --- 0.16602 0.17765 0.19129 0.20446 0.20816 Eigenvalues --- 0.22016 0.22671 0.22833 0.22998 0.23831 Eigenvalues --- 0.24000 0.24271 0.24630 0.24666 0.25001 Eigenvalues --- 0.25065 0.25388 0.25493 0.26004 0.28204 Eigenvalues --- 0.29329 0.29821 0.30461 0.30918 0.32399 Eigenvalues --- 0.33234 0.34182 0.34348 0.34827 0.34987 Eigenvalues --- 0.35157 0.35182 0.35276 0.35378 0.35412 Eigenvalues --- 0.35434 0.35453 0.35624 0.35695 0.35784 Eigenvalues --- 0.35996 0.36185 0.36783 0.40343 0.41993 Eigenvalues --- 0.42347 0.42569 0.44075 0.45826 0.46573 Eigenvalues --- 0.46622 0.47772 0.48204 0.49073 0.50344 Eigenvalues --- 0.50795 0.51296 0.51781 0.52461 0.53606 Eigenvalues --- 0.54890 0.56465 0.56880 0.58216 0.61205 Eigenvalues --- 0.64566 0.68663 1.28347 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 83 82 81 80 79 78 77 76 75 74 RFO step: Lambda=-2.79339715D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.19017 0.80983 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001635 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29304 0.00000 0.00000 -0.00000 0.00000 3.29304 R2 3.24018 0.00000 -0.00000 0.00000 -0.00000 3.24018 R3 2.53678 -0.00000 -0.00000 0.00000 -0.00000 2.53678 R4 2.55221 0.00000 0.00000 -0.00000 0.00000 2.55221 R5 1.84800 -0.00000 -0.00000 -0.00000 -0.00000 1.84800 R6 2.60080 -0.00000 -0.00000 0.00000 -0.00000 2.60080 R7 2.55997 0.00000 0.00000 -0.00000 0.00000 2.55997 R8 2.49910 0.00000 -0.00000 0.00000 -0.00000 2.49910 R9 2.55995 -0.00000 0.00000 -0.00000 0.00000 2.55995 R10 2.49648 -0.00000 -0.00000 0.00000 -0.00000 2.49648 R11 2.53354 -0.00000 0.00000 0.00000 0.00000 2.53354 R12 2.74557 -0.00000 -0.00000 0.00000 -0.00000 2.74557 R13 2.45942 0.00000 0.00000 0.00000 0.00000 2.45942 R14 2.60205 -0.00000 0.00000 -0.00000 0.00000 2.60205 R15 2.19169 -0.00000 -0.00000 0.00000 0.00000 2.19169 R16 2.04129 0.00000 -0.00000 -0.00000 -0.00000 2.04129 R17 2.04008 0.00000 -0.00000 0.00000 -0.00000 2.04008 R18 2.86815 -0.00000 0.00000 -0.00000 0.00000 2.86815 R19 2.05300 -0.00000 -0.00000 -0.00000 -0.00000 2.05300 R20 2.06547 -0.00000 -0.00000 -0.00000 -0.00000 2.06547 R21 2.96815 -0.00000 0.00000 -0.00000 0.00000 2.96815 R22 2.77704 -0.00000 -0.00000 0.00000 -0.00000 2.77704 R23 2.79643 -0.00000 -0.00000 0.00000 -0.00000 2.79643 R24 2.77796 -0.00000 -0.00000 0.00000 -0.00000 2.77796 R25 2.99340 0.00000 0.00000 0.00000 0.00000 2.99340 R26 2.54433 0.00000 0.00000 -0.00000 0.00000 2.54433 R27 2.04475 -0.00000 0.00000 -0.00000 -0.00000 2.04475 R28 2.73856 0.00000 -0.00000 0.00000 -0.00000 2.73856 R29 2.55135 0.00000 0.00000 -0.00000 0.00000 2.55135 R30 2.05689 0.00000 0.00000 -0.00000 0.00000 2.05689 R31 2.52421 0.00000 0.00000 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-0.00000 -0.00000 0.02182 D91 0.00885 -0.00000 -0.00000 -0.00000 -0.00000 0.00885 D92 -3.12023 0.00000 0.00000 -0.00000 0.00000 -3.12023 D93 3.13425 0.00000 0.00000 -0.00000 0.00000 3.13425 D94 -0.00632 0.00000 0.00000 -0.00000 0.00000 -0.00632 D95 -0.00689 0.00000 0.00000 0.00000 0.00000 -0.00689 D96 3.13573 -0.00000 -0.00000 0.00000 -0.00000 3.13573 D97 -0.00478 0.00000 0.00000 -0.00000 0.00000 -0.00478 D98 -3.14010 0.00000 0.00000 -0.00000 0.00000 -3.14010 D99 3.12451 -0.00000 -0.00000 0.00000 -0.00000 3.12451 D100 -0.01082 -0.00000 -0.00000 0.00000 -0.00000 -0.01082 D101 -0.00135 0.00000 0.00000 0.00000 0.00000 -0.00135 D102 -3.13954 0.00000 0.00000 -0.00000 0.00000 -3.13954 D103 3.13399 -0.00000 -0.00000 0.00000 -0.00000 3.13399 D104 -0.00420 0.00000 -0.00000 0.00000 0.00000 -0.00420 D105 0.00328 -0.00000 -0.00000 0.00000 -0.00000 0.00328 D106 -3.14003 0.00000 0.00000 0.00000 0.00000 -3.14003 D107 3.14146 -0.00000 -0.00000 0.00000 -0.00000 3.14146 D108 -0.00185 -0.00000 -0.00000 0.00000 -0.00000 -0.00185 D109 0.00090 -0.00000 0.00000 -0.00000 0.00000 0.00090 D110 3.14146 0.00000 0.00000 -0.00000 0.00000 3.14146 D111 -3.13897 -0.00000 -0.00000 -0.00000 -0.00000 -3.13897 D112 0.00159 0.00000 0.00000 -0.00000 0.00000 0.00159 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000077 0.000006 NO RMS Displacement 0.000016 0.000004 NO Predicted change in Energy=-5.501127D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.698658 5.255603 7.297039 2 9 0 -1.098348 8.020891 3.889275 3 9 0 3.916403 9.708270 4.006335 4 8 0 3.114786 5.639110 4.848439 5 1 0 3.293413 5.419490 3.912393 6 7 0 5.245562 7.458531 0.932344 7 7 0 4.379146 6.034011 2.446600 8 7 0 4.970317 7.082080 3.068848 9 7 0 2.057556 7.509877 8.469822 10 7 0 -0.507746 9.397707 15.390459 11 6 0 4.568109 6.309415 1.168437 12 6 0 5.475836 7.918184 2.150790 13 6 0 4.955348 7.170351 4.518981 14 6 0 3.553393 6.928325 5.047692 15 6 0 2.441487 8.032680 4.942340 16 6 0 1.081360 7.560699 4.600114 17 6 0 0.136005 8.437695 4.212852 18 6 0 0.376389 9.857412 4.376404 19 6 0 1.664970 10.258639 4.339115 20 6 0 2.680468 9.398546 4.454190 21 6 0 3.101093 7.551022 6.299584 22 6 0 2.320477 6.882252 7.360418 23 6 0 1.044237 5.475804 8.866499 24 6 0 1.333885 6.725480 9.339877 25 6 0 0.939468 7.282816 10.648343 26 6 0 0.403402 6.470792 11.655543 27 6 0 0.027341 7.009767 12.875253 28 6 0 0.189730 8.380493 13.107028 29 6 0 0.730843 9.201252 12.111641 30 6 0 1.101363 8.651354 10.894480 31 6 0 -0.196002 8.943292 14.369950 32 1 0 4.204382 5.657446 0.387747 33 1 0 5.989681 8.831460 2.410303 34 1 0 0.851256 6.506419 4.679761 35 1 0 -0.454220 10.488473 4.687195 36 1 0 3.741235 8.326374 6.707727 37 1 0 0.481658 4.685462 9.341293 38 1 0 0.286183 5.404478 11.497237 39 1 0 -0.385514 6.374023 13.650082 40 1 0 0.857211 10.262464 12.293509 41 1 0 1.520951 9.280578 10.118818 42 1 0 5.341393 8.145032 4.803986 43 1 0 5.601836 6.391948 4.932252 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.204125 0.000000 3 F 5.964341 5.292323 0.000000 4 O 2.854495 4.933900 4.231996 0.000000 5 H 3.745121 5.104448 4.334809 0.977917 0.000000 6 N 7.612015 7.021744 4.034527 4.815216 4.104786 7 N 5.596222 6.002661 4.018343 2.742879 1.924838 8 N 5.649546 6.195415 2.981021 2.948237 2.507545 9 N 2.566316 5.585900 5.311398 4.210928 5.164031 10 N 9.355677 11.598348 12.217521 11.763672 12.728748 11 C 6.848652 6.514664 4.475555 4.012963 3.153746 12 C 6.916668 6.800940 3.013185 4.248064 3.756287 13 C 4.689339 6.145501 2.789846 2.416798 2.489074 14 C 3.361190 4.916739 2.990701 1.376282 1.906063 15 C 3.715987 3.693172 2.420554 2.488238 2.935188 16 C 3.601101 2.338417 3.605843 2.808734 3.154507 17 C 4.698915 1.342407 3.993548 4.136325 4.378249 18 C 5.608489 2.405194 3.562429 5.051308 5.330993 19 C 5.812127 3.584105 2.341495 4.868411 5.123601 20 C 5.119543 4.061591 1.350569 3.804921 4.062281 21 C 2.868917 4.864738 3.252297 2.400295 3.206102 22 C 1.742603 5.003368 4.667250 2.913137 3.869774 23 C 1.714631 5.986726 7.055799 4.523124 5.441059 24 C 2.542986 6.107611 6.634237 4.952254 5.916328 25 C 3.989636 7.098059 7.672107 6.408796 7.374690 26 C 4.706477 8.060582 9.018470 7.374277 8.331492 27 C 6.081682 9.112483 10.053080 8.708660 9.671042 28 C 6.767405 9.314260 9.923391 9.180165 10.146019 29 C 6.299619 8.505675 8.723580 8.433632 9.385955 30 C 4.982918 7.369472 7.515854 7.048553 7.999973 31 C 8.198467 10.559811 11.175938 10.608398 11.573837 32 H 7.360602 6.779788 5.439327 4.591877 3.648235 33 H 7.421578 7.285914 2.759455 4.939699 4.600834 34 H 3.022048 2.592190 4.483356 2.429865 2.781078 35 H 6.231299 2.672179 4.491618 6.023298 6.351350 36 H 3.734842 5.608793 3.039381 3.327278 4.057636 37 H 2.446451 6.583768 8.092456 5.294199 6.157736 38 H 4.433837 8.163555 9.370951 7.229285 8.159259 39 H 6.779069 9.924397 11.073642 9.500585 10.453144 40 H 7.123300 8.915156 8.851160 9.049924 9.981612 41 H 4.918784 6.874209 6.579024 6.601325 7.521258 42 H 5.275759 6.505565 2.260654 3.352521 3.523881 43 H 4.703010 6.973789 3.833536 2.599848 2.704553 6 7 8 9 10 6 N 0.000000 7 N 2.252311 0.000000 8 N 2.186807 1.354668 0.000000 9 N 8.184106 6.621719 6.151236 0.000000 10 N 15.681137 14.238668 13.681864 7.618392 0.000000 11 C 1.354677 1.321081 2.090537 7.813719 15.413233 12 C 1.322467 2.200077 1.340690 7.195937 14.604146 13 C 3.609881 2.432702 1.452894 4.911376 12.369137 14 C 4.481144 2.871819 2.438676 3.779775 11.382598 15 C 4.926718 3.738705 3.287642 3.586622 10.941868 16 C 5.550095 4.224191 4.206880 3.991264 11.060353 17 C 6.150453 5.186674 5.149467 4.761827 11.237213 18 C 6.428455 5.862133 5.524161 5.009323 11.059043 19 C 5.680435 5.366176 4.757040 4.977204 11.295756 20 C 4.769357 4.270365 3.539575 4.481115 11.391519 21 C 5.780534 4.333615 3.761856 2.408442 9.953793 22 C 7.085785 5.394741 5.047688 1.301468 8.877383 23 C 9.194191 7.255916 7.183800 2.306865 7.768657 24 C 9.301892 7.567629 7.257865 1.376944 6.866000 25 C 10.628921 8.981062 8.587012 2.459193 5.390256 26 C 11.807165 10.040017 9.744830 3.736943 4.831834 27 C 13.040870 11.342271 10.981977 4.876444 3.509251 28 C 13.214931 11.691959 11.193969 5.074488 2.595237 29 C 12.181808 10.805302 10.209610 4.228920 3.510462 30 C 10.855477 9.431915 8.869721 2.845390 4.833229 31 C 14.573414 13.098175 12.564628 6.476474 1.159791 32 H 2.150476 2.100290 3.131220 8.565063 16.164006 33 H 2.150119 3.228136 2.129111 7.343429 14.526584 34 H 5.853168 4.201926 4.460167 4.102030 11.177008 35 H 7.467728 6.944344 6.606675 5.430407 10.758834 36 H 6.030854 4.880478 4.037369 2.570295 9.725813 37 H 10.054607 8.034039 8.076844 3.349663 7.731532 38 H 11.850382 9.953024 9.787400 4.090931 5.633239 39 H 13.950844 12.179310 11.880605 5.838994 3.490920 40 H 12.497830 11.280313 10.588997 4.861908 3.493138 41 H 10.078884 8.807520 8.150681 2.478410 5.649737 42 H 3.933202 3.307506 2.068397 4.962394 12.159566 43 H 4.154973 2.793127 2.085036 5.130895 12.479410 11 12 13 14 15 11 C 0.000000 12 C 2.092157 0.000000 13 C 3.480992 2.537418 0.000000 14 C 4.057255 3.614921 1.517758 0.000000 15 C 4.662027 4.124698 2.691160 1.570680 0.000000 16 C 5.049706 5.043650 3.894450 2.590593 1.479808 17 C 5.782870 5.747677 4.992589 3.828015 2.451823 18 C 6.360020 5.892226 5.311073 4.373047 2.813283 19 C 5.837618 4.978875 4.516244 3.893484 2.433465 20 C 4.888976 3.912953 3.184984 2.686305 1.470031 21 C 5.479269 4.794445 2.598791 1.469544 1.584042 22 C 6.612156 6.178160 3.885783 2.621241 2.680528 23 C 8.507216 8.408629 6.088447 4.794681 4.887632 24 C 8.798053 8.382199 6.045985 4.836342 4.719522 25 C 10.197213 9.653535 7.328644 6.190764 5.947843 26 C 11.284955 10.870366 8.493533 7.334539 7.187516 27 C 12.576112 12.063392 9.702490 8.585475 8.354973 28 C 12.883692 12.173570 9.895964 8.853017 8.476646 29 C 11.951612 11.107645 8.922975 7.939292 7.462624 30 C 10.587678 9.804370 7.595628 6.570100 6.132428 31 C 14.279846 13.510310 11.257057 10.248051 9.831857 32 H 1.080203 3.136216 4.463174 4.873809 5.430824 33 H 3.150208 1.079563 2.876743 4.063649 4.431584 34 H 5.116952 5.456695 4.160556 2.759515 2.219742 35 H 7.420914 6.943003 6.348358 5.372669 3.805408 36 H 5.952779 4.892968 2.757004 2.178427 2.211831 37 H 9.280726 9.332504 7.031591 5.735939 5.864775 38 H 11.217749 10.982135 8.579945 7.388734 7.383730 39 H 13.428850 12.998983 10.608296 9.477518 9.304185 40 H 12.375968 11.388683 9.316608 8.419486 7.843568 41 H 9.910716 8.999262 6.899733 5.948128 5.403755 42 H 4.145440 2.666268 1.086398 2.176399 2.905378 43 H 3.904063 3.175185 1.093001 2.120648 3.560886 16 17 18 19 20 16 C 0.000000 17 C 1.346399 0.000000 18 C 2.412866 1.449183 0.000000 19 C 2.772653 2.381075 1.350117 0.000000 20 C 2.440518 2.730526 2.350615 1.335754 0.000000 21 C 2.639624 3.732612 4.054883 3.638280 2.644948 22 C 3.100803 4.135032 4.640624 4.577985 3.861021 23 C 4.748706 5.590538 6.309157 6.614985 6.126469 24 C 4.819410 5.536513 5.946584 6.131921 5.729617 25 C 6.056272 6.587476 6.803147 7.013432 6.773103 26 C 7.171234 7.702847 8.028436 8.334834 8.100386 27 C 8.360168 8.779976 8.970025 9.279151 9.146565 28 C 8.592710 8.894522 8.856632 9.087358 9.061557 29 C 7.696579 7.957872 7.771105 7.899546 7.904209 30 C 6.388191 6.754386 6.668244 6.773022 6.673021 31 C 9.949519 10.175092 10.051577 10.286448 10.334585 32 H 5.578501 6.238021 6.942812 6.575173 5.731850 33 H 5.522836 6.137569 6.035494 4.945734 3.930642 34 H 1.082034 2.111733 3.398041 3.854521 3.429475 35 H 3.307181 2.186105 1.088457 2.159849 3.326936 36 H 3.478970 4.385713 4.370508 3.695247 2.711680 37 H 5.577222 6.363932 7.170095 7.581709 7.136645 38 H 7.269932 7.892099 8.398989 8.758005 8.443322 39 H 9.244557 9.674297 9.935572 10.295088 10.154428 40 H 8.157090 8.315464 7.942028 7.995303 8.094785 41 H 5.797182 6.124456 5.883713 5.863643 5.783287 42 H 4.304753 5.247015 5.269378 4.266091 2.962124 43 H 4.680919 5.880300 6.294737 5.549958 4.219309 21 22 23 24 25 21 C 0.000000 22 C 1.477153 0.000000 23 C 3.889246 2.423875 0.000000 24 C 3.612191 2.217251 1.367359 0.000000 25 C 4.863770 3.588606 2.539929 1.475897 0.000000 26 C 6.093499 4.721501 3.029759 2.508580 1.400429 27 C 7.278759 5.973955 4.411035 3.779783 2.421913 28 C 7.450192 6.309385 5.210517 4.270783 2.795020 29 C 6.490097 5.520763 4.950568 3.765075 2.421810 30 C 5.130568 4.135887 3.768301 2.485931 1.399889 31 C 8.828367 7.727490 6.621907 5.706215 4.230465 32 H 6.304974 7.325803 9.050345 9.461558 10.889505 33 H 5.010985 6.462670 8.797745 8.609912 9.786125 34 H 2.962564 3.079900 4.316038 4.690159 6.019514 35 H 4.885557 5.277299 6.696178 6.245389 6.910418 36 H 1.085143 2.128390 4.478822 3.909784 4.946450 37 H 4.932024 3.482960 1.080076 2.210874 2.943505 38 H 6.288638 4.841017 2.738707 2.738052 2.162304 39 H 8.220193 6.865898 5.072834 4.653786 3.404691 40 H 6.950832 6.156490 5.889948 4.632648 3.404650 41 H 4.480487 3.741655 4.033840 2.677736 2.146991 42 H 2.758370 4.154021 6.488015 6.216877 7.367284 43 H 3.076811 4.111411 6.090101 6.144413 7.430008 26 27 28 29 30 26 C 0.000000 27 C 1.385499 0.000000 28 C 2.408199 1.399635 0.000000 29 C 2.787589 2.425000 1.399015 0.000000 30 C 2.412719 2.787793 2.408279 1.386057 0.000000 31 C 3.720289 2.454083 1.435446 2.454699 3.721193 32 H 11.919405 13.236852 13.612955 12.730818 11.357098 33 H 11.056840 12.181266 12.176318 11.041199 9.793332 34 H 6.990234 8.252168 8.658441 7.906293 6.579213 35 H 8.089199 8.909410 8.703553 7.627825 6.657720 36 H 6.250215 7.318800 7.318960 6.247412 4.960186 37 H 2.923916 4.254136 5.283866 5.303705 4.304036 38 H 1.084356 2.131403 3.384877 3.871783 3.401476 39 H 2.147077 1.083965 2.156788 3.406799 3.871741 40 H 3.871656 3.406927 2.156191 1.084074 2.147689 41 H 3.391951 3.871096 3.392890 2.145205 1.083341 42 H 8.609917 9.730022 9.774231 8.704861 7.438303 43 H 8.498975 9.723578 10.003608 9.119342 7.804316 31 32 33 34 35 31 C 0.000000 32 H 15.022057 0.000000 33 H 13.465079 4.165620 0.000000 34 H 10.046635 5.512313 6.079446 0.000000 35 H 9.808670 7.970360 7.032338 4.190594 0.000000 36 H 8.636671 6.876033 4.876318 3.972010 5.134108 37 H 6.623876 9.745225 9.775798 5.018203 7.497428 38 H 4.583469 11.782914 11.262613 6.929038 8.530643 39 H 2.674934 14.052408 13.153506 9.056146 9.862391 40 H 2.676019 13.196853 11.227991 8.489822 7.721848 41 H 4.597153 10.724814 8.921461 6.142295 5.904476 42 H 11.081861 5.194617 2.573165 4.781403 6.252558 43 H 11.366373 4.810915 3.530137 4.758662 7.315557 36 37 38 39 40 36 H 0.000000 37 H 5.551284 0.000000 38 H 6.588950 2.281072 0.000000 39 H 8.308912 4.708385 2.454778 0.000000 40 H 6.577766 6.321358 4.955820 4.301701 0.000000 41 H 4.180396 4.774910 4.295211 4.955047 2.476678 42 H 2.493516 7.494852 8.824137 10.685848 8.982448 43 H 3.218098 6.969072 8.504722 10.575880 9.574992 41 42 43 41 H 0.000000 42 H 6.643244 0.000000 43 H 7.204046 1.776959 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3249924 0.0642613 0.0618947 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.0089379226 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2862.9748168330 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ 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-94797.chk" B after Tr= -0.000021 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= 36561243. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 2665. Iteration 1 A*A^-1 deviation from orthogonality is 2.17D-15 for 2433 2010. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2661. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3339 361. Error on total polarization charges = 0.00838 SCF Done: E(RwB97XD) = -1754.31092692 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 0.000001600 -0.000000312 0.000000103 2 9 -0.000000145 -0.000002442 -0.000000158 3 9 -0.000001227 0.000001094 -0.000000074 4 8 0.000001466 0.000000586 0.000000157 5 1 0.000001648 0.000000614 0.000000148 6 7 0.000000387 0.000001843 0.000000246 7 7 0.000001206 0.000001219 0.000000163 8 7 0.000000566 0.000001844 0.000000124 9 7 -0.000000014 -0.000000004 -0.000000047 10 7 -0.000001610 -0.000001415 -0.000000224 11 6 0.000001160 0.000001377 0.000000163 12 6 -0.000000040 0.000002056 0.000000003 13 6 0.000000347 0.000001816 0.000000195 14 6 0.000000460 0.000000806 0.000000117 15 6 -0.000000134 0.000000103 0.000000067 16 6 0.000000062 -0.000000869 -0.000000065 17 6 -0.000000487 -0.000001529 -0.000000160 18 6 -0.000001368 -0.000001327 -0.000000194 19 6 -0.000001851 -0.000000597 -0.000000165 20 6 -0.000001351 0.000000278 -0.000000065 21 6 0.000000112 0.000000613 -0.000000000 22 6 0.000000453 0.000000174 0.000000077 23 6 0.000001401 -0.000000683 0.000000059 24 6 0.000000499 -0.000000441 0.000000004 25 6 0.000000055 -0.000000642 -0.000000040 26 6 0.000000559 -0.000000971 -0.000000010 27 6 0.000000146 -0.000001142 -0.000000050 28 6 -0.000000810 -0.000001069 -0.000000138 29 6 -0.000001340 -0.000000723 -0.000000135 30 6 -0.000000897 -0.000000529 -0.000000108 31 6 -0.000001275 -0.000001222 -0.000000143 32 1 0.000001621 0.000001068 0.000000196 33 1 -0.000000688 0.000002397 0.000000103 34 1 0.000000847 -0.000001064 0.000000002 35 1 -0.000001910 -0.000001967 -0.000000264 36 1 -0.000000502 0.000001083 0.000000036 37 1 0.000001922 -0.000001046 0.000000092 38 1 0.000001320 -0.000001069 0.000000033 39 1 0.000000556 -0.000001412 -0.000000048 40 1 -0.000002082 -0.000000617 -0.000000196 41 1 -0.000001308 -0.000000277 -0.000000120 42 1 -0.000000291 0.000002122 0.000000104 43 1 0.000000937 0.000002276 0.000000214 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002442 RMS 0.000000963 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000133 RMS 0.000000025 Search for a local minimum. Step number 84 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 84 DE= -4.82D-11 DEPred=-5.50D-11 R= 8.76D-01 Trust test= 8.76D-01 RLast= 7.29D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 -1 0 0 0 ITU= -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 ITU= 0 0 -1 0 -1 0 0 -1 0 -1 -1 -1 -1 0 -1 -1 0 -1 -1 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 ITU= 1 -1 1 0 Eigenvalues --- 0.00200 0.00235 0.00316 0.00957 0.01148 Eigenvalues --- 0.01218 0.01542 0.01589 0.01671 0.01815 Eigenvalues --- 0.01862 0.01972 0.01978 0.02046 0.02102 Eigenvalues --- 0.02116 0.02145 0.02157 0.02164 0.02197 Eigenvalues --- 0.02212 0.02224 0.02252 0.02255 0.02386 Eigenvalues --- 0.02465 0.02525 0.02553 0.02596 0.02801 Eigenvalues --- 0.03152 0.03473 0.05000 0.05350 0.05601 Eigenvalues --- 0.05852 0.06020 0.06557 0.06890 0.07316 Eigenvalues --- 0.07894 0.08247 0.09239 0.10169 0.12110 Eigenvalues --- 0.13148 0.15159 0.15851 0.15902 0.15962 Eigenvalues --- 0.15982 0.16001 0.16009 0.16020 0.16122 Eigenvalues --- 0.16596 0.17728 0.19160 0.20504 0.20812 Eigenvalues --- 0.22028 0.22667 0.22873 0.22969 0.23838 Eigenvalues --- 0.24026 0.24289 0.24634 0.24719 0.25006 Eigenvalues --- 0.25060 0.25473 0.25564 0.26005 0.28183 Eigenvalues --- 0.29370 0.30080 0.30474 0.31060 0.32431 Eigenvalues --- 0.33249 0.34151 0.34363 0.34819 0.34995 Eigenvalues --- 0.35147 0.35177 0.35278 0.35375 0.35412 Eigenvalues --- 0.35437 0.35457 0.35631 0.35685 0.35783 Eigenvalues --- 0.35997 0.36189 0.36736 0.40453 0.41962 Eigenvalues --- 0.42248 0.42560 0.44573 0.45829 0.46614 Eigenvalues --- 0.46645 0.47892 0.48282 0.49119 0.50354 Eigenvalues --- 0.50877 0.51324 0.52022 0.52437 0.53526 Eigenvalues --- 0.54901 0.56516 0.56863 0.58226 0.61197 Eigenvalues --- 0.64550 0.68357 1.28378 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 84 83 82 81 80 79 78 77 76 75 RFO step: Lambda=-8.27944876D-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= 1.99845675D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001766 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29304 0.00000 0.00000 -0.00000 -0.00000 3.29304 R2 3.24018 0.00000 0.00000 0.00000 0.00000 3.24018 R3 2.53678 -0.00000 0.00000 -0.00000 -0.00000 2.53678 R4 2.55221 0.00000 0.00000 0.00000 0.00000 2.55221 R5 1.84800 0.00000 0.00000 0.00000 0.00000 1.84800 R6 2.60080 -0.00000 0.00000 0.00000 0.00000 2.60080 R7 2.55997 0.00000 0.00000 -0.00000 -0.00000 2.55997 R8 2.49910 -0.00000 0.00000 -0.00000 -0.00000 2.49910 R9 2.55995 0.00000 0.00000 0.00000 0.00000 2.55995 R10 2.49648 0.00000 0.00000 0.00000 0.00000 2.49648 R11 2.53354 0.00000 0.00000 0.00000 0.00000 2.53354 R12 2.74557 0.00000 0.00000 0.00000 0.00000 2.74557 R13 2.45942 -0.00000 0.00000 0.00000 0.00000 2.45942 R14 2.60205 -0.00000 0.00000 -0.00000 -0.00000 2.60205 R15 2.19169 -0.00000 0.00000 -0.00000 -0.00000 2.19169 R16 2.04129 -0.00000 0.00000 -0.00000 -0.00000 2.04129 R17 2.04008 -0.00000 0.00000 -0.00000 -0.00000 2.04008 R18 2.86815 -0.00000 0.00000 -0.00000 -0.00000 2.86815 R19 2.05300 0.00000 0.00000 0.00000 0.00000 2.05300 R20 2.06547 0.00000 0.00000 0.00000 0.00000 2.06547 R21 2.96815 -0.00000 0.00000 -0.00000 -0.00000 2.96815 R22 2.77704 -0.00000 0.00000 0.00000 0.00000 2.77704 R23 2.79643 0.00000 0.00000 0.00000 0.00000 2.79643 R24 2.77796 0.00000 0.00000 0.00000 0.00000 2.77796 R25 2.99340 0.00000 0.00000 -0.00000 -0.00000 2.99340 R26 2.54433 -0.00000 0.00000 0.00000 0.00000 2.54433 R27 2.04475 0.00000 0.00000 0.00000 0.00000 2.04475 R28 2.73856 -0.00000 0.00000 0.00000 0.00000 2.73856 R29 2.55135 -0.00000 0.00000 -0.00000 -0.00000 2.55135 R30 2.05689 -0.00000 0.00000 -0.00000 -0.00000 2.05689 R31 2.52421 -0.00000 0.00000 -0.00000 -0.00000 2.52421 R32 2.79141 -0.00000 0.00000 -0.00000 -0.00000 2.79141 R33 2.05062 0.00000 0.00000 -0.00000 -0.00000 2.05062 R34 2.58393 0.00000 0.00000 0.00000 0.00000 2.58393 R35 2.04105 0.00000 0.00000 -0.00000 -0.00000 2.04105 R36 2.78904 0.00000 0.00000 0.00000 0.00000 2.78904 R37 2.64643 0.00000 0.00000 0.00000 0.00000 2.64643 R38 2.64541 -0.00000 0.00000 0.00000 0.00000 2.64541 R39 2.61821 0.00000 0.00000 -0.00000 -0.00000 2.61821 R40 2.04914 0.00000 0.00000 -0.00000 -0.00000 2.04914 R41 2.64493 -0.00000 0.00000 0.00000 0.00000 2.64493 R42 2.04840 -0.00000 0.00000 -0.00000 -0.00000 2.04840 R43 2.64376 0.00000 0.00000 0.00000 0.00000 2.64376 R44 2.71260 0.00000 0.00000 -0.00000 -0.00000 2.71260 R45 2.61927 0.00000 0.00000 -0.00000 -0.00000 2.61927 R46 2.04860 0.00000 0.00000 0.00000 0.00000 2.04860 R47 2.04722 0.00000 0.00000 -0.00000 -0.00000 2.04722 A1 1.55382 -0.00000 0.00000 0.00000 0.00000 1.55382 A2 1.86579 0.00000 0.00000 -0.00000 -0.00000 1.86579 A3 1.79398 0.00000 0.00000 0.00000 0.00000 1.79398 A4 1.79334 -0.00000 0.00000 -0.00000 -0.00000 1.79334 A5 1.90975 0.00000 0.00000 0.00000 0.00000 1.90975 A6 2.09552 -0.00000 0.00000 0.00000 0.00000 2.09552 A7 2.27767 0.00000 0.00000 -0.00000 -0.00000 2.27767 A8 1.94989 0.00000 0.00000 0.00000 0.00000 1.94989 A9 2.00092 0.00000 0.00000 0.00000 0.00000 2.00092 A10 2.15845 0.00000 0.00000 0.00000 0.00000 2.15845 A11 2.12382 -0.00000 0.00000 -0.00000 -0.00000 2.12382 A12 1.92676 0.00000 0.00000 -0.00000 -0.00000 1.92676 A13 2.21229 0.00000 0.00000 0.00000 0.00000 2.21229 A14 2.14413 -0.00000 0.00000 0.00000 0.00000 2.14413 A15 1.92572 0.00000 0.00000 0.00000 0.00000 1.92572 A16 1.88882 -0.00000 0.00000 -0.00000 -0.00000 1.88882 A17 1.90501 -0.00000 0.00000 -0.00000 -0.00000 1.90501 A18 1.96050 -0.00000 0.00000 0.00000 0.00000 1.96050 A19 1.87661 -0.00000 0.00000 -0.00000 -0.00000 1.87661 A20 1.90664 0.00000 0.00000 -0.00000 -0.00000 1.90664 A21 1.97503 0.00000 0.00000 -0.00000 -0.00000 1.97503 A22 2.00789 -0.00000 0.00000 -0.00000 -0.00000 2.00789 A23 2.00664 0.00000 0.00000 -0.00000 -0.00000 2.00664 A24 2.11579 0.00000 0.00000 0.00000 0.00000 2.11579 A25 2.11004 -0.00000 0.00000 0.00000 0.00000 2.11004 A26 2.02853 -0.00000 0.00000 0.00000 0.00000 2.02853 A27 2.16575 0.00000 0.00000 -0.00000 -0.00000 2.16575 A28 1.94870 -0.00000 0.00000 -0.00000 -0.00000 1.94870 A29 2.07590 0.00000 0.00000 0.00000 0.00000 2.07590 A30 2.09365 0.00000 0.00000 -0.00000 -0.00000 2.09365 A31 2.09916 -0.00000 0.00000 -0.00000 -0.00000 2.09916 A32 2.08197 -0.00000 0.00000 0.00000 0.00000 2.08197 A33 2.10193 0.00000 0.00000 -0.00000 -0.00000 2.10193 A34 2.10913 -0.00000 0.00000 -0.00000 -0.00000 2.10913 A35 2.07591 0.00000 0.00000 0.00000 0.00000 2.07591 A36 2.08196 -0.00000 0.00000 -0.00000 -0.00000 2.08196 A37 2.03346 0.00000 0.00000 -0.00000 -0.00000 2.03346 A38 2.06421 -0.00000 0.00000 0.00000 0.00000 2.06421 A39 2.16991 0.00000 0.00000 0.00000 0.00000 2.16991 A40 2.13159 0.00000 0.00000 0.00000 0.00000 2.13159 A41 2.06231 0.00000 0.00000 0.00000 0.00000 2.06231 A42 2.11704 0.00000 0.00000 0.00000 0.00000 2.11704 A43 2.09820 -0.00000 0.00000 -0.00000 -0.00000 2.09820 A44 2.19272 0.00000 0.00000 0.00000 0.00000 2.19272 A45 2.02819 0.00000 0.00000 -0.00000 -0.00000 2.02819 A46 2.13288 -0.00000 0.00000 0.00000 0.00000 2.13288 A47 1.92906 0.00000 0.00000 -0.00000 -0.00000 1.92906 A48 1.94456 -0.00000 0.00000 -0.00000 -0.00000 1.94456 A49 1.99223 0.00000 0.00000 -0.00000 -0.00000 1.99223 A50 2.19576 0.00000 0.00000 0.00000 0.00000 2.19576 A51 2.09509 -0.00000 0.00000 -0.00000 -0.00000 2.09509 A52 1.93201 -0.00000 0.00000 -0.00000 -0.00000 1.93201 A53 2.10273 0.00000 0.00000 -0.00000 -0.00000 2.10273 A54 2.24839 0.00000 0.00000 0.00000 0.00000 2.24839 A55 1.99678 -0.00000 0.00000 -0.00000 -0.00000 1.99678 A56 2.07776 -0.00000 0.00000 -0.00000 -0.00000 2.07776 A57 2.20861 0.00000 0.00000 0.00000 0.00000 2.20861 A58 2.11876 0.00000 0.00000 0.00000 0.00000 2.11876 A59 2.08765 -0.00000 0.00000 -0.00000 -0.00000 2.08765 A60 2.07678 -0.00000 0.00000 -0.00000 -0.00000 2.07678 A61 2.10771 -0.00000 0.00000 0.00000 0.00000 2.10771 A62 2.10200 -0.00000 0.00000 0.00000 0.00000 2.10200 A63 2.07341 0.00000 0.00000 -0.00000 -0.00000 2.07341 A64 2.08894 0.00000 0.00000 0.00000 0.00000 2.08894 A65 2.09960 -0.00000 0.00000 -0.00000 -0.00000 2.09960 A66 2.09463 -0.00000 0.00000 0.00000 0.00000 2.09463 A67 2.09625 -0.00000 0.00000 -0.00000 -0.00000 2.09625 A68 2.09265 0.00000 0.00000 0.00000 0.00000 2.09265 A69 2.09428 -0.00000 0.00000 -0.00000 -0.00000 2.09428 A70 2.08913 0.00000 0.00000 0.00000 0.00000 2.08913 A71 2.09442 -0.00000 0.00000 -0.00000 -0.00000 2.09442 A72 2.09963 -0.00000 0.00000 -0.00000 -0.00000 2.09963 A73 2.10754 -0.00000 0.00000 -0.00000 -0.00000 2.10754 A74 2.07912 -0.00000 0.00000 -0.00000 -0.00000 2.07912 A75 2.09653 0.00000 0.00000 0.00000 0.00000 2.09653 A76 3.14130 -0.00000 0.00000 0.00000 0.00000 3.14130 A77 3.14161 0.00000 0.00000 0.00000 0.00000 3.14161 D1 0.00755 0.00000 0.00000 0.00000 0.00000 0.00755 D2 3.13403 0.00000 0.00000 0.00000 0.00000 3.13403 D3 -0.00857 -0.00000 0.00000 -0.00000 -0.00000 -0.00857 D4 3.12222 0.00000 0.00000 0.00000 0.00000 3.12222 D5 -0.84982 -0.00000 0.00000 -0.00000 -0.00000 -0.84982 D6 1.68634 -0.00000 0.00000 -0.00000 -0.00000 1.68634 D7 2.90928 0.00000 0.00000 -0.00000 -0.00000 2.90928 D8 -0.00811 -0.00000 0.00000 0.00000 0.00000 -0.00811 D9 3.13417 -0.00000 0.00000 -0.00000 -0.00000 3.13417 D10 0.00724 0.00000 0.00000 0.00000 0.00000 0.00724 D11 -3.13090 -0.00000 0.00000 -0.00000 -0.00000 -3.13091 D12 -0.00063 0.00000 0.00000 0.00000 0.00000 -0.00063 D13 3.11945 0.00000 0.00000 0.00000 0.00000 3.11945 D14 0.00553 -0.00000 0.00000 -0.00000 -0.00000 0.00553 D15 -3.13674 -0.00000 0.00000 0.00000 0.00000 -3.13674 D16 -0.00442 -0.00000 0.00000 -0.00000 -0.00000 -0.00442 D17 3.13389 0.00000 0.00000 0.00000 0.00000 3.13389 D18 -3.12153 -0.00000 0.00000 -0.00000 -0.00000 -3.12153 D19 0.01678 -0.00000 0.00000 0.00000 0.00000 0.01678 D20 -0.84182 -0.00000 0.00000 0.00000 0.00000 -0.84182 D21 -2.99326 -0.00000 0.00000 0.00000 0.00000 -2.99326 D22 1.21666 0.00000 0.00000 0.00000 0.00000 1.21666 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-0.00000 -0.00000 -0.22433 D60 -2.56577 -0.00000 0.00000 -0.00000 -0.00000 -2.56577 D61 2.28271 -0.00000 0.00000 -0.00000 -0.00000 2.28271 D62 -0.05874 -0.00000 0.00000 -0.00000 -0.00000 -0.05874 D63 3.13203 -0.00000 0.00000 -0.00000 -0.00000 3.13203 D64 -0.20394 -0.00000 0.00000 -0.00000 -0.00000 -0.20394 D65 -0.02665 0.00000 0.00000 0.00000 0.00000 -0.02665 D66 2.92057 -0.00000 0.00000 0.00000 0.00000 2.92057 D67 -2.83768 0.00000 0.00000 0.00000 0.00000 -2.83768 D68 0.48450 0.00000 0.00000 0.00000 0.00000 0.48450 D69 0.49456 0.00000 0.00000 0.00000 0.00000 0.49456 D70 -2.46644 0.00000 0.00000 0.00000 0.00000 -2.46644 D71 -0.25981 -0.00000 0.00000 -0.00000 -0.00000 -0.25982 D72 2.68904 -0.00000 0.00000 -0.00000 -0.00000 2.68904 D73 2.77081 -0.00000 0.00000 -0.00000 -0.00000 2.77081 D74 -0.25483 -0.00000 0.00000 -0.00000 -0.00000 -0.25483 D75 -0.06912 -0.00000 0.00000 -0.00002 -0.00002 -0.06913 D76 3.05655 -0.00000 0.00000 -0.00002 -0.00002 3.05653 D77 1.26326 -0.00000 0.00000 -0.00002 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-0.00689 D96 3.13573 -0.00000 0.00000 0.00000 0.00000 3.13573 D97 -0.00478 -0.00000 0.00000 -0.00000 -0.00000 -0.00478 D98 -3.14010 -0.00000 0.00000 -0.00000 -0.00000 -3.14010 D99 3.12451 -0.00000 0.00000 0.00000 0.00000 3.12451 D100 -0.01082 -0.00000 0.00000 0.00000 0.00000 -0.01082 D101 -0.00135 0.00000 0.00000 0.00000 0.00000 -0.00135 D102 -3.13954 0.00000 0.00000 0.00000 0.00000 -3.13954 D103 3.13399 0.00000 0.00000 0.00000 0.00000 3.13399 D104 -0.00420 0.00000 0.00000 0.00000 0.00000 -0.00420 D105 0.00328 0.00000 0.00000 -0.00000 -0.00000 0.00328 D106 -3.14003 0.00000 0.00000 0.00000 0.00000 -3.14003 D107 3.14146 -0.00000 0.00000 -0.00000 -0.00000 3.14146 D108 -0.00185 0.00000 0.00000 0.00000 0.00000 -0.00185 D109 0.00090 -0.00000 0.00000 -0.00000 -0.00000 0.00090 D110 3.14146 0.00000 0.00000 0.00000 0.00000 3.14146 D111 -3.13897 -0.00000 0.00000 -0.00000 -0.00000 -3.13897 D112 0.00159 0.00000 0.00000 -0.00000 -0.00000 0.00159 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 0.000018 0.000004 NO Predicted change in Energy=-2.837537D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.698636 5.255613 7.297032 2 9 0 -1.098350 8.020872 3.889245 3 9 0 3.916393 9.708273 4.006332 4 8 0 3.114788 5.639112 4.848443 5 1 0 3.293419 5.419491 3.912399 6 7 0 5.245578 7.458530 0.932353 7 7 0 4.379156 6.034013 2.446608 8 7 0 4.970322 7.082085 3.068856 9 7 0 2.057549 7.509881 8.469822 10 7 0 -0.507713 9.397699 15.390477 11 6 0 4.568126 6.309413 1.168446 12 6 0 5.475845 7.918187 2.150799 13 6 0 4.955345 7.170359 4.518989 14 6 0 3.553389 6.928330 5.047694 15 6 0 2.441479 8.032679 4.942332 16 6 0 1.081355 7.560691 4.600098 17 6 0 0.135999 8.437683 4.212829 18 6 0 0.376376 9.857401 4.376382 19 6 0 1.664955 10.258633 4.339099 20 6 0 2.680457 9.398545 4.454181 21 6 0 3.101080 7.551028 6.299582 22 6 0 2.320464 6.882259 7.360415 23 6 0 1.044219 5.475812 8.866494 24 6 0 1.333876 6.725484 9.339876 25 6 0 0.939467 7.282818 10.648346 26 6 0 0.403389 6.470795 11.655540 27 6 0 0.027335 7.009767 12.875254 28 6 0 0.189746 8.380489 13.107039 29 6 0 0.730871 9.201247 12.111657 30 6 0 1.101382 8.651352 10.894493 31 6 0 -0.195977 8.943286 14.369965 32 1 0 4.204405 5.657442 0.387755 33 1 0 5.989686 8.831464 2.410312 34 1 0 0.851256 6.506410 4.679745 35 1 0 -0.454237 10.488458 4.687168 36 1 0 3.741216 8.326386 6.707725 37 1 0 0.481638 4.685471 9.341287 38 1 0 0.286152 5.404484 11.497227 39 1 0 -0.385530 6.374024 13.650078 40 1 0 0.857256 10.262456 12.293533 41 1 0 1.520980 9.280574 10.118835 42 1 0 5.341386 8.145042 4.803993 43 1 0 5.601835 6.391960 4.932265 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.204114 0.000000 3 F 5.964339 5.292322 0.000000 4 O 2.854496 4.933900 4.231996 0.000000 5 H 3.745121 5.104445 4.334810 0.977917 0.000000 6 N 7.612016 7.021742 4.034529 4.815217 4.104788 7 N 5.596223 6.002656 4.018343 2.742879 1.924839 8 N 5.649549 6.195413 2.981022 2.948238 2.507546 9 N 2.566316 5.585920 5.311400 4.210928 5.164031 10 N 9.355677 11.598398 12.217526 11.763671 12.728748 11 C 6.848653 6.514659 4.475556 4.012964 3.153747 12 C 6.916670 6.800939 3.013188 4.248065 3.756288 13 C 4.689343 6.145501 2.789847 2.416797 2.489075 14 C 3.361192 4.916740 2.990701 1.376282 1.906063 15 C 3.715982 3.693172 2.420554 2.488237 2.935186 16 C 3.601093 2.338417 3.605843 2.808734 3.154504 17 C 4.698905 1.342406 3.993547 4.136325 4.378246 18 C 5.608478 2.405194 3.562429 5.051307 5.330992 19 C 5.812118 3.584104 2.341495 4.868411 5.123599 20 C 5.119538 4.061591 1.350569 3.804921 4.062281 21 C 2.868918 4.864739 3.252297 2.400294 3.206102 22 C 1.742603 5.003374 4.667250 2.913136 3.869773 23 C 1.714631 5.986731 7.055798 4.523124 5.441060 24 C 2.542986 6.107629 6.634238 4.952254 5.916328 25 C 3.989636 7.098089 7.672110 6.408795 7.374690 26 C 4.706477 8.060602 9.018473 7.374276 8.331492 27 C 6.081682 9.112511 10.053083 8.708659 9.671042 28 C 6.767405 9.314303 9.923395 9.180164 10.146019 29 C 6.299620 8.505727 8.723584 8.433631 9.385956 30 C 4.982918 7.369520 7.515858 7.048553 7.999974 31 C 8.198467 10.559859 11.175942 10.608398 11.573837 32 H 7.360602 6.779782 5.439327 4.591878 3.648237 33 H 7.421581 7.285915 2.759460 4.939700 4.600836 34 H 3.022042 2.592190 4.483355 2.429864 2.781074 35 H 6.231286 2.672180 4.491618 6.023297 6.351348 36 H 3.734844 5.608794 3.039379 3.327278 4.057636 37 H 2.446451 6.583770 8.092455 5.294200 6.157737 38 H 4.433837 8.163561 9.370953 7.229285 8.159259 39 H 6.779069 9.924419 11.073644 9.500584 10.453143 40 H 7.123300 8.915220 8.851166 9.049923 9.981613 41 H 4.918785 6.874265 6.579029 6.601325 7.521260 42 H 5.275763 6.505566 2.260655 3.352522 3.523882 43 H 4.703017 6.973788 3.833536 2.599848 2.704553 6 7 8 9 10 6 N 0.000000 7 N 2.252311 0.000000 8 N 2.186807 1.354668 0.000000 9 N 8.184107 6.621718 6.151234 0.000000 10 N 15.681138 14.238667 13.681860 7.618392 0.000000 11 C 1.354677 1.321081 2.090537 7.813719 15.413235 12 C 1.322467 2.200077 1.340690 7.195937 14.604143 13 C 3.609881 2.432702 1.452894 4.911372 12.369127 14 C 4.481144 2.871819 2.438676 3.779775 11.382596 15 C 4.926719 3.738703 3.287642 3.586629 10.941880 16 C 5.550094 4.224187 4.206879 3.991278 11.060380 17 C 6.150452 5.186670 5.149466 4.761844 11.237251 18 C 6.428457 5.862131 5.524161 5.009336 11.059079 19 C 5.680437 5.366175 4.757040 4.977212 11.295780 20 C 4.769358 4.270364 3.539576 4.481120 11.391532 21 C 5.780534 4.333615 3.761856 2.408442 9.953791 22 C 7.085786 5.394741 5.047688 1.301468 8.877383 23 C 9.194193 7.255917 7.183801 2.306865 7.768658 24 C 9.301893 7.567629 7.257864 1.376944 6.866000 25 C 10.628922 8.981062 8.587010 2.459193 5.390256 26 C 11.807166 10.040017 9.744829 3.736944 4.831834 27 C 13.040872 11.342270 10.981975 4.876445 3.509251 28 C 13.214932 11.691958 11.193966 5.074488 2.595237 29 C 12.181810 10.805301 10.209605 4.228919 3.510462 30 C 10.855478 9.431915 8.869717 2.845389 4.833229 31 C 14.573416 13.098174 12.564624 6.476474 1.159791 32 H 2.150476 2.100290 3.131220 8.565064 16.164011 33 H 2.150119 3.228136 2.129111 7.343429 14.526580 34 H 5.853165 4.201920 4.460164 4.102046 11.177036 35 H 7.467730 6.944342 6.606675 5.430420 10.758877 36 H 6.030855 4.880478 4.037370 2.570291 9.725805 37 H 10.054609 8.034041 8.076845 3.349663 7.731534 38 H 11.850383 9.953024 9.787401 4.090932 5.633239 39 H 13.950845 12.179310 11.880604 5.838995 3.490920 40 H 12.497831 11.280312 10.588991 4.861906 3.493138 41 H 10.078885 8.807519 8.150676 2.478407 5.649737 42 H 3.933202 3.307506 2.068397 4.962390 12.159554 43 H 4.154972 2.793128 2.085036 5.130888 12.479392 11 12 13 14 15 11 C 0.000000 12 C 2.092157 0.000000 13 C 3.480992 2.537418 0.000000 14 C 4.057255 3.614921 1.517758 0.000000 15 C 4.662027 4.124699 2.691160 1.570679 0.000000 16 C 5.049703 5.043650 3.894449 2.590593 1.479808 17 C 5.782867 5.747678 4.992589 3.828015 2.451823 18 C 6.360019 5.892229 5.311073 4.373046 2.813283 19 C 5.837618 4.978878 4.516244 3.893483 2.433465 20 C 4.888976 3.912956 3.184985 2.686305 1.470031 21 C 5.479269 4.794446 2.598792 1.469544 1.584042 22 C 6.612157 6.178161 3.885782 2.621241 2.680529 23 C 8.507218 8.408630 6.088448 4.794682 4.887632 24 C 8.798054 8.382200 6.045983 4.836342 4.719527 25 C 10.197215 9.653534 7.328638 6.190763 5.947850 26 C 11.284956 10.870366 8.493531 7.334539 7.187521 27 C 12.576114 12.063392 9.702486 8.585475 8.354980 28 C 12.883694 12.173568 9.895956 8.853016 8.476657 29 C 11.951615 11.107642 8.922965 7.939290 7.462637 30 C 10.587680 9.804368 7.595618 6.570098 6.132441 31 C 14.279848 13.510308 11.257048 10.248050 9.831869 32 H 1.080203 3.136216 4.463174 4.873809 5.430823 33 H 3.150208 1.079563 2.876743 4.063650 4.431587 34 H 5.116947 5.456693 4.160555 2.759515 2.219742 35 H 7.420913 6.943006 6.348358 5.372668 3.805408 36 H 5.952779 4.892969 2.757004 2.178427 2.211831 37 H 9.280727 9.332506 7.031592 5.735940 5.864775 38 H 11.217750 10.982137 8.579947 7.388736 7.383732 39 H 13.428851 12.998984 10.608293 9.477518 9.304190 40 H 12.375971 11.388679 9.316594 8.419483 7.843584 41 H 9.910719 8.999258 6.899721 5.948126 5.403771 42 H 4.145440 2.666268 1.086398 2.176399 2.905379 43 H 3.904063 3.175185 1.093001 2.120648 3.560886 16 17 18 19 20 16 C 0.000000 17 C 1.346399 0.000000 18 C 2.412866 1.449183 0.000000 19 C 2.772653 2.381074 1.350117 0.000000 20 C 2.440518 2.730526 2.350616 1.335754 0.000000 21 C 2.639626 3.732612 4.054882 3.638278 2.644947 22 C 3.100808 4.135036 4.640625 4.577985 3.861022 23 C 4.748709 5.590540 6.309156 6.614983 6.126469 24 C 4.819422 5.536528 5.946594 6.131927 5.729621 25 C 6.056290 6.587499 6.803167 7.013444 6.773111 26 C 7.171246 7.702862 8.028448 8.334841 8.100391 27 C 8.360184 8.779997 8.970043 9.279163 9.146572 28 C 8.592734 8.894556 8.856662 9.087377 9.061569 29 C 7.696608 7.957913 7.771145 7.899572 7.904224 30 C 6.388219 6.754424 6.668280 6.773046 6.673035 31 C 9.949545 10.175129 10.051611 10.286470 10.334598 32 H 5.578497 6.238017 6.942810 6.575172 5.731849 33 H 5.522838 6.137572 6.035498 4.945739 3.930646 34 H 1.082034 2.111733 3.398041 3.854520 3.429475 35 H 3.307181 2.186105 1.088457 2.159849 3.326936 36 H 3.478971 4.385714 4.370506 3.695244 2.711678 37 H 5.577224 6.363932 7.170093 7.581706 7.136644 38 H 7.269936 7.892103 8.398991 8.758005 8.443324 39 H 9.244570 9.674314 9.935585 10.295096 10.154434 40 H 8.157125 8.315514 7.942077 7.995336 8.094803 41 H 5.797217 6.124503 5.883758 5.863674 5.783304 42 H 4.304754 5.247015 5.269379 4.266092 2.962125 43 H 4.680919 5.880300 6.294737 5.549958 4.219309 21 22 23 24 25 21 C 0.000000 22 C 1.477153 0.000000 23 C 3.889247 2.423875 0.000000 24 C 3.612191 2.217251 1.367359 0.000000 25 C 4.863770 3.588606 2.539929 1.475897 0.000000 26 C 6.093499 4.721502 3.029758 2.508580 1.400429 27 C 7.278759 5.973956 4.411035 3.779784 2.421913 28 C 7.450191 6.309385 5.210518 4.270784 2.795020 29 C 6.490095 5.520762 4.950569 3.765075 2.421810 30 C 5.130566 4.135886 3.768302 2.485931 1.399889 31 C 8.828366 7.727490 6.621907 5.706215 4.230465 32 H 6.304973 7.325803 9.050347 9.461560 10.889508 33 H 5.010986 6.462671 8.797746 8.609912 9.786124 34 H 2.962567 3.079907 4.316044 4.690175 6.019534 35 H 4.885555 5.277299 6.696175 6.245399 6.910440 36 H 1.085143 2.128390 4.478822 3.909781 4.946445 37 H 4.932025 3.482960 1.080076 2.210874 2.943505 38 H 6.288640 4.841018 2.738706 2.738052 2.162304 39 H 8.220194 6.865899 5.072834 4.653786 3.404691 40 H 6.950830 6.156489 5.889950 4.632648 3.404650 41 H 4.480484 3.741654 4.033841 2.677736 2.146991 42 H 2.758371 4.154020 6.488016 6.216874 7.367278 43 H 3.076811 4.111410 6.090102 6.144407 7.429998 26 27 28 29 30 26 C 0.000000 27 C 1.385499 0.000000 28 C 2.408199 1.399635 0.000000 29 C 2.787589 2.425000 1.399015 0.000000 30 C 2.412719 2.787793 2.408279 1.386057 0.000000 31 C 3.720289 2.454083 1.435446 2.454699 3.721193 32 H 11.919407 13.236855 13.612959 12.730824 11.357103 33 H 11.056841 12.181265 12.176315 11.041194 9.793328 34 H 6.990249 8.252187 8.658467 7.906324 6.579242 35 H 8.089212 8.909430 8.703590 7.627872 6.657762 36 H 6.250214 7.318798 7.318953 6.247402 4.960176 37 H 2.923915 4.254136 5.283867 5.303707 4.304038 38 H 1.084356 2.131403 3.384877 3.871783 3.401476 39 H 2.147077 1.083965 2.156788 3.406799 3.871741 40 H 3.871655 3.406926 2.156191 1.084074 2.147689 41 H 3.391951 3.871096 3.392890 2.145205 1.083341 42 H 8.609914 9.730017 9.774221 8.704848 7.438291 43 H 8.498969 9.723569 10.003593 9.119323 7.804298 31 32 33 34 35 31 C 0.000000 32 H 15.022061 0.000000 33 H 13.465075 4.165620 0.000000 34 H 10.046663 5.512307 6.079446 0.000000 35 H 9.808711 7.970359 7.032343 4.190594 0.000000 36 H 8.636664 6.876033 4.876319 3.972013 5.134105 37 H 6.623878 9.745227 9.775800 5.018208 7.497423 38 H 4.583469 11.782914 11.262616 6.929044 8.530643 39 H 2.674934 14.052409 13.153507 9.056161 9.862406 40 H 2.676019 13.196859 11.227984 8.489858 7.721908 41 H 4.597153 10.724820 8.921455 6.142330 5.904529 42 H 11.081850 5.194617 2.573165 4.781404 6.252559 43 H 11.366356 4.810915 3.530136 4.758662 7.315557 36 37 38 39 40 36 H 0.000000 37 H 5.551284 0.000000 38 H 6.588953 2.281069 0.000000 39 H 8.308911 4.708384 2.454778 0.000000 40 H 6.577753 6.321361 4.955820 4.301701 0.000000 41 H 4.180382 4.774912 4.295211 4.955047 2.476678 42 H 2.493517 7.494853 8.824139 10.685845 8.982431 43 H 3.218099 6.969074 8.504723 10.575874 9.574968 41 42 43 41 H 0.000000 42 H 6.643228 0.000000 43 H 7.204024 1.776959 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3249917 0.0642611 0.0618947 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.0084240727 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2862.9743029952 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ 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-94797.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= 36561243. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 3027. Iteration 1 A*A^-1 deviation from orthogonality is 2.17D-15 for 2427 2015. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 3027. Iteration 1 A^-1*A deviation from orthogonality is 2.69D-15 for 3428 2686. Error on total polarization charges = 0.00838 SCF Done: E(RwB97XD) = -1754.31092692 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 0.000001619 -0.000000356 0.000000138 2 9 -0.000000210 -0.000002436 -0.000000156 3 9 -0.000001503 0.000001046 -0.000000006 4 8 0.000001498 0.000000619 0.000000025 5 1 0.000001635 0.000000610 0.000000253 6 7 0.000000342 0.000001914 -0.000000135 7 7 0.000001446 0.000001498 0.000000191 8 7 0.000000432 0.000001664 0.000000149 9 7 -0.000000092 0.000000049 0.000000007 10 7 -0.000001664 -0.000001377 -0.000000167 11 6 0.000001010 0.000001216 0.000000328 12 6 -0.000000052 0.000001950 0.000000408 13 6 0.000000457 0.000001885 0.000000027 14 6 0.000000389 0.000000629 0.000000057 15 6 -0.000000174 0.000000325 -0.000000096 16 6 0.000000161 -0.000000867 0.000000004 17 6 -0.000000495 -0.000001701 -0.000000099 18 6 -0.000001573 -0.000001416 -0.000000209 19 6 -0.000001563 -0.000000292 -0.000000188 20 6 -0.000001043 0.000000059 -0.000000101 21 6 0.000000175 0.000000637 0.000000026 22 6 0.000000452 0.000000117 0.000000052 23 6 0.000001477 -0.000000637 0.000000049 24 6 0.000000446 -0.000000484 0.000000039 25 6 0.000000069 -0.000000638 -0.000000026 26 6 0.000000629 -0.000000966 -0.000000065 27 6 0.000000183 -0.000001091 -0.000000005 28 6 -0.000000841 -0.000001037 -0.000000106 29 6 -0.000001416 -0.000000707 -0.000000102 30 6 -0.000000933 -0.000000588 -0.000000105 31 6 -0.000001200 -0.000001303 -0.000000299 32 1 0.000001625 0.000001077 0.000000148 33 1 -0.000000669 0.000002490 0.000000101 34 1 0.000000847 -0.000001011 0.000000008 35 1 -0.000001968 -0.000001917 -0.000000261 36 1 -0.000000489 0.000001076 0.000000059 37 1 0.000001928 -0.000001036 0.000000079 38 1 0.000001359 -0.000001064 0.000000058 39 1 0.000000590 -0.000001422 -0.000000040 40 1 -0.000002133 -0.000000630 -0.000000224 41 1 -0.000001344 -0.000000259 -0.000000140 42 1 -0.000000324 0.000002072 0.000000106 43 1 0.000000917 0.000002303 0.000000217 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002490 RMS 0.000000969 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 0.000000068 Search for a local minimum. Step number 85 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 85 DE= 3.91D-11 DEPred=-2.84D-12 R=-1.38D+01 Trust test=-1.38D+01 RLast= 4.35D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 0 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 -1 0 0 ITU= 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 ITU= -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 -1 -1 0 -1 -1 0 -1 -1 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 ITU= 1 1 -1 1 0 Eigenvalues --- 0.00191 0.00286 0.00363 0.00969 0.01155 Eigenvalues --- 0.01240 0.01543 0.01590 0.01667 0.01815 Eigenvalues --- 0.01862 0.01963 0.01974 0.02049 0.02102 Eigenvalues --- 0.02112 0.02143 0.02157 0.02164 0.02197 Eigenvalues --- 0.02212 0.02225 0.02249 0.02259 0.02387 Eigenvalues --- 0.02464 0.02525 0.02556 0.02591 0.02821 Eigenvalues --- 0.03152 0.03465 0.04987 0.05396 0.05512 Eigenvalues --- 0.05767 0.05986 0.06517 0.06883 0.07300 Eigenvalues --- 0.07864 0.08248 0.09224 0.10208 0.12239 Eigenvalues --- 0.13086 0.14980 0.15851 0.15887 0.15959 Eigenvalues --- 0.15979 0.16000 0.16009 0.16017 0.16121 Eigenvalues --- 0.16593 0.17728 0.19159 0.20500 0.20817 Eigenvalues --- 0.22024 0.22583 0.22837 0.22961 0.23833 Eigenvalues --- 0.24011 0.24269 0.24621 0.24695 0.25012 Eigenvalues --- 0.25068 0.25438 0.25584 0.26004 0.28147 Eigenvalues --- 0.29281 0.29909 0.30426 0.30963 0.32370 Eigenvalues --- 0.33262 0.34081 0.34349 0.34809 0.34991 Eigenvalues --- 0.35148 0.35180 0.35280 0.35382 0.35413 Eigenvalues --- 0.35439 0.35462 0.35622 0.35686 0.35783 Eigenvalues --- 0.35997 0.36185 0.36779 0.40442 0.41950 Eigenvalues --- 0.42263 0.42558 0.44101 0.45824 0.46503 Eigenvalues --- 0.46626 0.47791 0.48203 0.49058 0.50353 Eigenvalues --- 0.50816 0.51272 0.51790 0.52413 0.53513 Eigenvalues --- 0.54835 0.56480 0.56878 0.58192 0.61190 Eigenvalues --- 0.64561 0.68280 1.28401 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 85 84 83 82 81 80 79 78 77 76 RFO step: Lambda=-9.60461108D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.90763565D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005624 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29304 0.00000 0.00000 0.00000 0.00000 3.29304 R2 3.24018 -0.00000 0.00000 -0.00000 -0.00000 3.24018 R3 2.53678 0.00000 0.00000 0.00000 0.00000 2.53678 R4 2.55221 -0.00000 0.00000 0.00000 0.00000 2.55221 R5 1.84800 -0.00000 0.00000 0.00000 0.00000 1.84800 R6 2.60080 -0.00000 0.00000 -0.00000 -0.00000 2.60080 R7 2.55997 0.00000 0.00000 0.00000 0.00000 2.55997 R8 2.49910 0.00000 0.00000 0.00000 0.00000 2.49910 R9 2.55995 -0.00000 0.00000 -0.00000 -0.00000 2.55995 R10 2.49648 -0.00000 0.00000 -0.00000 -0.00000 2.49648 R11 2.53354 -0.00000 0.00000 -0.00000 -0.00000 2.53354 R12 2.74557 -0.00000 0.00000 -0.00000 -0.00000 2.74557 R13 2.45942 0.00000 0.00000 -0.00000 -0.00000 2.45942 R14 2.60205 0.00000 0.00000 -0.00000 -0.00000 2.60205 R15 2.19169 0.00000 0.00000 -0.00000 -0.00000 2.19169 R16 2.04129 0.00000 0.00000 0.00000 0.00000 2.04129 R17 2.04008 0.00000 0.00000 0.00000 0.00000 2.04008 R18 2.86815 -0.00000 0.00000 -0.00000 -0.00000 2.86815 R19 2.05300 -0.00000 0.00000 0.00000 0.00000 2.05300 R20 2.06547 -0.00000 0.00000 0.00000 0.00000 2.06547 R21 2.96815 0.00000 0.00000 0.00000 0.00000 2.96816 R22 2.77704 0.00000 0.00000 -0.00000 -0.00000 2.77703 R23 2.79643 -0.00000 0.00000 -0.00000 -0.00000 2.79643 R24 2.77796 -0.00000 0.00000 -0.00000 -0.00000 2.77796 R25 2.99340 -0.00000 0.00000 -0.00000 -0.00000 2.99340 R26 2.54433 0.00000 0.00000 -0.00000 -0.00000 2.54433 R27 2.04475 -0.00000 0.00000 0.00000 0.00000 2.04475 R28 2.73856 0.00000 0.00000 -0.00000 -0.00000 2.73856 R29 2.55135 0.00000 0.00000 0.00000 0.00000 2.55135 R30 2.05689 0.00000 0.00000 0.00000 0.00000 2.05689 R31 2.52421 0.00000 0.00000 0.00000 0.00000 2.52421 R32 2.79141 0.00000 0.00000 0.00000 0.00000 2.79142 R33 2.05062 0.00000 0.00000 0.00000 0.00000 2.05062 R34 2.58393 -0.00000 0.00000 -0.00000 -0.00000 2.58393 R35 2.04105 -0.00000 0.00000 0.00000 0.00000 2.04105 R36 2.78904 -0.00000 0.00000 -0.00000 -0.00000 2.78904 R37 2.64643 -0.00000 0.00000 -0.00000 -0.00000 2.64643 R38 2.64541 -0.00000 0.00000 -0.00000 -0.00000 2.64541 R39 2.61821 0.00000 0.00000 0.00000 0.00000 2.61821 R40 2.04914 -0.00000 0.00000 0.00000 0.00000 2.04914 R41 2.64493 -0.00000 0.00000 -0.00000 -0.00000 2.64493 R42 2.04840 -0.00000 0.00000 0.00000 0.00000 2.04840 R43 2.64376 -0.00000 0.00000 -0.00000 -0.00000 2.64376 R44 2.71260 -0.00000 0.00000 0.00000 0.00000 2.71260 R45 2.61927 0.00000 0.00000 0.00000 0.00000 2.61927 R46 2.04860 -0.00000 0.00000 -0.00000 -0.00000 2.04860 R47 2.04722 0.00000 0.00000 0.00000 0.00000 2.04722 A1 1.55382 -0.00000 0.00000 -0.00000 -0.00000 1.55382 A2 1.86579 0.00000 0.00000 0.00000 0.00000 1.86579 A3 1.79398 -0.00000 0.00000 -0.00000 -0.00000 1.79398 A4 1.79334 0.00000 0.00000 0.00000 0.00000 1.79334 A5 1.90975 0.00000 0.00000 -0.00000 -0.00000 1.90975 A6 2.09552 -0.00000 0.00000 0.00000 0.00000 2.09552 A7 2.27767 -0.00000 0.00000 -0.00000 -0.00000 2.27767 A8 1.94989 -0.00000 0.00000 -0.00000 -0.00000 1.94989 A9 2.00092 -0.00000 0.00000 0.00000 0.00000 2.00092 A10 2.15845 -0.00000 0.00000 -0.00000 -0.00000 2.15845 A11 2.12382 0.00000 0.00000 0.00000 0.00000 2.12382 A12 1.92676 0.00000 0.00000 0.00000 0.00000 1.92676 A13 2.21229 -0.00000 0.00000 -0.00000 -0.00000 2.21229 A14 2.14413 -0.00000 0.00000 0.00000 0.00000 2.14413 A15 1.92572 -0.00000 0.00000 0.00000 0.00000 1.92572 A16 1.88882 0.00000 0.00000 -0.00000 -0.00000 1.88882 A17 1.90501 0.00000 0.00000 -0.00000 -0.00000 1.90501 A18 1.96050 0.00000 0.00000 -0.00000 -0.00000 1.96050 A19 1.87661 0.00000 0.00000 0.00000 0.00000 1.87661 A20 1.90664 -0.00000 0.00000 -0.00000 -0.00000 1.90664 A21 1.97503 -0.00000 0.00000 0.00000 0.00000 1.97503 A22 2.00789 0.00000 0.00000 0.00000 0.00000 2.00789 A23 2.00664 -0.00000 0.00000 0.00000 0.00000 2.00664 A24 2.11579 -0.00000 0.00000 -0.00000 -0.00000 2.11579 A25 2.11004 0.00000 0.00000 -0.00000 -0.00000 2.11004 A26 2.02853 -0.00000 0.00000 -0.00000 -0.00000 2.02853 A27 2.16575 0.00000 0.00000 0.00000 0.00000 2.16575 A28 1.94870 0.00000 0.00000 0.00000 0.00000 1.94870 A29 2.07590 -0.00000 0.00000 -0.00000 -0.00000 2.07590 A30 2.09365 0.00000 0.00000 0.00001 0.00001 2.09365 A31 2.09916 -0.00000 0.00000 0.00000 0.00000 2.09916 A32 2.08197 0.00000 0.00000 -0.00000 -0.00000 2.08197 A33 2.10193 -0.00000 0.00000 -0.00000 -0.00000 2.10193 A34 2.10913 0.00000 0.00000 -0.00000 -0.00000 2.10913 A35 2.07591 -0.00000 0.00000 0.00000 0.00000 2.07591 A36 2.08196 -0.00000 0.00000 0.00000 0.00000 2.08196 A37 2.03346 0.00000 0.00000 0.00000 0.00000 2.03346 A38 2.06421 0.00000 0.00000 -0.00000 -0.00000 2.06421 A39 2.16991 -0.00000 0.00000 -0.00000 -0.00000 2.16991 A40 2.13159 -0.00000 0.00000 -0.00000 -0.00000 2.13159 A41 2.06231 -0.00000 0.00000 -0.00000 -0.00000 2.06231 A42 2.11704 -0.00000 0.00000 -0.00000 -0.00000 2.11704 A43 2.09820 0.00000 0.00000 0.00000 0.00000 2.09820 A44 2.19272 -0.00000 0.00000 -0.00000 -0.00000 2.19272 A45 2.02819 0.00000 0.00000 0.00000 0.00000 2.02819 A46 2.13288 0.00000 0.00000 -0.00001 -0.00001 2.13287 A47 1.92906 -0.00000 0.00000 0.00000 0.00000 1.92906 A48 1.94456 0.00000 0.00000 0.00000 0.00000 1.94456 A49 1.99223 -0.00000 0.00000 0.00000 0.00000 1.99223 A50 2.19576 -0.00000 0.00000 -0.00000 -0.00000 2.19576 A51 2.09509 0.00000 0.00000 0.00000 0.00000 2.09510 A52 1.93201 0.00000 0.00000 0.00000 0.00000 1.93201 A53 2.10273 -0.00000 0.00000 0.00000 0.00000 2.10273 A54 2.24839 -0.00000 0.00000 -0.00000 -0.00000 2.24839 A55 1.99678 -0.00000 0.00000 -0.00000 -0.00000 1.99678 A56 2.07776 0.00000 0.00000 0.00000 0.00000 2.07776 A57 2.20861 -0.00000 0.00000 -0.00000 -0.00000 2.20861 A58 2.11876 -0.00000 0.00000 -0.00000 -0.00000 2.11876 A59 2.08765 0.00000 0.00000 0.00000 0.00000 2.08765 A60 2.07678 -0.00000 0.00000 0.00000 0.00000 2.07678 A61 2.10771 0.00000 0.00000 -0.00000 -0.00000 2.10771 A62 2.10200 0.00000 0.00000 -0.00000 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-2.58444 D41 2.44868 -0.00000 0.00000 0.00001 0.00001 2.44869 D42 -0.10131 -0.00000 0.00000 0.00001 0.00001 -0.10130 D43 0.07858 0.00000 0.00000 -0.00001 -0.00001 0.07857 D44 2.67211 0.00000 0.00000 -0.00000 -0.00000 2.67211 D45 -2.39380 -0.00000 0.00000 -0.00001 -0.00001 -2.39381 D46 0.19973 -0.00000 0.00000 -0.00000 -0.00000 0.19973 D47 -2.89633 -0.00000 0.00000 0.00001 0.00001 -2.89633 D48 0.26215 -0.00000 0.00000 0.00001 0.00001 0.26216 D49 -0.27480 -0.00000 0.00000 0.00000 0.00000 -0.27479 D50 2.88369 0.00000 0.00000 0.00000 0.00000 2.88370 D51 2.28130 -0.00000 0.00000 0.00001 0.00001 2.28131 D52 -0.84340 0.00000 0.00000 0.00001 0.00001 -0.84339 D53 0.05890 0.00000 0.00000 -0.00001 -0.00001 0.05889 D54 3.08812 0.00000 0.00000 -0.00001 -0.00001 3.08812 D55 -2.51432 -0.00000 0.00000 -0.00000 -0.00000 -2.51433 D56 0.51490 0.00000 0.00000 -0.00000 -0.00000 0.51490 D57 1.21945 0.00000 0.00000 -0.00001 -0.00001 1.21945 D58 -2.03451 0.00000 0.00000 -0.00001 -0.00001 -2.03451 D59 -0.22433 0.00000 0.00000 -0.00000 -0.00000 -0.22433 D60 -2.56577 0.00000 0.00000 0.00000 0.00000 -2.56577 D61 2.28271 0.00000 0.00000 0.00000 0.00000 2.28271 D62 -0.05874 0.00000 0.00000 0.00000 0.00000 -0.05874 D63 3.13203 0.00000 0.00000 0.00000 0.00000 3.13203 D64 -0.20394 0.00000 0.00000 -0.00000 -0.00000 -0.20394 D65 -0.02665 0.00000 0.00000 -0.00000 -0.00000 -0.02665 D66 2.92057 0.00000 0.00000 -0.00000 -0.00000 2.92057 D67 -2.83768 -0.00000 0.00000 -0.00000 -0.00000 -2.83769 D68 0.48450 -0.00000 0.00000 -0.00000 -0.00000 0.48450 D69 0.49456 -0.00000 0.00000 -0.00000 -0.00000 0.49456 D70 -2.46644 -0.00000 0.00000 -0.00000 -0.00000 -2.46644 D71 -0.25982 0.00000 0.00000 -0.00000 -0.00000 -0.25982 D72 2.68904 -0.00000 0.00000 -0.00000 -0.00000 2.68904 D73 2.77081 0.00000 0.00000 0.00000 0.00000 2.77082 D74 -0.25483 0.00000 0.00000 0.00000 0.00000 -0.25482 D75 -0.06913 0.00000 0.00000 0.00006 0.00006 -0.06908 D76 3.05653 0.00000 0.00000 0.00005 0.00005 3.05659 D77 1.26324 0.00000 0.00000 0.00005 0.00005 1.26330 D78 -1.89428 0.00000 0.00000 0.00005 0.00005 -1.89423 D79 -2.68465 0.00000 0.00000 0.00005 0.00005 -2.68460 D80 0.44101 0.00000 0.00000 0.00005 0.00005 0.44106 D81 0.00826 -0.00000 0.00000 -0.00000 -0.00000 0.00825 D82 3.13969 -0.00000 0.00000 -0.00000 -0.00000 3.13969 D83 -3.12139 0.00000 0.00000 0.00000 0.00000 -3.12139 D84 0.01005 -0.00000 0.00000 0.00000 0.00000 0.01005 D85 -2.95311 0.00000 0.00000 0.00003 0.00003 -2.95308 D86 0.18895 0.00000 0.00000 0.00003 0.00003 0.18898 D87 0.19906 0.00000 0.00000 0.00003 0.00003 0.19909 D88 -2.94207 0.00000 0.00000 0.00003 0.00003 -2.94204 D89 -3.13228 0.00000 0.00000 0.00000 0.00000 -3.13228 D90 0.02182 0.00000 0.00000 0.00000 0.00000 0.02182 D91 0.00885 -0.00000 0.00000 0.00000 0.00000 0.00885 D92 -3.12023 0.00000 0.00000 0.00000 0.00000 -3.12023 D93 3.13425 -0.00000 0.00000 -0.00000 -0.00000 3.13425 D94 -0.00632 -0.00000 0.00000 -0.00000 -0.00000 -0.00632 D95 -0.00689 -0.00000 0.00000 -0.00000 -0.00000 -0.00689 D96 3.13573 0.00000 0.00000 -0.00000 -0.00000 3.13573 D97 -0.00478 0.00000 0.00000 0.00000 0.00000 -0.00478 D98 -3.14010 0.00000 0.00000 0.00000 0.00000 -3.14010 D99 3.12451 0.00000 0.00000 -0.00000 -0.00000 3.12450 D100 -0.01082 -0.00000 0.00000 -0.00000 -0.00000 -0.01082 D101 -0.00135 -0.00000 0.00000 -0.00000 -0.00000 -0.00135 D102 -3.13954 -0.00000 0.00000 -0.00000 -0.00000 -3.13954 D103 3.13399 -0.00000 0.00000 -0.00000 -0.00000 3.13399 D104 -0.00420 -0.00000 0.00000 -0.00000 -0.00000 -0.00420 D105 0.00328 -0.00000 0.00000 0.00000 0.00000 0.00328 D106 -3.14003 -0.00000 0.00000 -0.00000 -0.00000 -3.14003 D107 3.14146 -0.00000 0.00000 -0.00000 -0.00000 3.14146 D108 -0.00185 -0.00000 0.00000 -0.00000 -0.00000 -0.00185 D109 0.00090 0.00000 0.00000 0.00000 0.00000 0.00090 D110 3.14146 -0.00000 0.00000 0.00000 0.00000 3.14146 D111 -3.13897 0.00000 0.00000 0.00000 0.00000 -3.13897 D112 0.00159 -0.00000 0.00000 0.00000 0.00000 0.00159 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000272 0.000006 NO RMS Displacement 0.000056 0.000004 NO Predicted change in Energy=-4.045910D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.698710 5.255579 7.297057 2 9 0 -1.098346 8.020931 3.889338 3 9 0 3.916425 9.708262 4.006343 4 8 0 3.114778 5.639106 4.848428 5 1 0 3.293395 5.419491 3.912379 6 7 0 5.245535 7.458533 0.932326 7 7 0 4.379120 6.034010 2.446581 8 7 0 4.970305 7.082071 3.068830 9 7 0 2.057568 7.509870 8.469821 10 7 0 -0.507815 9.397727 15.390421 11 6 0 4.568075 6.309421 1.168418 12 6 0 5.475824 7.918175 2.150774 13 6 0 4.955350 7.170332 4.518964 14 6 0 3.553399 6.928314 5.047688 15 6 0 2.441503 8.032683 4.942357 16 6 0 1.081366 7.560716 4.600147 17 6 0 0.136016 8.437723 4.212899 18 6 0 0.376416 9.857437 4.376452 19 6 0 1.665001 10.258652 4.339148 20 6 0 2.680492 9.398548 4.454210 21 6 0 3.101120 7.551006 6.299589 22 6 0 2.320505 6.882238 7.360424 23 6 0 1.044279 5.475784 8.866512 24 6 0 1.333904 6.725469 9.339879 25 6 0 0.939470 7.282812 10.648337 26 6 0 0.403433 6.470786 11.655550 27 6 0 0.027353 7.009767 12.875252 28 6 0 0.189696 8.380501 13.107006 29 6 0 0.730780 9.201263 12.111606 30 6 0 1.101319 8.651359 10.894453 31 6 0 -0.196056 8.943307 14.369919 32 1 0 4.204336 5.657460 0.387726 33 1 0 5.989677 8.831447 2.410288 34 1 0 0.851253 6.506439 4.679797 35 1 0 -0.454182 10.488505 4.687254 36 1 0 3.741276 8.326349 6.707732 37 1 0 0.481709 4.685439 9.341310 38 1 0 0.286251 5.404465 11.497261 39 1 0 -0.385480 6.374021 13.650091 40 1 0 0.857112 10.262483 12.293457 41 1 0 1.520886 9.280585 10.118781 42 1 0 5.341406 8.145008 4.803971 43 1 0 5.601837 6.391922 4.932224 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.204157 0.000000 3 F 5.964348 5.292325 0.000000 4 O 2.854492 4.933899 4.231995 0.000000 5 H 3.745121 5.104450 4.334807 0.977917 0.000000 6 N 7.612015 7.021755 4.034526 4.815215 4.104785 7 N 5.596220 6.002669 4.018342 2.742879 1.924837 8 N 5.649541 6.195419 2.981019 2.948236 2.507543 9 N 2.566316 5.585857 5.311394 4.210930 5.164032 10 N 9.355677 11.598242 12.217511 11.763674 12.728748 11 C 6.848653 6.514675 4.475554 4.012962 3.153745 12 C 6.916664 6.800947 3.013183 4.248063 3.756285 13 C 4.689327 6.145501 2.789845 2.416797 2.489073 14 C 3.361187 4.916738 2.990702 1.376282 1.906063 15 C 3.716001 3.693172 2.420554 2.488239 2.935192 16 C 3.601124 2.338417 3.605844 2.808735 3.154512 17 C 4.698945 1.342407 3.993549 4.136324 4.378251 18 C 5.608521 2.405194 3.562429 5.051308 5.330995 19 C 5.812152 3.584105 2.341495 4.868411 5.123601 20 C 5.119558 4.061592 1.350569 3.804921 4.062282 21 C 2.868917 4.864736 3.252299 2.400296 3.206104 22 C 1.742603 5.003359 4.667251 2.913138 3.869775 23 C 1.714631 5.986725 7.055801 4.523122 5.441059 24 C 2.542987 6.107574 6.634235 4.952255 5.916328 25 C 3.989636 7.097999 7.672102 6.408797 7.374690 26 C 4.706477 8.060542 9.018466 7.374279 8.331494 27 C 6.081683 9.112426 10.053074 8.708662 9.671044 28 C 6.767405 9.314169 9.923382 9.180167 10.146018 29 C 6.299619 8.505562 8.723569 8.433633 9.385953 30 C 4.982917 7.369370 7.515845 7.048554 7.999971 31 C 8.198467 10.559711 11.175928 10.608401 11.573837 32 H 7.360606 6.779802 5.439327 4.591877 3.648235 33 H 7.421573 7.285918 2.759451 4.939698 4.600832 34 H 3.022067 2.592190 4.483357 2.429865 2.781087 35 H 6.231336 2.672179 4.491617 6.023299 6.351353 36 H 3.734837 5.608793 3.039385 3.327279 4.057637 37 H 2.446451 6.583775 8.092460 5.294197 6.157735 38 H 4.433838 8.163547 9.370949 7.229288 8.159263 39 H 6.779070 9.924354 11.073636 9.500588 10.453146 40 H 7.123299 8.915021 8.851148 9.049924 9.981609 41 H 4.918783 6.874087 6.579013 6.601325 7.521254 42 H 5.275748 6.505564 2.260651 3.352521 3.523880 43 H 4.702990 6.973789 3.833534 2.599850 2.704553 6 7 8 9 10 6 N 0.000000 7 N 2.252311 0.000000 8 N 2.186807 1.354668 0.000000 9 N 8.184106 6.621721 6.151239 0.000000 10 N 15.681136 14.238671 13.681874 7.618393 0.000000 11 C 1.354677 1.321081 2.090537 7.813718 15.413230 12 C 1.322467 2.200077 1.340690 7.195939 14.604153 13 C 3.609881 2.432702 1.452894 4.911384 12.369157 14 C 4.481145 2.871821 2.438676 3.779776 11.382601 15 C 4.926723 3.738710 3.287645 3.586605 10.941840 16 C 5.550104 4.224199 4.206885 3.991231 11.060295 17 C 6.150461 5.186680 5.149470 4.761791 11.237132 18 C 6.428458 5.862136 5.524161 5.009293 11.058966 19 C 5.680434 5.366177 4.757038 4.977185 11.295706 20 C 4.769358 4.270366 3.539575 4.481102 11.391489 21 C 5.780535 4.333617 3.761855 2.408443 9.953794 22 C 7.085786 5.394742 5.047688 1.301467 8.877383 23 C 9.194191 7.255915 7.183798 2.306864 7.768657 24 C 9.301891 7.567630 7.257867 1.376944 6.866000 25 C 10.628920 8.981064 8.587016 2.459193 5.390256 26 C 11.807164 10.040019 9.744832 3.736941 4.831834 27 C 13.040870 11.342273 10.981981 4.876443 3.509250 28 C 13.214930 11.691961 11.193977 5.074488 2.595237 29 C 12.181807 10.805304 10.209620 4.228922 3.510463 30 C 10.855475 9.431917 8.869729 2.845392 4.833229 31 C 14.573413 13.098177 12.564637 6.476475 1.159791 32 H 2.150476 2.100291 3.131221 8.565062 16.163998 33 H 2.150119 3.228136 2.129111 7.343431 14.526594 34 H 5.853182 4.201939 4.460174 4.101994 11.176945 35 H 7.467731 6.944347 6.606675 5.430375 10.758739 36 H 6.030855 4.880478 4.037368 2.570305 9.725828 37 H 10.054606 8.034038 8.076840 3.349662 7.731531 38 H 11.850382 9.953026 9.787398 4.090928 5.633239 39 H 13.950843 12.179313 11.880608 5.838993 3.490919 40 H 12.497828 11.280315 10.589009 4.861910 3.493138 41 H 10.078881 8.807520 8.150691 2.478413 5.649738 42 H 3.933202 3.307506 2.068397 4.962403 12.159590 43 H 4.154972 2.793127 2.085035 5.130910 12.479448 11 12 13 14 15 11 C 0.000000 12 C 2.092157 0.000000 13 C 3.480992 2.537417 0.000000 14 C 4.057256 3.614921 1.517758 0.000000 15 C 4.662034 4.124701 2.691160 1.570681 0.000000 16 C 5.049717 5.043656 3.894450 2.590592 1.479808 17 C 5.782878 5.747682 4.992589 3.828014 2.451823 18 C 6.360024 5.892227 5.311072 4.373047 2.813283 19 C 5.837619 4.978874 4.516243 3.893485 2.433466 20 C 4.888978 3.912953 3.184984 2.686306 1.470031 21 C 5.479270 4.794445 2.598790 1.469544 1.584041 22 C 6.612157 6.178160 3.885782 2.621240 2.680525 23 C 8.507216 8.408627 6.088444 4.794679 4.887633 24 C 8.798052 8.382200 6.045990 4.836342 4.719511 25 C 10.197212 9.653537 7.328653 6.190764 5.947824 26 C 11.284955 10.870366 8.493537 7.334539 7.187504 27 C 12.576112 12.063394 9.702499 8.585475 8.354956 28 C 12.883689 12.173575 9.895981 8.853019 8.476621 29 C 11.951608 11.107652 8.922997 7.939295 7.462592 30 C 10.587674 9.804376 7.595648 6.570103 6.132398 31 C 14.279843 13.510316 11.257075 10.248054 9.831830 32 H 1.080203 3.136216 4.463175 4.873811 5.430831 33 H 3.150208 1.079563 2.876742 4.063649 4.431584 34 H 5.116968 5.456704 4.160557 2.759514 2.219742 35 H 7.420918 6.943004 6.348357 5.372670 3.805408 36 H 5.952780 4.892967 2.757001 2.178427 2.211831 37 H 9.280726 9.332502 7.031585 5.735936 5.864779 38 H 11.217752 10.982132 8.579942 7.388732 7.383726 39 H 13.428850 12.998984 10.608301 9.477518 9.304172 40 H 12.375962 11.388692 9.316636 8.419490 7.843530 41 H 9.910710 8.999269 6.899759 5.948132 5.403717 42 H 4.145439 2.666267 1.086398 2.176399 2.905376 43 H 3.904062 3.175184 1.093001 2.120648 3.560887 16 17 18 19 20 16 C 0.000000 17 C 1.346399 0.000000 18 C 2.412866 1.449183 0.000000 19 C 2.772653 2.381075 1.350117 0.000000 20 C 2.440518 2.730527 2.350615 1.335754 0.000000 21 C 2.639621 3.732611 4.054885 3.638284 2.644951 22 C 3.100794 4.135026 4.640623 4.577987 3.861022 23 C 4.748703 5.590540 6.309166 6.614994 6.126474 24 C 4.819385 5.536486 5.946564 6.131910 5.729609 25 C 6.056233 6.587429 6.803108 7.013408 6.773087 26 C 7.171209 7.702818 8.028413 8.334820 8.100376 27 C 8.360134 8.779933 8.969988 9.279128 9.146550 28 C 8.592657 8.894453 8.856567 9.087316 9.061532 29 C 7.696513 7.957783 7.771020 7.899490 7.904177 30 C 6.388129 6.754304 6.668168 6.772973 6.672992 31 C 9.949463 10.175016 10.051505 10.286401 10.334557 32 H 5.578514 6.238032 6.942817 6.575175 5.731852 33 H 5.522839 6.137571 6.035492 4.945730 3.930640 34 H 1.082034 2.111733 3.398041 3.854521 3.429476 35 H 3.307181 2.186105 1.088457 2.159849 3.326935 36 H 3.478968 4.385715 4.370513 3.695254 2.711685 37 H 5.577225 6.363941 7.170110 7.581723 7.136652 38 H 7.269924 7.892094 8.398989 8.758006 8.443321 39 H 9.244531 9.674265 9.935545 10.295071 10.154417 40 H 8.157012 8.315356 7.941921 7.995232 8.094745 41 H 5.797107 6.124355 5.883615 5.863578 5.783250 42 H 4.304751 5.247012 5.269375 4.266088 2.962121 43 H 4.680920 5.880301 6.294737 5.549957 4.219308 21 22 23 24 25 21 C 0.000000 22 C 1.477154 0.000000 23 C 3.889246 2.423874 0.000000 24 C 3.612191 2.217250 1.367359 0.000000 25 C 4.863771 3.588605 2.539929 1.475897 0.000000 26 C 6.093497 4.721500 3.029760 2.508580 1.400429 27 C 7.278758 5.973954 4.411036 3.779783 2.421912 28 C 7.450193 6.309385 5.210517 4.270783 2.795020 29 C 6.490100 5.520764 4.950567 3.765075 2.421810 30 C 5.130571 4.135888 3.768299 2.485931 1.399889 31 C 8.828369 7.727490 6.621906 5.706215 4.230465 32 H 6.304976 7.325805 9.050347 9.461557 10.889502 33 H 5.010983 6.462669 8.797742 8.609913 9.786129 34 H 2.962558 3.079885 4.316027 4.690127 6.019469 35 H 4.885560 5.277300 6.696190 6.245368 6.910372 36 H 1.085143 2.128392 4.478822 3.909789 4.946459 37 H 4.932024 3.482960 1.080076 2.210874 2.943504 38 H 6.288634 4.841014 2.738710 2.738051 2.162303 39 H 8.220191 6.865897 5.072836 4.653786 3.404691 40 H 6.950837 6.156492 5.889946 4.632647 3.404650 41 H 4.480492 3.741656 4.033837 2.677736 2.146991 42 H 2.758368 4.154020 6.488012 6.216882 7.367295 43 H 3.076809 4.111412 6.090096 6.144423 7.430027 26 27 28 29 30 26 C 0.000000 27 C 1.385499 0.000000 28 C 2.408199 1.399635 0.000000 29 C 2.787589 2.425000 1.399015 0.000000 30 C 2.412719 2.787793 2.408279 1.386057 0.000000 31 C 3.720289 2.454083 1.435446 2.454699 3.721193 32 H 11.919405 13.236850 13.612948 12.730808 11.357089 33 H 11.056840 12.181268 12.176326 11.041210 9.793342 34 H 6.990204 8.252129 8.658384 7.906224 6.579147 35 H 8.089173 8.909366 8.703475 7.627721 6.657628 36 H 6.250217 7.318805 7.318973 6.247433 4.960206 37 H 2.923918 4.254137 5.283864 5.303702 4.304033 38 H 1.084356 2.131403 3.384877 3.871783 3.401475 39 H 2.147077 1.083965 2.156788 3.406798 3.871741 40 H 3.871655 3.406926 2.156191 1.084074 2.147689 41 H 3.391951 3.871096 3.392890 2.145206 1.083341 42 H 8.609920 9.730031 9.774250 8.704888 7.438327 43 H 8.498985 9.723595 10.003638 9.119382 7.804352 31 32 33 34 35 31 C 0.000000 32 H 15.022049 0.000000 33 H 13.465088 4.165620 0.000000 34 H 10.046575 5.512332 6.079452 0.000000 35 H 9.808582 7.970366 7.032336 4.190593 0.000000 36 H 8.636685 6.876035 4.876316 3.972005 5.134113 37 H 6.623875 9.745227 9.775795 5.018198 7.497447 38 H 4.583469 11.782918 11.262608 6.929025 8.530645 39 H 2.674934 14.052408 13.153506 9.056115 9.862360 40 H 2.676019 13.196839 11.228006 8.489743 7.721717 41 H 4.597153 10.724802 8.921474 6.142219 5.904359 42 H 11.081883 5.194617 2.573164 4.781402 6.252555 43 H 11.366408 4.810915 3.530136 4.758664 7.315557 36 37 38 39 40 36 H 0.000000 37 H 5.551283 0.000000 38 H 6.588945 2.281080 0.000000 39 H 8.308914 4.708388 2.454778 0.000000 40 H 6.577792 6.321354 4.955820 4.301700 0.000000 41 H 4.180426 4.774905 4.295211 4.955047 2.476678 42 H 2.493513 7.494847 8.824131 10.685853 8.982483 43 H 3.218094 6.969063 8.504719 10.575892 9.575041 41 42 43 41 H 0.000000 42 H 6.643276 0.000000 43 H 7.204091 1.776960 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3249936 0.0642615 0.0618947 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.0097164489 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2862.9755953435 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ 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-94797.chk" B after Tr= 0.000013 0.000004 -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= 36561243. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2711. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2314 1584. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2711. Iteration 1 A^-1*A deviation from orthogonality is 2.78D-15 for 1919 70. Error on total polarization charges = 0.00838 SCF Done: E(RwB97XD) = -1754.31092692 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 0.000001538 -0.000000211 0.000000089 2 9 -0.000000092 -0.000002374 -0.000000166 3 9 -0.000001177 0.000001075 -0.000000104 4 8 0.000001370 0.000000466 0.000000112 5 1 0.000001640 0.000000653 0.000000221 6 7 0.000000451 0.000001801 0.000000337 7 7 0.000001135 0.000001212 0.000000184 8 7 0.000000676 0.000001744 0.000000119 9 7 0.000000121 0.000000070 0.000000040 10 7 -0.000001602 -0.000001364 -0.000000108 11 6 0.000001154 0.000001325 0.000000063 12 6 -0.000000170 0.000002356 -0.000000069 13 6 0.000000539 0.000001790 0.000000135 14 6 0.000000668 0.000001160 0.000000211 15 6 -0.000000333 -0.000000217 -0.000000166 16 6 0.000000198 -0.000000898 -0.000000020 17 6 -0.000000608 -0.000001558 -0.000000177 18 6 -0.000001519 -0.000001293 -0.000000151 19 6 -0.000001827 -0.000000520 -0.000000154 20 6 -0.000001250 0.000000146 0.000000082 21 6 -0.000000004 0.000000668 0.000000034 22 6 0.000000529 0.000000158 -0.000000023 23 6 0.000001229 -0.000000821 0.000000130 24 6 0.000000544 -0.000000483 -0.000000010 25 6 0.000000018 -0.000000769 -0.000000068 26 6 0.000000504 -0.000001087 0.000000114 27 6 0.000000089 -0.000001354 -0.000000102 28 6 -0.000000810 -0.000000894 0.000000013 29 6 -0.000001246 -0.000000677 -0.000000238 30 6 -0.000000899 -0.000000251 -0.000000036 31 6 -0.000001249 -0.000001369 -0.000000429 32 1 0.000001638 0.000001054 0.000000265 33 1 -0.000000679 0.000002334 0.000000092 34 1 0.000000885 -0.000000995 0.000000009 35 1 -0.000001909 -0.000002011 -0.000000314 36 1 -0.000000538 0.000001053 -0.000000005 37 1 0.000001941 -0.000000997 0.000000090 38 1 0.000001296 -0.000000988 0.000000032 39 1 0.000000550 -0.000001406 -0.000000089 40 1 -0.000002038 -0.000000647 -0.000000204 41 1 -0.000001303 -0.000000304 -0.000000056 42 1 -0.000000274 0.000002065 0.000000111 43 1 0.000000813 0.000002355 0.000000207 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002374 RMS 0.000000965 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 0.000000077 Search for a local minimum. Step number 86 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 86 DE= 1.27D-11 DEPred=-4.05D-11 R=-3.15D-01 Trust test=-3.15D-01 RLast= 1.45D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 -1 0 ITU= 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 ITU= 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 -1 -1 0 -1 -1 0 -1 ITU= -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 ITU= 1 1 1 -1 1 0 Eigenvalues --- 0.00188 0.00201 0.00337 0.00961 0.01152 Eigenvalues --- 0.01237 0.01547 0.01593 0.01668 0.01815 Eigenvalues --- 0.01862 0.01971 0.01978 0.02046 0.02102 Eigenvalues --- 0.02120 0.02148 0.02158 0.02164 0.02197 Eigenvalues --- 0.02213 0.02224 0.02253 0.02258 0.02388 Eigenvalues --- 0.02467 0.02525 0.02546 0.02596 0.02769 Eigenvalues --- 0.03193 0.03473 0.05015 0.05351 0.05615 Eigenvalues --- 0.05856 0.06067 0.06563 0.07042 0.07331 Eigenvalues --- 0.07914 0.08251 0.09227 0.10189 0.12137 Eigenvalues --- 0.13067 0.15080 0.15852 0.15877 0.15959 Eigenvalues --- 0.15985 0.16001 0.16009 0.16025 0.16126 Eigenvalues --- 0.16607 0.17787 0.19174 0.20425 0.20823 Eigenvalues --- 0.22018 0.22626 0.22824 0.22969 0.23835 Eigenvalues --- 0.24024 0.24277 0.24645 0.24737 0.25005 Eigenvalues --- 0.25063 0.25460 0.25540 0.26006 0.28173 Eigenvalues --- 0.29405 0.30081 0.30561 0.31033 0.32432 Eigenvalues --- 0.33237 0.34071 0.34387 0.34840 0.34995 Eigenvalues --- 0.35145 0.35183 0.35277 0.35379 0.35413 Eigenvalues --- 0.35440 0.35453 0.35633 0.35690 0.35783 Eigenvalues --- 0.35998 0.36191 0.36732 0.40527 0.41992 Eigenvalues --- 0.42275 0.42558 0.44277 0.45822 0.46626 Eigenvalues --- 0.46663 0.47888 0.48304 0.49171 0.50409 Eigenvalues --- 0.50919 0.51346 0.51926 0.52464 0.53582 Eigenvalues --- 0.54942 0.56493 0.56874 0.58248 0.61203 Eigenvalues --- 0.64582 0.68321 1.28415 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 86 85 84 83 82 81 80 79 78 77 RFO step: Lambda=-1.28567134D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.47376 0.52624 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003059 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29304 0.00000 -0.00000 0.00000 -0.00000 3.29304 R2 3.24018 0.00000 0.00000 -0.00000 -0.00000 3.24018 R3 2.53678 -0.00000 -0.00000 -0.00000 -0.00000 2.53678 R4 2.55221 0.00000 -0.00000 0.00000 0.00000 2.55221 R5 1.84800 -0.00000 -0.00000 -0.00000 -0.00000 1.84800 R6 2.60080 0.00000 0.00000 -0.00000 0.00000 2.60080 R7 2.55997 0.00000 -0.00000 0.00000 0.00000 2.55997 R8 2.49910 -0.00000 -0.00000 0.00000 -0.00000 2.49910 R9 2.55995 0.00000 0.00000 0.00000 0.00000 2.55995 R10 2.49648 -0.00000 0.00000 -0.00000 -0.00000 2.49648 R11 2.53354 0.00000 0.00000 0.00000 0.00000 2.53354 R12 2.74557 0.00000 0.00000 -0.00000 -0.00000 2.74557 R13 2.45942 0.00000 0.00000 0.00000 0.00000 2.45942 R14 2.60205 0.00000 0.00000 0.00000 0.00000 2.60205 R15 2.19169 0.00000 0.00000 0.00000 0.00000 2.19169 R16 2.04129 -0.00000 -0.00000 -0.00000 -0.00000 2.04129 R17 2.04008 -0.00000 -0.00000 -0.00000 -0.00000 2.04008 R18 2.86815 0.00000 0.00000 0.00000 0.00000 2.86815 R19 2.05300 -0.00000 -0.00000 -0.00000 -0.00000 2.05300 R20 2.06547 -0.00000 -0.00000 -0.00000 -0.00000 2.06547 R21 2.96816 -0.00000 -0.00000 0.00000 -0.00000 2.96816 R22 2.77703 -0.00000 0.00000 -0.00000 -0.00000 2.77703 R23 2.79643 -0.00000 0.00000 -0.00000 -0.00000 2.79643 R24 2.77796 -0.00000 0.00000 -0.00000 -0.00000 2.77796 R25 2.99340 0.00000 0.00000 0.00000 0.00000 2.99340 R26 2.54433 0.00000 0.00000 0.00000 0.00000 2.54433 R27 2.04475 -0.00000 -0.00000 -0.00000 -0.00000 2.04475 R28 2.73856 -0.00000 0.00000 -0.00000 0.00000 2.73856 R29 2.55135 0.00000 -0.00000 0.00000 0.00000 2.55135 R30 2.05689 -0.00000 -0.00000 0.00000 -0.00000 2.05689 R31 2.52421 0.00000 -0.00000 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-0.00000 -0.00000 0.00000 -0.00000 0.02182 D91 0.00885 0.00000 -0.00000 0.00000 -0.00000 0.00885 D92 -3.12023 -0.00000 -0.00000 0.00000 -0.00000 -3.12023 D93 3.13425 0.00000 0.00000 0.00000 0.00000 3.13425 D94 -0.00632 0.00000 0.00000 -0.00000 0.00000 -0.00632 D95 -0.00689 0.00000 0.00000 -0.00000 0.00000 -0.00689 D96 3.13573 -0.00000 0.00000 -0.00000 0.00000 3.13573 D97 -0.00478 -0.00000 -0.00000 -0.00000 -0.00000 -0.00478 D98 -3.14010 -0.00000 -0.00000 0.00000 -0.00000 -3.14010 D99 3.12450 -0.00000 0.00000 -0.00000 0.00000 3.12451 D100 -0.01082 0.00000 0.00000 -0.00000 0.00000 -0.01082 D101 -0.00135 0.00000 0.00000 0.00000 0.00000 -0.00135 D102 -3.13954 0.00000 0.00000 0.00000 0.00000 -3.13954 D103 3.13399 0.00000 0.00000 -0.00000 0.00000 3.13399 D104 -0.00420 0.00000 0.00000 0.00000 0.00000 -0.00420 D105 0.00328 0.00000 -0.00000 0.00000 -0.00000 0.00328 D106 -3.14003 0.00000 0.00000 0.00000 0.00000 -3.14003 D107 3.14146 0.00000 0.00000 -0.00000 -0.00000 3.14146 D108 -0.00185 0.00000 0.00000 -0.00000 0.00000 -0.00185 D109 0.00090 -0.00000 -0.00000 -0.00000 -0.00000 0.00090 D110 3.14146 0.00000 -0.00000 0.00000 -0.00000 3.14146 D111 -3.13897 -0.00000 -0.00000 -0.00000 -0.00000 -3.13897 D112 0.00159 0.00000 -0.00000 -0.00000 -0.00000 0.00159 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000141 0.000006 NO RMS Displacement 0.000031 0.000004 NO Predicted change in Energy=-4.268522D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.698667 5.255599 7.297042 2 9 0 -1.098346 8.020902 3.889285 3 9 0 3.916411 9.708270 4.006342 4 8 0 3.114783 5.639110 4.848436 5 1 0 3.293412 5.419489 3.912391 6 7 0 5.245550 7.458530 0.932340 7 7 0 4.379147 6.034005 2.446598 8 7 0 4.970315 7.082077 3.068845 9 7 0 2.057559 7.509876 8.469822 10 7 0 -0.507759 9.397710 15.390453 11 6 0 4.568104 6.309411 1.168435 12 6 0 5.475826 7.918184 2.150786 13 6 0 4.955348 7.170347 4.518978 14 6 0 3.553394 6.928323 5.047692 15 6 0 2.441491 8.032682 4.942344 16 6 0 1.081362 7.560704 4.600121 17 6 0 0.136008 8.437703 4.212860 18 6 0 0.376396 9.857420 4.376412 19 6 0 1.664979 10.258644 4.339122 20 6 0 2.680475 9.398548 4.454196 21 6 0 3.101099 7.551019 6.299585 22 6 0 2.320482 6.882250 7.360419 23 6 0 1.044244 5.475800 8.866501 24 6 0 1.333888 6.725477 9.339877 25 6 0 0.939468 7.282815 10.648342 26 6 0 0.403410 6.470790 11.655545 27 6 0 0.027345 7.009766 12.875253 28 6 0 0.189723 8.380493 13.107024 29 6 0 0.730828 9.201254 12.111634 30 6 0 1.101351 8.651355 10.894474 31 6 0 -0.196013 8.943294 14.369945 32 1 0 4.204378 5.657440 0.387745 33 1 0 5.989667 8.831463 2.410297 34 1 0 0.851255 6.506425 4.679769 35 1 0 -0.454210 10.488482 4.687203 36 1 0 3.741245 8.326368 6.707729 37 1 0 0.481666 4.685458 9.341295 38 1 0 0.286201 5.404474 11.497243 39 1 0 -0.385503 6.374021 13.650085 40 1 0 0.857187 10.262468 12.293498 41 1 0 1.520933 9.280580 10.118810 42 1 0 5.341396 8.145027 4.803983 43 1 0 5.601837 6.391943 4.932247 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.204132 0.000000 3 F 5.964342 5.292324 0.000000 4 O 2.854494 4.933899 4.231996 0.000000 5 H 3.745121 5.104451 4.334812 0.977917 0.000000 6 N 7.612012 7.021739 4.034529 4.815213 4.104783 7 N 5.596221 6.002669 4.018351 2.742879 1.924837 8 N 5.649545 6.195414 2.981024 2.948236 2.507543 9 N 2.566316 5.585893 5.311395 4.210929 5.164032 10 N 9.355677 11.598329 12.217516 11.763672 12.728748 11 C 6.848650 6.514667 4.475563 4.012961 3.153743 12 C 6.916664 6.800932 3.013183 4.248061 3.756283 13 C 4.689336 6.145500 2.789846 2.416798 2.489073 14 C 3.361190 4.916739 2.990701 1.376282 1.906063 15 C 3.715990 3.693172 2.420554 2.488238 2.935192 16 C 3.601106 2.338417 3.605844 2.808734 3.154511 17 C 4.698922 1.342407 3.993548 4.136324 4.378252 18 C 5.608497 2.405194 3.562429 5.051307 5.330996 19 C 5.812133 3.584105 2.341495 4.868412 5.123604 20 C 5.119546 4.061591 1.350569 3.804921 4.062284 21 C 2.868917 4.864738 3.252296 2.400295 3.206103 22 C 1.742603 5.003367 4.667248 2.913137 3.869775 23 C 1.714631 5.986728 7.055798 4.523123 5.441059 24 C 2.542986 6.107605 6.634234 4.952254 5.916328 25 C 3.989636 7.098049 7.672104 6.408796 7.374691 26 C 4.706477 8.060577 9.018467 7.374277 8.331493 27 C 6.081682 9.112475 10.053076 8.708660 9.671043 28 C 6.767405 9.314244 9.923387 9.180165 10.146019 29 C 6.299619 8.505652 8.723575 8.433632 9.385955 30 C 4.982917 7.369451 7.515850 7.048553 7.999973 31 C 8.198467 10.559793 11.175933 10.608398 11.573837 32 H 7.360601 6.779795 5.439337 4.591875 3.648234 33 H 7.421574 7.285900 2.759445 4.939696 4.600830 34 H 3.022051 2.592190 4.483357 2.429864 2.781083 35 H 6.231309 2.672178 4.491618 6.023298 6.351354 36 H 3.734841 5.608794 3.039379 3.327278 4.057637 37 H 2.446451 6.583771 8.092455 5.294199 6.157736 38 H 4.433837 8.163558 9.370949 7.229285 8.159260 39 H 6.779069 9.924393 11.073638 9.500585 10.453144 40 H 7.123299 8.915128 8.851155 9.049924 9.981612 41 H 4.918784 6.874182 6.579019 6.601325 7.521259 42 H 5.275757 6.505564 2.260651 3.352521 3.523880 43 H 4.703006 6.973788 3.833534 2.599849 2.704551 6 7 8 9 10 6 N 0.000000 7 N 2.252311 0.000000 8 N 2.186807 1.354668 0.000000 9 N 8.184104 6.621721 6.151237 0.000000 10 N 15.681136 14.238670 13.681866 7.618392 0.000000 11 C 1.354677 1.321081 2.090537 7.813719 15.413233 12 C 1.322467 2.200077 1.340690 7.195935 14.604146 13 C 3.609881 2.432702 1.452894 4.911378 12.369141 14 C 4.481142 2.871821 2.438676 3.779775 11.382598 15 C 4.926716 3.738712 3.287643 3.586618 10.941862 16 C 5.550092 4.224199 4.206881 3.991257 11.060342 17 C 6.150448 5.186682 5.149467 4.761821 11.237198 18 C 6.428450 5.862140 5.524160 5.009319 11.059030 19 C 5.680431 5.366184 4.757040 4.977201 11.295748 20 C 4.769355 4.270372 3.539576 4.481111 11.391512 21 C 5.780532 4.333618 3.761856 2.408443 9.953793 22 C 7.085783 5.394743 5.047688 1.301468 8.877383 23 C 9.194189 7.255916 7.183799 2.306865 7.768657 24 C 9.301889 7.567630 7.257865 1.376944 6.866000 25 C 10.628919 8.981064 8.587013 2.459193 5.390256 26 C 11.807162 10.040018 9.744830 3.736942 4.831834 27 C 13.040868 11.342272 10.981977 4.876444 3.509251 28 C 13.214929 11.691961 11.193971 5.074488 2.595237 29 C 12.181807 10.805305 10.209613 4.228921 3.510462 30 C 10.855475 9.431918 8.869723 2.845391 4.833229 31 C 14.573413 13.098177 12.564630 6.476474 1.159791 32 H 2.150476 2.100290 3.131220 8.565063 16.164006 33 H 2.150119 3.228136 2.129111 7.343426 14.526583 34 H 5.853166 4.201934 4.460168 4.102022 11.176994 35 H 7.467722 6.944351 6.606675 5.430403 10.758820 36 H 6.030854 4.880480 4.037370 2.570298 9.725816 37 H 10.054604 8.034039 8.076842 3.349663 7.731532 38 H 11.850379 9.953024 9.787399 4.090930 5.633239 39 H 13.950841 12.179311 11.880605 5.838993 3.490920 40 H 12.497829 11.280316 10.589001 4.861909 3.493138 41 H 10.078882 8.807523 8.150684 2.478411 5.649737 42 H 3.933203 3.307506 2.068397 4.962397 12.159571 43 H 4.154974 2.793123 2.085035 5.130898 12.479418 11 12 13 14 15 11 C 0.000000 12 C 2.092158 0.000000 13 C 3.480992 2.537418 0.000000 14 C 4.057255 3.614918 1.517758 0.000000 15 C 4.662031 4.124694 2.691160 1.570680 0.000000 16 C 5.049710 5.043645 3.894449 2.590593 1.479808 17 C 5.782873 5.747669 4.992588 3.828015 2.451823 18 C 6.360023 5.892218 5.311072 4.373047 2.813283 19 C 5.837622 4.978868 4.516244 3.893485 2.433466 20 C 4.888981 3.912948 3.184984 2.686305 1.470031 21 C 5.479270 4.794442 2.598791 1.469544 1.584042 22 C 6.612156 6.178158 3.885783 2.621240 2.680527 23 C 8.507215 8.408626 6.088447 4.794680 4.887632 24 C 8.798052 8.382197 6.045987 4.836342 4.719520 25 C 10.197213 9.653533 7.328646 6.190764 5.947839 26 C 11.284954 10.870363 8.493534 7.334539 7.187513 27 C 12.576112 12.063390 9.702492 8.585475 8.354969 28 C 12.883692 12.173569 9.895968 8.853018 8.476640 29 C 11.951613 11.107645 8.922981 7.939293 7.462617 30 C 10.587678 9.804370 7.595633 6.570101 6.132421 31 C 14.279846 13.510309 11.257061 10.248051 9.831851 32 H 1.080203 3.136216 4.463174 4.873810 5.430830 33 H 3.150208 1.079563 2.876743 4.063645 4.431576 34 H 5.116956 5.456690 4.160556 2.759514 2.219742 35 H 7.420917 6.942995 6.348358 5.372670 3.805409 36 H 5.952780 4.892966 2.757003 2.178427 2.211831 37 H 9.280724 9.332501 7.031590 5.735938 5.864776 38 H 11.217748 10.982132 8.579944 7.388733 7.383729 39 H 13.428849 12.998981 10.608296 9.477517 9.304182 40 H 12.375968 11.388684 9.316615 8.419487 7.843560 41 H 9.910716 8.999262 6.899740 5.948130 5.403746 42 H 4.145440 2.666268 1.086398 2.176399 2.905377 43 H 3.904061 3.175188 1.093001 2.120648 3.560887 16 17 18 19 20 16 C 0.000000 17 C 1.346399 0.000000 18 C 2.412866 1.449183 0.000000 19 C 2.772654 2.381075 1.350117 0.000000 20 C 2.440518 2.730526 2.350615 1.335755 0.000000 21 C 2.639624 3.732612 4.054884 3.638282 2.644949 22 C 3.100801 4.135032 4.640625 4.577987 3.861021 23 C 4.748705 5.590539 6.309161 6.614988 6.126470 24 C 4.819405 5.536509 5.946582 6.131920 5.729615 25 C 6.056264 6.587468 6.803142 7.013429 6.773099 26 C 7.171230 7.702844 8.028435 8.334833 8.100384 27 C 8.360162 8.779970 8.970021 9.279149 9.146562 28 C 8.592699 8.894510 8.856622 9.087351 9.061552 29 C 7.696565 7.957854 7.771089 7.899535 7.904202 30 C 6.388177 6.754369 6.668230 6.773013 6.673014 31 C 9.949507 10.175079 10.051566 10.286440 10.334579 32 H 5.578508 6.238028 6.942819 6.575181 5.731857 33 H 5.522826 6.137556 6.035478 4.945719 3.930631 34 H 1.082034 2.111733 3.398041 3.854521 3.429475 35 H 3.307181 2.186105 1.088457 2.159849 3.326936 36 H 3.478970 4.385715 4.370510 3.695250 2.711681 37 H 5.577223 6.363935 7.170100 7.581713 7.136646 38 H 7.269932 7.892102 8.398994 8.758008 8.443322 39 H 9.244553 9.674294 9.935571 10.295087 10.154426 40 H 8.157073 8.315442 7.942007 7.995289 8.094776 41 H 5.797165 6.124434 5.883693 5.863630 5.783278 42 H 4.304752 5.247013 5.269377 4.266090 2.962122 43 H 4.680919 5.880300 6.294737 5.549958 4.219308 21 22 23 24 25 21 C 0.000000 22 C 1.477153 0.000000 23 C 3.889247 2.423874 0.000000 24 C 3.612191 2.217250 1.367359 0.000000 25 C 4.863771 3.588606 2.539929 1.475897 0.000000 26 C 6.093498 4.721501 3.029759 2.508580 1.400429 27 C 7.278759 5.973955 4.411035 3.779783 2.421912 28 C 7.450192 6.309385 5.210517 4.270783 2.795019 29 C 6.490098 5.520763 4.950568 3.765075 2.421810 30 C 5.130569 4.135887 3.768300 2.485931 1.399889 31 C 8.828368 7.727490 6.621906 5.706215 4.230465 32 H 6.304975 7.325804 9.050345 9.461558 10.889505 33 H 5.010980 6.462666 8.797741 8.609908 9.786122 34 H 2.962563 3.079896 4.316035 4.690152 6.019504 35 H 4.885560 5.277302 6.696183 6.245388 6.910413 36 H 1.085143 2.128391 4.478822 3.909785 4.946452 37 H 4.932025 3.482960 1.080076 2.210874 2.943504 38 H 6.288637 4.841016 2.738708 2.738052 2.162304 39 H 8.220192 6.865898 5.072835 4.653786 3.404691 40 H 6.950834 6.156491 5.889948 4.632647 3.404650 41 H 4.480489 3.741655 4.033839 2.677736 2.146991 42 H 2.758370 4.154021 6.488015 6.216878 7.367287 43 H 3.076810 4.111412 6.090100 6.144415 7.430012 26 27 28 29 30 26 C 0.000000 27 C 1.385499 0.000000 28 C 2.408199 1.399635 0.000000 29 C 2.787589 2.425000 1.399015 0.000000 30 C 2.412719 2.787793 2.408279 1.386057 0.000000 31 C 3.720289 2.454083 1.435446 2.454699 3.721193 32 H 11.919405 13.236852 13.612954 12.730818 11.357097 33 H 11.056837 12.181263 12.176316 11.041198 9.793331 34 H 6.990228 8.252160 8.658429 7.906277 6.579198 35 H 8.089200 8.909407 8.703542 7.627807 6.657704 36 H 6.250215 7.318801 7.318963 6.247417 4.960191 37 H 2.923916 4.254136 5.283865 5.303704 4.304035 38 H 1.084356 2.131403 3.384877 3.871783 3.401476 39 H 2.147077 1.083965 2.156788 3.406799 3.871741 40 H 3.871656 3.406926 2.156191 1.084074 2.147689 41 H 3.391951 3.871096 3.392890 2.145205 1.083341 42 H 8.609917 9.730024 9.774235 8.704868 7.438309 43 H 8.498976 9.723580 10.003614 9.119351 7.804324 31 32 33 34 35 31 C 0.000000 32 H 15.022056 0.000000 33 H 13.465077 4.165620 0.000000 34 H 10.046622 5.512320 6.079438 0.000000 35 H 9.808657 7.970367 7.032323 4.190594 0.000000 36 H 8.636674 6.876035 4.876314 3.972009 5.134112 37 H 6.623876 9.745224 9.775794 5.018202 7.497435 38 H 4.583469 11.782913 11.262609 6.929036 8.530650 39 H 2.674934 14.052407 13.153503 9.056140 9.862391 40 H 2.676019 13.196853 11.227991 8.489804 7.721824 41 H 4.597153 10.724814 8.921460 6.142277 5.904453 42 H 11.081866 5.194617 2.573165 4.781402 6.252558 43 H 11.366380 4.810912 3.530142 4.758663 7.315558 36 37 38 39 40 36 H 0.000000 37 H 5.551284 0.000000 38 H 6.588948 2.281075 0.000000 39 H 8.308912 4.708385 2.454778 0.000000 40 H 6.577772 6.321357 4.955820 4.301701 0.000000 41 H 4.180404 4.774908 4.295211 4.955047 2.476678 42 H 2.493516 7.494851 8.824135 10.685849 8.982457 43 H 3.218096 6.969070 8.504720 10.575881 9.575003 41 42 43 41 H 0.000000 42 H 6.643253 0.000000 43 H 7.204057 1.776959 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3249926 0.0642613 0.0618947 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.0090737564 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2862.9749526655 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ 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-94797.chk" B after Tr= -0.000013 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= 36561243. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 578. Iteration 1 A*A^-1 deviation from orthogonality is 2.14D-15 for 3213 3170. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 578. Iteration 1 A^-1*A deviation from orthogonality is 2.38D-15 for 2452 2231. Error on total polarization charges = 0.00838 SCF Done: E(RwB97XD) = -1754.31092692 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 0.000001693 -0.000000342 0.000000143 2 9 -0.000000070 -0.000002406 -0.000000103 3 9 -0.000001455 0.000001012 -0.000000032 4 8 0.000001417 0.000000463 0.000000152 5 1 0.000001627 0.000000658 0.000000169 6 7 0.000000298 0.000001742 0.000000287 7 7 0.000001128 0.000001203 0.000000169 8 7 0.000000555 0.000001751 0.000000209 9 7 -0.000000130 0.000000044 -0.000000019 10 7 -0.000001637 -0.000001433 -0.000000344 11 6 0.000001212 0.000001564 0.000000067 12 6 0.000000055 0.000002056 -0.000000115 13 6 0.000000431 0.000001809 0.000000198 14 6 0.000000563 0.000000858 0.000000101 15 6 -0.000000106 0.000000170 0.000000007 16 6 0.000000058 -0.000000908 -0.000000098 17 6 -0.000000682 -0.000001544 -0.000000187 18 6 -0.000001372 -0.000001357 -0.000000180 19 6 -0.000001652 -0.000000679 -0.000000110 20 6 -0.000001195 0.000000479 -0.000000212 21 6 0.000000039 0.000000638 0.000000096 22 6 0.000000476 0.000000112 0.000000038 23 6 0.000001425 -0.000000650 0.000000110 24 6 0.000000491 -0.000000461 0.000000020 25 6 0.000000073 -0.000000639 -0.000000045 26 6 0.000000657 -0.000000956 -0.000000048 27 6 0.000000164 -0.000001398 -0.000000100 28 6 -0.000000796 -0.000001120 -0.000000278 29 6 -0.000001313 -0.000000597 -0.000000365 30 6 -0.000000935 -0.000000580 -0.000000150 31 6 -0.000001368 -0.000001057 0.000000298 32 1 0.000001592 0.000001090 0.000000229 33 1 -0.000000651 0.000002396 0.000000106 34 1 0.000000837 -0.000001122 0.000000020 35 1 -0.000001960 -0.000001940 -0.000000242 36 1 -0.000000497 0.000001093 0.000000024 37 1 0.000001944 -0.000001041 0.000000086 38 1 0.000001389 -0.000001064 0.000000072 39 1 0.000000589 -0.000001417 0.000000012 40 1 -0.000002165 -0.000000565 -0.000000192 41 1 -0.000001363 -0.000000270 -0.000000109 42 1 -0.000000282 0.000002130 0.000000105 43 1 0.000000914 0.000002278 0.000000211 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002406 RMS 0.000000970 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 0.000000105 Search for a local minimum. Step number 87 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 87 DE= -2.55D-11 DEPred=-4.27D-11 R= 5.97D-01 Trust test= 5.97D-01 RLast= 8.04D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 -1 ITU= 0 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 ITU= -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 -1 -1 0 -1 -1 0 ITU= -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 ITU= 1 1 1 1 -1 1 0 Eigenvalues --- 0.00189 0.00259 0.00453 0.00981 0.01160 Eigenvalues --- 0.01221 0.01542 0.01583 0.01676 0.01816 Eigenvalues --- 0.01862 0.01944 0.01973 0.02054 0.02102 Eigenvalues --- 0.02106 0.02142 0.02157 0.02164 0.02198 Eigenvalues --- 0.02212 0.02225 0.02248 0.02266 0.02382 Eigenvalues --- 0.02464 0.02525 0.02564 0.02594 0.02855 Eigenvalues --- 0.03147 0.03474 0.05015 0.05443 0.05488 Eigenvalues --- 0.05765 0.05963 0.06492 0.06806 0.07303 Eigenvalues --- 0.07863 0.08241 0.09239 0.10138 0.12127 Eigenvalues --- 0.13169 0.15008 0.15853 0.15888 0.15958 Eigenvalues --- 0.15986 0.16001 0.16010 0.16017 0.16122 Eigenvalues --- 0.16572 0.17691 0.19165 0.20538 0.20811 Eigenvalues --- 0.22024 0.22506 0.22829 0.22950 0.23839 Eigenvalues --- 0.24020 0.24263 0.24616 0.24701 0.25018 Eigenvalues --- 0.25066 0.25453 0.25811 0.26011 0.28149 Eigenvalues --- 0.29245 0.29906 0.30389 0.30972 0.32370 Eigenvalues --- 0.33285 0.34027 0.34357 0.34793 0.34993 Eigenvalues --- 0.35145 0.35187 0.35278 0.35388 0.35414 Eigenvalues --- 0.35442 0.35453 0.35629 0.35708 0.35789 Eigenvalues --- 0.35998 0.36179 0.36794 0.40380 0.41940 Eigenvalues --- 0.42273 0.42556 0.44121 0.45837 0.46619 Eigenvalues --- 0.46649 0.47813 0.48194 0.49028 0.50372 Eigenvalues --- 0.50927 0.51273 0.51809 0.52435 0.53487 Eigenvalues --- 0.54867 0.56441 0.56896 0.58184 0.61196 Eigenvalues --- 0.64576 0.68286 1.28391 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 87 86 85 84 83 82 81 80 79 78 RFO step: Lambda=-2.51023073D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.42500 0.57500 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 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 3.29304 0.00000 0.00000 0.00000 0.00000 3.29304 R2 3.24018 -0.00000 0.00000 0.00000 0.00000 3.24018 R3 2.53678 -0.00000 0.00000 -0.00000 -0.00000 2.53678 R4 2.55221 -0.00000 -0.00000 -0.00000 -0.00000 2.55221 R5 1.84800 -0.00000 0.00000 -0.00000 0.00000 1.84800 R6 2.60080 0.00000 -0.00000 0.00000 0.00000 2.60080 R7 2.55997 -0.00000 -0.00000 -0.00000 -0.00000 2.55997 R8 2.49910 -0.00000 0.00000 -0.00000 -0.00000 2.49910 R9 2.55995 0.00000 -0.00000 0.00000 -0.00000 2.55995 R10 2.49648 0.00000 0.00000 0.00000 0.00000 2.49648 R11 2.53354 0.00000 -0.00000 0.00000 0.00000 2.53354 R12 2.74557 0.00000 0.00000 0.00000 0.00000 2.74557 R13 2.45942 0.00000 -0.00000 0.00000 -0.00000 2.45942 R14 2.60205 0.00000 -0.00000 0.00000 0.00000 2.60205 R15 2.19169 -0.00000 -0.00000 0.00000 -0.00000 2.19169 R16 2.04129 -0.00000 0.00000 -0.00000 -0.00000 2.04129 R17 2.04008 -0.00000 0.00000 -0.00000 0.00000 2.04008 R18 2.86815 0.00000 -0.00000 0.00000 0.00000 2.86815 R19 2.05300 0.00000 0.00000 0.00000 0.00000 2.05300 R20 2.06547 0.00000 0.00000 -0.00000 0.00000 2.06547 R21 2.96816 0.00000 0.00000 -0.00000 -0.00000 2.96815 R22 2.77703 0.00000 0.00000 0.00000 0.00000 2.77704 R23 2.79643 0.00000 0.00000 0.00000 0.00000 2.79643 R24 2.77796 0.00000 0.00000 0.00000 0.00000 2.77796 R25 2.99340 -0.00000 -0.00000 0.00000 -0.00000 2.99340 R26 2.54433 0.00000 -0.00000 -0.00000 -0.00000 2.54433 R27 2.04475 0.00000 0.00000 0.00000 0.00000 2.04475 R28 2.73856 0.00000 -0.00000 0.00000 0.00000 2.73856 R29 2.55135 -0.00000 -0.00000 -0.00000 -0.00000 2.55135 R30 2.05689 0.00000 0.00000 -0.00000 -0.00000 2.05689 R31 2.52421 -0.00000 -0.00000 -0.00000 -0.00000 2.52421 R32 2.79142 0.00000 0.00000 -0.00000 0.00000 2.79142 R33 2.05062 0.00000 0.00000 -0.00000 0.00000 2.05062 R34 2.58393 -0.00000 -0.00000 -0.00000 -0.00000 2.58393 R35 2.04105 -0.00000 0.00000 -0.00000 0.00000 2.04105 R36 2.78904 -0.00000 -0.00000 -0.00000 -0.00000 2.78904 R37 2.64643 -0.00000 -0.00000 0.00000 -0.00000 2.64643 R38 2.64541 -0.00000 -0.00000 0.00000 -0.00000 2.64541 R39 2.61821 0.00000 0.00000 -0.00000 0.00000 2.61821 R40 2.04914 -0.00000 0.00000 -0.00000 0.00000 2.04914 R41 2.64493 0.00000 -0.00000 0.00000 0.00000 2.64493 R42 2.04840 0.00000 0.00000 -0.00000 0.00000 2.04840 R43 2.64376 0.00000 -0.00000 0.00000 0.00000 2.64376 R44 2.71260 0.00000 0.00000 0.00000 0.00000 2.71260 R45 2.61927 0.00000 0.00000 -0.00000 0.00000 2.61927 R46 2.04860 0.00000 0.00000 0.00000 0.00000 2.04860 R47 2.04722 -0.00000 0.00000 -0.00000 -0.00000 2.04722 A1 1.55382 0.00000 -0.00000 0.00000 -0.00000 1.55382 A2 1.86579 -0.00000 -0.00000 -0.00000 -0.00000 1.86579 A3 1.79398 0.00000 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0.00000 0.00090 D110 3.14146 -0.00000 0.00000 -0.00000 -0.00000 3.14146 D111 -3.13897 0.00000 0.00000 -0.00000 0.00000 -3.13897 D112 0.00159 -0.00000 0.00000 0.00000 0.00000 0.00159 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000079 0.000006 NO RMS Displacement 0.000017 0.000004 NO Predicted change in Energy=-3.719938D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.698689 5.255589 7.297049 2 9 0 -1.098350 8.020917 3.889321 3 9 0 3.916413 9.708263 4.006330 4 8 0 3.114781 5.639107 4.848432 5 1 0 3.293402 5.419491 3.912385 6 7 0 5.245551 7.458529 0.932332 7 7 0 4.379128 6.034012 2.446588 8 7 0 4.970311 7.082074 3.068837 9 7 0 2.057564 7.509874 8.469820 10 7 0 -0.507791 9.397719 15.390435 11 6 0 4.568089 6.309418 1.168425 12 6 0 5.475834 7.918176 2.150779 13 6 0 4.955350 7.170341 4.518970 14 6 0 3.553397 6.928319 5.047689 15 6 0 2.441497 8.032681 4.942349 16 6 0 1.081363 7.560709 4.600135 17 6 0 0.136009 8.437713 4.212886 18 6 0 0.376404 9.857428 4.376442 19 6 0 1.664987 10.258646 4.339139 20 6 0 2.680482 9.398547 4.454200 21 6 0 3.101110 7.551013 6.299586 22 6 0 2.320494 6.882245 7.360421 23 6 0 1.044263 5.475792 8.866506 24 6 0 1.333897 6.725474 9.339877 25 6 0 0.939469 7.282814 10.648339 26 6 0 0.403422 6.470788 11.655547 27 6 0 0.027348 7.009766 12.875251 28 6 0 0.189708 8.380498 13.107014 29 6 0 0.730803 9.201259 12.111619 30 6 0 1.101335 8.651358 10.894463 31 6 0 -0.196037 8.943301 14.369930 32 1 0 4.204354 5.657454 0.387734 33 1 0 5.989687 8.831447 2.410293 34 1 0 0.851254 6.506430 4.679781 35 1 0 -0.454197 10.488493 4.687245 36 1 0 3.741259 8.326360 6.707729 37 1 0 0.481689 4.685448 9.341303 38 1 0 0.286226 5.404470 11.497251 39 1 0 -0.385492 6.374021 13.650087 40 1 0 0.857148 10.262476 12.293476 41 1 0 1.520909 9.280583 10.118795 42 1 0 5.341401 8.145019 4.803976 43 1 0 5.601837 6.391933 4.932235 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.204141 0.000000 3 F 5.964347 5.292323 0.000000 4 O 2.854493 4.933902 4.231995 0.000000 5 H 3.745120 5.104453 4.334806 0.977917 0.000000 6 N 7.612016 7.021762 4.034523 4.815217 4.104787 7 N 5.596219 6.002670 4.018336 2.742878 1.924837 8 N 5.649543 6.195423 2.981017 2.948237 2.507545 9 N 2.566316 5.585869 5.311401 4.210929 5.164031 10 N 9.355677 11.598274 12.217522 11.763673 12.728747 11 C 6.848653 6.514679 4.475549 4.012963 3.153746 12 C 6.916667 6.800954 3.013184 4.248065 3.756287 13 C 4.689332 6.145504 2.789846 2.416798 2.489074 14 C 3.361188 4.916740 2.990702 1.376282 1.906063 15 C 3.715995 3.693172 2.420554 2.488238 2.935189 16 C 3.601114 2.338417 3.605843 2.808736 3.154510 17 C 4.698930 1.342406 3.993547 4.136326 4.378253 18 C 5.608503 2.405194 3.562429 5.051308 5.330996 19 C 5.812138 3.584104 2.341495 4.868411 5.123601 20 C 5.119551 4.061591 1.350569 3.804921 4.062281 21 C 2.868917 4.864735 3.252302 2.400295 3.206103 22 C 1.742603 5.003359 4.667254 2.913137 3.869774 23 C 1.714631 5.986720 7.055804 4.523122 5.441058 24 C 2.542986 6.107582 6.634241 4.952254 5.916327 25 C 3.989636 7.098015 7.672110 6.408796 7.374690 26 C 4.706477 8.060551 9.018473 7.374278 8.331493 27 C 6.081682 9.112440 10.053083 8.708661 9.671042 28 C 6.767404 9.314196 9.923393 9.180166 10.146018 29 C 6.299619 8.505597 8.723581 8.433632 9.385954 30 C 4.982917 7.369402 7.515856 7.048554 7.999972 31 C 8.198466 10.559741 11.175939 10.608399 11.573836 32 H 7.360604 6.779804 5.439320 4.591877 3.648235 33 H 7.421577 7.285928 2.759458 4.939700 4.600835 34 H 3.022059 2.592191 4.483355 2.429866 2.781083 35 H 6.231314 2.672180 4.491618 6.023298 6.351353 36 H 3.734839 5.608791 3.039390 3.327279 4.057637 37 H 2.446451 6.583766 8.092461 5.294197 6.157735 38 H 4.433837 8.163544 9.370954 7.229286 8.159260 39 H 6.779070 9.924363 11.073644 9.500586 10.453144 40 H 7.123299 8.915065 8.851161 9.049924 9.981610 41 H 4.918783 6.874127 6.579025 6.601325 7.521256 42 H 5.275752 6.505566 2.260655 3.352522 3.523881 43 H 4.702998 6.973791 3.833536 2.599849 2.704554 6 7 8 9 10 6 N 0.000000 7 N 2.252311 0.000000 8 N 2.186807 1.354668 0.000000 9 N 8.184108 6.621719 6.151238 0.000000 10 N 15.681139 14.238669 13.681871 7.618393 0.000000 11 C 1.354677 1.321081 2.090537 7.813719 15.413232 12 C 1.322467 2.200077 1.340690 7.195941 14.604153 13 C 3.609881 2.432702 1.452894 4.911381 12.369150 14 C 4.481146 2.871819 2.438676 3.779776 11.382600 15 C 4.926723 3.738705 3.287644 3.586613 10.941852 16 C 5.550106 4.224195 4.206885 3.991243 11.060316 17 C 6.150468 5.186680 5.149473 4.761801 11.237157 18 C 6.428468 5.862137 5.524165 5.009297 11.058986 19 C 5.680443 5.366176 4.757041 4.977187 11.295720 20 C 4.769361 4.270363 3.539575 4.481107 11.391502 21 C 5.780536 4.333615 3.761856 2.408443 9.953794 22 C 7.085787 5.394741 5.047688 1.301468 8.877383 23 C 9.194193 7.255914 7.183799 2.306865 7.768657 24 C 9.301893 7.567628 7.257866 1.376944 6.866000 25 C 10.628923 8.981062 8.587015 2.459194 5.390256 26 C 11.807166 10.040017 9.744831 3.736942 4.831834 27 C 13.040872 11.342271 10.981980 4.876444 3.509251 28 C 13.214932 11.691959 11.193974 5.074488 2.595237 29 C 12.181810 10.805302 10.209617 4.228921 3.510463 30 C 10.855479 9.431915 8.869727 2.845392 4.833229 31 C 14.573417 13.098175 12.564634 6.476475 1.159791 32 H 2.150476 2.100290 3.131220 8.565062 16.164001 33 H 2.150119 3.228136 2.129111 7.343434 14.526595 34 H 5.853180 4.201932 4.460172 4.102009 11.176970 35 H 7.467742 6.944348 6.606679 5.430376 10.758761 36 H 6.030856 4.880477 4.037369 2.570301 9.725822 37 H 10.054608 8.034037 8.076842 3.349663 7.731531 38 H 11.850383 9.953023 9.787399 4.090929 5.633239 39 H 13.950845 12.179310 11.880607 5.838993 3.490920 40 H 12.497832 11.280313 10.589006 4.861910 3.493138 41 H 10.078886 8.807520 8.150689 2.478412 5.649737 42 H 3.933202 3.307506 2.068397 4.962400 12.159581 43 H 4.154971 2.793128 2.085036 5.130904 12.479433 11 12 13 14 15 11 C 0.000000 12 C 2.092157 0.000000 13 C 3.480992 2.537418 0.000000 14 C 4.057256 3.614923 1.517758 0.000000 15 C 4.662031 4.124703 2.691159 1.570679 0.000000 16 C 5.049715 5.043659 3.894451 2.590593 1.479808 17 C 5.782881 5.747689 4.992591 3.828015 2.451824 18 C 6.360029 5.892237 5.311073 4.373046 2.813283 19 C 5.837622 4.978883 4.516243 3.893483 2.433464 20 C 4.888977 3.912958 3.184984 2.686305 1.470031 21 C 5.479270 4.794447 2.598790 1.469544 1.584041 22 C 6.612157 6.178162 3.885783 2.621240 2.680526 23 C 8.507216 8.408629 6.088445 4.794680 4.887633 24 C 8.798053 8.382202 6.045988 4.836342 4.719516 25 C 10.197212 9.653539 7.328650 6.190764 5.947832 26 C 11.284955 10.870368 8.493536 7.334539 7.187509 27 C 12.576112 12.063395 9.702496 8.585475 8.354963 28 C 12.883691 12.173576 9.895975 8.853019 8.476632 29 C 11.951610 11.107653 8.922989 7.939295 7.462606 30 C 10.587676 9.804377 7.595641 6.570102 6.132411 31 C 14.279845 13.510317 11.257069 10.248053 9.831842 32 H 1.080203 3.136216 4.463174 4.873809 5.430827 33 H 3.150208 1.079563 2.876743 4.063652 4.431590 34 H 5.116962 5.456704 4.160557 2.759515 2.219742 35 H 7.420924 6.943014 6.348357 5.372668 3.805408 36 H 5.952780 4.892970 2.757002 2.178427 2.211831 37 H 9.280726 9.332505 7.031588 5.735937 5.864777 38 H 11.217750 10.982135 8.579943 7.388733 7.383728 39 H 13.428850 12.998986 10.608299 9.477518 9.304178 40 H 12.375965 11.388692 9.316626 8.419489 7.843547 41 H 9.910714 8.999270 6.899749 5.948132 5.403734 42 H 4.145440 2.666268 1.086398 2.176399 2.905376 43 H 3.904063 3.175183 1.093001 2.120648 3.560886 16 17 18 19 20 16 C 0.000000 17 C 1.346399 0.000000 18 C 2.412866 1.449183 0.000000 19 C 2.772652 2.381074 1.350117 0.000000 20 C 2.440518 2.730527 2.350616 1.335754 0.000000 21 C 2.639622 3.732609 4.054880 3.638279 2.644950 22 C 3.100797 4.135024 4.640618 4.577982 3.861022 23 C 4.748703 5.590534 6.309156 6.614986 6.126472 24 C 4.819394 5.536491 5.946564 6.131909 5.729612 25 C 6.056247 6.587442 6.803115 7.013412 6.773094 26 C 7.171218 7.702824 8.028414 8.334821 8.100381 27 C 8.360146 8.779944 8.969993 9.279132 9.146557 28 C 8.592677 8.894474 8.856583 9.087327 9.061543 29 C 7.696538 7.957811 7.771044 7.899507 7.904191 30 C 6.388152 6.754330 6.668188 6.772987 6.673004 31 C 9.949484 10.175039 10.051524 10.286414 10.334569 32 H 5.578510 6.238033 6.942822 6.575177 5.731850 33 H 5.522846 6.137582 6.035505 4.945743 3.930648 34 H 1.082034 2.111733 3.398041 3.854520 3.429475 35 H 3.307181 2.186105 1.088457 2.159849 3.326936 36 H 3.478969 4.385712 4.370506 3.695247 2.711683 37 H 5.577222 6.363933 7.170098 7.581713 7.136649 38 H 7.269926 7.892091 8.398982 8.758001 8.443322 39 H 9.244540 9.674272 9.935547 10.295073 10.154422 40 H 8.157042 8.315392 7.941953 7.995255 8.094762 41 H 5.797135 6.124389 5.883644 5.863598 5.783265 42 H 4.304752 5.247014 5.269376 4.266089 2.962122 43 H 4.680920 5.880302 6.294737 5.549956 4.219308 21 22 23 24 25 21 C 0.000000 22 C 1.477153 0.000000 23 C 3.889247 2.423874 0.000000 24 C 3.612191 2.217250 1.367359 0.000000 25 C 4.863771 3.588605 2.539928 1.475897 0.000000 26 C 6.093498 4.721501 3.029759 2.508580 1.400429 27 C 7.278759 5.973955 4.411035 3.779783 2.421912 28 C 7.450193 6.309385 5.210516 4.270783 2.795019 29 C 6.490099 5.520763 4.950567 3.765075 2.421810 30 C 5.130570 4.135888 3.768300 2.485931 1.399889 31 C 8.828369 7.727490 6.621906 5.706215 4.230465 32 H 6.304975 7.325804 9.050345 9.461557 10.889503 33 H 5.010987 6.462672 8.797746 8.609916 9.786131 34 H 2.962562 3.079891 4.316032 4.690141 6.019488 35 H 4.885553 5.277291 6.696175 6.245365 6.910377 36 H 1.085143 2.128391 4.478822 3.909787 4.946455 37 H 4.932025 3.482960 1.080076 2.210874 2.943504 38 H 6.288636 4.841015 2.738709 2.738052 2.162303 39 H 8.220192 6.865898 5.072835 4.653786 3.404691 40 H 6.950836 6.156491 5.889947 4.632648 3.404650 41 H 4.480491 3.741656 4.033838 2.677736 2.146991 42 H 2.758369 4.154021 6.488013 6.216880 7.367291 43 H 3.076809 4.111411 6.090098 6.144418 7.430019 26 27 28 29 30 26 C 0.000000 27 C 1.385499 0.000000 28 C 2.408199 1.399635 0.000000 29 C 2.787589 2.425000 1.399016 0.000000 30 C 2.412719 2.787793 2.408279 1.386057 0.000000 31 C 3.720289 2.454083 1.435446 2.454699 3.721193 32 H 11.919404 13.236850 13.612950 12.730812 11.357092 33 H 11.056843 12.181271 12.176327 11.041211 9.793343 34 H 6.990217 8.252145 8.658408 7.906252 6.579174 35 H 8.089171 8.909370 8.703491 7.627747 6.657650 36 H 6.250217 7.318804 7.318968 6.247425 4.960199 37 H 2.923917 4.254136 5.283864 5.303702 4.304034 38 H 1.084356 2.131403 3.384877 3.871783 3.401476 39 H 2.147077 1.083965 2.156788 3.406799 3.871741 40 H 3.871656 3.406927 2.156191 1.084074 2.147689 41 H 3.391951 3.871096 3.392890 2.145206 1.083341 42 H 8.609919 9.730028 9.774243 8.704878 7.438318 43 H 8.498980 9.723587 10.003626 9.119366 7.804337 31 32 33 34 35 31 C 0.000000 32 H 15.022052 0.000000 33 H 13.465089 4.165620 0.000000 34 H 10.046599 5.512323 6.079455 0.000000 35 H 9.808601 7.970371 7.032350 4.190594 0.000000 36 H 8.636680 6.876034 4.876320 3.972008 5.134104 37 H 6.623875 9.745226 9.775799 5.018201 7.497430 38 H 4.583469 11.782915 11.262613 6.929031 8.530633 39 H 2.674934 14.052407 13.153510 9.056128 9.862359 40 H 2.676020 13.196845 11.228006 8.489775 7.721753 41 H 4.597153 10.724807 8.921474 6.142250 5.904390 42 H 11.081875 5.194617 2.573165 4.781403 6.252555 43 H 11.366394 4.810915 3.530134 4.758664 7.315556 36 37 38 39 40 36 H 0.000000 37 H 5.551283 0.000000 38 H 6.588947 2.281077 0.000000 39 H 8.308913 4.708386 2.454778 0.000000 40 H 6.577782 6.321355 4.955820 4.301701 0.000000 41 H 4.180415 4.774907 4.295211 4.955047 2.476678 42 H 2.493514 7.494849 8.824133 10.685851 8.982470 43 H 3.218095 6.969066 8.504719 10.575886 9.575022 41 42 43 41 H 0.000000 42 H 6.643265 0.000000 43 H 7.204073 1.776959 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3249932 0.0642614 0.0618947 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.0094507537 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2862.9753296526 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ 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-94797.chk" B after Tr= 0.000009 -0.000004 0.000003 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36561243. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1098. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 2116 371. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1098. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2236 212. Error on total polarization charges = 0.00838 SCF Done: E(RwB97XD) = -1754.31092692 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 0.000001593 -0.000000265 0.000000082 2 9 -0.000000247 -0.000002469 -0.000000205 3 9 -0.000001297 0.000001107 -0.000000042 4 8 0.000001441 0.000000564 0.000000165 5 1 0.000001643 0.000000624 0.000000154 6 7 0.000000320 0.000001830 0.000000116 7 7 0.000001331 0.000001278 0.000000179 8 7 0.000000539 0.000001742 0.000000174 9 7 0.000000066 -0.000000021 0.000000014 10 7 -0.000001599 -0.000001408 -0.000000185 11 6 0.000001165 0.000001359 0.000000163 12 6 -0.000000101 0.000002086 0.000000118 13 6 0.000000367 0.000001797 0.000000142 14 6 0.000000621 0.000000960 0.000000140 15 6 -0.000000408 -0.000000009 -0.000000082 16 6 0.000000171 -0.000000862 -0.000000030 17 6 -0.000000316 -0.000001511 -0.000000060 18 6 -0.000001572 -0.000001485 -0.000000218 19 6 -0.000001783 -0.000000286 -0.000000199 20 6 -0.000001135 0.000000028 0.000000028 21 6 0.000000030 0.000000605 0.000000014 22 6 0.000000484 0.000000132 0.000000044 23 6 0.000001340 -0.000000707 0.000000056 24 6 0.000000526 -0.000000400 -0.000000008 25 6 0.000000029 -0.000000662 -0.000000021 26 6 0.000000542 -0.000000975 -0.000000007 27 6 0.000000131 -0.000001157 -0.000000060 28 6 -0.000000794 -0.000001030 -0.000000129 29 6 -0.000001321 -0.000000729 -0.000000118 30 6 -0.000000900 -0.000000501 -0.000000081 31 6 -0.000001265 -0.000001258 -0.000000236 32 1 0.000001643 0.000001060 0.000000200 33 1 -0.000000686 0.000002435 0.000000101 34 1 0.000000862 -0.000000979 0.000000001 35 1 -0.000001913 -0.000001952 -0.000000301 36 1 -0.000000524 0.000001087 0.000000012 37 1 0.000001914 -0.000001044 0.000000090 38 1 0.000001311 -0.000001054 0.000000029 39 1 0.000000549 -0.000001407 -0.000000052 40 1 -0.000002066 -0.000000635 -0.000000192 41 1 -0.000001300 -0.000000278 -0.000000113 42 1 -0.000000301 0.000002088 0.000000104 43 1 0.000000908 0.000002300 0.000000212 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002469 RMS 0.000000963 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000183 RMS 0.000000055 Search for a local minimum. Step number 88 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 88 DE= -5.46D-12 DEPred=-3.72D-11 R= 1.47D-01 Trust test= 1.47D-01 RLast= 5.23D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 ITU= -1 0 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 ITU= 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 -1 -1 0 -1 -1 ITU= 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 ITU= 1 1 1 1 1 -1 1 0 Eigenvalues --- 0.00180 0.00205 0.00340 0.00969 0.01157 Eigenvalues --- 0.01241 0.01544 0.01594 0.01662 0.01815 Eigenvalues --- 0.01862 0.01959 0.01978 0.02045 0.02102 Eigenvalues --- 0.02119 0.02148 0.02158 0.02164 0.02197 Eigenvalues --- 0.02212 0.02225 0.02252 0.02260 0.02390 Eigenvalues --- 0.02467 0.02523 0.02543 0.02595 0.02758 Eigenvalues --- 0.03216 0.03467 0.05015 0.05359 0.05606 Eigenvalues --- 0.05837 0.06092 0.06546 0.07129 0.07338 Eigenvalues --- 0.07917 0.08251 0.09231 0.10222 0.12157 Eigenvalues --- 0.13053 0.15087 0.15841 0.15874 0.15960 Eigenvalues --- 0.15985 0.16001 0.16009 0.16023 0.16122 Eigenvalues --- 0.16615 0.17802 0.19173 0.20410 0.20825 Eigenvalues --- 0.22011 0.22607 0.22816 0.22974 0.23829 Eigenvalues --- 0.24019 0.24274 0.24642 0.24726 0.25007 Eigenvalues --- 0.25069 0.25498 0.25541 0.26009 0.28174 Eigenvalues --- 0.29237 0.30043 0.30531 0.30993 0.32403 Eigenvalues --- 0.33210 0.33965 0.34373 0.34834 0.34992 Eigenvalues --- 0.35144 0.35183 0.35279 0.35376 0.35413 Eigenvalues --- 0.35433 0.35449 0.35624 0.35693 0.35786 Eigenvalues --- 0.35998 0.36188 0.36718 0.40504 0.42009 Eigenvalues --- 0.42266 0.42562 0.44035 0.45828 0.46625 Eigenvalues --- 0.46629 0.47856 0.48213 0.49150 0.50395 Eigenvalues --- 0.50874 0.51326 0.51906 0.52446 0.53536 Eigenvalues --- 0.54834 0.56474 0.56855 0.58207 0.61254 Eigenvalues --- 0.64605 0.68295 1.28365 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 88 87 86 85 84 83 82 81 80 79 RFO step: Lambda=-7.93581505D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.63390 0.36610 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000675 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29304 -0.00000 -0.00000 -0.00000 -0.00000 3.29304 R2 3.24018 0.00000 -0.00000 -0.00000 -0.00000 3.24018 R3 2.53678 0.00000 0.00000 0.00000 0.00000 2.53678 R4 2.55221 0.00000 0.00000 0.00000 0.00000 2.55221 R5 1.84800 0.00000 -0.00000 0.00000 0.00000 1.84800 R6 2.60080 -0.00000 -0.00000 -0.00000 -0.00000 2.60080 R7 2.55997 -0.00000 0.00000 -0.00000 -0.00000 2.55997 R8 2.49910 0.00000 0.00000 -0.00000 -0.00000 2.49910 R9 2.55995 -0.00000 0.00000 0.00000 0.00000 2.55995 R10 2.49648 0.00000 -0.00000 0.00000 0.00000 2.49648 R11 2.53354 0.00000 -0.00000 0.00000 0.00000 2.53354 R12 2.74557 -0.00000 -0.00000 -0.00000 -0.00000 2.74557 R13 2.45942 -0.00000 0.00000 -0.00000 -0.00000 2.45942 R14 2.60205 -0.00000 -0.00000 -0.00000 -0.00000 2.60205 R15 2.19169 0.00000 0.00000 -0.00000 -0.00000 2.19169 R16 2.04129 -0.00000 0.00000 -0.00000 -0.00000 2.04129 R17 2.04008 0.00000 -0.00000 -0.00000 -0.00000 2.04008 R18 2.86815 -0.00000 -0.00000 0.00000 0.00000 2.86815 R19 2.05300 -0.00000 -0.00000 -0.00000 -0.00000 2.05300 R20 2.06547 -0.00000 -0.00000 0.00000 -0.00000 2.06547 R21 2.96815 -0.00000 0.00000 0.00000 0.00000 2.96816 R22 2.77704 -0.00000 -0.00000 -0.00000 -0.00000 2.77703 R23 2.79643 -0.00000 -0.00000 -0.00000 -0.00000 2.79643 R24 2.77796 -0.00000 -0.00000 -0.00000 -0.00000 2.77796 R25 2.99340 0.00000 0.00000 0.00000 0.00000 2.99340 R26 2.54433 -0.00000 0.00000 0.00000 0.00000 2.54433 R27 2.04475 -0.00000 -0.00000 -0.00000 -0.00000 2.04475 R28 2.73856 -0.00000 -0.00000 -0.00000 -0.00000 2.73856 R29 2.55135 0.00000 0.00000 0.00000 0.00000 2.55135 R30 2.05689 -0.00000 0.00000 0.00000 0.00000 2.05689 R31 2.52421 0.00000 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0.02182 -0.00000 -0.00000 0.00000 -0.00000 0.02182 D91 0.00885 -0.00000 -0.00000 0.00000 -0.00000 0.00885 D92 -3.12023 -0.00000 -0.00000 0.00000 0.00000 -3.12023 D93 3.13425 0.00000 0.00000 0.00000 0.00000 3.13425 D94 -0.00632 0.00000 0.00000 0.00000 0.00000 -0.00632 D95 -0.00689 0.00000 0.00000 -0.00000 0.00000 -0.00689 D96 3.13573 -0.00000 0.00000 -0.00000 -0.00000 3.13573 D97 -0.00478 -0.00000 0.00000 -0.00000 0.00000 -0.00478 D98 -3.14010 -0.00000 0.00000 0.00000 0.00000 -3.14010 D99 3.12451 -0.00000 0.00000 -0.00000 -0.00000 3.12450 D100 -0.01082 -0.00000 0.00000 -0.00000 -0.00000 -0.01082 D101 -0.00135 0.00000 0.00000 -0.00000 0.00000 -0.00135 D102 -3.13954 0.00000 0.00000 0.00000 0.00000 -3.13954 D103 3.13399 0.00000 0.00000 -0.00000 -0.00000 3.13399 D104 -0.00420 0.00000 0.00000 -0.00000 0.00000 -0.00420 D105 0.00328 0.00000 -0.00000 -0.00000 -0.00000 0.00328 D106 -3.14003 0.00000 -0.00000 -0.00000 -0.00000 -3.14003 D107 3.14146 -0.00000 -0.00000 -0.00000 -0.00000 3.14146 D108 -0.00185 -0.00000 -0.00000 -0.00000 -0.00000 -0.00185 D109 0.00090 -0.00000 -0.00000 0.00000 0.00000 0.00090 D110 3.14146 0.00000 0.00000 0.00000 0.00000 3.14146 D111 -3.13897 -0.00000 -0.00000 0.00000 -0.00000 -3.13897 D112 0.00159 0.00000 -0.00000 0.00000 0.00000 0.00159 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 0.000007 0.000004 NO Predicted change in Energy=-8.498496D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.698683 5.255592 7.297048 2 9 0 -1.098346 8.020914 3.889304 3 9 0 3.916417 9.708266 4.006342 4 8 0 3.114781 5.639109 4.848434 5 1 0 3.293405 5.419490 3.912387 6 7 0 5.245544 7.458531 0.932335 7 7 0 4.379136 6.034007 2.446592 8 7 0 4.970311 7.082074 3.068840 9 7 0 2.057562 7.509874 8.469821 10 7 0 -0.507780 9.397715 15.390442 11 6 0 4.568092 6.309414 1.168429 12 6 0 5.475826 7.918180 2.150781 13 6 0 4.955349 7.170341 4.518973 14 6 0 3.553396 6.928320 5.047690 15 6 0 2.441495 8.032683 4.942348 16 6 0 1.081364 7.560709 4.600130 17 6 0 0.136012 8.437711 4.212874 18 6 0 0.376405 9.857427 4.376426 19 6 0 1.664988 10.258648 4.339131 20 6 0 2.680482 9.398548 4.454200 21 6 0 3.101107 7.551014 6.299587 22 6 0 2.320490 6.882246 7.360421 23 6 0 1.044257 5.475795 8.866505 24 6 0 1.333894 6.725475 9.339878 25 6 0 0.939469 7.282814 10.648340 26 6 0 0.403421 6.470788 11.655548 27 6 0 0.027350 7.009765 12.875254 28 6 0 0.189713 8.380496 13.107018 29 6 0 0.730808 9.201258 12.111623 30 6 0 1.101337 8.651357 10.894466 31 6 0 -0.196029 8.943298 14.369936 32 1 0 4.204361 5.657448 0.387739 33 1 0 5.989672 8.831455 2.410294 34 1 0 0.851254 6.506431 4.679778 35 1 0 -0.454199 10.488492 4.687221 36 1 0 3.741256 8.326362 6.707730 37 1 0 0.481682 4.685451 9.341301 38 1 0 0.286224 5.404470 11.497251 39 1 0 -0.385490 6.374019 13.650089 40 1 0 0.857154 10.262474 12.293482 41 1 0 1.520911 9.280583 10.118798 42 1 0 5.341401 8.145019 4.803979 43 1 0 5.601836 6.391934 4.932238 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.204142 0.000000 3 F 5.964344 5.292325 0.000000 4 O 2.854493 4.933899 4.231995 0.000000 5 H 3.745121 5.104451 4.334810 0.977917 0.000000 6 N 7.612013 7.021744 4.034527 4.815214 4.104784 7 N 5.596220 6.002668 4.018347 2.742879 1.924837 8 N 5.649543 6.195416 2.981022 2.948237 2.507543 9 N 2.566316 5.585880 5.311395 4.210929 5.164031 10 N 9.355677 11.598298 12.217515 11.763673 12.728748 11 C 6.848651 6.514669 4.475559 4.012961 3.153744 12 C 6.916664 6.800937 3.013183 4.248062 3.756284 13 C 4.689333 6.145501 2.789845 2.416797 2.489073 14 C 3.361188 4.916739 2.990701 1.376282 1.906063 15 C 3.715994 3.693172 2.420554 2.488238 2.935191 16 C 3.601113 2.338417 3.605844 2.808734 3.154511 17 C 4.698931 1.342407 3.993549 4.136324 4.378252 18 C 5.608506 2.405194 3.562429 5.051307 5.330995 19 C 5.812140 3.584105 2.341495 4.868411 5.123602 20 C 5.119550 4.061591 1.350569 3.804921 4.062283 21 C 2.868917 4.864737 3.252297 2.400295 3.206103 22 C 1.742603 5.003364 4.667249 2.913137 3.869774 23 C 1.714631 5.986728 7.055799 4.523123 5.441059 24 C 2.542986 6.107594 6.634235 4.952254 5.916328 25 C 3.989636 7.098031 7.672104 6.408796 7.374690 26 C 4.706477 8.060567 9.018467 7.374277 8.331493 27 C 6.081682 9.112459 10.053076 8.708660 9.671043 28 C 6.767404 9.314217 9.923386 9.180165 10.146018 29 C 6.299619 8.505618 8.723574 8.433632 9.385954 30 C 4.982917 7.369420 7.515849 7.048554 7.999972 31 C 8.198467 10.559764 11.175932 10.608399 11.573837 32 H 7.360602 6.779795 5.439332 4.591876 3.648234 33 H 7.421573 7.285907 2.759448 4.939697 4.600831 34 H 3.022057 2.592190 4.483357 2.429865 2.781084 35 H 6.231319 2.672178 4.491618 6.023298 6.351353 36 H 3.734840 5.608794 3.039381 3.327278 4.057637 37 H 2.446451 6.583774 8.092457 5.294198 6.157735 38 H 4.433837 8.163558 9.370949 7.229285 8.159260 39 H 6.779069 9.924381 11.073638 9.500585 10.453144 40 H 7.123299 8.915087 8.851154 9.049924 9.981611 41 H 4.918783 6.874145 6.579018 6.601325 7.521257 42 H 5.275754 6.505564 2.260652 3.352521 3.523880 43 H 4.702999 6.973789 3.833534 2.599849 2.704551 6 7 8 9 10 6 N 0.000000 7 N 2.252311 0.000000 8 N 2.186807 1.354668 0.000000 9 N 8.184105 6.621720 6.151238 0.000000 10 N 15.681136 14.238670 13.681870 7.618393 0.000000 11 C 1.354677 1.321081 2.090537 7.813718 15.413232 12 C 1.322467 2.200077 1.340690 7.195937 14.604149 13 C 3.609881 2.432702 1.452894 4.911381 12.369148 14 C 4.481143 2.871821 2.438676 3.779776 11.382599 15 C 4.926718 3.738710 3.287643 3.586614 10.941855 16 C 5.550096 4.224198 4.206882 3.991248 11.060325 17 C 6.150452 5.186680 5.149468 4.761810 11.237175 18 C 6.428452 5.862138 5.524160 5.009309 11.059008 19 C 5.680431 5.366180 4.757039 4.977195 11.295733 20 C 4.769355 4.270369 3.539575 4.481108 11.391505 21 C 5.780533 4.333617 3.761855 2.408443 9.953794 22 C 7.085784 5.394742 5.047688 1.301468 8.877383 23 C 9.194189 7.255915 7.183799 2.306865 7.768657 24 C 9.301890 7.567629 7.257865 1.376944 6.866000 25 C 10.628919 8.981063 8.587014 2.459194 5.390256 26 C 11.807162 10.040017 9.744830 3.736942 4.831834 27 C 13.040868 11.342272 10.981978 4.876444 3.509251 28 C 13.214929 11.691961 11.193973 5.074488 2.595237 29 C 12.181807 10.805304 10.209616 4.228921 3.510463 30 C 10.855476 9.431917 8.869726 2.845392 4.833229 31 C 14.573413 13.098177 12.564633 6.476475 1.159791 32 H 2.150476 2.100290 3.131220 8.565062 16.164002 33 H 2.150119 3.228136 2.129111 7.343428 14.526588 34 H 5.853171 4.201934 4.460170 4.102012 11.176977 35 H 7.467724 6.944348 6.606675 5.430393 10.758791 36 H 6.030854 4.880479 4.037369 2.570300 9.725821 37 H 10.054604 8.034038 8.076841 3.349663 7.731531 38 H 11.850379 9.953023 9.787397 4.090928 5.633239 39 H 13.950841 12.179311 11.880605 5.838993 3.490920 40 H 12.497829 11.280316 10.589005 4.861910 3.493138 41 H 10.078883 8.807522 8.150688 2.478412 5.649738 42 H 3.933203 3.307506 2.068397 4.962399 12.159579 43 H 4.154973 2.793125 2.085035 5.130903 12.479429 11 12 13 14 15 11 C 0.000000 12 C 2.092157 0.000000 13 C 3.480992 2.537418 0.000000 14 C 4.057255 3.614920 1.517758 0.000000 15 C 4.662031 4.124696 2.691160 1.570680 0.000000 16 C 5.049711 5.043648 3.894450 2.590593 1.479808 17 C 5.782874 5.747674 4.992589 3.828015 2.451823 18 C 6.360022 5.892221 5.311072 4.373047 2.813283 19 C 5.837620 4.978870 4.516244 3.893485 2.433466 20 C 4.888979 3.912950 3.184984 2.686306 1.470031 21 C 5.479269 4.794443 2.598791 1.469543 1.584041 22 C 6.612156 6.178159 3.885783 2.621240 2.680526 23 C 8.507215 8.408626 6.088445 4.794680 4.887633 24 C 8.798052 8.382199 6.045988 4.836342 4.719517 25 C 10.197212 9.653535 7.328649 6.190764 5.947834 26 C 11.284954 10.870364 8.493534 7.334538 7.187511 27 C 12.576111 12.063391 9.702494 8.585475 8.354965 28 C 12.883690 12.173571 9.895973 8.853018 8.476634 29 C 11.951611 11.107648 8.922988 7.939294 7.462608 30 C 10.587676 9.804373 7.595639 6.570102 6.132413 31 C 14.279845 13.510312 11.257067 10.248053 9.831844 32 H 1.080203 3.136216 4.463174 4.873810 5.430829 33 H 3.150208 1.079563 2.876743 4.063647 4.431579 34 H 5.116959 5.456695 4.160556 2.759514 2.219742 35 H 7.420916 6.942998 6.348358 5.372670 3.805409 36 H 5.952780 4.892967 2.757003 2.178427 2.211831 37 H 9.280724 9.332502 7.031588 5.735937 5.864778 38 H 11.217748 10.982131 8.579942 7.388732 7.383729 39 H 13.428849 12.998982 10.608297 9.477517 9.304180 40 H 12.375966 11.388688 9.316624 8.419489 7.843550 41 H 9.910714 8.999266 6.899749 5.948132 5.403736 42 H 4.145440 2.666268 1.086398 2.176399 2.905377 43 H 3.904062 3.175187 1.093001 2.120648 3.560887 16 17 18 19 20 16 C 0.000000 17 C 1.346399 0.000000 18 C 2.412866 1.449183 0.000000 19 C 2.772654 2.381075 1.350117 0.000000 20 C 2.440518 2.730526 2.350615 1.335754 0.000000 21 C 2.639623 3.732612 4.054884 3.638283 2.644949 22 C 3.100799 4.135030 4.640624 4.577987 3.861021 23 C 4.748705 5.590540 6.309163 6.614991 6.126472 24 C 4.819398 5.536501 5.946576 6.131917 5.729613 25 C 6.056254 6.587454 6.803130 7.013421 6.773095 26 C 7.171224 7.702836 8.028428 8.334830 8.100382 27 C 8.360153 8.779958 8.970010 9.279142 9.146558 28 C 8.592685 8.894490 8.856602 9.087339 9.061545 29 C 7.696546 7.957828 7.771063 7.899519 7.904193 30 C 6.388159 6.754345 6.668206 6.772998 6.673006 31 C 9.949492 10.175057 10.051544 10.286427 10.334572 32 H 5.578508 6.238028 6.942816 6.575177 5.731854 33 H 5.522831 6.137562 6.035484 4.945723 3.930634 34 H 1.082034 2.111733 3.398041 3.854521 3.429475 35 H 3.307181 2.186105 1.088457 2.159849 3.326935 36 H 3.478969 4.385714 4.370510 3.695251 2.711682 37 H 5.577225 6.363938 7.170105 7.581717 7.136649 38 H 7.269931 7.892102 8.398994 8.758008 8.443322 39 H 9.244547 9.674286 9.935564 10.295083 10.154424 40 H 8.157050 8.315409 7.941974 7.995268 8.094765 41 H 5.797143 6.124404 5.883662 5.863610 5.783268 42 H 4.304752 5.247014 5.269377 4.266090 2.962123 43 H 4.680919 5.880300 6.294737 5.549958 4.219308 21 22 23 24 25 21 C 0.000000 22 C 1.477153 0.000000 23 C 3.889247 2.423874 0.000000 24 C 3.612191 2.217250 1.367359 0.000000 25 C 4.863771 3.588605 2.539928 1.475897 0.000000 26 C 6.093498 4.721500 3.029759 2.508580 1.400429 27 C 7.278759 5.973955 4.411035 3.779783 2.421912 28 C 7.450193 6.309385 5.210516 4.270783 2.795019 29 C 6.490099 5.520763 4.950567 3.765075 2.421810 30 C 5.130570 4.135888 3.768300 2.485931 1.399889 31 C 8.828369 7.727490 6.621906 5.706215 4.230465 32 H 6.304975 7.325803 9.050344 9.461557 10.889503 33 H 5.010982 6.462667 8.797741 8.609910 9.786125 34 H 2.962561 3.079892 4.316033 4.690143 6.019492 35 H 4.885560 5.277301 6.696187 6.245381 6.910399 36 H 1.085143 2.128391 4.478822 3.909787 4.946454 37 H 4.932025 3.482960 1.080076 2.210874 2.943504 38 H 6.288635 4.841015 2.738709 2.738051 2.162303 39 H 8.220192 6.865897 5.072835 4.653786 3.404691 40 H 6.950836 6.156491 5.889947 4.632648 3.404650 41 H 4.480491 3.741656 4.033838 2.677736 2.146991 42 H 2.758369 4.154021 6.488014 6.216880 7.367290 43 H 3.076810 4.111412 6.090098 6.144417 7.430017 26 27 28 29 30 26 C 0.000000 27 C 1.385499 0.000000 28 C 2.408199 1.399635 0.000000 29 C 2.787589 2.425000 1.399016 0.000000 30 C 2.412719 2.787793 2.408279 1.386057 0.000000 31 C 3.720289 2.454083 1.435446 2.454699 3.721193 32 H 11.919404 13.236850 13.612951 12.730814 11.357093 33 H 11.056838 12.181265 12.176321 11.041204 9.793336 34 H 6.990220 8.252150 8.658413 7.906258 6.579179 35 H 8.089192 8.909394 8.703519 7.627775 6.657676 36 H 6.250216 7.318803 7.318967 6.247424 4.960197 37 H 2.923917 4.254136 5.283864 5.303702 4.304034 38 H 1.084356 2.131403 3.384877 3.871784 3.401476 39 H 2.147077 1.083965 2.156788 3.406799 3.871741 40 H 3.871656 3.406927 2.156191 1.084074 2.147689 41 H 3.391951 3.871096 3.392890 2.145205 1.083341 42 H 8.609918 9.730026 9.774241 8.704876 7.438317 43 H 8.498978 9.723585 10.003623 9.119363 7.804335 31 32 33 34 35 31 C 0.000000 32 H 15.022053 0.000000 33 H 13.465082 4.165620 0.000000 34 H 10.046605 5.512322 6.079444 0.000000 35 H 9.808631 7.970364 7.032328 4.190594 0.000000 36 H 8.636679 6.876035 4.876315 3.972007 5.134112 37 H 6.623875 9.745224 9.775795 5.018201 7.497441 38 H 4.583469 11.782914 11.262608 6.929034 8.530651 39 H 2.674934 14.052407 13.153504 9.056132 9.862383 40 H 2.676020 13.196847 11.227999 8.489781 7.721783 41 H 4.597153 10.724809 8.921467 6.142255 5.904416 42 H 11.081873 5.194617 2.573165 4.781403 6.252557 43 H 11.366391 4.810913 3.530140 4.758663 7.315558 36 37 38 39 40 36 H 0.000000 37 H 5.551283 0.000000 38 H 6.588946 2.281077 0.000000 39 H 8.308912 4.708386 2.454778 0.000000 40 H 6.577781 6.321355 4.955820 4.301701 0.000000 41 H 4.180413 4.774907 4.295211 4.955047 2.476678 42 H 2.493515 7.494849 8.824132 10.685849 8.982468 43 H 3.218096 6.969067 8.504717 10.575883 9.575019 41 42 43 41 H 0.000000 42 H 6.643263 0.000000 43 H 7.204072 1.776959 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3249930 0.0642614 0.0618947 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.0093159551 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2862.9751948572 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ 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-94797.chk" B after Tr= -0.000006 0.000005 -0.000003 Rot= 1.000000 -0.000000 0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36561243. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 226. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 2706 2506. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 226. Iteration 1 A^-1*A deviation from orthogonality is 2.52D-15 for 2706 2506. Error on total polarization charges = 0.00838 SCF Done: E(RwB97XD) = -1754.31092692 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 0.000001604 -0.000000296 0.000000106 2 9 -0.000000156 -0.000002432 -0.000000150 3 9 -0.000001378 0.000001043 -0.000000069 4 8 0.000001443 0.000000491 0.000000156 5 1 0.000001628 0.000000647 0.000000173 6 7 0.000000394 0.000001785 0.000000165 7 7 0.000001178 0.000001316 0.000000192 8 7 0.000000520 0.000001740 0.000000128 9 7 0.000000019 0.000000028 0.000000039 10 7 -0.000001640 -0.000001372 -0.000000147 11 6 0.000001165 0.000001412 0.000000155 12 6 -0.000000007 0.000002059 0.000000082 13 6 0.000000381 0.000001802 0.000000162 14 6 0.000000585 0.000000979 0.000000074 15 6 -0.000000186 -0.000000017 0.000000020 16 6 0.000000085 -0.000000870 -0.000000087 17 6 -0.000000510 -0.000001597 -0.000000150 18 6 -0.000001445 -0.000001282 -0.000000194 19 6 -0.000001791 -0.000000606 -0.000000136 20 6 -0.000001122 0.000000342 -0.000000094 21 6 -0.000000003 0.000000639 0.000000055 22 6 0.000000483 0.000000110 0.000000020 23 6 0.000001372 -0.000000681 0.000000068 24 6 0.000000507 -0.000000469 -0.000000002 25 6 0.000000059 -0.000000653 -0.000000043 26 6 0.000000552 -0.000000983 0.000000025 27 6 0.000000143 -0.000001065 -0.000000031 28 6 -0.000000838 -0.000001002 -0.000000047 29 6 -0.000001374 -0.000000772 -0.000000055 30 6 -0.000000905 -0.000000488 -0.000000079 31 6 -0.000001187 -0.000001360 -0.000000425 32 1 0.000001619 0.000001068 0.000000201 33 1 -0.000000657 0.000002405 0.000000096 34 1 0.000000854 -0.000001055 -0.000000010 35 1 -0.000001926 -0.000001961 -0.000000233 36 1 -0.000000510 0.000001098 0.000000021 37 1 0.000001924 -0.000001033 0.000000079 38 1 0.000001320 -0.000001060 0.000000028 39 1 0.000000560 -0.000001405 -0.000000071 40 1 -0.000002081 -0.000000642 -0.000000210 41 1 -0.000001303 -0.000000277 -0.000000121 42 1 -0.000000293 0.000002111 0.000000103 43 1 0.000000914 0.000002302 0.000000204 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002432 RMS 0.000000962 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 0.000000037 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 89 DE= -6.37D-12 DEPred=-8.50D-12 R= 7.49D-01 Trust test= 7.49D-01 RLast= 3.27D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 -1 0 0 -1 0 ITU= -1 -1 0 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 ITU= -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 -1 -1 0 -1 ITU= -1 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 ITU= 1 1 1 1 1 1 -1 1 0 Eigenvalues --- 0.00186 0.00264 0.00306 0.00964 0.01152 Eigenvalues --- 0.01210 0.01544 0.01588 0.01671 0.01816 Eigenvalues --- 0.01862 0.01963 0.01976 0.02050 0.02102 Eigenvalues --- 0.02115 0.02144 0.02157 0.02164 0.02197 Eigenvalues --- 0.02212 0.02225 0.02252 0.02259 0.02385 Eigenvalues --- 0.02465 0.02526 0.02555 0.02598 0.02811 Eigenvalues --- 0.03169 0.03474 0.05011 0.05367 0.05619 Eigenvalues --- 0.05832 0.06041 0.06544 0.06923 0.07328 Eigenvalues --- 0.07910 0.08245 0.09235 0.10112 0.12094 Eigenvalues --- 0.13131 0.15085 0.15853 0.15906 0.15960 Eigenvalues --- 0.15985 0.16001 0.16009 0.16025 0.16125 Eigenvalues --- 0.16595 0.17741 0.19187 0.20422 0.20817 Eigenvalues --- 0.22028 0.22596 0.22853 0.22953 0.23850 Eigenvalues --- 0.24024 0.24287 0.24632 0.24728 0.25010 Eigenvalues --- 0.25067 0.25493 0.25655 0.26011 0.28162 Eigenvalues --- 0.29327 0.30089 0.30460 0.31042 0.32422 Eigenvalues --- 0.33268 0.34109 0.34378 0.34818 0.34997 Eigenvalues --- 0.35148 0.35185 0.35278 0.35383 0.35414 Eigenvalues --- 0.35444 0.35459 0.35629 0.35697 0.35785 Eigenvalues --- 0.35999 0.36194 0.36828 0.40541 0.41976 Eigenvalues --- 0.42281 0.42558 0.44345 0.45827 0.46615 Eigenvalues --- 0.46633 0.47864 0.48251 0.49095 0.50391 Eigenvalues --- 0.50997 0.51333 0.51927 0.52421 0.53528 Eigenvalues --- 0.54891 0.56478 0.56863 0.58209 0.61250 Eigenvalues --- 0.64588 0.68389 1.28461 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 89 88 87 86 85 84 83 82 81 80 RFO step: Lambda=-2.28104913D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.85884195D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002103 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29304 -0.00000 0.00000 -0.00000 -0.00000 3.29304 R2 3.24018 0.00000 0.00000 0.00000 0.00000 3.24018 R3 2.53678 -0.00000 0.00000 -0.00000 -0.00000 2.53678 R4 2.55221 -0.00000 0.00000 -0.00000 -0.00000 2.55220 R5 1.84800 -0.00000 0.00000 -0.00000 -0.00000 1.84800 R6 2.60080 0.00000 0.00000 0.00000 0.00000 2.60080 R7 2.55997 -0.00000 0.00000 -0.00000 -0.00000 2.55997 R8 2.49910 -0.00000 0.00000 0.00000 0.00000 2.49910 R9 2.55995 0.00000 0.00000 -0.00000 -0.00000 2.55995 R10 2.49648 0.00000 0.00000 0.00000 0.00000 2.49648 R11 2.53354 0.00000 0.00000 -0.00000 -0.00000 2.53354 R12 2.74557 0.00000 0.00000 0.00000 0.00000 2.74557 R13 2.45942 0.00000 0.00000 0.00000 0.00000 2.45942 R14 2.60205 0.00000 0.00000 -0.00000 -0.00000 2.60205 R15 2.19169 0.00000 0.00000 0.00000 0.00000 2.19169 R16 2.04129 -0.00000 0.00000 0.00000 0.00000 2.04129 R17 2.04008 -0.00000 0.00000 0.00000 0.00000 2.04008 R18 2.86815 0.00000 0.00000 -0.00000 -0.00000 2.86815 R19 2.05300 0.00000 0.00000 0.00000 0.00000 2.05300 R20 2.06547 -0.00000 0.00000 0.00000 0.00000 2.06547 R21 2.96816 0.00000 0.00000 -0.00001 -0.00001 2.96815 R22 2.77703 -0.00000 0.00000 0.00000 0.00000 2.77704 R23 2.79643 0.00000 0.00000 0.00000 0.00000 2.79643 R24 2.77796 0.00000 0.00000 0.00000 0.00000 2.77796 R25 2.99340 -0.00000 0.00000 -0.00000 -0.00000 2.99340 R26 2.54433 -0.00000 0.00000 -0.00000 -0.00000 2.54432 R27 2.04475 0.00000 0.00000 0.00000 0.00000 2.04475 R28 2.73856 0.00000 0.00000 0.00000 0.00000 2.73856 R29 2.55135 -0.00000 0.00000 -0.00000 -0.00000 2.55135 R30 2.05689 -0.00000 0.00000 -0.00000 -0.00000 2.05688 R31 2.52421 -0.00000 0.00000 -0.00000 -0.00000 2.52421 R32 2.79142 -0.00000 0.00000 -0.00000 -0.00000 2.79141 R33 2.05062 0.00000 0.00000 -0.00000 -0.00000 2.05062 R34 2.58393 0.00000 0.00000 -0.00000 -0.00000 2.58393 R35 2.04105 -0.00000 0.00000 -0.00000 -0.00000 2.04105 R36 2.78904 0.00000 0.00000 0.00000 0.00000 2.78904 R37 2.64643 0.00000 0.00000 0.00000 0.00000 2.64643 R38 2.64541 0.00000 0.00000 0.00000 0.00000 2.64541 R39 2.61821 -0.00000 0.00000 -0.00000 -0.00000 2.61821 R40 2.04914 0.00000 0.00000 0.00000 0.00000 2.04914 R41 2.64493 -0.00000 0.00000 -0.00000 -0.00000 2.64493 R42 2.04840 -0.00000 0.00000 -0.00000 -0.00000 2.04840 R43 2.64376 -0.00000 0.00000 -0.00000 -0.00000 2.64376 R44 2.71260 -0.00000 0.00000 -0.00000 -0.00000 2.71260 R45 2.61927 -0.00000 0.00000 -0.00000 -0.00000 2.61927 R46 2.04860 -0.00000 0.00000 -0.00000 -0.00000 2.04860 R47 2.04722 0.00000 0.00000 0.00000 0.00000 2.04722 A1 1.55382 0.00000 0.00000 0.00000 0.00000 1.55382 A2 1.86579 -0.00000 0.00000 -0.00000 -0.00000 1.86579 A3 1.79398 0.00000 0.00000 0.00000 0.00000 1.79398 A4 1.79334 -0.00000 0.00000 0.00000 0.00000 1.79334 A5 1.90975 0.00000 0.00000 0.00000 0.00000 1.90975 A6 2.09552 0.00000 0.00000 0.00000 0.00000 2.09552 A7 2.27767 -0.00000 0.00000 -0.00000 -0.00000 2.27767 A8 1.94989 -0.00000 0.00000 0.00000 0.00000 1.94989 A9 2.00092 0.00000 0.00000 -0.00000 -0.00000 2.00092 A10 2.15845 0.00000 0.00000 0.00000 0.00000 2.15845 A11 2.12382 -0.00000 0.00000 -0.00000 -0.00000 2.12382 A12 1.92676 -0.00000 0.00000 -0.00000 -0.00000 1.92676 A13 2.21229 0.00000 0.00000 -0.00000 -0.00000 2.21229 A14 2.14413 -0.00000 0.00000 0.00000 0.00000 2.14413 A15 1.92572 0.00000 0.00000 0.00000 0.00000 1.92572 A16 1.88882 -0.00000 0.00000 -0.00000 -0.00000 1.88882 A17 1.90501 -0.00000 0.00000 0.00000 0.00000 1.90501 A18 1.96050 0.00000 0.00000 -0.00000 -0.00000 1.96050 A19 1.87661 -0.00000 0.00000 0.00000 0.00000 1.87661 A20 1.90664 0.00000 0.00000 -0.00000 -0.00000 1.90664 A21 1.97503 -0.00000 0.00000 -0.00000 -0.00000 1.97503 A22 2.00789 -0.00000 0.00000 0.00000 0.00000 2.00789 A23 2.00664 -0.00000 0.00000 -0.00000 -0.00000 2.00664 A24 2.11579 0.00000 0.00000 0.00000 0.00000 2.11579 A25 2.11004 0.00000 0.00000 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0.00000 0.00000 0.00000 0.00000 2.19272 A45 2.02819 0.00000 0.00000 0.00000 0.00000 2.02819 A46 2.13287 -0.00000 0.00000 0.00000 0.00000 2.13288 A47 1.92906 0.00000 0.00000 0.00000 0.00000 1.92906 A48 1.94456 -0.00000 0.00000 -0.00000 -0.00000 1.94456 A49 1.99223 -0.00000 0.00000 -0.00000 -0.00000 1.99223 A50 2.19576 0.00000 0.00000 0.00000 0.00000 2.19576 A51 2.09509 -0.00000 0.00000 -0.00000 -0.00000 2.09509 A52 1.93201 0.00000 0.00000 -0.00000 -0.00000 1.93201 A53 2.10273 -0.00000 0.00000 -0.00000 -0.00000 2.10273 A54 2.24839 -0.00000 0.00000 0.00000 0.00000 2.24839 A55 1.99678 0.00000 0.00000 -0.00000 -0.00000 1.99678 A56 2.07776 -0.00000 0.00000 -0.00000 -0.00000 2.07776 A57 2.20861 0.00000 0.00000 0.00000 0.00000 2.20861 A58 2.11876 0.00000 0.00000 0.00000 0.00000 2.11876 A59 2.08765 0.00000 0.00000 0.00000 0.00000 2.08765 A60 2.07678 -0.00000 0.00000 -0.00000 -0.00000 2.07678 A61 2.10771 -0.00000 0.00000 0.00000 0.00000 2.10771 A62 2.10200 -0.00000 0.00000 0.00000 0.00000 2.10200 A63 2.07341 0.00000 0.00000 -0.00000 -0.00000 2.07341 A64 2.08894 0.00000 0.00000 0.00000 0.00000 2.08894 A65 2.09960 -0.00000 0.00000 -0.00000 -0.00000 2.09960 A66 2.09463 0.00000 0.00000 -0.00000 -0.00000 2.09463 A67 2.09625 0.00000 0.00000 -0.00000 -0.00000 2.09625 A68 2.09265 -0.00000 0.00000 0.00000 0.00000 2.09265 A69 2.09428 -0.00000 0.00000 -0.00000 -0.00000 2.09428 A70 2.08913 0.00000 0.00000 0.00000 0.00000 2.08913 A71 2.09442 0.00000 0.00000 -0.00000 -0.00000 2.09442 A72 2.09963 -0.00000 0.00000 -0.00000 -0.00000 2.09963 A73 2.10754 -0.00000 0.00000 -0.00000 -0.00000 2.10754 A74 2.07912 0.00000 0.00000 -0.00000 -0.00000 2.07912 A75 2.09653 0.00000 0.00000 0.00000 0.00000 2.09653 A76 3.14130 0.00000 0.00000 0.00000 0.00000 3.14130 A77 3.14161 -0.00000 0.00000 -0.00000 -0.00000 3.14161 D1 0.00755 0.00000 0.00000 0.00000 0.00000 0.00755 D2 3.13403 0.00000 0.00000 0.00000 0.00000 3.13403 D3 -0.00857 -0.00000 0.00000 -0.00000 -0.00000 -0.00857 D4 3.12222 -0.00000 0.00000 0.00000 0.00000 3.12222 D5 -0.84982 -0.00000 0.00000 -0.00002 -0.00002 -0.84983 D6 1.68634 0.00000 0.00000 -0.00001 -0.00001 1.68633 D7 2.90929 -0.00000 0.00000 -0.00001 -0.00001 2.90927 D8 -0.00811 -0.00000 0.00000 0.00000 0.00000 -0.00811 D9 3.13417 -0.00000 0.00000 0.00000 0.00000 3.13417 D10 0.00724 0.00000 0.00000 -0.00000 -0.00000 0.00724 D11 -3.13090 -0.00000 0.00000 0.00000 0.00000 -3.13090 D12 -0.00063 0.00000 0.00000 -0.00000 -0.00000 -0.00063 D13 3.11945 0.00000 0.00000 0.00001 0.00001 3.11945 D14 0.00553 0.00000 0.00000 0.00000 0.00000 0.00553 D15 -3.13674 -0.00000 0.00000 0.00000 0.00000 -3.13674 D16 -0.00442 -0.00000 0.00000 0.00000 0.00000 -0.00442 D17 3.13389 0.00000 0.00000 0.00000 0.00000 3.13389 D18 -3.12153 -0.00000 0.00000 -0.00001 -0.00001 -3.12153 D19 0.01678 -0.00000 0.00000 -0.00001 -0.00001 0.01677 D20 -0.84183 0.00000 0.00000 0.00002 0.00002 -0.84181 D21 -2.99326 0.00000 0.00000 0.00002 0.00002 -2.99324 D22 1.21665 0.00000 0.00000 0.00002 0.00002 1.21668 D23 2.27308 0.00000 0.00000 0.00003 0.00003 2.27311 D24 0.12165 0.00000 0.00000 0.00003 0.00003 0.12168 D25 -1.95162 0.00000 0.00000 0.00003 0.00003 -1.95159 D26 -0.00427 -0.00000 0.00000 -0.00000 -0.00000 -0.00427 D27 -3.13171 -0.00000 0.00000 -0.00000 -0.00000 -3.13171 D28 -0.00262 0.00000 0.00000 0.00000 0.00000 -0.00262 D29 -3.13488 0.00000 0.00000 0.00000 0.00000 -3.13488 D30 1.17193 -0.00000 0.00000 0.00000 0.00000 1.17194 D31 -1.32245 -0.00000 0.00000 0.00000 0.00000 -1.32245 D32 -2.62783 -0.00000 0.00000 -0.00000 -0.00000 -2.62783 D33 -3.00211 0.00000 0.00000 0.00000 0.00000 -3.00211 D34 0.78669 0.00000 0.00000 -0.00000 -0.00000 0.78669 D35 -0.51869 -0.00000 0.00000 -0.00000 -0.00000 -0.51870 D36 -0.90393 0.00000 0.00000 0.00000 0.00000 -0.90392 D37 2.88488 0.00000 0.00000 -0.00000 -0.00000 2.88488 D38 1.57949 -0.00000 0.00000 -0.00000 -0.00000 1.57949 D39 -0.03445 0.00000 0.00000 0.00000 0.00000 -0.03445 D40 -2.58444 0.00000 0.00000 -0.00000 -0.00000 -2.58445 D41 2.44869 0.00000 0.00000 0.00000 0.00000 2.44869 D42 -0.10131 0.00000 0.00000 -0.00000 -0.00000 -0.10131 D43 0.07857 -0.00000 0.00000 -0.00000 -0.00000 0.07857 D44 2.67211 -0.00000 0.00000 -0.00000 -0.00000 2.67211 D45 -2.39381 0.00000 0.00000 0.00000 0.00000 -2.39380 D46 0.19973 0.00000 0.00000 0.00000 0.00000 0.19974 D47 -2.89633 -0.00000 0.00000 -0.00002 -0.00002 -2.89635 D48 0.26216 -0.00000 0.00000 -0.00002 -0.00002 0.26214 D49 -0.27479 -0.00000 0.00000 -0.00001 -0.00001 -0.27481 D50 2.88370 -0.00000 0.00000 -0.00001 -0.00001 2.88368 D51 2.28131 -0.00000 0.00000 -0.00002 -0.00002 2.28129 D52 -0.84339 -0.00000 0.00000 -0.00002 -0.00002 -0.84341 D53 0.05889 0.00000 0.00000 0.00003 0.00003 0.05892 D54 3.08812 0.00000 0.00000 0.00002 0.00002 3.08814 D55 -2.51433 0.00000 0.00000 0.00002 0.00002 -2.51431 D56 0.51490 0.00000 0.00000 0.00001 0.00001 0.51491 D57 1.21945 0.00000 0.00000 0.00003 0.00003 1.21948 D58 -2.03451 0.00000 0.00000 0.00002 0.00002 -2.03449 D59 -0.22433 -0.00000 0.00000 0.00001 0.00001 -0.22432 D60 -2.56577 -0.00000 0.00000 0.00001 0.00001 -2.56577 D61 2.28271 -0.00000 0.00000 -0.00000 -0.00000 2.28271 D62 -0.05874 -0.00000 0.00000 -0.00000 -0.00000 -0.05874 D63 3.13203 0.00000 0.00000 0.00000 0.00000 3.13204 D64 -0.20394 -0.00000 0.00000 0.00000 0.00000 -0.20393 D65 -0.02665 0.00000 0.00000 0.00000 0.00000 -0.02665 D66 2.92057 -0.00000 0.00000 0.00000 0.00000 2.92057 D67 -2.83768 -0.00000 0.00000 0.00001 0.00001 -2.83768 D68 0.48450 0.00000 0.00000 0.00001 0.00001 0.48450 D69 0.49456 0.00000 0.00000 0.00000 0.00000 0.49456 D70 -2.46644 0.00000 0.00000 0.00001 0.00001 -2.46644 D71 -0.25981 -0.00000 0.00000 -0.00000 -0.00000 -0.25982 D72 2.68904 -0.00000 0.00000 -0.00001 -0.00001 2.68903 D73 2.77082 -0.00000 0.00000 -0.00001 -0.00001 2.77080 D74 -0.25483 -0.00000 0.00000 -0.00001 -0.00001 -0.25483 D75 -0.06910 -0.00000 0.00000 -0.00002 -0.00002 -0.06911 D76 3.05657 0.00000 0.00000 -0.00001 -0.00001 3.05655 D77 1.26328 -0.00000 0.00000 -0.00002 -0.00002 1.26326 D78 -1.89424 -0.00000 0.00000 -0.00002 -0.00002 -1.89426 D79 -2.68462 -0.00000 0.00000 -0.00002 -0.00002 -2.68464 D80 0.44104 -0.00000 0.00000 -0.00001 -0.00001 0.44103 D81 0.00825 0.00000 0.00000 0.00000 0.00000 0.00825 D82 3.13969 -0.00000 0.00000 -0.00000 -0.00000 3.13969 D83 -3.12139 0.00000 0.00000 -0.00000 -0.00000 -3.12139 D84 0.01005 -0.00000 0.00000 -0.00000 -0.00000 0.01005 D85 -2.95309 -0.00000 0.00000 -0.00002 -0.00002 -2.95310 D86 0.18897 -0.00000 0.00000 -0.00002 -0.00002 0.18896 D87 0.19908 -0.00000 0.00000 -0.00002 -0.00002 0.19907 D88 -2.94204 -0.00000 0.00000 -0.00001 -0.00001 -2.94206 D89 -3.13228 0.00000 0.00000 0.00000 0.00000 -3.13228 D90 0.02182 -0.00000 0.00000 -0.00000 -0.00000 0.02182 D91 0.00885 0.00000 0.00000 -0.00000 -0.00000 0.00885 D92 -3.12023 -0.00000 0.00000 -0.00000 -0.00000 -3.12023 D93 3.13425 -0.00000 0.00000 -0.00000 -0.00000 3.13425 D94 -0.00632 -0.00000 0.00000 -0.00000 -0.00000 -0.00632 D95 -0.00689 0.00000 0.00000 0.00000 0.00000 -0.00689 D96 3.13573 -0.00000 0.00000 0.00000 0.00000 3.13573 D97 -0.00478 -0.00000 0.00000 0.00000 0.00000 -0.00478 D98 -3.14010 -0.00000 0.00000 -0.00000 -0.00000 -3.14010 D99 3.12450 0.00000 0.00000 0.00000 0.00000 3.12451 D100 -0.01082 0.00000 0.00000 0.00000 0.00000 -0.01082 D101 -0.00135 0.00000 0.00000 0.00000 0.00000 -0.00135 D102 -3.13954 0.00000 0.00000 -0.00000 -0.00000 -3.13954 D103 3.13399 0.00000 0.00000 0.00000 0.00000 3.13399 D104 -0.00420 0.00000 0.00000 0.00000 0.00000 -0.00420 D105 0.00328 0.00000 0.00000 0.00000 0.00000 0.00328 D106 -3.14003 0.00000 0.00000 -0.00000 -0.00000 -3.14003 D107 3.14146 0.00000 0.00000 0.00000 0.00000 3.14146 D108 -0.00185 0.00000 0.00000 0.00000 0.00000 -0.00185 D109 0.00090 -0.00000 0.00000 -0.00000 -0.00000 0.00090 D110 3.14146 -0.00000 0.00000 -0.00000 -0.00000 3.14146 D111 -3.13897 -0.00000 0.00000 -0.00000 -0.00000 -3.13897 D112 0.00159 0.00000 0.00000 -0.00000 -0.00000 0.00159 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000094 0.000006 NO RMS Displacement 0.000021 0.000004 NO Predicted change in Energy=-1.397903D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.698667 5.255600 7.297040 2 9 0 -1.098361 8.020895 3.889311 3 9 0 3.916390 9.708263 4.006303 4 8 0 3.114788 5.639108 4.848437 5 1 0 3.293405 5.419492 3.912388 6 7 0 5.245586 7.458524 0.932341 7 7 0 4.379131 6.034023 2.446592 8 7 0 4.970318 7.082081 3.068844 9 7 0 2.057559 7.509877 8.469819 10 7 0 -0.507761 9.397714 15.390449 11 6 0 4.568109 6.309421 1.168431 12 6 0 5.475861 7.918173 2.150788 13 6 0 4.955347 7.170352 4.518977 14 6 0 3.553393 6.928325 5.047688 15 6 0 2.441487 8.032676 4.942337 16 6 0 1.081356 7.560696 4.600119 17 6 0 0.135996 8.437696 4.212877 18 6 0 0.376383 9.857413 4.376439 19 6 0 1.664964 10.258635 4.339133 20 6 0 2.680465 9.398543 4.454185 21 6 0 3.101095 7.551021 6.299581 22 6 0 2.320481 6.882251 7.360416 23 6 0 1.044245 5.475801 8.866499 24 6 0 1.333889 6.725479 9.339875 25 6 0 0.939469 7.282817 10.648340 26 6 0 0.403403 6.470794 11.655540 27 6 0 0.027337 7.009770 12.875248 28 6 0 0.189724 8.380496 13.107022 29 6 0 0.730838 9.201255 12.111635 30 6 0 1.101362 8.651355 10.894476 31 6 0 -0.196013 8.943298 14.369942 32 1 0 4.204375 5.657459 0.387738 33 1 0 5.989722 8.831440 2.410304 34 1 0 0.851254 6.506415 4.679759 35 1 0 -0.454219 10.488471 4.687252 36 1 0 3.741237 8.326375 6.707724 37 1 0 0.481668 4.685458 9.341294 38 1 0 0.286185 5.404479 11.497236 39 1 0 -0.385519 6.374027 13.650077 40 1 0 0.857203 10.262467 12.293501 41 1 0 1.520950 9.280578 10.118813 42 1 0 5.341391 8.145034 4.803981 43 1 0 5.601837 6.391951 4.932249 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.204117 0.000000 3 F 5.964349 5.292317 0.000000 4 O 2.854494 4.933908 4.231995 0.000000 5 H 3.745119 5.104453 4.334799 0.977917 0.000000 6 N 7.612024 7.021794 4.034517 4.815224 4.104795 7 N 5.596220 6.002667 4.018317 2.742878 1.924839 8 N 5.649547 6.195434 2.981011 2.948240 2.507550 9 N 2.566316 5.585878 5.311416 4.210929 5.164029 10 N 9.355677 11.598302 12.217542 11.763672 12.728746 11 C 6.848656 6.514691 4.475531 4.012967 3.153751 12 C 6.916675 6.800985 3.013189 4.248072 3.756295 13 C 4.689337 6.145509 2.789850 2.416798 2.489078 14 C 3.361191 4.916743 2.990704 1.376283 1.906062 15 C 3.715987 3.693173 2.420556 2.488236 2.935181 16 C 3.601100 2.338417 3.605840 2.808738 3.154503 17 C 4.698908 1.342406 3.993544 4.136330 4.378250 18 C 5.608478 2.405195 3.562428 5.051310 5.330994 19 C 5.812118 3.584102 2.341496 4.868409 5.123596 20 C 5.119543 4.061591 1.350569 3.804920 4.062276 21 C 2.868917 4.864732 3.252311 2.400296 3.206102 22 C 1.742603 5.003355 4.667263 2.913137 3.869772 23 C 1.714631 5.986707 7.055810 4.523123 5.441058 24 C 2.542986 6.107585 6.634253 4.952254 5.916326 25 C 3.989636 7.098027 7.672125 6.408796 7.374689 26 C 4.706477 8.060548 9.018488 7.374277 8.331491 27 C 6.081682 9.112444 10.053099 8.708660 9.671041 28 C 6.767405 9.314219 9.923411 9.180165 10.146017 29 C 6.299619 8.505635 8.723600 8.433632 9.385953 30 C 4.982918 7.369436 7.515874 7.048553 7.999971 31 C 8.198467 10.559767 11.175958 10.608399 11.573835 32 H 7.360606 6.779811 5.439297 4.591881 3.648240 33 H 7.421588 7.285970 2.759481 4.939708 4.600844 34 H 3.022053 2.592191 4.483350 2.429868 2.781072 35 H 6.231280 2.672183 4.491618 6.023297 6.351350 36 H 3.734842 5.608785 3.039403 3.327279 4.057637 37 H 2.446451 6.583749 8.092467 5.294198 6.157734 38 H 4.433837 8.163524 9.370967 7.229286 8.159259 39 H 6.779070 9.924358 11.073660 9.500585 10.453143 40 H 7.123300 8.915116 8.851182 9.049923 9.981610 41 H 4.918784 6.874176 6.579045 6.601325 7.521256 42 H 5.275757 6.505570 2.260665 3.352522 3.523884 43 H 4.703006 6.973796 3.833541 2.599848 2.704561 6 7 8 9 10 6 N 0.000000 7 N 2.252311 0.000000 8 N 2.186807 1.354668 0.000000 9 N 8.184115 6.621715 6.151237 0.000000 10 N 15.681146 14.238664 13.681866 7.618392 0.000000 11 C 1.354677 1.321081 2.090537 7.813721 15.413234 12 C 1.322467 2.200077 1.340690 7.195947 14.604156 13 C 3.609880 2.432703 1.452894 4.911376 12.369139 14 C 4.481151 2.871814 2.438677 3.779776 11.382599 15 C 4.926732 3.738692 3.287643 3.586621 10.941866 16 C 5.550121 4.224184 4.206888 3.991257 11.060341 17 C 6.150496 5.186675 5.149483 4.761807 11.237178 18 C 6.428501 5.862134 5.524176 5.009295 11.058998 19 C 5.680467 5.366168 4.757047 4.977185 11.295729 20 C 4.769372 4.270350 3.539576 4.481115 11.391516 21 C 5.780542 4.333611 3.761857 2.408442 9.953793 22 C 7.085794 5.394738 5.047689 1.301468 8.877383 23 C 9.194201 7.255914 7.183801 2.306864 7.768657 24 C 9.301901 7.567626 7.257866 1.376944 6.866000 25 C 10.628930 8.981059 8.587014 2.459193 5.390256 26 C 11.807174 10.040015 9.744832 3.736943 4.831834 27 C 13.040879 11.342269 10.981979 4.876444 3.509251 28 C 13.214940 11.691956 11.193971 5.074488 2.595237 29 C 12.181817 10.805297 10.209611 4.228920 3.510462 30 C 10.855486 9.431910 8.869722 2.845390 4.833229 31 C 14.573423 13.098171 12.564630 6.476475 1.159791 32 H 2.150476 2.100290 3.131220 8.565063 16.164005 33 H 2.150119 3.228136 2.129111 7.343443 14.526600 34 H 5.853188 4.201917 4.460171 4.102031 11.177003 35 H 7.467778 6.944345 6.606689 5.430365 10.758766 36 H 6.030860 4.880474 4.037370 2.570296 9.725814 37 H 10.054616 8.034038 8.076845 3.349663 7.731532 38 H 11.850391 9.953024 9.787403 4.090931 5.633239 39 H 13.950853 12.179309 11.880608 5.838994 3.490920 40 H 12.497838 11.280307 10.588998 4.861908 3.493137 41 H 10.078892 8.807513 8.150681 2.478409 5.649737 42 H 3.933201 3.307505 2.068397 4.962394 12.159568 43 H 4.154968 2.793136 2.085036 5.130894 12.479413 11 12 13 14 15 11 C 0.000000 12 C 2.092157 0.000000 13 C 3.480993 2.537417 0.000000 14 C 4.057256 3.614929 1.517758 0.000000 15 C 4.662027 4.124716 2.691158 1.570677 0.000000 16 C 5.049715 5.043678 3.894453 2.590594 1.479809 17 C 5.782891 5.747719 4.992595 3.828017 2.451824 18 C 6.360041 5.892270 5.311076 4.373045 2.813283 19 C 5.837627 4.978910 4.516244 3.893479 2.433462 20 C 4.888973 3.912975 3.184984 2.686303 1.470032 21 C 5.479270 4.794455 2.598791 1.469544 1.584041 22 C 6.612159 6.178169 3.885782 2.621241 2.680527 23 C 8.507220 8.408637 6.088446 4.794681 4.887632 24 C 8.798056 8.382208 6.045985 4.836343 4.719521 25 C 10.197215 9.653544 7.328644 6.190764 5.947841 26 C 11.284958 10.870375 8.493534 7.334540 7.187514 27 C 12.576115 12.063401 9.702492 8.585476 8.354971 28 C 12.883694 12.173579 9.895966 8.853018 8.476644 29 C 11.951613 11.107655 8.922976 7.939293 7.462622 30 C 10.587679 9.804380 7.595628 6.570100 6.132427 31 C 14.279848 13.510320 11.257058 10.248052 9.831855 32 H 1.080203 3.136216 4.463175 4.873808 5.430819 33 H 3.150208 1.079563 2.876742 4.063661 4.431612 34 H 5.116956 5.456715 4.160558 2.759517 2.219743 35 H 7.420938 6.943048 6.348357 5.372663 3.805405 36 H 5.952779 4.892975 2.757003 2.178428 2.211831 37 H 9.280730 9.332512 7.031589 5.735939 5.864775 38 H 11.217754 10.982143 8.579947 7.388736 7.383729 39 H 13.428853 12.998992 10.608298 9.477519 9.304183 40 H 12.375968 11.388693 9.316608 8.419486 7.843567 41 H 9.910716 8.999271 6.899732 5.948128 5.403754 42 H 4.145439 2.666267 1.086399 2.176399 2.905376 43 H 3.904066 3.175177 1.093001 2.120648 3.560884 16 17 18 19 20 16 C 0.000000 17 C 1.346399 0.000000 18 C 2.412867 1.449184 0.000000 19 C 2.772650 2.381072 1.350116 0.000000 20 C 2.440518 2.730527 2.350617 1.335754 0.000000 21 C 2.639623 3.732605 4.054870 3.638269 2.644948 22 C 3.100800 4.135019 4.640606 4.577972 3.861022 23 C 4.748701 5.590522 6.309136 6.614971 6.126470 24 C 4.819404 5.536492 5.946556 6.131903 5.729616 25 C 6.056263 6.587450 6.803113 7.013411 6.773102 26 C 7.171226 7.702821 8.028401 8.334812 8.100385 27 C 8.360158 8.779946 8.969986 9.279128 9.146563 28 C 8.592699 8.894491 8.856590 9.087333 9.061555 29 C 7.696568 7.957841 7.771063 7.899521 7.904208 30 C 6.388181 6.754357 6.668206 6.772999 6.673020 31 C 9.949507 10.175059 10.051534 10.286422 10.334583 32 H 5.578504 6.238037 6.942828 6.575177 5.731841 33 H 5.522874 6.137622 6.035551 4.945785 3.930679 34 H 1.082034 2.111733 3.398042 3.854518 3.429475 35 H 3.307181 2.186107 1.088457 2.159849 3.326936 36 H 3.478969 4.385705 4.370492 3.695235 2.711681 37 H 5.577218 6.363917 7.170075 7.581696 7.136645 38 H 7.269924 7.892075 8.398958 8.757985 8.443322 39 H 9.244547 9.674268 9.935534 10.295064 10.154427 40 H 8.157079 8.315432 7.941985 7.995278 8.094783 41 H 5.797174 6.124429 5.883675 5.863620 5.783286 42 H 4.304755 5.247018 5.269378 4.266089 2.962123 43 H 4.680922 5.880305 6.294738 5.549955 4.219308 21 22 23 24 25 21 C 0.000000 22 C 1.477153 0.000000 23 C 3.889246 2.423875 0.000000 24 C 3.612191 2.217251 1.367359 0.000000 25 C 4.863770 3.588606 2.539929 1.475897 0.000000 26 C 6.093499 4.721502 3.029759 2.508580 1.400429 27 C 7.278759 5.973956 4.411035 3.779783 2.421913 28 C 7.450192 6.309385 5.210517 4.270783 2.795020 29 C 6.490097 5.520763 4.950568 3.765075 2.421810 30 C 5.130568 4.135887 3.768301 2.485931 1.399889 31 C 8.828367 7.727490 6.621906 5.706215 4.230465 32 H 6.304973 7.325804 9.050349 9.461560 10.889506 33 H 5.010999 6.462683 8.797756 8.609925 9.786139 34 H 2.962568 3.079903 4.316040 4.690160 6.019513 35 H 4.885537 5.277271 6.696145 6.245346 6.910366 36 H 1.085143 2.128391 4.478822 3.909784 4.946450 37 H 4.932024 3.482960 1.080076 2.210874 2.943505 38 H 6.288639 4.841018 2.738707 2.738052 2.162304 39 H 8.220194 6.865899 5.072834 4.653786 3.404691 40 H 6.950832 6.156490 5.889949 4.632648 3.404650 41 H 4.480486 3.741654 4.033840 2.677736 2.146991 42 H 2.758369 4.154019 6.488014 6.216876 7.367284 43 H 3.076809 4.111409 6.090099 6.144411 7.430007 26 27 28 29 30 26 C 0.000000 27 C 1.385499 0.000000 28 C 2.408199 1.399635 0.000000 29 C 2.787589 2.425000 1.399015 0.000000 30 C 2.412719 2.787793 2.408279 1.386057 0.000000 31 C 3.720289 2.454083 1.435446 2.454699 3.721193 32 H 11.919407 13.236854 13.612954 12.730817 11.357096 33 H 11.056853 12.181279 12.176333 11.041215 9.793348 34 H 6.990233 8.252166 8.658438 7.906290 6.579211 35 H 8.089146 8.909351 8.703490 7.627761 6.657661 36 H 6.250217 7.318802 7.318961 6.247413 4.960186 37 H 2.923915 4.254136 5.283866 5.303705 4.304036 38 H 1.084356 2.131403 3.384877 3.871783 3.401476 39 H 2.147077 1.083965 2.156788 3.406798 3.871741 40 H 3.871655 3.406926 2.156191 1.084074 2.147689 41 H 3.391951 3.871096 3.392890 2.145206 1.083341 42 H 8.609918 9.730023 9.774232 8.704861 7.438302 43 H 8.498975 9.723579 10.003609 9.119342 7.804315 31 32 33 34 35 31 C 0.000000 32 H 15.022056 0.000000 33 H 13.465094 4.165620 0.000000 34 H 10.046631 5.512312 6.079475 0.000000 35 H 9.808604 7.970382 7.032397 4.190594 0.000000 36 H 8.636673 6.876032 4.876329 3.972013 5.134083 37 H 6.623876 9.745229 9.775809 5.018206 7.497396 38 H 4.583469 11.782918 11.262625 6.929037 8.530595 39 H 2.674934 14.052410 13.153519 9.056143 9.862333 40 H 2.676019 13.196850 11.228008 8.489819 7.721783 41 H 4.597153 10.724811 8.921477 6.142294 5.904419 42 H 11.081863 5.194616 2.573164 4.781405 6.252553 43 H 11.366375 4.810921 3.530123 4.758665 7.315553 36 37 38 39 40 36 H 0.000000 37 H 5.551284 0.000000 38 H 6.588952 2.281072 0.000000 39 H 8.308914 4.708384 2.454778 0.000000 40 H 6.577766 6.321359 4.955820 4.301700 0.000000 41 H 4.180396 4.774910 4.295211 4.955047 2.476678 42 H 2.493515 7.494851 8.824138 10.685850 8.982448 43 H 3.218096 6.969069 8.504723 10.575882 9.574992 41 42 43 41 H 0.000000 42 H 6.643243 0.000000 43 H 7.204044 1.776959 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3249927 0.0642613 0.0618947 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.0091097850 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2862.9749886896 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ 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-94797.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= 36561243. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 363. Iteration 1 A*A^-1 deviation from orthogonality is 3.32D-15 for 2357 1847. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1637. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2781 1253. Error on total polarization charges = 0.00838 SCF Done: E(RwB97XD) = -1754.31092692 A.U. after 3 cycles NFock= 3 Conv=0.85D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001617 -0.000000325 0.000000127 2 9 -0.000000203 -0.000002443 -0.000000197 3 9 -0.000001428 0.000001079 0.000000087 4 8 0.000001484 0.000000687 -0.000000026 5 1 0.000001657 0.000000593 0.000000290 6 7 0.000000273 0.000002059 -0.000000101 7 7 0.000001625 0.000001348 0.000000226 8 7 0.000000546 0.000001684 0.000000086 9 7 -0.000000073 0.000000046 -0.000000066 10 7 -0.000001604 -0.000001432 -0.000000248 11 6 0.000001037 0.000001159 0.000000374 12 6 -0.000000252 0.000002061 0.000000347 13 6 0.000000481 0.000001902 -0.000000055 14 6 0.000000438 0.000000464 0.000000196 15 6 -0.000000310 0.000000596 -0.000000205 16 6 0.000000224 -0.000000890 0.000000103 17 6 -0.000000476 -0.000001594 -0.000000063 18 6 -0.000001644 -0.000001647 -0.000000255 19 6 -0.000001434 -0.000000052 -0.000000253 20 6 -0.000001214 -0.000000251 0.000000003 21 6 0.000000244 0.000000600 -0.000000036 22 6 0.000000422 0.000000150 0.000000094 23 6 0.000001422 -0.000000697 0.000000043 24 6 0.000000484 -0.000000438 0.000000052 25 6 0.000000036 -0.000000642 -0.000000026 26 6 0.000000638 -0.000001005 -0.000000091 27 6 0.000000150 -0.000001380 -0.000000035 28 6 -0.000000776 -0.000001118 -0.000000252 29 6 -0.000001291 -0.000000538 -0.000000338 30 6 -0.000000939 -0.000000580 -0.000000142 31 6 -0.000001370 -0.000001086 0.000000149 32 1 0.000001642 0.000001061 0.000000168 33 1 -0.000000724 0.000002477 0.000000107 34 1 0.000000850 -0.000000973 0.000000044 35 1 -0.000001984 -0.000001909 -0.000000370 36 1 -0.000000508 0.000001031 0.000000044 37 1 0.000001934 -0.000001031 0.000000093 38 1 0.000001373 -0.000001037 0.000000075 39 1 0.000000596 -0.000001420 -0.000000007 40 1 -0.000002135 -0.000000600 -0.000000196 41 1 -0.000001364 -0.000000269 -0.000000109 42 1 -0.000000325 0.000002054 0.000000110 43 1 0.000000880 0.000002307 0.000000252 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002477 RMS 0.000000978 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000541 RMS 0.000000119 Search for a local minimum. Step number 90 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 90 DE= 2.41D-11 DEPred=-1.40D-11 R=-1.72D+00 Trust test=-1.72D+00 RLast= 1.15D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 -1 0 0 -1 ITU= 0 -1 -1 0 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 ITU= 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 -1 -1 0 ITU= -1 -1 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 ITU= 1 1 1 1 1 1 1 -1 1 0 Eigenvalues --- 0.00181 0.00270 0.00411 0.00974 0.01160 Eigenvalues --- 0.01248 0.01543 0.01588 0.01663 0.01815 Eigenvalues --- 0.01863 0.01937 0.01976 0.02043 0.02102 Eigenvalues --- 0.02112 0.02144 0.02157 0.02165 0.02198 Eigenvalues --- 0.02212 0.02226 0.02248 0.02262 0.02394 Eigenvalues --- 0.02466 0.02523 0.02544 0.02594 0.02755 Eigenvalues --- 0.03222 0.03465 0.05004 0.05424 0.05512 Eigenvalues --- 0.05768 0.06010 0.06526 0.06959 0.07305 Eigenvalues --- 0.07887 0.08247 0.09226 0.10238 0.12259 Eigenvalues --- 0.13044 0.14875 0.15845 0.15869 0.15958 Eigenvalues --- 0.15983 0.16000 0.16009 0.16017 0.16121 Eigenvalues --- 0.16594 0.17739 0.19175 0.20429 0.20821 Eigenvalues --- 0.22020 0.22535 0.22837 0.22979 0.23843 Eigenvalues --- 0.24019 0.24271 0.24613 0.24682 0.25014 Eigenvalues --- 0.25075 0.25466 0.25598 0.26010 0.28149 Eigenvalues --- 0.29296 0.29767 0.30422 0.30927 0.32354 Eigenvalues --- 0.33242 0.34085 0.34342 0.34812 0.34985 Eigenvalues --- 0.35155 0.35184 0.35280 0.35387 0.35414 Eigenvalues --- 0.35439 0.35448 0.35619 0.35693 0.35786 Eigenvalues --- 0.35999 0.36198 0.36825 0.40425 0.42013 Eigenvalues --- 0.42339 0.42567 0.44019 0.45831 0.46558 Eigenvalues --- 0.46628 0.47773 0.48208 0.49079 0.50369 Eigenvalues --- 0.50841 0.51273 0.51774 0.52422 0.53545 Eigenvalues --- 0.54813 0.56422 0.56877 0.58173 0.61293 Eigenvalues --- 0.64610 0.68393 1.28373 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 90 89 88 87 86 85 84 83 82 81 RFO step: Lambda=-2.46144753D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.23380 0.76620 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001502 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29304 0.00000 0.00000 0.00000 0.00000 3.29304 R2 3.24018 -0.00000 -0.00000 -0.00000 -0.00000 3.24018 R3 2.53678 0.00000 0.00000 -0.00000 0.00000 2.53678 R4 2.55220 -0.00000 0.00000 -0.00000 0.00000 2.55221 R5 1.84800 -0.00000 0.00000 -0.00000 -0.00000 1.84800 R6 2.60080 -0.00000 -0.00000 -0.00000 -0.00000 2.60080 R7 2.55997 0.00000 0.00000 0.00000 0.00000 2.55997 R8 2.49910 0.00000 -0.00000 0.00000 -0.00000 2.49910 R9 2.55995 -0.00000 0.00000 -0.00000 0.00000 2.55995 R10 2.49648 -0.00000 -0.00000 -0.00000 -0.00000 2.49648 R11 2.53354 -0.00000 0.00000 -0.00000 0.00000 2.53354 R12 2.74557 -0.00000 -0.00000 -0.00000 -0.00000 2.74557 R13 2.45942 -0.00000 -0.00000 0.00000 -0.00000 2.45942 R14 2.60205 0.00000 0.00000 0.00000 0.00000 2.60205 R15 2.19169 -0.00000 -0.00000 0.00000 0.00000 2.19169 R16 2.04129 0.00000 -0.00000 0.00000 -0.00000 2.04129 R17 2.04008 0.00000 -0.00000 -0.00000 -0.00000 2.04008 R18 2.86815 -0.00000 0.00000 0.00000 0.00000 2.86815 R19 2.05300 -0.00000 -0.00000 -0.00000 -0.00000 2.05300 R20 2.06547 -0.00000 -0.00000 -0.00000 -0.00000 2.06547 R21 2.96815 -0.00000 0.00001 -0.00000 0.00001 2.96815 R22 2.77704 -0.00000 -0.00000 0.00000 -0.00000 2.77704 R23 2.79643 -0.00000 -0.00000 0.00000 -0.00000 2.79643 R24 2.77796 -0.00000 -0.00000 -0.00000 -0.00000 2.77796 R25 2.99340 0.00000 0.00000 0.00000 0.00000 2.99340 R26 2.54432 0.00000 0.00000 -0.00000 0.00000 2.54433 R27 2.04475 -0.00000 -0.00000 -0.00000 -0.00000 2.04475 R28 2.73856 0.00000 -0.00000 0.00000 -0.00000 2.73856 R29 2.55135 0.00000 0.00000 0.00000 0.00000 2.55135 R30 2.05688 0.00000 0.00000 0.00000 0.00000 2.05689 R31 2.52421 0.00000 0.00000 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-0.00000 0.00000 0.02182 D91 0.00885 -0.00000 0.00000 -0.00000 0.00000 0.00885 D92 -3.12023 0.00000 0.00000 0.00000 0.00000 -3.12023 D93 3.13425 0.00000 0.00000 0.00000 0.00000 3.13425 D94 -0.00632 0.00000 0.00000 0.00000 0.00000 -0.00632 D95 -0.00689 -0.00000 -0.00000 0.00000 -0.00000 -0.00689 D96 3.13573 0.00000 -0.00000 0.00000 -0.00000 3.13573 D97 -0.00478 0.00000 -0.00000 -0.00000 -0.00000 -0.00478 D98 -3.14010 0.00000 0.00000 0.00000 0.00000 -3.14010 D99 3.12451 -0.00000 -0.00000 -0.00000 -0.00000 3.12451 D100 -0.01082 -0.00000 -0.00000 -0.00000 -0.00000 -0.01082 D101 -0.00135 -0.00000 -0.00000 0.00000 -0.00000 -0.00135 D102 -3.13954 0.00000 0.00000 0.00000 0.00000 -3.13954 D103 3.13399 -0.00000 -0.00000 0.00000 -0.00000 3.13399 D104 -0.00420 -0.00000 -0.00000 0.00000 -0.00000 -0.00420 D105 0.00328 -0.00000 -0.00000 -0.00000 -0.00000 0.00328 D106 -3.14003 -0.00000 0.00000 -0.00000 0.00000 -3.14003 D107 3.14146 -0.00000 -0.00000 -0.00000 -0.00000 3.14146 D108 -0.00185 -0.00000 -0.00000 -0.00000 -0.00000 -0.00185 D109 0.00090 0.00000 0.00000 -0.00000 0.00000 0.00090 D110 3.14146 0.00000 0.00000 -0.00000 0.00000 3.14146 D111 -3.13897 0.00000 0.00000 -0.00000 0.00000 -3.13897 D112 0.00159 -0.00000 0.00000 -0.00000 0.00000 0.00159 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000078 0.000006 NO RMS Displacement 0.000015 0.000004 NO Predicted change in Energy=-5.746196D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.698675 5.255596 7.297044 2 9 0 -1.098350 8.020909 3.889302 3 9 0 3.916409 9.708266 4.006332 4 8 0 3.114782 5.639109 4.848435 5 1 0 3.293407 5.419490 3.912389 6 7 0 5.245556 7.458527 0.932337 7 7 0 4.379139 6.034008 2.446594 8 7 0 4.970314 7.082076 3.068842 9 7 0 2.057560 7.509876 8.469821 10 7 0 -0.507770 9.397712 15.390446 11 6 0 4.568100 6.309413 1.168431 12 6 0 5.475833 7.918179 2.150783 13 6 0 4.955349 7.170345 4.518975 14 6 0 3.553395 6.928322 5.047690 15 6 0 2.441492 8.032682 4.942344 16 6 0 1.081361 7.560706 4.600125 17 6 0 0.136007 8.437707 4.212872 18 6 0 0.376398 9.857423 4.376427 19 6 0 1.664981 10.258645 4.339130 20 6 0 2.680477 9.398547 4.454195 21 6 0 3.101102 7.551017 6.299585 22 6 0 2.320486 6.882249 7.360419 23 6 0 1.044250 5.475798 8.866502 24 6 0 1.333891 6.725477 9.339876 25 6 0 0.939468 7.282815 10.648340 26 6 0 0.403416 6.470789 11.655545 27 6 0 0.027348 7.009765 12.875253 28 6 0 0.189718 8.380495 13.107020 29 6 0 0.730818 9.201256 12.111628 30 6 0 1.101344 8.651357 10.894470 31 6 0 -0.196021 8.943296 14.369940 32 1 0 4.204371 5.657445 0.387741 33 1 0 5.989680 8.831454 2.410296 34 1 0 0.851254 6.506427 4.679771 35 1 0 -0.454205 10.488486 4.687226 36 1 0 3.741249 8.326367 6.707728 37 1 0 0.481674 4.685455 9.341298 38 1 0 0.286212 5.404472 11.497246 39 1 0 -0.385497 6.374020 13.650086 40 1 0 0.857171 10.262471 12.293490 41 1 0 1.520923 9.280582 10.118804 42 1 0 5.341397 8.145024 4.803980 43 1 0 5.601836 6.391940 4.932244 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.204133 0.000000 3 F 5.964345 5.292323 0.000000 4 O 2.854493 4.933902 4.231995 0.000000 5 H 3.745120 5.104453 4.334808 0.977917 0.000000 6 N 7.612014 7.021756 4.034526 4.815215 4.104785 7 N 5.596220 6.002671 4.018342 2.742878 1.924838 8 N 5.649544 6.195421 2.981020 2.948237 2.507544 9 N 2.566316 5.585881 5.311401 4.210929 5.164031 10 N 9.355677 11.598305 12.217523 11.763672 12.728747 11 C 6.848651 6.514677 4.475554 4.012962 3.153745 12 C 6.916666 6.800947 3.013184 4.248063 3.756286 13 C 4.689335 6.145503 2.789846 2.416798 2.489074 14 C 3.361189 4.916740 2.990702 1.376282 1.906063 15 C 3.715992 3.693172 2.420554 2.488238 2.935189 16 C 3.601108 2.338417 3.605843 2.808735 3.154510 17 C 4.698923 1.342407 3.993547 4.136326 4.378253 18 C 5.608497 2.405194 3.562429 5.051308 5.330997 19 C 5.812133 3.584104 2.341495 4.868411 5.123602 20 C 5.119548 4.061591 1.350569 3.804921 4.062282 21 C 2.868917 4.864736 3.252301 2.400295 3.206103 22 C 1.742603 5.003362 4.667253 2.913137 3.869774 23 C 1.714631 5.986722 7.055802 4.523122 5.441058 24 C 2.542986 6.107594 6.634240 4.952254 5.916327 25 C 3.989636 7.098034 7.672110 6.408796 7.374690 26 C 4.706477 8.060565 9.018473 7.374277 8.331492 27 C 6.081682 9.112459 10.053083 8.708660 9.671042 28 C 6.767404 9.314223 9.923393 9.180165 10.146018 29 C 6.299619 8.505628 8.723582 8.433632 9.385955 30 C 4.982917 7.369430 7.515856 7.048553 7.999972 31 C 8.198466 10.559771 11.175940 10.608399 11.573836 32 H 7.360602 6.779803 5.439326 4.591876 3.648235 33 H 7.421576 7.285919 2.759454 4.939699 4.600833 34 H 3.022055 2.592191 4.483355 2.429866 2.781082 35 H 6.231307 2.672179 4.491618 6.023298 6.351354 36 H 3.734840 5.608791 3.039387 3.327279 4.057637 37 H 2.446451 6.583767 8.092459 5.294198 6.157735 38 H 4.433837 8.163551 9.370954 7.229284 8.159259 39 H 6.779069 9.924379 11.073644 9.500585 10.453143 40 H 7.123299 8.915101 8.851162 9.049924 9.981611 41 H 4.918783 6.874158 6.579026 6.601325 7.521258 42 H 5.275755 6.505565 2.260655 3.352522 3.523881 43 H 4.703002 6.973791 3.833536 2.599849 2.704553 6 7 8 9 10 6 N 0.000000 7 N 2.252311 0.000000 8 N 2.186807 1.354668 0.000000 9 N 8.184107 6.621719 6.151237 0.000000 10 N 15.681139 14.238669 13.681868 7.618393 0.000000 11 C 1.354677 1.321081 2.090537 7.813719 15.413233 12 C 1.322467 2.200077 1.340690 7.195939 14.604150 13 C 3.609881 2.432702 1.452894 4.911379 12.369144 14 C 4.481144 2.871820 2.438676 3.779776 11.382599 15 C 4.926721 3.738708 3.287644 3.586617 10.941860 16 C 5.550101 4.224197 4.206884 3.991252 11.060333 17 C 6.150462 5.186682 5.149473 4.761811 11.237180 18 C 6.428464 5.862141 5.524165 5.009307 11.059010 19 C 5.680441 5.366181 4.757042 4.977194 11.295736 20 C 4.769360 4.270368 3.539577 4.481110 11.391510 21 C 5.780535 4.333616 3.761856 2.408443 9.953794 22 C 7.085786 5.394742 5.047688 1.301468 8.877383 23 C 9.194191 7.255915 7.183799 2.306865 7.768657 24 C 9.301892 7.567629 7.257865 1.376944 6.866000 25 C 10.628922 8.981063 8.587014 2.459194 5.390256 26 C 11.807165 10.040017 9.744830 3.736942 4.831834 27 C 13.040871 11.342271 10.981978 4.876444 3.509251 28 C 13.214932 11.691960 11.193972 5.074488 2.595237 29 C 12.181810 10.805303 10.209615 4.228921 3.510462 30 C 10.855479 9.431917 8.869725 2.845391 4.833229 31 C 14.573416 13.098176 12.564632 6.476475 1.159791 32 H 2.150476 2.100290 3.131220 8.565063 16.164004 33 H 2.150119 3.228136 2.129111 7.343431 14.526590 34 H 5.853174 4.201932 4.460170 4.102019 11.176987 35 H 7.467738 6.944352 6.606679 5.430388 10.758791 36 H 6.030856 4.880479 4.037370 2.570299 9.725818 37 H 10.054606 8.034038 8.076842 3.349663 7.731531 38 H 11.850381 9.953023 9.787398 4.090929 5.633239 39 H 13.950844 12.179310 11.880605 5.838993 3.490920 40 H 12.497832 11.280315 10.589003 4.861909 3.493138 41 H 10.078886 8.807522 8.150687 2.478412 5.649737 42 H 3.933202 3.307506 2.068397 4.962398 12.159575 43 H 4.154972 2.793127 2.085036 5.130899 12.479422 11 12 13 14 15 11 C 0.000000 12 C 2.092157 0.000000 13 C 3.480992 2.537418 0.000000 14 C 4.057256 3.614921 1.517758 0.000000 15 C 4.662031 4.124699 2.691159 1.570680 0.000000 16 C 5.049713 5.043654 3.894451 2.590593 1.479808 17 C 5.782880 5.747683 4.992590 3.828015 2.451823 18 C 6.360030 5.892232 5.311073 4.373047 2.813283 19 C 5.837625 4.978879 4.516244 3.893484 2.433465 20 C 4.888980 3.912955 3.184984 2.686305 1.470031 21 C 5.479270 4.794446 2.598791 1.469544 1.584041 22 C 6.612157 6.178161 3.885782 2.621240 2.680527 23 C 8.507216 8.408628 6.088446 4.794680 4.887633 24 C 8.798053 8.382200 6.045987 4.836342 4.719519 25 C 10.197213 9.653536 7.328647 6.190764 5.947837 26 C 11.284955 10.870366 8.493534 7.334539 7.187513 27 C 12.576112 12.063393 9.702492 8.585475 8.354968 28 C 12.883692 12.173573 9.895970 8.853018 8.476638 29 C 11.951612 11.107650 8.922984 7.939294 7.462614 30 C 10.587678 9.804374 7.595636 6.570102 6.132419 31 C 14.279846 13.510314 11.257063 10.248052 9.831849 32 H 1.080203 3.136216 4.463174 4.873810 5.430828 33 H 3.150208 1.079563 2.876743 4.063649 4.431585 34 H 5.116959 5.456698 4.160557 2.759515 2.219742 35 H 7.420925 6.943009 6.348358 5.372668 3.805408 36 H 5.952780 4.892969 2.757003 2.178427 2.211831 37 H 9.280725 9.332503 7.031589 5.735938 5.864777 38 H 11.217749 10.982133 8.579942 7.388733 7.383729 39 H 13.428849 12.998984 10.608296 9.477517 9.304182 40 H 12.375968 11.388689 9.316619 8.419489 7.843557 41 H 9.910716 8.999267 6.899744 5.948131 5.403743 42 H 4.145440 2.666268 1.086398 2.176399 2.905377 43 H 3.904062 3.175185 1.093001 2.120648 3.560886 16 17 18 19 20 16 C 0.000000 17 C 1.346399 0.000000 18 C 2.412866 1.449183 0.000000 19 C 2.772653 2.381074 1.350117 0.000000 20 C 2.440518 2.730527 2.350616 1.335754 0.000000 21 C 2.639623 3.732610 4.054881 3.638279 2.644949 22 C 3.100799 4.135027 4.640619 4.577983 3.861021 23 C 4.748704 5.590535 6.309155 6.614985 6.126471 24 C 4.819401 5.536500 5.946572 6.131914 5.729614 25 C 6.056258 6.587456 6.803128 7.013420 6.773098 26 C 7.171226 7.702835 8.028424 8.334827 8.100384 27 C 8.360157 8.779958 8.970007 9.279141 9.146561 28 C 8.592691 8.894494 8.856603 9.087340 9.061550 29 C 7.696555 7.957836 7.771068 7.899523 7.904199 30 C 6.388168 6.754352 6.668210 6.773001 6.673012 31 C 9.949499 10.175062 10.051546 10.286429 10.334577 32 H 5.578509 6.238034 6.942824 6.575181 5.731854 33 H 5.522839 6.137574 6.035497 4.945736 3.930643 34 H 1.082034 2.111733 3.398041 3.854521 3.429475 35 H 3.307181 2.186105 1.088457 2.159849 3.326936 36 H 3.478969 4.385712 4.370506 3.695246 2.711682 37 H 5.577222 6.363932 7.170096 7.581711 7.136647 38 H 7.269930 7.892096 8.398986 8.758003 8.443323 39 H 9.244549 9.674284 9.935559 10.295080 10.154426 40 H 8.157062 8.315421 7.941983 7.995274 8.094773 41 H 5.797154 6.124415 5.883670 5.863616 5.783275 42 H 4.304752 5.247014 5.269377 4.266089 2.962122 43 H 4.680920 5.880302 6.294737 5.549957 4.219308 21 22 23 24 25 21 C 0.000000 22 C 1.477153 0.000000 23 C 3.889247 2.423874 0.000000 24 C 3.612191 2.217250 1.367359 0.000000 25 C 4.863771 3.588606 2.539929 1.475897 0.000000 26 C 6.093498 4.721501 3.029759 2.508580 1.400429 27 C 7.278759 5.973955 4.411035 3.779783 2.421912 28 C 7.450192 6.309385 5.210516 4.270783 2.795019 29 C 6.490099 5.520763 4.950568 3.765075 2.421810 30 C 5.130570 4.135888 3.768300 2.485931 1.399889 31 C 8.828368 7.727490 6.621906 5.706215 4.230465 32 H 6.304975 7.325804 9.050345 9.461557 10.889504 33 H 5.010985 6.462670 8.797744 8.609913 9.786128 34 H 2.962563 3.079895 4.316035 4.690150 6.019500 35 H 4.885554 5.277293 6.696175 6.245373 6.910393 36 H 1.085143 2.128391 4.478822 3.909786 4.946453 37 H 4.932025 3.482960 1.080076 2.210874 2.943504 38 H 6.288636 4.841016 2.738708 2.738052 2.162304 39 H 8.220192 6.865898 5.072835 4.653786 3.404691 40 H 6.950835 6.156491 5.889947 4.632648 3.404650 41 H 4.480490 3.741656 4.033839 2.677736 2.146991 42 H 2.758369 4.154021 6.488014 6.216879 7.367288 43 H 3.076809 4.111411 6.090098 6.144415 7.430013 26 27 28 29 30 26 C 0.000000 27 C 1.385499 0.000000 28 C 2.408199 1.399635 0.000000 29 C 2.787589 2.425000 1.399015 0.000000 30 C 2.412719 2.787793 2.408279 1.386057 0.000000 31 C 3.720289 2.454083 1.435446 2.454699 3.721193 32 H 11.919404 13.236851 13.612953 12.730816 11.357096 33 H 11.056841 12.181268 12.176323 11.041206 9.793338 34 H 6.990226 8.252157 8.658423 7.906270 6.579191 35 H 8.089183 8.909387 8.703517 7.627777 6.657677 36 H 6.250215 7.318802 7.318964 6.247420 4.960194 37 H 2.923916 4.254136 5.283865 5.303703 4.304034 38 H 1.084356 2.131403 3.384877 3.871783 3.401476 39 H 2.147077 1.083965 2.156788 3.406799 3.871741 40 H 3.871656 3.406927 2.156191 1.084074 2.147689 41 H 3.391951 3.871096 3.392890 2.145205 1.083341 42 H 8.609917 9.730025 9.774238 8.704871 7.438312 43 H 8.498975 9.723581 10.003617 9.119355 7.804328 31 32 33 34 35 31 C 0.000000 32 H 15.022055 0.000000 33 H 13.465084 4.165620 0.000000 34 H 10.046615 5.512321 6.079448 0.000000 35 H 9.808630 7.970374 7.032342 4.190594 0.000000 36 H 8.636677 6.876035 4.876318 3.972009 5.134104 37 H 6.623875 9.745225 9.775798 5.018202 7.497428 38 H 4.583469 11.782914 11.262611 6.929036 8.530638 39 H 2.674934 14.052407 13.153507 9.056138 9.862373 40 H 2.676019 13.196850 11.228000 8.489795 7.721790 41 H 4.597153 10.724812 8.921469 6.142269 5.904422 42 H 11.081869 5.194617 2.573165 4.781403 6.252556 43 H 11.366383 4.810914 3.530137 4.758664 7.315556 36 37 38 39 40 36 H 0.000000 37 H 5.551284 0.000000 38 H 6.588947 2.281075 0.000000 39 H 8.308912 4.708385 2.454778 0.000000 40 H 6.577776 6.321356 4.955820 4.301701 0.000000 41 H 4.180408 4.774908 4.295211 4.955047 2.476678 42 H 2.493515 7.494850 8.824134 10.685849 8.982462 43 H 3.218095 6.969068 8.504717 10.575881 9.575009 41 42 43 41 H 0.000000 42 H 6.643257 0.000000 43 H 7.204062 1.776959 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3249928 0.0642614 0.0618947 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.0091889853 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2862.9750678907 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ 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-94797.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= 36561243. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1778. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 1226 241. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1778. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2062 657. Error on total polarization charges = 0.00838 SCF Done: E(RwB97XD) = -1754.31092692 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 0.000001586 -0.000000294 0.000000089 2 9 -0.000000192 -0.000002455 -0.000000179 3 9 -0.000001227 0.000001106 -0.000000076 4 8 0.000001456 0.000000583 0.000000169 5 1 0.000001649 0.000000610 0.000000133 6 7 0.000000374 0.000001804 0.000000217 7 7 0.000001198 0.000001239 0.000000164 8 7 0.000000545 0.000001818 0.000000151 9 7 0.000000033 -0.000000014 0.000000005 10 7 -0.000001598 -0.000001420 -0.000000229 11 6 0.000001175 0.000001393 0.000000126 12 6 -0.000000022 0.000002070 0.000000031 13 6 0.000000324 0.000001802 0.000000223 14 6 0.000000524 0.000000927 0.000000107 15 6 -0.000000195 -0.000000040 0.000000070 16 6 0.000000090 -0.000000875 -0.000000059 17 6 -0.000000397 -0.000001509 -0.000000144 18 6 -0.000001397 -0.000001315 -0.000000193 19 6 -0.000001953 -0.000000567 -0.000000165 20 6 -0.000001250 0.000000251 -0.000000044 21 6 0.000000056 0.000000617 -0.000000009 22 6 0.000000472 0.000000157 0.000000053 23 6 0.000001378 -0.000000684 0.000000068 24 6 0.000000501 -0.000000427 0.000000004 25 6 0.000000048 -0.000000656 -0.000000035 26 6 0.000000558 -0.000000972 -0.000000019 27 6 0.000000136 -0.000001184 -0.000000078 28 6 -0.000000801 -0.000001047 -0.000000145 29 6 -0.000001313 -0.000000716 -0.000000147 30 6 -0.000000896 -0.000000526 -0.000000108 31 6 -0.000001293 -0.000001206 -0.000000105 32 1 0.000001628 0.000001069 0.000000203 33 1 -0.000000686 0.000002402 0.000000097 34 1 0.000000853 -0.000001028 -0.000000007 35 1 -0.000001891 -0.000001978 -0.000000268 36 1 -0.000000512 0.000001090 0.000000029 37 1 0.000001914 -0.000001044 0.000000088 38 1 0.000001303 -0.000001056 0.000000026 39 1 0.000000538 -0.000001412 -0.000000044 40 1 -0.000002065 -0.000000620 -0.000000187 41 1 -0.000001296 -0.000000279 -0.000000114 42 1 -0.000000292 0.000002106 0.000000097 43 1 0.000000938 0.000002284 0.000000203 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002455 RMS 0.000000962 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000152 RMS 0.000000044 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 91 DE= -5.00D-12 DEPred=-5.75D-11 R= 8.71D-02 Trust test= 8.71D-02 RLast= 8.82D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 0 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 -1 0 0 ITU= -1 0 -1 -1 0 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 ITU= 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 -1 -1 ITU= 0 -1 -1 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 1 1 1 1 1 1 1 1 -1 1 0 Eigenvalues --- 0.00189 0.00217 0.00323 0.00961 0.01153 Eigenvalues --- 0.01219 0.01545 0.01591 0.01666 0.01815 Eigenvalues --- 0.01862 0.01975 0.01980 0.02047 0.02102 Eigenvalues --- 0.02119 0.02146 0.02157 0.02164 0.02197 Eigenvalues --- 0.02212 0.02225 0.02254 0.02258 0.02387 Eigenvalues --- 0.02467 0.02527 0.02554 0.02595 0.02783 Eigenvalues --- 0.03189 0.03480 0.04998 0.05354 0.05627 Eigenvalues --- 0.05889 0.06088 0.06557 0.07043 0.07352 Eigenvalues --- 0.07940 0.08245 0.09241 0.10186 0.12085 Eigenvalues --- 0.13138 0.15164 0.15849 0.15885 0.15960 Eigenvalues --- 0.15986 0.16001 0.16010 0.16027 0.16125 Eigenvalues --- 0.16606 0.17777 0.19195 0.20423 0.20819 Eigenvalues --- 0.22020 0.22625 0.22842 0.22968 0.23835 Eigenvalues --- 0.24040 0.24299 0.24643 0.24756 0.25007 Eigenvalues --- 0.25072 0.25517 0.25596 0.26013 0.28175 Eigenvalues --- 0.29299 0.30120 0.30540 0.31082 0.32437 Eigenvalues --- 0.33236 0.34098 0.34379 0.34849 0.34996 Eigenvalues --- 0.35148 0.35183 0.35277 0.35374 0.35413 Eigenvalues --- 0.35438 0.35449 0.35633 0.35696 0.35785 Eigenvalues --- 0.36000 0.36202 0.36735 0.40515 0.41994 Eigenvalues --- 0.42284 0.42563 0.44476 0.45830 0.46630 Eigenvalues --- 0.46686 0.47906 0.48288 0.49165 0.50406 Eigenvalues --- 0.50923 0.51349 0.52110 0.52453 0.53538 Eigenvalues --- 0.54895 0.56522 0.56863 0.58246 0.61315 Eigenvalues --- 0.64615 0.68362 1.28391 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 91 90 89 88 87 86 85 84 83 82 RFO step: Lambda=-4.35665249D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.76469 0.23531 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003595 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29304 0.00000 -0.00000 -0.00000 -0.00000 3.29304 R2 3.24018 0.00000 0.00000 0.00000 0.00000 3.24018 R3 2.53678 0.00000 -0.00000 0.00000 0.00000 2.53678 R4 2.55221 0.00000 -0.00000 0.00000 0.00000 2.55221 R5 1.84800 0.00000 0.00000 0.00000 0.00000 1.84800 R6 2.60080 -0.00000 0.00000 -0.00000 0.00000 2.60080 R7 2.55997 -0.00000 -0.00000 -0.00000 -0.00000 2.55997 R8 2.49910 -0.00000 0.00000 -0.00000 -0.00000 2.49910 R9 2.55995 0.00000 -0.00000 0.00000 0.00000 2.55995 R10 2.49648 0.00000 0.00000 0.00000 0.00000 2.49648 R11 2.53354 0.00000 -0.00000 0.00000 0.00000 2.53354 R12 2.74557 0.00000 0.00000 -0.00000 -0.00000 2.74557 R13 2.45942 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0.00000 0.00000 2.52421 R32 2.79142 -0.00000 -0.00000 -0.00000 -0.00000 2.79141 R33 2.05062 -0.00000 -0.00000 -0.00000 -0.00000 2.05062 R34 2.58393 0.00000 -0.00000 0.00000 0.00000 2.58393 R35 2.04105 0.00000 0.00000 -0.00000 -0.00000 2.04105 R36 2.78904 0.00000 0.00000 0.00000 0.00000 2.78904 R37 2.64643 0.00000 0.00000 0.00000 0.00000 2.64643 R38 2.64541 0.00000 0.00000 0.00000 0.00000 2.64541 R39 2.61821 0.00000 -0.00000 -0.00000 -0.00000 2.61821 R40 2.04914 -0.00000 0.00000 -0.00000 -0.00000 2.04914 R41 2.64493 0.00000 -0.00000 0.00000 0.00000 2.64493 R42 2.04840 0.00000 0.00000 0.00000 0.00000 2.04840 R43 2.64376 0.00000 -0.00000 0.00000 0.00000 2.64376 R44 2.71260 0.00000 -0.00000 0.00000 0.00000 2.71260 R45 2.61927 0.00000 0.00000 0.00000 0.00000 2.61927 R46 2.04860 0.00000 0.00000 0.00000 0.00000 2.04860 R47 2.04722 0.00000 0.00000 -0.00000 -0.00000 2.04722 A1 1.55382 -0.00000 0.00000 0.00000 0.00000 1.55382 A2 1.86579 0.00000 -0.00000 0.00000 0.00000 1.86579 A3 1.79398 0.00000 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0.02182 D91 0.00885 0.00000 -0.00000 -0.00000 -0.00000 0.00885 D92 -3.12023 -0.00000 -0.00000 -0.00000 -0.00000 -3.12023 D93 3.13425 0.00000 -0.00000 0.00000 0.00000 3.13425 D94 -0.00632 0.00000 -0.00000 0.00000 0.00000 -0.00632 D95 -0.00689 0.00000 0.00000 0.00000 0.00000 -0.00689 D96 3.13573 -0.00000 0.00000 0.00000 0.00000 3.13573 D97 -0.00478 -0.00000 0.00000 0.00000 0.00000 -0.00478 D98 -3.14010 -0.00000 -0.00000 -0.00000 -0.00000 -3.14010 D99 3.12451 -0.00000 0.00000 0.00000 0.00000 3.12451 D100 -0.01082 0.00000 0.00000 0.00000 0.00000 -0.01082 D101 -0.00135 0.00000 0.00000 0.00000 0.00000 -0.00135 D102 -3.13954 0.00000 -0.00000 0.00000 0.00000 -3.13954 D103 3.13399 0.00000 0.00000 0.00000 0.00000 3.13399 D104 -0.00420 0.00000 0.00000 0.00000 0.00000 -0.00420 D105 0.00328 0.00000 0.00000 -0.00000 -0.00000 0.00328 D106 -3.14003 0.00000 -0.00000 0.00000 0.00000 -3.14003 D107 3.14146 -0.00000 0.00000 -0.00000 -0.00000 3.14146 D108 -0.00185 0.00000 0.00000 -0.00000 -0.00000 -0.00185 D109 0.00090 -0.00000 -0.00000 -0.00000 -0.00000 0.00090 D110 3.14146 0.00000 -0.00000 0.00000 0.00000 3.14146 D111 -3.13897 -0.00000 -0.00000 -0.00000 -0.00000 -3.13897 D112 0.00159 0.00000 -0.00000 -0.00000 -0.00000 0.00159 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 0.000036 0.000004 NO Predicted change in Energy=-1.698502D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.698628 5.255616 7.297030 2 9 0 -1.098343 8.020873 3.889224 3 9 0 3.916401 9.708277 4.006349 4 8 0 3.114786 5.639114 4.848445 5 1 0 3.293423 5.419489 3.912402 6 7 0 5.245565 7.458532 0.932355 7 7 0 4.379167 6.034004 2.446613 8 7 0 4.970322 7.082083 3.068859 9 7 0 2.057548 7.509881 8.469823 10 7 0 -0.507705 9.397694 15.390484 11 6 0 4.568128 6.309407 1.168450 12 6 0 5.475830 7.918192 2.150800 13 6 0 4.955346 7.170358 4.518992 14 6 0 3.553389 6.928330 5.047696 15 6 0 2.441478 8.032681 4.942332 16 6 0 1.081357 7.560693 4.600093 17 6 0 0.136004 8.437684 4.212815 18 6 0 0.376379 9.857403 4.376365 19 6 0 1.664960 10.258637 4.339092 20 6 0 2.680460 9.398547 4.454184 21 6 0 3.101077 7.551029 6.299583 22 6 0 2.320460 6.882260 7.360415 23 6 0 1.044212 5.475814 8.866493 24 6 0 1.333873 6.725485 9.339876 25 6 0 0.939466 7.282817 10.648347 26 6 0 0.403392 6.470794 11.655543 27 6 0 0.027341 7.009765 12.875258 28 6 0 0.189750 8.380487 13.107043 29 6 0 0.730871 9.201246 12.111660 30 6 0 1.101380 8.651351 10.894494 31 6 0 -0.195971 8.943282 14.369970 32 1 0 4.204412 5.657431 0.387761 33 1 0 5.989662 8.831476 2.410311 34 1 0 0.851257 6.506413 4.679741 35 1 0 -0.454236 10.488461 4.687141 36 1 0 3.741213 8.326387 6.707727 37 1 0 0.481630 4.685474 9.341285 38 1 0 0.286158 5.404482 11.497230 39 1 0 -0.385521 6.374021 13.650083 40 1 0 0.857254 10.262455 12.293535 41 1 0 1.520975 9.280575 10.118836 42 1 0 5.341388 8.145040 4.803996 43 1 0 5.601834 6.391958 4.932268 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.204117 0.000000 3 F 5.964335 5.292325 0.000000 4 O 2.854496 4.933897 4.231997 0.000000 5 H 3.745122 5.104444 4.334816 0.977917 0.000000 6 N 7.612010 7.021715 4.034535 4.815212 4.104782 7 N 5.596224 6.002657 4.018359 2.742880 1.924839 8 N 5.649548 6.195404 2.981029 2.948237 2.507543 9 N 2.566316 5.585934 5.311391 4.210927 5.164031 10 N 9.355678 11.598425 12.217515 11.763671 12.728749 11 C 6.848650 6.514647 4.475571 4.012961 3.153743 12 C 6.916665 6.800913 3.013186 4.248060 3.756283 13 C 4.689344 6.145497 2.789846 2.416797 2.489073 14 C 3.361193 4.916739 2.990699 1.376282 1.906063 15 C 3.715982 3.693171 2.420554 2.488237 2.935190 16 C 3.601094 2.338417 3.605845 2.808733 3.154506 17 C 4.698908 1.342407 3.993549 4.136323 4.378247 18 C 5.608482 2.405193 3.562429 5.051306 5.330993 19 C 5.812121 3.584105 2.341495 4.868411 5.123603 20 C 5.119536 4.061591 1.350569 3.804921 4.062284 21 C 2.868918 4.864742 3.252290 2.400294 3.206102 22 C 1.742603 5.003381 4.667243 2.913136 3.869774 23 C 1.714631 5.986741 7.055792 4.523124 5.441060 24 C 2.542986 6.107644 6.634230 4.952253 5.916328 25 C 3.989636 7.098108 7.672101 6.408795 7.374691 26 C 4.706477 8.060624 9.018464 7.374275 8.331492 27 C 6.081682 9.112536 10.053073 8.708658 9.671042 28 C 6.767405 9.314327 9.923385 9.180164 10.146019 29 C 6.299619 8.505748 8.723574 8.433631 9.385957 30 C 4.982918 7.369538 7.515848 7.048553 7.999975 31 C 8.198467 10.559884 11.175932 10.608397 11.573838 32 H 7.360599 6.779773 5.439346 4.591876 3.648234 33 H 7.421575 7.285882 2.759444 4.939694 4.600830 34 H 3.022041 2.592190 4.483358 2.429863 2.781076 35 H 6.231293 2.672178 4.491618 6.023297 6.351350 36 H 3.734845 5.608797 3.039367 3.327278 4.057636 37 H 2.446451 6.583780 8.092449 5.294200 6.157737 38 H 4.433837 8.163583 9.370945 7.229283 8.159258 39 H 6.779069 9.924445 11.073635 9.500583 10.453143 40 H 7.123300 8.915239 8.851155 9.049923 9.981615 41 H 4.918784 6.874281 6.579018 6.601325 7.521261 42 H 5.275765 6.505564 2.260649 3.352521 3.523880 43 H 4.703019 6.973785 3.833534 2.599848 2.704549 6 7 8 9 10 6 N 0.000000 7 N 2.252311 0.000000 8 N 2.186807 1.354668 0.000000 9 N 8.184102 6.621721 6.151234 0.000000 10 N 15.681134 14.238670 13.681859 7.618392 0.000000 11 C 1.354677 1.321081 2.090537 7.813719 15.413236 12 C 1.322467 2.200077 1.340690 7.195931 14.604138 13 C 3.609881 2.432702 1.452894 4.911372 12.369126 14 C 4.481140 2.871822 2.438675 3.779774 11.382596 15 C 4.926710 3.738711 3.287642 3.586630 10.941883 16 C 5.550078 4.224193 4.206875 3.991284 11.060390 17 C 6.150429 5.186674 5.149459 4.761856 11.237270 18 C 6.428433 5.862135 5.524155 5.009350 11.059102 19 C 5.680420 5.366183 4.757038 4.977221 11.295794 20 C 4.769350 4.270374 3.539577 4.481121 11.391534 21 C 5.780529 4.333619 3.761856 2.408442 9.953791 22 C 7.085781 5.394744 5.047687 1.301468 8.877383 23 C 9.194187 7.255918 7.183801 2.306864 7.768658 24 C 9.301888 7.567631 7.257863 1.376944 6.866000 25 C 10.628917 8.981065 8.587010 2.459193 5.390256 26 C 11.807160 10.040018 9.744828 3.736943 4.831835 27 C 13.040866 11.342272 10.981974 4.876444 3.509251 28 C 13.214927 11.691961 11.193965 5.074488 2.595237 29 C 12.181805 10.805305 10.209605 4.228919 3.510462 30 C 10.855474 9.431919 8.869717 2.845389 4.833229 31 C 14.573411 13.098177 12.564623 6.476474 1.159791 32 H 2.150476 2.100290 3.131220 8.565065 16.164013 33 H 2.150119 3.228136 2.129111 7.343420 14.526571 34 H 5.853151 4.201926 4.460161 4.102050 11.177043 35 H 7.467705 6.944346 6.606670 5.430440 10.758911 36 H 6.030852 4.880481 4.037370 2.570291 9.725804 37 H 10.054603 8.034041 8.076844 3.349663 7.731534 38 H 11.850377 9.953024 9.787399 4.090931 5.633239 39 H 13.950839 12.179310 11.880602 5.838994 3.490920 40 H 12.497827 11.280317 10.588992 4.861907 3.493138 41 H 10.078881 8.807524 8.150677 2.478408 5.649737 42 H 3.933203 3.307506 2.068397 4.962391 12.159554 43 H 4.154975 2.793122 2.085035 5.130888 12.479390 11 12 13 14 15 11 C 0.000000 12 C 2.092157 0.000000 13 C 3.480992 2.537418 0.000000 14 C 4.057254 3.614916 1.517758 0.000000 15 C 4.662027 4.124688 2.691161 1.570681 0.000000 16 C 5.049699 5.043633 3.894448 2.590593 1.479807 17 C 5.782858 5.747654 4.992586 3.828015 2.451823 18 C 6.360012 5.892205 5.311072 4.373047 2.813283 19 C 5.837617 4.978859 4.516245 3.893485 2.433466 20 C 4.888980 3.912943 3.184986 2.686305 1.470031 21 C 5.479268 4.794440 2.598793 1.469543 1.584042 22 C 6.612155 6.178155 3.885783 2.621241 2.680530 23 C 8.507216 8.408625 6.088449 4.794682 4.887633 24 C 8.798053 8.382194 6.045982 4.836342 4.719528 25 C 10.197214 9.653528 7.328638 6.190763 5.947852 26 C 11.284954 10.870360 8.493529 7.334539 7.187523 27 C 12.576112 12.063386 9.702484 8.585474 8.354982 28 C 12.883693 12.173562 9.895955 8.853016 8.476659 29 C 11.951615 11.107637 8.922965 7.939290 7.462639 30 C 10.587680 9.804363 7.595619 6.570098 6.132442 31 C 14.279848 13.510302 11.257047 10.248049 9.831871 32 H 1.080203 3.136216 4.463174 4.873809 5.430826 33 H 3.150208 1.079563 2.876744 4.063643 4.431570 34 H 5.116943 5.456679 4.160554 2.759515 2.219742 35 H 7.420904 6.942982 6.348358 5.372670 3.805409 36 H 5.952779 4.892965 2.757006 2.178426 2.211830 37 H 9.280725 9.332501 7.031593 5.735940 5.864775 38 H 11.217747 10.982131 8.579944 7.388734 7.383734 39 H 13.428848 12.998977 10.608291 9.477517 9.304193 40 H 12.375972 11.388674 9.316595 8.419484 7.843586 41 H 9.910720 8.999253 6.899722 5.948127 5.403772 42 H 4.145440 2.666268 1.086398 2.176399 2.905381 43 H 3.904061 3.175190 1.093001 2.120648 3.560888 16 17 18 19 20 16 C 0.000000 17 C 1.346399 0.000000 18 C 2.412866 1.449183 0.000000 19 C 2.772654 2.381075 1.350117 0.000000 20 C 2.440518 2.730526 2.350615 1.335755 0.000000 21 C 2.639627 3.732615 4.054887 3.638282 2.644946 22 C 3.100811 4.135043 4.640634 4.577991 3.861021 23 C 4.748712 5.590548 6.309165 6.614989 6.126468 24 C 4.819428 5.536540 5.946608 6.131935 5.729621 25 C 6.056297 6.587514 6.803185 7.013455 6.773111 26 C 7.171255 7.702879 8.028467 8.334852 8.100392 27 C 8.360193 8.780015 8.970064 9.279175 9.146574 28 C 8.592742 8.894574 8.856684 9.087390 9.061570 29 C 7.696616 7.957929 7.771164 7.899583 7.904225 30 C 6.388225 6.754438 6.668298 6.773056 6.673035 31 C 9.949554 10.175148 10.051634 10.286483 10.334599 32 H 5.578496 6.238012 6.942807 6.575175 5.731856 33 H 5.522815 6.137541 6.035465 4.945709 3.930624 34 H 1.082034 2.111733 3.398041 3.854522 3.429476 35 H 3.307181 2.186105 1.088457 2.159849 3.326935 36 H 3.478971 4.385716 4.370511 3.695247 2.711676 37 H 5.577227 6.363940 7.170102 7.581711 7.136643 38 H 7.269944 7.892120 8.399009 8.758016 8.443325 39 H 9.244579 9.674333 9.935607 10.295109 10.154436 40 H 8.157131 8.315529 7.942096 7.995347 8.094804 41 H 5.797221 6.124515 5.883774 5.863683 5.783304 42 H 4.304753 5.247014 5.269380 4.266093 2.962125 43 H 4.680918 5.880298 6.294737 5.549959 4.219309 21 22 23 24 25 21 C 0.000000 22 C 1.477153 0.000000 23 C 3.889246 2.423875 0.000000 24 C 3.612191 2.217251 1.367359 0.000000 25 C 4.863770 3.588606 2.539929 1.475897 0.000000 26 C 6.093499 4.721502 3.029759 2.508580 1.400429 27 C 7.278759 5.973956 4.411035 3.779783 2.421913 28 C 7.450191 6.309385 5.210518 4.270783 2.795020 29 C 6.490095 5.520762 4.950569 3.765075 2.421810 30 C 5.130566 4.135887 3.768301 2.485931 1.399889 31 C 8.828366 7.727490 6.621907 5.706215 4.230465 32 H 6.304974 7.325803 9.050345 9.461560 10.889508 33 H 5.010978 6.462663 8.797739 8.609904 9.786116 34 H 2.962567 3.079908 4.316046 4.690178 6.019539 35 H 4.885563 5.277312 6.696190 6.245420 6.910466 36 H 1.085143 2.128390 4.478822 3.909781 4.946444 37 H 4.932024 3.482960 1.080076 2.210874 2.943505 38 H 6.288639 4.841018 2.738707 2.738052 2.162304 39 H 8.220193 6.865899 5.072834 4.653786 3.404691 40 H 6.950830 6.156490 5.889949 4.632648 3.404650 41 H 4.480485 3.741654 4.033840 2.677736 2.146991 42 H 2.758372 4.154022 6.488017 6.216874 7.367278 43 H 3.076813 4.111411 6.090103 6.144407 7.429997 26 27 28 29 30 26 C 0.000000 27 C 1.385499 0.000000 28 C 2.408199 1.399635 0.000000 29 C 2.787589 2.425000 1.399016 0.000000 30 C 2.412719 2.787793 2.408279 1.386057 0.000000 31 C 3.720289 2.454083 1.435446 2.454699 3.721193 32 H 11.919406 13.236854 13.612960 12.730826 11.357104 33 H 11.056832 12.181257 12.176306 11.041186 9.793319 34 H 6.990255 8.252193 8.658473 7.906329 6.579246 35 H 8.089240 8.909461 8.703621 7.627902 6.657788 36 H 6.250213 7.318796 7.318952 6.247402 4.960176 37 H 2.923915 4.254136 5.283867 5.303706 4.304037 38 H 1.084356 2.131403 3.384877 3.871783 3.401476 39 H 2.147077 1.083965 2.156788 3.406799 3.871741 40 H 3.871656 3.406927 2.156191 1.084074 2.147689 41 H 3.391951 3.871096 3.392890 2.145205 1.083341 42 H 8.609913 9.730016 9.774221 8.704848 7.438292 43 H 8.498967 9.723566 10.003591 9.119322 7.804299 31 32 33 34 35 31 C 0.000000 32 H 15.022063 0.000000 33 H 13.465066 4.165620 0.000000 34 H 10.046669 5.512306 6.079427 0.000000 35 H 9.808744 7.970353 7.032309 4.190594 0.000000 36 H 8.636663 6.876035 4.876312 3.972012 5.134114 37 H 6.623878 9.745224 9.775794 5.018210 7.497437 38 H 4.583469 11.782912 11.262608 6.929051 8.530670 39 H 2.674934 14.052408 13.153498 9.056168 9.862437 40 H 2.676019 13.196862 11.227975 8.489862 7.721937 41 H 4.597153 10.724823 8.921446 6.142332 5.904553 42 H 11.081850 5.194617 2.573166 4.781403 6.252562 43 H 11.366354 4.810911 3.530145 4.758661 7.315559 36 37 38 39 40 36 H 0.000000 37 H 5.551284 0.000000 38 H 6.588951 2.281071 0.000000 39 H 8.308909 4.708385 2.454778 0.000000 40 H 6.577753 6.321360 4.955820 4.301701 0.000000 41 H 4.180382 4.774911 4.295211 4.955047 2.476678 42 H 2.493519 7.494854 8.824137 10.685843 8.982433 43 H 3.218101 6.969075 8.504719 10.575870 9.574969 41 42 43 41 H 0.000000 42 H 6.643230 0.000000 43 H 7.204026 1.776959 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3249914 0.0642611 0.0618947 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.0082745043 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2862.9741534303 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ 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-94797.chk" B after Tr= -0.000013 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= 36561243. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 764. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 1807 1314. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2292. Iteration 1 A^-1*A deviation from orthogonality is 2.28D-15 for 2506 1732. Error on total polarization charges = 0.00838 SCF Done: E(RwB97XD) = -1754.31092692 A.U. after 4 cycles NFock= 4 Conv=0.58D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001600 -0.000000324 0.000000115 2 9 -0.000000148 -0.000002433 -0.000000157 3 9 -0.000001380 0.000001086 -0.000000049 4 8 0.000001532 0.000000582 0.000000040 5 1 0.000001643 0.000000605 0.000000237 6 7 0.000000394 0.000001822 0.000000121 7 7 0.000001240 0.000001310 0.000000137 8 7 0.000000454 0.000001769 0.000000198 9 7 -0.000000043 0.000000016 -0.000000081 10 7 -0.000001638 -0.000001392 -0.000000190 11 6 0.000001130 0.000001348 0.000000223 12 6 -0.000000005 0.000002045 0.000000064 13 6 0.000000463 0.000001873 0.000000166 14 6 0.000000229 0.000000591 0.000000124 15 6 -0.000000027 0.000000353 0.000000034 16 6 0.000000043 -0.000000831 -0.000000068 17 6 -0.000000492 -0.000001731 -0.000000139 18 6 -0.000001423 -0.000001273 -0.000000196 19 6 -0.000001694 -0.000000543 -0.000000159 20 6 -0.000001266 0.000000196 -0.000000131 21 6 0.000000213 0.000000666 0.000000014 22 6 0.000000446 0.000000173 0.000000083 23 6 0.000001468 -0.000000678 0.000000062 24 6 0.000000443 -0.000000481 0.000000033 25 6 0.000000067 -0.000000629 -0.000000032 26 6 0.000000581 -0.000000965 -0.000000050 27 6 0.000000146 -0.000001111 -0.000000008 28 6 -0.000000820 -0.000001074 -0.000000154 29 6 -0.000001348 -0.000000703 -0.000000124 30 6 -0.000000912 -0.000000568 -0.000000090 31 6 -0.000001228 -0.000001270 -0.000000209 32 1 0.000001621 0.000001075 0.000000197 33 1 -0.000000679 0.000002443 0.000000122 34 1 0.000000850 -0.000001062 0.000000007 35 1 -0.000001959 -0.000001947 -0.000000252 36 1 -0.000000497 0.000001059 0.000000065 37 1 0.000001910 -0.000001035 0.000000091 38 1 0.000001327 -0.000001067 0.000000040 39 1 0.000000567 -0.000001409 -0.000000051 40 1 -0.000002105 -0.000000630 -0.000000203 41 1 -0.000001326 -0.000000269 -0.000000126 42 1 -0.000000301 0.000002114 0.000000101 43 1 0.000000925 0.000002297 0.000000198 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002443 RMS 0.000000965 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000117 RMS 0.000000026 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 92 DE= 0.00D+00 DEPred=-1.70D-11 R=-0.00D+00 Trust test=-0.00D+00 RLast= 9.55D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 0 0 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 -1 0 ITU= 0 -1 0 -1 -1 0 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 ITU= -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 -1 ITU= -1 0 -1 -1 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 1 1 1 1 1 1 1 1 -1 1 0 Eigenvalues --- 0.00191 0.00251 0.00324 0.00967 0.01157 Eigenvalues --- 0.01234 0.01544 0.01590 0.01668 0.01815 Eigenvalues --- 0.01862 0.01971 0.01978 0.02046 0.02102 Eigenvalues --- 0.02114 0.02145 0.02157 0.02164 0.02197 Eigenvalues --- 0.02212 0.02225 0.02252 0.02259 0.02389 Eigenvalues --- 0.02467 0.02526 0.02554 0.02597 0.02786 Eigenvalues --- 0.03195 0.03473 0.05005 0.05379 0.05626 Eigenvalues --- 0.05822 0.06064 0.06547 0.06988 0.07330 Eigenvalues --- 0.07904 0.08245 0.09226 0.10184 0.12163 Eigenvalues --- 0.13081 0.15065 0.15853 0.15909 0.15961 Eigenvalues --- 0.15985 0.16001 0.16010 0.16022 0.16123 Eigenvalues --- 0.16608 0.17766 0.19204 0.20477 0.20821 Eigenvalues --- 0.22029 0.22642 0.22863 0.22970 0.23851 Eigenvalues --- 0.24031 0.24288 0.24629 0.24725 0.25009 Eigenvalues --- 0.25078 0.25502 0.25575 0.26013 0.28145 Eigenvalues --- 0.29311 0.30044 0.30444 0.30980 0.32401 Eigenvalues --- 0.33266 0.34089 0.34370 0.34819 0.34997 Eigenvalues --- 0.35155 0.35189 0.35281 0.35386 0.35415 Eigenvalues --- 0.35445 0.35456 0.35620 0.35699 0.35786 Eigenvalues --- 0.35999 0.36200 0.36872 0.40487 0.41988 Eigenvalues --- 0.42293 0.42562 0.44245 0.45831 0.46612 Eigenvalues --- 0.46633 0.47863 0.48247 0.49092 0.50381 Eigenvalues --- 0.50941 0.51287 0.51911 0.52403 0.53513 Eigenvalues --- 0.54824 0.56488 0.56856 0.58183 0.61306 Eigenvalues --- 0.64614 0.68382 1.28438 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 92 91 90 89 88 87 86 85 84 83 RFO step: Lambda=-8.68152126D-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= 1.90717507D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001540 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29304 0.00000 0.00000 0.00000 0.00000 3.29304 R2 3.24018 -0.00000 0.00000 -0.00000 -0.00000 3.24018 R3 2.53678 -0.00000 0.00000 -0.00000 -0.00000 2.53678 R4 2.55221 -0.00000 0.00000 -0.00000 -0.00000 2.55221 R5 1.84800 -0.00000 0.00000 -0.00000 -0.00000 1.84800 R6 2.60080 -0.00000 0.00000 -0.00000 -0.00000 2.60080 R7 2.55997 0.00000 0.00000 0.00000 0.00000 2.55997 R8 2.49910 -0.00000 0.00000 -0.00000 -0.00000 2.49910 R9 2.55995 0.00000 0.00000 -0.00000 -0.00000 2.55995 R10 2.49648 -0.00000 0.00000 -0.00000 -0.00000 2.49648 R11 2.53354 0.00000 0.00000 0.00000 0.00000 2.53354 R12 2.74557 -0.00000 0.00000 0.00000 0.00000 2.74557 R13 2.45942 -0.00000 0.00000 -0.00000 -0.00000 2.45942 R14 2.60205 0.00000 0.00000 0.00000 0.00000 2.60205 R15 2.19169 0.00000 0.00000 0.00000 0.00000 2.19169 R16 2.04129 -0.00000 0.00000 -0.00000 -0.00000 2.04129 R17 2.04008 0.00000 0.00000 0.00000 0.00000 2.04008 R18 2.86815 0.00000 0.00000 0.00000 0.00000 2.86815 R19 2.05300 0.00000 0.00000 0.00000 0.00000 2.05300 R20 2.06547 -0.00000 0.00000 0.00000 0.00000 2.06547 R21 2.96816 0.00000 0.00000 -0.00000 -0.00000 2.96815 R22 2.77703 -0.00000 0.00000 0.00000 0.00000 2.77703 R23 2.79643 0.00000 0.00000 0.00000 0.00000 2.79643 R24 2.77796 -0.00000 0.00000 0.00000 0.00000 2.77796 R25 2.99341 0.00000 0.00000 -0.00000 -0.00000 2.99340 R26 2.54433 -0.00000 0.00000 -0.00000 -0.00000 2.54433 R27 2.04475 0.00000 0.00000 0.00000 0.00000 2.04475 R28 2.73856 0.00000 0.00000 0.00000 0.00000 2.73856 R29 2.55135 -0.00000 0.00000 -0.00000 -0.00000 2.55135 R30 2.05689 0.00000 0.00000 0.00000 0.00000 2.05689 R31 2.52421 -0.00000 0.00000 -0.00000 -0.00000 2.52421 R32 2.79141 0.00000 0.00000 0.00000 0.00000 2.79141 R33 2.05062 -0.00000 0.00000 -0.00000 -0.00000 2.05062 R34 2.58393 -0.00000 0.00000 -0.00000 -0.00000 2.58393 R35 2.04105 0.00000 0.00000 0.00000 0.00000 2.04105 R36 2.78904 -0.00000 0.00000 -0.00000 -0.00000 2.78904 R37 2.64643 -0.00000 0.00000 -0.00000 -0.00000 2.64643 R38 2.64541 -0.00000 0.00000 -0.00000 -0.00000 2.64541 R39 2.61821 0.00000 0.00000 0.00000 0.00000 2.61821 R40 2.04914 0.00000 0.00000 0.00000 0.00000 2.04914 R41 2.64493 -0.00000 0.00000 -0.00000 -0.00000 2.64493 R42 2.04840 -0.00000 0.00000 -0.00000 -0.00000 2.04840 R43 2.64376 -0.00000 0.00000 -0.00000 -0.00000 2.64376 R44 2.71260 -0.00000 0.00000 -0.00000 -0.00000 2.71260 R45 2.61927 0.00000 0.00000 -0.00000 -0.00000 2.61927 R46 2.04860 -0.00000 0.00000 -0.00000 -0.00000 2.04860 R47 2.04722 0.00000 0.00000 0.00000 0.00000 2.04722 A1 1.55382 -0.00000 0.00000 -0.00000 -0.00000 1.55382 A2 1.86579 0.00000 0.00000 -0.00000 -0.00000 1.86579 A3 1.79398 -0.00000 0.00000 -0.00000 -0.00000 1.79398 A4 1.79334 -0.00000 0.00000 0.00000 0.00000 1.79334 A5 1.90975 -0.00000 0.00000 -0.00000 -0.00000 1.90975 A6 2.09552 -0.00000 0.00000 0.00000 0.00000 2.09552 A7 2.27767 0.00000 0.00000 -0.00000 -0.00000 2.27767 A8 1.94989 -0.00000 0.00000 -0.00000 -0.00000 1.94989 A9 2.00092 0.00000 0.00000 0.00000 0.00000 2.00092 A10 2.15845 -0.00000 0.00000 0.00000 0.00000 2.15845 A11 2.12382 -0.00000 0.00000 -0.00000 -0.00000 2.12382 A12 1.92676 -0.00000 0.00000 0.00000 0.00000 1.92676 A13 2.21229 0.00000 0.00000 0.00000 0.00000 2.21229 A14 2.14413 -0.00000 0.00000 -0.00000 -0.00000 2.14413 A15 1.92572 -0.00000 0.00000 0.00000 0.00000 1.92572 A16 1.88882 -0.00000 0.00000 -0.00000 -0.00000 1.88882 A17 1.90501 -0.00000 0.00000 -0.00000 -0.00000 1.90501 A18 1.96050 0.00000 0.00000 -0.00000 -0.00000 1.96050 A19 1.87661 -0.00000 0.00000 0.00000 0.00000 1.87661 A20 1.90664 0.00000 0.00000 -0.00000 -0.00000 1.90664 A21 1.97503 -0.00000 0.00000 0.00000 0.00000 1.97503 A22 2.00789 0.00000 0.00000 0.00000 0.00000 2.00789 A23 2.00664 0.00000 0.00000 0.00000 0.00000 2.00664 A24 2.11579 -0.00000 0.00000 -0.00000 -0.00000 2.11579 A25 2.11004 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2.09820 A44 2.19272 -0.00000 0.00000 -0.00000 -0.00000 2.19272 A45 2.02819 0.00000 0.00000 0.00000 0.00000 2.02819 A46 2.13288 0.00000 0.00000 -0.00000 -0.00000 2.13288 A47 1.92906 -0.00000 0.00000 0.00000 0.00000 1.92906 A48 1.94456 0.00000 0.00000 0.00000 0.00000 1.94456 A49 1.99223 -0.00000 0.00000 0.00000 0.00000 1.99223 A50 2.19576 -0.00000 0.00000 -0.00000 -0.00000 2.19576 A51 2.09509 0.00000 0.00000 0.00000 0.00000 2.09509 A52 1.93201 0.00000 0.00000 0.00000 0.00000 1.93201 A53 2.10273 0.00000 0.00000 0.00000 0.00000 2.10273 A54 2.24839 -0.00000 0.00000 -0.00000 -0.00000 2.24839 A55 1.99678 -0.00000 0.00000 0.00000 0.00000 1.99678 A56 2.07776 0.00000 0.00000 0.00000 0.00000 2.07776 A57 2.20861 -0.00000 0.00000 -0.00000 -0.00000 2.20861 A58 2.11876 -0.00000 0.00000 -0.00000 -0.00000 2.11876 A59 2.08765 0.00000 0.00000 0.00000 0.00000 2.08765 A60 2.07678 -0.00000 0.00000 0.00000 0.00000 2.07678 A61 2.10771 -0.00000 0.00000 -0.00000 -0.00000 2.10771 A62 2.10200 0.00000 0.00000 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-2.58445 D41 2.44868 0.00000 0.00000 0.00001 0.00001 2.44868 D42 -0.10131 0.00000 0.00000 0.00001 0.00001 -0.10131 D43 0.07858 -0.00000 0.00000 -0.00000 -0.00000 0.07858 D44 2.67211 -0.00000 0.00000 -0.00000 -0.00000 2.67211 D45 -2.39380 0.00000 0.00000 -0.00000 -0.00000 -2.39380 D46 0.19974 -0.00000 0.00000 -0.00000 -0.00000 0.19973 D47 -2.89633 -0.00000 0.00000 -0.00000 -0.00000 -2.89633 D48 0.26216 -0.00000 0.00000 -0.00000 -0.00000 0.26216 D49 -0.27479 -0.00000 0.00000 -0.00000 -0.00000 -0.27479 D50 2.88369 -0.00000 0.00000 -0.00000 -0.00000 2.88369 D51 2.28131 0.00000 0.00000 -0.00000 -0.00000 2.28131 D52 -0.84339 0.00000 0.00000 -0.00000 -0.00000 -0.84339 D53 0.05889 -0.00000 0.00000 0.00001 0.00001 0.05889 D54 3.08812 -0.00000 0.00000 0.00000 0.00000 3.08812 D55 -2.51433 0.00000 0.00000 0.00001 0.00001 -2.51433 D56 0.51490 0.00000 0.00000 0.00000 0.00000 0.51490 D57 1.21944 0.00000 0.00000 0.00001 0.00001 1.21945 D58 -2.03451 0.00000 0.00000 0.00001 0.00001 -2.03451 D59 -0.22433 0.00000 0.00000 0.00000 0.00000 -0.22433 D60 -2.56578 -0.00000 0.00000 0.00000 0.00000 -2.56577 D61 2.28271 0.00000 0.00000 0.00000 0.00000 2.28271 D62 -0.05874 -0.00000 0.00000 0.00000 0.00000 -0.05874 D63 3.13203 0.00000 0.00000 0.00000 0.00000 3.13203 D64 -0.20394 -0.00000 0.00000 0.00000 0.00000 -0.20394 D65 -0.02665 -0.00000 0.00000 -0.00000 -0.00000 -0.02665 D66 2.92057 -0.00000 0.00000 -0.00000 -0.00000 2.92057 D67 -2.83768 0.00000 0.00000 0.00000 0.00000 -2.83768 D68 0.48450 0.00000 0.00000 0.00000 0.00000 0.48450 D69 0.49456 0.00000 0.00000 0.00000 0.00000 0.49456 D70 -2.46645 0.00000 0.00000 0.00000 0.00000 -2.46644 D71 -0.25981 -0.00000 0.00000 -0.00000 -0.00000 -0.25981 D72 2.68904 -0.00000 0.00000 -0.00000 -0.00000 2.68904 D73 2.77082 -0.00000 0.00000 -0.00000 -0.00000 2.77082 D74 -0.25483 -0.00000 0.00000 -0.00000 -0.00000 -0.25483 D75 -0.06914 0.00000 0.00000 0.00002 0.00002 -0.06912 D76 3.05653 0.00000 0.00000 0.00001 0.00001 3.05654 D77 1.26324 0.00000 0.00000 0.00001 0.00001 1.26325 D78 -1.89428 0.00000 0.00000 0.00001 0.00001 -1.89426 D79 -2.68466 0.00000 0.00000 0.00002 0.00002 -2.68464 D80 0.44101 0.00000 0.00000 0.00001 0.00001 0.44102 D81 0.00826 -0.00000 0.00000 -0.00000 -0.00000 0.00825 D82 3.13969 0.00000 0.00000 -0.00000 -0.00000 3.13969 D83 -3.12139 0.00000 0.00000 0.00000 0.00000 -3.12139 D84 0.01005 0.00000 0.00000 0.00000 0.00000 0.01005 D85 -2.95310 0.00000 0.00000 0.00001 0.00001 -2.95310 D86 0.18895 0.00000 0.00000 0.00001 0.00001 0.18896 D87 0.19907 -0.00000 0.00000 0.00001 0.00001 0.19907 D88 -2.94206 -0.00000 0.00000 0.00001 0.00001 -2.94206 D89 -3.13228 -0.00000 0.00000 -0.00000 -0.00000 -3.13228 D90 0.02182 -0.00000 0.00000 0.00000 0.00000 0.02182 D91 0.00885 -0.00000 0.00000 -0.00000 -0.00000 0.00885 D92 -3.12023 -0.00000 0.00000 0.00000 0.00000 -3.12023 D93 3.13425 0.00000 0.00000 0.00000 0.00000 3.13425 D94 -0.00632 0.00000 0.00000 0.00000 0.00000 -0.00632 D95 -0.00689 0.00000 0.00000 -0.00000 -0.00000 -0.00689 D96 3.13573 0.00000 0.00000 0.00000 0.00000 3.13573 D97 -0.00478 0.00000 0.00000 0.00000 0.00000 -0.00478 D98 -3.14010 0.00000 0.00000 0.00000 0.00000 -3.14010 D99 3.12451 -0.00000 0.00000 -0.00000 -0.00000 3.12451 D100 -0.01082 -0.00000 0.00000 -0.00000 -0.00000 -0.01082 D101 -0.00135 0.00000 0.00000 0.00000 0.00000 -0.00135 D102 -3.13954 0.00000 0.00000 0.00000 0.00000 -3.13954 D103 3.13399 0.00000 0.00000 -0.00000 -0.00000 3.13399 D104 -0.00420 0.00000 0.00000 -0.00000 -0.00000 -0.00420 D105 0.00328 -0.00000 0.00000 -0.00000 -0.00000 0.00328 D106 -3.14003 -0.00000 0.00000 -0.00000 -0.00000 -3.14003 D107 3.14146 -0.00000 0.00000 -0.00000 -0.00000 3.14146 D108 -0.00185 -0.00000 0.00000 -0.00000 -0.00000 -0.00185 D109 0.00090 0.00000 0.00000 0.00000 0.00000 0.00090 D110 3.14146 -0.00000 0.00000 0.00000 0.00000 3.14146 D111 -3.13897 0.00000 0.00000 0.00000 0.00000 -3.13897 D112 0.00159 -0.00000 0.00000 0.00000 0.00000 0.00159 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 0.000015 0.000004 NO Predicted change in Energy=-3.230696D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.698649 5.255607 7.297036 2 9 0 -1.098347 8.020889 3.889259 3 9 0 3.916403 9.708272 4.006338 4 8 0 3.114784 5.639112 4.848440 5 1 0 3.293415 5.419490 3.912396 6 7 0 5.245565 7.458528 0.932347 7 7 0 4.379154 6.034006 2.446605 8 7 0 4.970319 7.082080 3.068852 9 7 0 2.057551 7.509880 8.469821 10 7 0 -0.507730 9.397701 15.390469 11 6 0 4.568118 6.309408 1.168442 12 6 0 5.475835 7.918184 2.150793 13 6 0 4.955346 7.170353 4.518985 14 6 0 3.553390 6.928327 5.047693 15 6 0 2.441484 8.032682 4.942337 16 6 0 1.081358 7.560699 4.600107 17 6 0 0.136004 8.437695 4.212840 18 6 0 0.376386 9.857412 4.376392 19 6 0 1.664968 10.258640 4.339108 20 6 0 2.680466 9.398548 4.454187 21 6 0 3.101087 7.551025 6.299583 22 6 0 2.320470 6.882256 7.360416 23 6 0 1.044229 5.475807 8.866497 24 6 0 1.333880 6.725482 9.339876 25 6 0 0.939466 7.282817 10.648344 26 6 0 0.403402 6.470792 11.655544 27 6 0 0.027344 7.009765 12.875256 28 6 0 0.189737 8.380490 13.107034 29 6 0 0.730848 9.201250 12.111647 30 6 0 1.101364 8.651354 10.894484 31 6 0 -0.195990 8.943287 14.369958 32 1 0 4.204397 5.657436 0.387752 33 1 0 5.989674 8.831464 2.410305 34 1 0 0.851255 6.506419 4.679754 35 1 0 -0.454224 10.488472 4.687180 36 1 0 3.741228 8.326378 6.707727 37 1 0 0.481650 4.685465 9.341290 38 1 0 0.286180 5.404478 11.497236 39 1 0 -0.385510 6.374020 13.650084 40 1 0 0.857219 10.262461 12.293516 41 1 0 1.520951 9.280578 10.118822 42 1 0 5.341391 8.145035 4.803989 43 1 0 5.601834 6.391951 4.932259 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.204125 0.000000 3 F 5.964340 5.292323 0.000000 4 O 2.854494 4.933899 4.231996 0.000000 5 H 3.745121 5.104448 4.334812 0.977917 0.000000 6 N 7.612013 7.021738 4.034531 4.815214 4.104784 7 N 5.596222 6.002664 4.018350 2.742879 1.924838 8 N 5.649546 6.195413 2.981025 2.948237 2.507544 9 N 2.566316 5.585909 5.311398 4.210928 5.164031 10 N 9.355677 11.598374 12.217522 11.763671 12.728748 11 C 6.848651 6.514663 4.475563 4.012962 3.153744 12 C 6.916666 6.800932 3.013186 4.248062 3.756284 13 C 4.689339 6.145500 2.789846 2.416797 2.489073 14 C 3.361191 4.916739 2.990701 1.376282 1.906063 15 C 3.715987 3.693172 2.420554 2.488238 2.935190 16 C 3.601101 2.338417 3.605844 2.808734 3.154508 17 C 4.698915 1.342407 3.993548 4.136324 4.378250 18 C 5.608489 2.405194 3.562429 5.051307 5.330995 19 C 5.812126 3.584104 2.341495 4.868411 5.123602 20 C 5.119542 4.061591 1.350569 3.804921 4.062283 21 C 2.868918 4.864739 3.252296 2.400294 3.206103 22 C 1.742603 5.003372 4.667249 2.913136 3.869774 23 C 1.714631 5.986733 7.055798 4.523123 5.441059 24 C 2.542986 6.107621 6.634236 4.952253 5.916328 25 C 3.989636 7.098075 7.672107 6.408795 7.374690 26 C 4.706477 8.060598 9.018470 7.374276 8.331492 27 C 6.081682 9.112502 10.053080 8.708659 9.671042 28 C 6.767405 9.314282 9.923392 9.180164 10.146019 29 C 6.299619 8.505697 8.723580 8.433631 9.385956 30 C 4.982918 7.369491 7.515855 7.048553 7.999974 31 C 8.198467 10.559836 11.175939 10.608398 11.573837 32 H 7.360601 6.779790 5.439336 4.591876 3.648235 33 H 7.421576 7.285903 2.759450 4.939697 4.600832 34 H 3.022048 2.592190 4.483356 2.429864 2.781079 35 H 6.231299 2.672179 4.491618 6.023297 6.351352 36 H 3.734843 5.608795 3.039379 3.327278 4.057636 37 H 2.446451 6.583775 8.092455 5.294199 6.157736 38 H 4.433837 8.163568 9.370951 7.229283 8.159258 39 H 6.779069 9.924416 11.073642 9.500583 10.453143 40 H 7.123300 8.915180 8.851162 9.049924 9.981613 41 H 4.918784 6.874227 6.579025 6.601325 7.521260 42 H 5.275760 6.505564 2.260653 3.352521 3.523880 43 H 4.703011 6.973788 3.833535 2.599848 2.704551 6 7 8 9 10 6 N 0.000000 7 N 2.252311 0.000000 8 N 2.186807 1.354668 0.000000 9 N 8.184106 6.621720 6.151236 0.000000 10 N 15.681138 14.238669 13.681863 7.618392 0.000000 11 C 1.354677 1.321081 2.090537 7.813720 15.413236 12 C 1.322467 2.200077 1.340690 7.195936 14.604144 13 C 3.609881 2.432702 1.452894 4.911375 12.369133 14 C 4.481143 2.871821 2.438676 3.779775 11.382597 15 C 4.926717 3.738710 3.287643 3.586624 10.941874 16 C 5.550092 4.224195 4.206879 3.991269 11.060366 17 C 6.150448 5.186678 5.149466 4.761835 11.237232 18 C 6.428452 5.862138 5.524161 5.009330 11.059064 19 C 5.680433 5.366182 4.757040 4.977208 11.295770 20 C 4.769357 4.270371 3.539577 4.481117 11.391526 21 C 5.780533 4.333618 3.761856 2.408442 9.953792 22 C 7.085784 5.394743 5.047688 1.301468 8.877383 23 C 9.194190 7.255916 7.183800 2.306865 7.768658 24 C 9.301891 7.567630 7.257864 1.376944 6.866000 25 C 10.628920 8.981064 8.587012 2.459193 5.390256 26 C 11.807163 10.040017 9.744828 3.736943 4.831834 27 C 13.040869 11.342271 10.981975 4.876444 3.509251 28 C 13.214931 11.691960 11.193968 5.074488 2.595237 29 C 12.181809 10.805304 10.209610 4.228920 3.510462 30 C 10.855478 9.431918 8.869721 2.845390 4.833229 31 C 14.573415 13.098176 12.564627 6.476474 1.159791 32 H 2.150476 2.100290 3.131220 8.565065 16.164010 33 H 2.150119 3.228136 2.129111 7.343426 14.526580 34 H 5.853164 4.201929 4.460166 4.102035 11.177019 35 H 7.467725 6.944349 6.606675 5.430415 10.758859 36 H 6.030855 4.880480 4.037370 2.570294 9.725810 37 H 10.054605 8.034039 8.076843 3.349663 7.731533 38 H 11.850379 9.953023 9.787398 4.090930 5.633239 39 H 13.950842 12.179310 11.880603 5.838994 3.490920 40 H 12.497831 11.280316 10.588997 4.861908 3.493138 41 H 10.078885 8.807523 8.150681 2.478410 5.649737 42 H 3.933202 3.307506 2.068397 4.962394 12.159562 43 H 4.154973 2.793124 2.085035 5.130892 12.479402 11 12 13 14 15 11 C 0.000000 12 C 2.092157 0.000000 13 C 3.480992 2.537418 0.000000 14 C 4.057256 3.614919 1.517758 0.000000 15 C 4.662031 4.124695 2.691160 1.570680 0.000000 16 C 5.049708 5.043645 3.894449 2.590593 1.479808 17 C 5.782871 5.747671 4.992588 3.828015 2.451823 18 C 6.360023 5.892221 5.311073 4.373047 2.813283 19 C 5.837622 4.978871 4.516244 3.893484 2.433465 20 C 4.888981 3.912951 3.184985 2.686305 1.470031 21 C 5.479270 4.794444 2.598792 1.469544 1.584041 22 C 6.612157 6.178159 3.885782 2.621240 2.680528 23 C 8.507216 8.408627 6.088447 4.794681 4.887633 24 C 8.798053 8.382198 6.045984 4.836342 4.719524 25 C 10.197214 9.653533 7.328641 6.190763 5.947846 26 C 11.284955 10.870364 8.493530 7.334538 7.187518 27 C 12.576113 12.063390 9.702487 8.585474 8.354976 28 C 12.883694 12.173568 9.895961 8.853017 8.476650 29 C 11.951615 11.107644 8.922972 7.939292 7.462628 30 C 10.587680 9.804369 7.595626 6.570100 6.132432 31 C 14.279848 13.510308 11.257053 10.248051 9.831862 32 H 1.080203 3.136216 4.463174 4.873810 5.430829 33 H 3.150208 1.079563 2.876743 4.063647 4.431579 34 H 5.116952 5.456690 4.160555 2.759514 2.219742 35 H 7.420917 6.942998 6.348358 5.372669 3.805408 36 H 5.952780 4.892967 2.757004 2.178427 2.211831 37 H 9.280725 9.332503 7.031590 5.735939 5.864776 38 H 11.217748 10.982132 8.579943 7.388733 7.383732 39 H 13.428849 12.998981 10.608292 9.477517 9.304188 40 H 12.375972 11.388682 9.316605 8.419486 7.843574 41 H 9.910720 8.999261 6.899731 5.948129 5.403759 42 H 4.145440 2.666268 1.086398 2.176399 2.905378 43 H 3.904061 3.175187 1.093001 2.120648 3.560887 16 17 18 19 20 16 C 0.000000 17 C 1.346399 0.000000 18 C 2.412866 1.449183 0.000000 19 C 2.772653 2.381075 1.350117 0.000000 20 C 2.440518 2.730526 2.350615 1.335754 0.000000 21 C 2.639625 3.732613 4.054884 3.638281 2.644948 22 C 3.100805 4.135035 4.640627 4.577987 3.861022 23 C 4.748709 5.590543 6.309161 6.614988 6.126470 24 C 4.819416 5.536522 5.946592 6.131926 5.729619 25 C 6.056280 6.587488 6.803159 7.013440 6.773107 26 C 7.171242 7.702859 8.028448 8.334841 8.100390 27 C 8.360177 8.779991 8.970039 9.279161 9.146570 28 C 8.592721 8.894540 8.856649 9.087369 9.061563 29 C 7.696590 7.957889 7.771123 7.899558 7.904215 30 C 6.388201 6.754401 6.668259 6.773033 6.673026 31 C 9.949531 10.175111 10.051597 10.286461 10.334591 32 H 5.578505 6.238025 6.942818 6.575180 5.731856 33 H 5.522829 6.137560 6.035484 4.945725 3.930635 34 H 1.082034 2.111733 3.398041 3.854521 3.429475 35 H 3.307181 2.186105 1.088457 2.159849 3.326936 36 H 3.478971 4.385715 4.370509 3.695248 2.711680 37 H 5.577225 6.363937 7.170100 7.581712 7.136646 38 H 7.269938 7.892109 8.398999 8.758011 8.443325 39 H 9.244566 9.674312 9.935586 10.295097 10.154433 40 H 8.157102 8.315483 7.942048 7.995317 8.094792 41 H 5.797192 6.124471 5.883728 5.863654 5.783293 42 H 4.304752 5.247014 5.269378 4.266091 2.962124 43 H 4.680919 5.880300 6.294737 5.549958 4.219309 21 22 23 24 25 21 C 0.000000 22 C 1.477153 0.000000 23 C 3.889247 2.423875 0.000000 24 C 3.612191 2.217251 1.367359 0.000000 25 C 4.863770 3.588606 2.539929 1.475897 0.000000 26 C 6.093498 4.721501 3.029759 2.508580 1.400429 27 C 7.278759 5.973955 4.411035 3.779783 2.421913 28 C 7.450191 6.309385 5.210517 4.270783 2.795020 29 C 6.490097 5.520763 4.950569 3.765075 2.421810 30 C 5.130568 4.135887 3.768301 2.485931 1.399889 31 C 8.828367 7.727490 6.621907 5.706215 4.230465 32 H 6.304975 7.325804 9.050346 9.461559 10.889507 33 H 5.010982 6.462667 8.797742 8.609909 9.786122 34 H 2.962565 3.079902 4.316041 4.690165 6.019521 35 H 4.885558 5.277302 6.696183 6.245398 6.910433 36 H 1.085143 2.128390 4.478822 3.909783 4.946448 37 H 4.932025 3.482960 1.080076 2.210874 2.943505 38 H 6.288637 4.841017 2.738707 2.738052 2.162304 39 H 8.220193 6.865898 5.072835 4.653786 3.404691 40 H 6.950832 6.156490 5.889949 4.632648 3.404650 41 H 4.480487 3.741655 4.033840 2.677736 2.146991 42 H 2.758371 4.154021 6.488015 6.216876 7.367282 43 H 3.076810 4.111410 6.090100 6.144409 7.430003 26 27 28 29 30 26 C 0.000000 27 C 1.385499 0.000000 28 C 2.408199 1.399635 0.000000 29 C 2.787589 2.425000 1.399015 0.000000 30 C 2.412719 2.787793 2.408279 1.386057 0.000000 31 C 3.720289 2.454083 1.435446 2.454699 3.721193 32 H 11.919406 13.236854 13.612958 12.730823 11.357102 33 H 11.056837 12.181262 12.176315 11.041196 9.793329 34 H 6.990242 8.252177 8.658452 7.906304 6.579222 35 H 8.089214 8.909428 8.703575 7.627847 6.657738 36 H 6.250214 7.318799 7.318957 6.247410 4.960184 37 H 2.923916 4.254136 5.283866 5.303705 4.304036 38 H 1.084356 2.131403 3.384877 3.871783 3.401476 39 H 2.147077 1.083965 2.156788 3.406799 3.871741 40 H 3.871656 3.406927 2.156191 1.084074 2.147689 41 H 3.391951 3.871096 3.392890 2.145205 1.083341 42 H 8.609914 9.730019 9.774227 8.704858 7.438300 43 H 8.498969 9.723571 10.003601 9.119335 7.804310 31 32 33 34 35 31 C 0.000000 32 H 15.022061 0.000000 33 H 13.465075 4.165620 0.000000 34 H 10.046646 5.512315 6.079439 0.000000 35 H 9.808694 7.970366 7.032329 4.190594 0.000000 36 H 8.636669 6.876035 4.876316 3.972011 5.134109 37 H 6.623877 9.745225 9.775796 5.018207 7.497433 38 H 4.583469 11.782913 11.262610 6.929044 8.530655 39 H 2.674934 14.052409 13.153503 9.056155 9.862409 40 H 2.676019 13.196859 11.227988 8.489833 7.721873 41 H 4.597153 10.724819 8.921458 6.142305 5.904495 42 H 11.081857 5.194617 2.573165 4.781403 6.252559 43 H 11.366365 4.810913 3.530140 4.758662 7.315558 36 37 38 39 40 36 H 0.000000 37 H 5.551284 0.000000 38 H 6.588949 2.281072 0.000000 39 H 8.308910 4.708385 2.454778 0.000000 40 H 6.577763 6.321359 4.955820 4.301701 0.000000 41 H 4.180394 4.774910 4.295211 4.955047 2.476678 42 H 2.493517 7.494852 8.824135 10.685845 8.982445 43 H 3.218097 6.969070 8.504717 10.575873 9.574985 41 42 43 41 H 0.000000 42 H 6.643242 0.000000 43 H 7.204041 1.776959 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3249919 0.0642612 0.0618947 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.0085782160 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2862.9744571360 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ 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-94797.chk" B after Tr= 0.000005 -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= 36561243. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 3185. Iteration 1 A*A^-1 deviation from orthogonality is 1.93D-15 for 3213 3170. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 3185. Iteration 1 A^-1*A deviation from orthogonality is 2.52D-15 for 3018 2941. Error on total polarization charges = 0.00838 SCF Done: E(RwB97XD) = -1754.31092692 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 0.000001527 -0.000000286 0.000000080 2 9 -0.000000218 -0.000002468 -0.000000208 3 9 -0.000001281 0.000001106 -0.000000008 4 8 0.000001472 0.000000617 0.000000138 5 1 0.000001659 0.000000598 0.000000157 6 7 0.000000332 0.000001887 0.000000092 7 7 0.000001385 0.000001283 0.000000195 8 7 0.000000488 0.000001794 0.000000111 9 7 0.000000089 -0.000000019 0.000000028 10 7 -0.000001605 -0.000001384 -0.000000120 11 6 0.000001115 0.000001295 0.000000203 12 6 -0.000000063 0.000002055 0.000000204 13 6 0.000000403 0.000001829 0.000000115 14 6 0.000000517 0.000000796 0.000000117 15 6 -0.000000297 0.000000102 -0.000000057 16 6 0.000000161 -0.000000891 0.000000031 17 6 -0.000000404 -0.000001487 -0.000000118 18 6 -0.000001564 -0.000001485 -0.000000219 19 6 -0.000001790 -0.000000330 -0.000000206 20 6 -0.000001153 0.000000058 0.000000014 21 6 0.000000080 0.000000604 0.000000036 22 6 0.000000455 0.000000157 0.000000041 23 6 0.000001373 -0.000000689 0.000000031 24 6 0.000000510 -0.000000437 0.000000009 25 6 0.000000048 -0.000000651 -0.000000040 26 6 0.000000523 -0.000000987 0.000000006 27 6 0.000000131 -0.000001015 -0.000000026 28 6 -0.000000830 -0.000000992 -0.000000021 29 6 -0.000001354 -0.000000791 0.000000004 30 6 -0.000000886 -0.000000499 -0.000000081 31 6 -0.000001199 -0.000001365 -0.000000485 32 1 0.000001646 0.000001058 0.000000181 33 1 -0.000000717 0.000002440 0.000000091 34 1 0.000000858 -0.000000999 0.000000001 35 1 -0.000001909 -0.000001951 -0.000000322 36 1 -0.000000513 0.000001094 0.000000023 37 1 0.000001907 -0.000001041 0.000000080 38 1 0.000001273 -0.000001056 0.000000013 39 1 0.000000535 -0.000001410 -0.000000086 40 1 -0.000002035 -0.000000656 -0.000000203 41 1 -0.000001279 -0.000000278 -0.000000121 42 1 -0.000000313 0.000002094 0.000000103 43 1 0.000000922 0.000002296 0.000000214 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002468 RMS 0.000000962 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000313 RMS 0.000000090 Search for a local minimum. Step number 93 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 93 DE= 4.55D-13 DEPred=-3.23D-12 R=-1.41D-01 Trust test=-1.41D-01 RLast= 4.79D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 -1 0 0 0 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 -1 ITU= 0 0 -1 0 -1 -1 0 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 ITU= -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 ITU= -1 -1 0 -1 -1 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 1 1 1 1 1 1 1 1 -1 1 0 Eigenvalues --- 0.00123 0.00197 0.00387 0.00967 0.01152 Eigenvalues --- 0.01246 0.01545 0.01593 0.01669 0.01815 Eigenvalues --- 0.01863 0.01975 0.01985 0.02042 0.02102 Eigenvalues --- 0.02120 0.02150 0.02160 0.02165 0.02197 Eigenvalues --- 0.02213 0.02225 0.02253 0.02259 0.02395 Eigenvalues --- 0.02471 0.02525 0.02538 0.02600 0.02741 Eigenvalues --- 0.03216 0.03482 0.05039 0.05345 0.05678 Eigenvalues --- 0.05904 0.06202 0.06610 0.07216 0.07388 Eigenvalues --- 0.07949 0.08249 0.09239 0.10256 0.12173 Eigenvalues --- 0.13048 0.15194 0.15855 0.15926 0.15970 Eigenvalues --- 0.15986 0.16001 0.16009 0.16030 0.16130 Eigenvalues --- 0.16644 0.17815 0.19215 0.20475 0.20829 Eigenvalues --- 0.22031 0.22746 0.22902 0.23059 0.23858 Eigenvalues --- 0.24038 0.24311 0.24644 0.24763 0.25000 Eigenvalues --- 0.25090 0.25449 0.25519 0.26013 0.28209 Eigenvalues --- 0.29449 0.30168 0.30551 0.31038 0.32449 Eigenvalues --- 0.33262 0.34233 0.34389 0.34860 0.34998 Eigenvalues --- 0.35169 0.35188 0.35282 0.35385 0.35415 Eigenvalues --- 0.35445 0.35463 0.35625 0.35708 0.35787 Eigenvalues --- 0.36000 0.36222 0.36916 0.40641 0.42061 Eigenvalues --- 0.42312 0.42567 0.44499 0.45826 0.46623 Eigenvalues --- 0.46646 0.47892 0.48308 0.49200 0.50419 Eigenvalues --- 0.51007 0.51353 0.52095 0.52441 0.53632 Eigenvalues --- 0.54921 0.56561 0.56889 0.58237 0.61363 Eigenvalues --- 0.64629 0.68577 1.28492 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 93 92 91 90 89 88 87 86 85 84 RFO step: Lambda=-2.09997884D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.13285 0.86715 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001486 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29304 0.00000 -0.00000 0.00000 -0.00000 3.29304 R2 3.24018 0.00000 0.00000 -0.00000 0.00000 3.24018 R3 2.53678 0.00000 0.00000 -0.00000 0.00000 2.53678 R4 2.55221 0.00000 0.00000 -0.00000 0.00000 2.55221 R5 1.84800 0.00000 0.00000 -0.00000 0.00000 1.84800 R6 2.60080 -0.00000 0.00000 0.00000 0.00000 2.60080 R7 2.55997 0.00000 -0.00000 -0.00000 -0.00000 2.55997 R8 2.49910 0.00000 0.00000 -0.00000 0.00000 2.49910 R9 2.55995 -0.00000 0.00000 -0.00000 0.00000 2.55995 R10 2.49648 -0.00000 0.00000 -0.00000 0.00000 2.49648 R11 2.53354 -0.00000 -0.00000 0.00000 0.00000 2.53354 R12 2.74557 -0.00000 -0.00000 0.00000 -0.00000 2.74557 R13 2.45942 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0.02182 -0.00000 -0.00000 -0.00000 -0.00000 0.02182 D91 0.00885 0.00000 0.00000 -0.00000 -0.00000 0.00885 D92 -3.12023 -0.00000 -0.00000 -0.00000 -0.00000 -3.12023 D93 3.13425 0.00000 -0.00000 0.00000 0.00000 3.13425 D94 -0.00632 0.00000 -0.00000 0.00000 0.00000 -0.00632 D95 -0.00689 0.00000 0.00000 0.00000 0.00000 -0.00689 D96 3.13573 -0.00000 -0.00000 0.00000 0.00000 3.13573 D97 -0.00478 -0.00000 -0.00000 0.00000 0.00000 -0.00478 D98 -3.14010 -0.00000 -0.00000 0.00000 -0.00000 -3.14010 D99 3.12451 -0.00000 0.00000 -0.00000 0.00000 3.12451 D100 -0.01082 0.00000 0.00000 0.00000 0.00000 -0.01082 D101 -0.00135 0.00000 -0.00000 0.00000 0.00000 -0.00135 D102 -3.13954 0.00000 -0.00000 0.00000 0.00000 -3.13954 D103 3.13399 0.00000 0.00000 0.00000 0.00000 3.13399 D104 -0.00420 0.00000 0.00000 0.00000 0.00000 -0.00420 D105 0.00328 0.00000 0.00000 -0.00000 -0.00000 0.00328 D106 -3.14003 0.00000 0.00000 -0.00000 -0.00000 -3.14003 D107 3.14146 -0.00000 0.00000 -0.00000 -0.00000 3.14146 D108 -0.00185 0.00000 0.00000 -0.00000 -0.00000 -0.00185 D109 0.00090 -0.00000 -0.00000 -0.00000 -0.00000 0.00090 D110 3.14146 0.00000 -0.00000 0.00000 -0.00000 3.14146 D111 -3.13897 -0.00000 -0.00000 -0.00000 -0.00000 -3.13897 D112 0.00159 0.00000 -0.00000 -0.00000 -0.00000 0.00159 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000068 0.000006 NO RMS Displacement 0.000015 0.000004 NO Predicted change in Energy=-3.051566D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.698629 5.255616 7.297031 2 9 0 -1.098345 8.020873 3.889228 3 9 0 3.916398 9.708276 4.006344 4 8 0 3.114786 5.639114 4.848445 5 1 0 3.293422 5.419490 3.912402 6 7 0 5.245569 7.458530 0.932354 7 7 0 4.379165 6.034005 2.446613 8 7 0 4.970322 7.082083 3.068859 9 7 0 2.057547 7.509882 8.469823 10 7 0 -0.507703 9.397693 15.390484 11 6 0 4.568129 6.309406 1.168450 12 6 0 5.475834 7.918190 2.150800 13 6 0 4.955345 7.170359 4.518991 14 6 0 3.553388 6.928331 5.047696 15 6 0 2.441478 8.032682 4.942332 16 6 0 1.081356 7.560694 4.600094 17 6 0 0.136002 8.437685 4.212818 18 6 0 0.376378 9.857403 4.376368 19 6 0 1.664958 10.258637 4.339092 20 6 0 2.680459 9.398547 4.454182 21 6 0 3.101077 7.551030 6.299582 22 6 0 2.320460 6.882260 7.360415 23 6 0 1.044213 5.475814 8.866493 24 6 0 1.333872 6.725485 9.339876 25 6 0 0.939465 7.282818 10.648347 26 6 0 0.403391 6.470794 11.655542 27 6 0 0.027340 7.009765 12.875257 28 6 0 0.189750 8.380486 13.107043 29 6 0 0.730871 9.201246 12.111660 30 6 0 1.101380 8.651352 10.894494 31 6 0 -0.195970 8.943282 14.369970 32 1 0 4.204413 5.657430 0.387760 33 1 0 5.989667 8.831473 2.410311 34 1 0 0.851256 6.506413 4.679742 35 1 0 -0.454237 10.488461 4.687146 36 1 0 3.741214 8.326387 6.707727 37 1 0 0.481631 4.685473 9.341285 38 1 0 0.286156 5.404483 11.497229 39 1 0 -0.385521 6.374021 13.650083 40 1 0 0.857254 10.262454 12.293536 41 1 0 1.520974 9.280575 10.118835 42 1 0 5.341387 8.145042 4.803995 43 1 0 5.601834 6.391959 4.932269 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.204117 0.000000 3 F 5.964336 5.292324 0.000000 4 O 2.854495 4.933898 4.231997 0.000000 5 H 3.745121 5.104444 4.334815 0.977917 0.000000 6 N 7.612011 7.021722 4.034534 4.815213 4.104783 7 N 5.596223 6.002658 4.018356 2.742880 1.924839 8 N 5.649548 6.195406 2.981028 2.948237 2.507544 9 N 2.566316 5.585930 5.311394 4.210927 5.164031 10 N 9.355677 11.598421 12.217520 11.763671 12.728749 11 C 6.848650 6.514652 4.475569 4.012961 3.153744 12 C 6.916666 6.800919 3.013187 4.248061 3.756283 13 C 4.689343 6.145498 2.789846 2.416797 2.489073 14 C 3.361192 4.916739 2.990700 1.376282 1.906063 15 C 3.715982 3.693171 2.420554 2.488237 2.935190 16 C 3.601094 2.338417 3.605844 2.808733 3.154506 17 C 4.698908 1.342407 3.993549 4.136323 4.378247 18 C 5.608482 2.405194 3.562429 5.051307 5.330993 19 C 5.812121 3.584105 2.341495 4.868411 5.123602 20 C 5.119537 4.061591 1.350569 3.804921 4.062284 21 C 2.868918 4.864741 3.252292 2.400294 3.206102 22 C 1.742603 5.003379 4.667245 2.913136 3.869774 23 C 1.714631 5.986739 7.055794 4.523124 5.441060 24 C 2.542986 6.107641 6.634233 4.952253 5.916328 25 C 3.989636 7.098104 7.672104 6.408795 7.374691 26 C 4.706477 8.060620 9.018467 7.374275 8.331491 27 C 6.081682 9.112531 10.053077 8.708658 9.671042 28 C 6.767405 9.314323 9.923389 9.180163 10.146019 29 C 6.299620 8.505745 8.723578 8.433631 9.385957 30 C 4.982918 7.369535 7.515852 7.048553 7.999975 31 C 8.198467 10.559881 11.175936 10.608397 11.573837 32 H 7.360599 6.779778 5.439343 4.591876 3.648235 33 H 7.421576 7.285889 2.759447 4.939696 4.600831 34 H 3.022041 2.592190 4.483357 2.429863 2.781077 35 H 6.231292 2.672179 4.491618 6.023297 6.351350 36 H 3.734845 5.608797 3.039371 3.327278 4.057636 37 H 2.446451 6.583779 8.092451 5.294199 6.157736 38 H 4.433837 8.163579 9.370947 7.229283 8.159257 39 H 6.779069 9.924441 11.073638 9.500583 10.453142 40 H 7.123300 8.915236 8.851159 9.049923 9.981615 41 H 4.918785 6.874277 6.579022 6.601325 7.521261 42 H 5.275764 6.505564 2.260651 3.352521 3.523880 43 H 4.703018 6.973786 3.833535 2.599848 2.704550 6 7 8 9 10 6 N 0.000000 7 N 2.252311 0.000000 8 N 2.186807 1.354668 0.000000 9 N 8.184104 6.621721 6.151234 0.000000 10 N 15.681136 14.238669 13.681859 7.618392 0.000000 11 C 1.354677 1.321081 2.090537 7.813719 15.413236 12 C 1.322467 2.200077 1.340690 7.195933 14.604140 13 C 3.609881 2.432702 1.452894 4.911372 12.369126 14 C 4.481141 2.871822 2.438675 3.779774 11.382596 15 C 4.926713 3.738711 3.287642 3.586630 10.941883 16 C 5.550083 4.224193 4.206876 3.991282 11.060389 17 C 6.150435 5.186674 5.149461 4.761853 11.237268 18 C 6.428440 5.862136 5.524156 5.009347 11.059100 19 C 5.680425 5.366182 4.757039 4.977219 11.295793 20 C 4.769353 4.270373 3.539577 4.481121 11.391536 21 C 5.780531 4.333618 3.761856 2.408442 9.953791 22 C 7.085782 5.394743 5.047687 1.301468 8.877383 23 C 9.194188 7.255917 7.183800 2.306864 7.768658 24 C 9.301889 7.567630 7.257863 1.376944 6.866000 25 C 10.628919 8.981064 8.587010 2.459193 5.390256 26 C 11.807162 10.040017 9.744828 3.736943 4.831834 27 C 13.040868 11.342271 10.981974 4.876444 3.509251 28 C 13.214929 11.691961 11.193965 5.074488 2.595237 29 C 12.181807 10.805304 10.209606 4.228919 3.510462 30 C 10.855476 9.431918 8.869717 2.845389 4.833229 31 C 14.573413 13.098176 12.564623 6.476474 1.159791 32 H 2.150476 2.100290 3.131220 8.565065 16.164013 33 H 2.150119 3.228136 2.129111 7.343422 14.526573 34 H 5.853155 4.201925 4.460162 4.102048 11.177042 35 H 7.467712 6.944346 6.606671 5.430436 10.758907 36 H 6.030853 4.880481 4.037370 2.570291 9.725804 37 H 10.054604 8.034041 8.076844 3.349663 7.731534 38 H 11.850378 9.953023 9.787399 4.090931 5.633239 39 H 13.950840 12.179310 11.880602 5.838994 3.490920 40 H 12.497829 11.280316 10.588992 4.861907 3.493138 41 H 10.078883 8.807524 8.150677 2.478408 5.649737 42 H 3.933203 3.307506 2.068397 4.962391 12.159553 43 H 4.154974 2.793123 2.085035 5.130888 12.479389 11 12 13 14 15 11 C 0.000000 12 C 2.092157 0.000000 13 C 3.480992 2.537418 0.000000 14 C 4.057255 3.614917 1.517758 0.000000 15 C 4.662029 4.124691 2.691161 1.570680 0.000000 16 C 5.049701 5.043637 3.894448 2.590593 1.479808 17 C 5.782862 5.747660 4.992587 3.828015 2.451823 18 C 6.360015 5.892211 5.311072 4.373047 2.813283 19 C 5.837619 4.978864 4.516245 3.893485 2.433466 20 C 4.888980 3.912946 3.184985 2.686305 1.470031 21 C 5.479269 4.794442 2.598792 1.469544 1.584042 22 C 6.612156 6.178157 3.885782 2.621240 2.680529 23 C 8.507216 8.408626 6.088448 4.794681 4.887633 24 C 8.798053 8.382196 6.045982 4.836342 4.719528 25 C 10.197214 9.653530 7.328638 6.190763 5.947852 26 C 11.284954 10.870362 8.493529 7.334538 7.187523 27 C 12.576112 12.063387 9.702484 8.585474 8.354982 28 C 12.883694 12.173564 9.895955 8.853016 8.476659 29 C 11.951616 11.107639 8.922964 7.939290 7.462639 30 C 10.587681 9.804365 7.595619 6.570098 6.132442 31 C 14.279849 13.510304 11.257046 10.248049 9.831871 32 H 1.080203 3.136216 4.463174 4.873810 5.430827 33 H 3.150208 1.079563 2.876744 4.063644 4.431573 34 H 5.116945 5.456682 4.160554 2.759514 2.219742 35 H 7.420908 6.942988 6.348358 5.372670 3.805409 36 H 5.952780 4.892966 2.757005 2.178426 2.211830 37 H 9.280725 9.332502 7.031592 5.735940 5.864775 38 H 11.217747 10.982132 8.579944 7.388734 7.383733 39 H 13.428849 12.998979 10.608291 9.477517 9.304193 40 H 12.375973 11.388676 9.316595 8.419484 7.843586 41 H 9.910721 8.999256 6.899722 5.948127 5.403772 42 H 4.145440 2.666268 1.086398 2.176399 2.905380 43 H 3.904061 3.175189 1.093001 2.120648 3.560887 16 17 18 19 20 16 C 0.000000 17 C 1.346399 0.000000 18 C 2.412866 1.449183 0.000000 19 C 2.772654 2.381075 1.350117 0.000000 20 C 2.440518 2.730526 2.350615 1.335754 0.000000 21 C 2.639626 3.732615 4.054886 3.638282 2.644947 22 C 3.100810 4.135041 4.640632 4.577989 3.861022 23 C 4.748711 5.590547 6.309164 6.614988 6.126469 24 C 4.819426 5.536537 5.946606 6.131934 5.729621 25 C 6.056295 6.587511 6.803182 7.013453 6.773112 26 C 7.171253 7.702876 8.028464 8.334851 8.100393 27 C 8.360191 8.780013 8.970061 9.279174 9.146575 28 C 8.592741 8.894571 8.856681 9.087389 9.061571 29 C 7.696615 7.957927 7.771162 7.899583 7.904226 30 C 6.388224 6.754436 6.668295 6.773055 6.673036 31 C 9.949553 10.175145 10.051632 10.286483 10.334601 32 H 5.578499 6.238016 6.942810 6.575177 5.731856 33 H 5.522820 6.137547 6.035472 4.945715 3.930628 34 H 1.082034 2.111733 3.398041 3.854521 3.429475 35 H 3.307181 2.186105 1.088457 2.159849 3.326935 36 H 3.478972 4.385716 4.370511 3.695248 2.711677 37 H 5.577226 6.363939 7.170100 7.581711 7.136644 38 H 7.269942 7.892117 8.399006 8.758015 8.443326 39 H 9.244578 9.674330 9.935604 10.295108 10.154437 40 H 8.157131 8.315527 7.942094 7.995347 8.094806 41 H 5.797220 6.124513 5.883771 5.863682 5.783305 42 H 4.304753 5.247014 5.269379 4.266092 2.962125 43 H 4.680918 5.880299 6.294737 5.549958 4.219309 21 22 23 24 25 21 C 0.000000 22 C 1.477153 0.000000 23 C 3.889246 2.423875 0.000000 24 C 3.612191 2.217251 1.367359 0.000000 25 C 4.863770 3.588606 2.539929 1.475897 0.000000 26 C 6.093499 4.721502 3.029758 2.508580 1.400429 27 C 7.278759 5.973956 4.411035 3.779783 2.421913 28 C 7.450191 6.309385 5.210518 4.270783 2.795020 29 C 6.490095 5.520762 4.950569 3.765075 2.421810 30 C 5.130567 4.135887 3.768302 2.485931 1.399889 31 C 8.828366 7.727490 6.621907 5.706215 4.230465 32 H 6.304975 7.325803 9.050345 9.461560 10.889509 33 H 5.010979 6.462665 8.797740 8.609906 9.786118 34 H 2.962567 3.079907 4.316045 4.690177 6.019537 35 H 4.885562 5.277309 6.696187 6.245416 6.910461 36 H 1.085143 2.128390 4.478822 3.909781 4.946445 37 H 4.932024 3.482960 1.080076 2.210874 2.943505 38 H 6.288639 4.841018 2.738706 2.738052 2.162304 39 H 8.220193 6.865899 5.072834 4.653786 3.404691 40 H 6.950830 6.156490 5.889949 4.632648 3.404650 41 H 4.480485 3.741654 4.033841 2.677736 2.146991 42 H 2.758372 4.154021 6.488016 6.216874 7.367278 43 H 3.076812 4.111411 6.090102 6.144407 7.429997 26 27 28 29 30 26 C 0.000000 27 C 1.385499 0.000000 28 C 2.408199 1.399635 0.000000 29 C 2.787589 2.425000 1.399015 0.000000 30 C 2.412719 2.787793 2.408279 1.386057 0.000000 31 C 3.720289 2.454083 1.435446 2.454699 3.721193 32 H 11.919406 13.236855 13.612960 12.730826 11.357105 33 H 11.056834 12.181259 12.176309 11.041188 9.793322 34 H 6.990253 8.252192 8.658472 7.906328 6.579245 35 H 8.089235 8.909456 8.703616 7.627897 6.657783 36 H 6.250213 7.318796 7.318952 6.247402 4.960176 37 H 2.923915 4.254136 5.283867 5.303706 4.304037 38 H 1.084356 2.131403 3.384877 3.871783 3.401476 39 H 2.147077 1.083965 2.156788 3.406799 3.871741 40 H 3.871655 3.406926 2.156191 1.084074 2.147689 41 H 3.391951 3.871096 3.392890 2.145205 1.083341 42 H 8.609913 9.730016 9.774221 8.704848 7.438292 43 H 8.498966 9.723565 10.003590 9.119322 7.804298 31 32 33 34 35 31 C 0.000000 32 H 15.022063 0.000000 33 H 13.465068 4.165620 0.000000 34 H 10.046668 5.512308 6.079431 0.000000 35 H 9.808739 7.970357 7.032317 4.190594 0.000000 36 H 8.636663 6.876035 4.876314 3.972012 5.134113 37 H 6.623878 9.745225 9.775795 5.018209 7.497435 38 H 4.583469 11.782912 11.262610 6.929049 8.530665 39 H 2.674934 14.052409 13.153500 9.056167 9.862432 40 H 2.676019 13.196863 11.227978 8.489861 7.721933 41 H 4.597153 10.724824 8.921449 6.142331 5.904549 42 H 11.081849 5.194617 2.573165 4.781403 6.252561 43 H 11.366353 4.810912 3.530143 4.758661 7.315559 36 37 38 39 40 36 H 0.000000 37 H 5.551284 0.000000 38 H 6.588951 2.281070 0.000000 39 H 8.308910 4.708384 2.454778 0.000000 40 H 6.577753 6.321360 4.955820 4.301701 0.000000 41 H 4.180383 4.774912 4.295211 4.955047 2.476678 42 H 2.493518 7.494853 8.824137 10.685843 8.982432 43 H 3.218100 6.969074 8.504719 10.575870 9.574968 41 42 43 41 H 0.000000 42 H 6.643231 0.000000 43 H 7.204026 1.776959 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3249914 0.0642611 0.0618947 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.0082547345 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2862.9741336617 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ 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-94797.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= 36561243. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 3186. Iteration 1 A*A^-1 deviation from orthogonality is 3.33D-15 for 1807 1314. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 3186. Iteration 1 A^-1*A deviation from orthogonality is 2.38D-15 for 2270 2153. Error on total polarization charges = 0.00838 SCF Done: E(RwB97XD) = -1754.31092692 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 0.000001633 -0.000000365 0.000000138 2 9 -0.000000181 -0.000002427 -0.000000127 3 9 -0.000001295 0.000001076 -0.000000117 4 8 0.000001488 0.000000616 0.000000088 5 1 0.000001640 0.000000605 0.000000183 6 7 0.000000386 0.000001845 0.000000116 7 7 0.000001222 0.000001341 0.000000162 8 7 0.000000507 0.000001791 0.000000149 9 7 -0.000000090 0.000000037 -0.000000038 10 7 -0.000001649 -0.000001405 -0.000000246 11 6 0.000001074 0.000001338 0.000000206 12 6 0.000000033 0.000002008 0.000000147 13 6 0.000000424 0.000001851 0.000000143 14 6 0.000000395 0.000000696 0.000000071 15 6 -0.000000125 0.000000146 -0.000000017 16 6 0.000000122 -0.000000879 -0.000000036 17 6 -0.000000497 -0.000001597 -0.000000146 18 6 -0.000001480 -0.000001341 -0.000000148 19 6 -0.000001806 -0.000000422 -0.000000174 20 6 -0.000001211 0.000000162 -0.000000059 21 6 0.000000138 0.000000633 0.000000015 22 6 0.000000442 0.000000162 0.000000079 23 6 0.000001457 -0.000000677 0.000000061 24 6 0.000000482 -0.000000448 0.000000020 25 6 0.000000066 -0.000000646 -0.000000025 26 6 0.000000637 -0.000000982 -0.000000038 27 6 0.000000174 -0.000001190 -0.000000039 28 6 -0.000000824 -0.000001062 -0.000000175 29 6 -0.000001382 -0.000000669 -0.000000176 30 6 -0.000000933 -0.000000562 -0.000000124 31 6 -0.000001265 -0.000001208 -0.000000074 32 1 0.000001612 0.000001079 0.000000184 33 1 -0.000000674 0.000002420 0.000000105 34 1 0.000000853 -0.000001028 0.000000004 35 1 -0.000001909 -0.000001971 -0.000000256 36 1 -0.000000480 0.000001085 0.000000053 37 1 0.000001927 -0.000001044 0.000000087 38 1 0.000001357 -0.000001061 0.000000057 39 1 0.000000579 -0.000001421 -0.000000028 40 1 -0.000002132 -0.000000612 -0.000000212 41 1 -0.000001340 -0.000000265 -0.000000131 42 1 -0.000000307 0.000002102 0.000000103 43 1 0.000000934 0.000002287 0.000000212 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002427 RMS 0.000000966 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000251 RMS 0.000000064 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 94 DE= -6.46D-11 DEPred=-3.05D-11 R= 2.12D+00 Trust test= 2.12D+00 RLast= 3.94D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 -1 0 0 0 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 ITU= -1 0 0 -1 0 -1 -1 0 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 ITU= 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 ITU= -1 -1 -1 0 -1 -1 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 1 1 1 1 1 1 1 1 -1 1 0 Eigenvalues --- 0.00192 0.00285 0.00375 0.00966 0.01152 Eigenvalues --- 0.01226 0.01543 0.01581 0.01665 0.01816 Eigenvalues --- 0.01863 0.01952 0.01976 0.02050 0.02102 Eigenvalues --- 0.02107 0.02143 0.02157 0.02164 0.02198 Eigenvalues --- 0.02212 0.02225 0.02249 0.02262 0.02385 Eigenvalues --- 0.02466 0.02527 0.02561 0.02592 0.02811 Eigenvalues --- 0.03145 0.03492 0.05044 0.05400 0.05575 Eigenvalues --- 0.05781 0.06049 0.06531 0.06750 0.07322 Eigenvalues --- 0.07874 0.08237 0.09226 0.10155 0.12132 Eigenvalues --- 0.13152 0.14963 0.15854 0.15894 0.15960 Eigenvalues --- 0.15983 0.16001 0.16009 0.16018 0.16125 Eigenvalues --- 0.16577 0.17659 0.19205 0.20514 0.20801 Eigenvalues --- 0.22035 0.22567 0.22867 0.22960 0.23851 Eigenvalues --- 0.24022 0.24305 0.24613 0.24708 0.25015 Eigenvalues --- 0.25077 0.25494 0.25602 0.26014 0.28153 Eigenvalues --- 0.29295 0.29881 0.30391 0.31000 0.32339 Eigenvalues --- 0.33276 0.34176 0.34360 0.34799 0.35002 Eigenvalues --- 0.35142 0.35183 0.35278 0.35384 0.35414 Eigenvalues --- 0.35444 0.35458 0.35626 0.35695 0.35785 Eigenvalues --- 0.36000 0.36210 0.36821 0.40456 0.41972 Eigenvalues --- 0.42293 0.42558 0.44361 0.45829 0.46569 Eigenvalues --- 0.46630 0.47791 0.48219 0.49049 0.50356 Eigenvalues --- 0.50945 0.51308 0.51914 0.52421 0.53501 Eigenvalues --- 0.54902 0.56479 0.56857 0.58207 0.61317 Eigenvalues --- 0.64591 0.68444 1.28439 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 94 93 92 91 90 89 88 87 86 85 RFO step: Lambda=-1.23997790D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.55338 0.44662 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000918 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29304 0.00000 0.00000 0.00000 0.00000 3.29304 R2 3.24018 -0.00000 -0.00000 -0.00000 -0.00000 3.24018 R3 2.53678 -0.00000 -0.00000 0.00000 0.00000 2.53678 R4 2.55221 0.00000 -0.00000 0.00000 0.00000 2.55221 R5 1.84800 -0.00000 -0.00000 0.00000 -0.00000 1.84800 R6 2.60080 -0.00000 -0.00000 -0.00000 -0.00000 2.60080 R7 2.55997 0.00000 0.00000 0.00000 0.00000 2.55997 R8 2.49910 0.00000 -0.00000 0.00000 0.00000 2.49910 R9 2.55995 0.00000 -0.00000 0.00000 -0.00000 2.55995 R10 2.49648 -0.00000 -0.00000 -0.00000 -0.00000 2.49648 R11 2.53354 -0.00000 -0.00000 -0.00000 -0.00000 2.53354 R12 2.74557 -0.00000 0.00000 -0.00000 -0.00000 2.74557 R13 2.45942 0.00000 -0.00000 -0.00000 -0.00000 2.45942 R14 2.60205 0.00000 0.00000 -0.00000 0.00000 2.60205 R15 2.19169 -0.00000 -0.00000 0.00000 0.00000 2.19169 R16 2.04129 0.00000 -0.00000 0.00000 0.00000 2.04129 R17 2.04008 -0.00000 0.00000 -0.00000 -0.00000 2.04008 R18 2.86815 0.00000 0.00000 0.00000 0.00000 2.86815 R19 2.05300 -0.00000 0.00000 -0.00000 -0.00000 2.05300 R20 2.06547 0.00000 0.00000 0.00000 0.00000 2.06547 R21 2.96816 0.00000 -0.00000 0.00000 0.00000 2.96816 R22 2.77703 0.00000 0.00000 -0.00000 -0.00000 2.77703 R23 2.79643 -0.00000 0.00000 -0.00000 -0.00000 2.79643 R24 2.77796 0.00000 0.00000 -0.00000 -0.00000 2.77796 R25 2.99340 -0.00000 -0.00000 0.00000 0.00000 2.99340 R26 2.54433 0.00000 -0.00000 0.00000 0.00000 2.54433 R27 2.04475 -0.00000 0.00000 -0.00000 -0.00000 2.04475 R28 2.73856 0.00000 0.00000 -0.00000 -0.00000 2.73856 R29 2.55135 -0.00000 -0.00000 0.00000 0.00000 2.55135 R30 2.05689 -0.00000 -0.00000 -0.00000 -0.00000 2.05689 R31 2.52421 0.00000 -0.00000 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-0.00000 0.00000 0.00090 D110 3.14146 -0.00000 0.00000 -0.00000 -0.00000 3.14146 D111 -3.13897 0.00000 0.00000 -0.00000 0.00000 -3.13897 D112 0.00159 -0.00000 0.00000 -0.00000 -0.00000 0.00159 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 0.000009 0.000004 NO Predicted change in Energy=-1.231929D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.698641 5.255610 7.297035 2 9 0 -1.098345 8.020881 3.889246 3 9 0 3.916403 9.708275 4.006346 4 8 0 3.114786 5.639112 4.848441 5 1 0 3.293420 5.419489 3.912398 6 7 0 5.245561 7.458532 0.932349 7 7 0 4.379160 6.034005 2.446608 8 7 0 4.970320 7.082082 3.068854 9 7 0 2.057551 7.509879 8.469823 10 7 0 -0.507721 9.397700 15.390473 11 6 0 4.568120 6.309409 1.168445 12 6 0 5.475830 7.918190 2.150795 13 6 0 4.955346 7.170355 4.518987 14 6 0 3.553390 6.928327 5.047695 15 6 0 2.441482 8.032681 4.942336 16 6 0 1.081359 7.560696 4.600103 17 6 0 0.136005 8.437690 4.212831 18 6 0 0.376384 9.857408 4.376382 19 6 0 1.664965 10.258639 4.339102 20 6 0 2.680464 9.398547 4.454188 21 6 0 3.101085 7.551025 6.299584 22 6 0 2.320468 6.882256 7.360416 23 6 0 1.044223 5.475809 8.866495 24 6 0 1.333878 6.725482 9.339876 25 6 0 0.939466 7.282817 10.648345 26 6 0 0.403396 6.470793 11.655543 27 6 0 0.027341 7.009766 12.875256 28 6 0 0.189742 8.380489 13.107036 29 6 0 0.730858 9.201248 12.111651 30 6 0 1.101372 8.651353 10.894488 31 6 0 -0.195984 8.943287 14.369962 32 1 0 4.204402 5.657435 0.387755 33 1 0 5.989664 8.831472 2.410307 34 1 0 0.851257 6.506416 4.679751 35 1 0 -0.454229 10.488467 4.687163 36 1 0 3.741224 8.326380 6.707728 37 1 0 0.481642 4.685468 9.341288 38 1 0 0.286168 5.404480 11.497233 39 1 0 -0.385518 6.374022 13.650083 40 1 0 0.857235 10.262459 12.293523 41 1 0 1.520963 9.280576 10.118827 42 1 0 5.341390 8.145036 4.803992 43 1 0 5.601835 6.391953 4.932261 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.204121 0.000000 3 F 5.964337 5.292325 0.000000 4 O 2.854496 4.933898 4.231997 0.000000 5 H 3.745122 5.104446 4.334814 0.977917 0.000000 6 N 7.612012 7.021724 4.034533 4.815212 4.104783 7 N 5.596224 6.002661 4.018356 2.742880 1.924838 8 N 5.649548 6.195407 2.981027 2.948236 2.507543 9 N 2.566316 5.585918 5.311393 4.210928 5.164032 10 N 9.355677 11.598392 12.217515 11.763672 12.728749 11 C 6.848651 6.514655 4.475568 4.012961 3.153744 12 C 6.916666 6.800921 3.013185 4.248061 3.756283 13 C 4.689342 6.145498 2.789846 2.416797 2.489073 14 C 3.361192 4.916738 2.990701 1.376282 1.906063 15 C 3.715985 3.693171 2.420554 2.488238 2.935191 16 C 3.601097 2.338417 3.605845 2.808733 3.154508 17 C 4.698912 1.342407 3.993549 4.136323 4.378249 18 C 5.608487 2.405194 3.562429 5.051307 5.330994 19 C 5.812125 3.584105 2.341495 4.868412 5.123603 20 C 5.119540 4.061591 1.350569 3.804921 4.062284 21 C 2.868918 4.864741 3.252293 2.400294 3.206103 22 C 1.742603 5.003376 4.667245 2.913137 3.869775 23 C 1.714631 5.986735 7.055794 4.523124 5.441061 24 C 2.542986 6.107629 6.634232 4.952254 5.916329 25 C 3.989636 7.098086 7.672102 6.408796 7.374691 26 C 4.706477 8.060606 9.018465 7.374277 8.331493 27 C 6.081682 9.112513 10.053075 8.708660 9.671043 28 C 6.767405 9.314298 9.923385 9.180165 10.146020 29 C 6.299619 8.505716 8.723574 8.433632 9.385957 30 C 4.982918 7.369508 7.515848 7.048553 7.999975 31 C 8.198467 10.559852 11.175932 10.608398 11.573838 32 H 7.360601 6.779782 5.439343 4.591876 3.648234 33 H 7.421575 7.285890 2.759445 4.939695 4.600830 34 H 3.022044 2.592190 4.483357 2.429863 2.781079 35 H 6.231298 2.672178 4.491618 6.023298 6.351351 36 H 3.734844 5.608796 3.039372 3.327278 4.057636 37 H 2.446451 6.583775 8.092452 5.294200 6.157738 38 H 4.433837 8.163571 9.370946 7.229285 8.159259 39 H 6.779070 9.924424 11.073636 9.500584 10.453144 40 H 7.123300 8.915202 8.851154 9.049923 9.981614 41 H 4.918784 6.874248 6.579018 6.601325 7.521261 42 H 5.275762 6.505563 2.260650 3.352521 3.523880 43 H 4.703015 6.973786 3.833534 2.599848 2.704550 6 7 8 9 10 6 N 0.000000 7 N 2.252311 0.000000 8 N 2.186807 1.354668 0.000000 9 N 8.184103 6.621721 6.151235 0.000000 10 N 15.681134 14.238669 13.681861 7.618392 0.000000 11 C 1.354677 1.321081 2.090537 7.813719 15.413235 12 C 1.322467 2.200077 1.340690 7.195933 14.604140 13 C 3.609881 2.432702 1.452894 4.911374 12.369131 14 C 4.481141 2.871822 2.438675 3.779775 11.382596 15 C 4.926713 3.738711 3.287642 3.586626 10.941875 16 C 5.550084 4.224195 4.206877 3.991273 11.060373 17 C 6.150437 5.186676 5.149462 4.761843 11.237245 18 C 6.428440 5.862137 5.524156 5.009339 11.059077 19 C 5.680425 5.366183 4.757038 4.977214 11.295777 20 C 4.769353 4.270373 3.539576 4.481117 11.391526 21 C 5.780531 4.333618 3.761856 2.408442 9.953792 22 C 7.085782 5.394744 5.047688 1.301468 8.877383 23 C 9.194189 7.255918 7.183800 2.306865 7.768658 24 C 9.301889 7.567631 7.257864 1.376944 6.866000 25 C 10.628918 8.981065 8.587011 2.459193 5.390256 26 C 11.807162 10.040018 9.744829 3.736943 4.831834 27 C 13.040867 11.342272 10.981975 4.876444 3.509251 28 C 13.214928 11.691961 11.193967 5.074488 2.595237 29 C 12.181806 10.805304 10.209607 4.228920 3.510462 30 C 10.855474 9.431918 8.869719 2.845390 4.833229 31 C 14.573411 13.098176 12.564625 6.476474 1.159791 32 H 2.150476 2.100290 3.131220 8.565065 16.164011 33 H 2.150119 3.228136 2.129111 7.343422 14.526574 34 H 5.853158 4.201929 4.460164 4.102039 11.177026 35 H 7.467712 6.944347 6.606671 5.430427 10.758879 36 H 6.030853 4.880480 4.037370 2.570293 9.725808 37 H 10.054604 8.034041 8.076844 3.349663 7.731533 38 H 11.850379 9.953025 9.787400 4.090931 5.633239 39 H 13.950840 12.179311 11.880603 5.838994 3.490920 40 H 12.497827 11.280316 10.588994 4.861907 3.493138 41 H 10.078881 8.807523 8.150678 2.478409 5.649737 42 H 3.933203 3.307506 2.068397 4.962392 12.159558 43 H 4.154974 2.793122 2.085035 5.130892 12.479399 11 12 13 14 15 11 C 0.000000 12 C 2.092157 0.000000 13 C 3.480992 2.537418 0.000000 14 C 4.057255 3.614917 1.517758 0.000000 15 C 4.662029 4.124691 2.691160 1.570681 0.000000 16 C 5.049704 5.043638 3.894448 2.590593 1.479808 17 C 5.782864 5.747660 4.992587 3.828014 2.451823 18 C 6.360016 5.892211 5.311072 4.373047 2.813283 19 C 5.837619 4.978863 4.516245 3.893485 2.433466 20 C 4.888980 3.912946 3.184985 2.686305 1.470031 21 C 5.479269 4.794441 2.598792 1.469543 1.584042 22 C 6.612156 6.178157 3.885783 2.621241 2.680529 23 C 8.507216 8.408626 6.088448 4.794681 4.887633 24 C 8.798053 8.382196 6.045984 4.836342 4.719525 25 C 10.197214 9.653530 7.328641 6.190763 5.947847 26 C 11.284955 10.870362 8.493531 7.334539 7.187519 27 C 12.576112 12.063387 9.702487 8.585474 8.354977 28 C 12.883693 12.173564 9.895959 8.853016 8.476652 29 C 11.951614 11.107639 8.922969 7.939291 7.462631 30 C 10.587680 9.804365 7.595623 6.570099 6.132435 31 C 14.279848 13.510304 11.257051 10.248050 9.831864 32 H 1.080203 3.136216 4.463174 4.873810 5.430828 33 H 3.150208 1.079563 2.876744 4.063644 4.431572 34 H 5.116949 5.456684 4.160554 2.759514 2.219742 35 H 7.420909 6.942988 6.348358 5.372670 3.805409 36 H 5.952780 4.892965 2.757004 2.178426 2.211831 37 H 9.280725 9.332502 7.031592 5.735940 5.864775 38 H 11.217749 10.982132 8.579945 7.388734 7.383731 39 H 13.428849 12.998979 10.608293 9.477517 9.304189 40 H 12.375971 11.388676 9.316600 8.419485 7.843577 41 H 9.910719 8.999256 6.899727 5.948127 5.403763 42 H 4.145440 2.666268 1.086398 2.176399 2.905379 43 H 3.904061 3.175189 1.093001 2.120648 3.560887 16 17 18 19 20 16 C 0.000000 17 C 1.346399 0.000000 18 C 2.412866 1.449183 0.000000 19 C 2.772654 2.381075 1.350117 0.000000 20 C 2.440517 2.730526 2.350615 1.335755 0.000000 21 C 2.639625 3.732614 4.054886 3.638283 2.644947 22 C 3.100807 4.135039 4.640631 4.577989 3.861021 23 C 4.748709 5.590544 6.309163 6.614988 6.126469 24 C 4.819419 5.536528 5.946598 6.131929 5.729618 25 C 6.056284 6.587497 6.803169 7.013445 6.773107 26 C 7.171245 7.702865 8.028454 8.334844 8.100389 27 C 8.360181 8.779998 8.970048 9.279165 9.146569 28 C 8.592727 8.894551 8.856662 9.087376 9.061563 29 C 7.696598 7.957904 7.771139 7.899566 7.904216 30 C 6.388208 6.754414 6.668274 6.773041 6.673027 31 C 9.949537 10.175124 10.051610 10.286468 10.334592 32 H 5.578501 6.238019 6.942812 6.575178 5.731857 33 H 5.522820 6.137547 6.035471 4.945713 3.930627 34 H 1.082034 2.111733 3.398041 3.854522 3.429475 35 H 3.307181 2.186105 1.088457 2.159849 3.326936 36 H 3.478971 4.385716 4.370512 3.695249 2.711678 37 H 5.577224 6.363937 7.170100 7.581711 7.136644 38 H 7.269938 7.892111 8.399002 8.758012 8.443324 39 H 9.244569 9.674318 9.935593 10.295100 10.154432 40 H 8.157111 8.315500 7.942066 7.995327 8.094794 41 H 5.797202 6.124488 5.883747 5.863664 5.783295 42 H 4.304752 5.247013 5.269378 4.266092 2.962124 43 H 4.680918 5.880299 6.294737 5.549958 4.219309 21 22 23 24 25 21 C 0.000000 22 C 1.477153 0.000000 23 C 3.889246 2.423875 0.000000 24 C 3.612191 2.217251 1.367359 0.000000 25 C 4.863770 3.588606 2.539929 1.475897 0.000000 26 C 6.093499 4.721502 3.029759 2.508580 1.400429 27 C 7.278759 5.973955 4.411035 3.779783 2.421913 28 C 7.450191 6.309385 5.210517 4.270783 2.795020 29 C 6.490096 5.520762 4.950569 3.765075 2.421810 30 C 5.130567 4.135887 3.768301 2.485931 1.399889 31 C 8.828367 7.727490 6.621907 5.706215 4.230465 32 H 6.304975 7.325804 9.050346 9.461560 10.889508 33 H 5.010979 6.462664 8.797740 8.609905 9.786118 34 H 2.962565 3.079903 4.316041 4.690168 6.019526 35 H 4.885562 5.277308 6.696186 6.245408 6.910446 36 H 1.085143 2.128390 4.478822 3.909782 4.946447 37 H 4.932024 3.482960 1.080076 2.210874 2.943505 38 H 6.288638 4.841017 2.738707 2.738052 2.162304 39 H 8.220193 6.865898 5.072835 4.653786 3.404691 40 H 6.950831 6.156490 5.889949 4.632648 3.404650 41 H 4.480486 3.741654 4.033840 2.677736 2.146991 42 H 2.758371 4.154021 6.488016 6.216875 7.367281 43 H 3.076812 4.111412 6.090103 6.144410 7.430003 26 27 28 29 30 26 C 0.000000 27 C 1.385499 0.000000 28 C 2.408199 1.399635 0.000000 29 C 2.787589 2.425000 1.399015 0.000000 30 C 2.412719 2.787793 2.408279 1.386057 0.000000 31 C 3.720289 2.454083 1.435446 2.454699 3.721193 32 H 11.919406 13.236854 13.612958 12.730823 11.357102 33 H 11.056834 12.181259 12.176309 11.041189 9.793323 34 H 6.990244 8.252181 8.658457 7.906311 6.579229 35 H 8.089224 8.909441 8.703593 7.627869 6.657759 36 H 6.250214 7.318798 7.318955 6.247406 4.960180 37 H 2.923916 4.254136 5.283867 5.303706 4.304037 38 H 1.084356 2.131403 3.384877 3.871783 3.401476 39 H 2.147077 1.083965 2.156788 3.406799 3.871741 40 H 3.871655 3.406926 2.156191 1.084074 2.147689 41 H 3.391951 3.871096 3.392890 2.145205 1.083341 42 H 8.609915 9.730019 9.774225 8.704854 7.438296 43 H 8.498971 9.723572 10.003599 9.119331 7.804307 31 32 33 34 35 31 C 0.000000 32 H 15.022061 0.000000 33 H 13.465069 4.165620 0.000000 34 H 10.046652 5.512312 6.079432 0.000000 35 H 9.808714 7.970358 7.032315 4.190594 0.000000 36 H 8.636666 6.876035 4.876313 3.972011 5.134114 37 H 6.623877 9.745225 9.775794 5.018206 7.497435 38 H 4.583469 11.782913 11.262609 6.929044 8.530660 39 H 2.674934 14.052409 13.153500 9.056157 9.862419 40 H 2.676019 13.196859 11.227979 8.489842 7.721900 41 H 4.597153 10.724820 8.921450 6.142313 5.904520 42 H 11.081854 5.194617 2.573165 4.781402 6.252560 43 H 11.366363 4.810911 3.530143 4.758661 7.315559 36 37 38 39 40 36 H 0.000000 37 H 5.551284 0.000000 38 H 6.588951 2.281072 0.000000 39 H 8.308910 4.708385 2.454778 0.000000 40 H 6.577759 6.321360 4.955820 4.301701 0.000000 41 H 4.180389 4.774911 4.295211 4.955047 2.476678 42 H 2.493517 7.494853 8.824137 10.685845 8.982439 43 H 3.218099 6.969074 8.504721 10.575875 9.574979 41 42 43 41 H 0.000000 42 H 6.643236 0.000000 43 H 7.204036 1.776959 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3249918 0.0642612 0.0618947 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.0085493049 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2862.9744282252 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ 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-94797.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= 36561243. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 747. Iteration 1 A*A^-1 deviation from orthogonality is 1.72D-15 for 2495 2412. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 747. Iteration 1 A^-1*A deviation from orthogonality is 2.45D-15 for 2361 1843. Error on total polarization charges = 0.00838 SCF Done: E(RwB97XD) = -1754.31092692 A.U. after 2 cycles NFock= 2 Conv=0.10D-07 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001538 -0.000000304 0.000000075 2 9 -0.000000101 -0.000002440 -0.000000187 3 9 -0.000001344 0.000001064 -0.000000013 4 8 0.000001461 0.000000554 0.000000157 5 1 0.000001653 0.000000624 0.000000175 6 7 0.000000416 0.000001798 0.000000130 7 7 0.000001270 0.000001323 0.000000182 8 7 0.000000452 0.000001765 0.000000139 9 7 0.000000015 -0.000000016 0.000000060 10 7 -0.000001526 -0.000001483 -0.000000296 11 6 0.000001168 0.000001324 0.000000191 12 6 -0.000000055 0.000002072 0.000000137 13 6 0.000000396 0.000001844 0.000000120 14 6 0.000000500 0.000000767 0.000000079 15 6 -0.000000167 0.000000166 0.000000092 16 6 0.000000073 -0.000000879 -0.000000046 17 6 -0.000000567 -0.000001570 -0.000000176 18 6 -0.000001429 -0.000001332 -0.000000229 19 6 -0.000001750 -0.000000650 -0.000000169 20 6 -0.000001202 0.000000360 -0.000000113 21 6 0.000000081 0.000000644 0.000000034 22 6 0.000000447 0.000000147 0.000000045 23 6 0.000001383 -0.000000624 0.000000073 24 6 0.000000491 -0.000000467 0.000000014 25 6 0.000000036 -0.000000652 -0.000000046 26 6 0.000000545 -0.000000933 -0.000000101 27 6 0.000000102 -0.000001367 -0.000000127 28 6 -0.000000745 -0.000001127 -0.000000273 29 6 -0.000001191 -0.000000624 -0.000000290 30 6 -0.000000877 -0.000000596 -0.000000134 31 6 -0.000001439 -0.000001016 0.000000267 32 1 0.000001642 0.000001061 0.000000186 33 1 -0.000000685 0.000002439 0.000000092 34 1 0.000000847 -0.000001087 -0.000000002 35 1 -0.000001938 -0.000001941 -0.000000266 36 1 -0.000000499 0.000001099 0.000000035 37 1 0.000001928 -0.000001034 0.000000078 38 1 0.000001276 -0.000001043 0.000000030 39 1 0.000000518 -0.000001410 -0.000000014 40 1 -0.000002046 -0.000000593 -0.000000149 41 1 -0.000001296 -0.000000280 -0.000000088 42 1 -0.000000300 0.000002124 0.000000110 43 1 0.000000915 0.000002296 0.000000215 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002440 RMS 0.000000962 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 0.000000092 Search for a local minimum. Step number 95 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 95 DE= 9.60D-11 DEPred=-1.23D-11 R=-7.79D+00 Trust test=-7.79D+00 RLast= 2.22D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 -1 -1 0 0 0 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 ITU= -1 -1 0 0 -1 0 -1 -1 0 0 0 -1 0 -1 0 -1 -1 0 -1 0 ITU= -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 ITU= -1 -1 -1 -1 0 -1 -1 0 -1 -1 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 1 1 1 1 1 1 1 1 -1 1 0 Eigenvalues --- 0.00110 0.00193 0.00375 0.00957 0.01152 Eigenvalues --- 0.01254 0.01547 0.01593 0.01671 0.01815 Eigenvalues --- 0.01863 0.01975 0.01992 0.02039 0.02102 Eigenvalues --- 0.02119 0.02150 0.02160 0.02166 0.02197 Eigenvalues --- 0.02213 0.02225 0.02250 0.02260 0.02393 Eigenvalues --- 0.02469 0.02527 0.02549 0.02599 0.02750 Eigenvalues --- 0.03277 0.03491 0.05043 0.05334 0.05690 Eigenvalues --- 0.05958 0.06247 0.06606 0.07214 0.07427 Eigenvalues --- 0.07965 0.08248 0.09252 0.10296 0.12199 Eigenvalues --- 0.13054 0.15306 0.15849 0.15900 0.15971 Eigenvalues --- 0.15991 0.16002 0.16012 0.16025 0.16123 Eigenvalues --- 0.16657 0.17876 0.19220 0.20577 0.20837 Eigenvalues --- 0.22023 0.22792 0.22910 0.23090 0.23837 Eigenvalues --- 0.24025 0.24302 0.24641 0.24753 0.24998 Eigenvalues --- 0.25090 0.25498 0.25590 0.26015 0.28195 Eigenvalues --- 0.29414 0.30171 0.30539 0.31040 0.32532 Eigenvalues --- 0.33259 0.34117 0.34400 0.34854 0.34996 Eigenvalues --- 0.35166 0.35224 0.35280 0.35380 0.35415 Eigenvalues --- 0.35438 0.35447 0.35623 0.35699 0.35786 Eigenvalues --- 0.36001 0.36215 0.36829 0.40410 0.42017 Eigenvalues --- 0.42321 0.42569 0.44358 0.45837 0.46633 Eigenvalues --- 0.46777 0.47921 0.48387 0.49213 0.50456 Eigenvalues --- 0.50918 0.51285 0.52168 0.52484 0.53606 Eigenvalues --- 0.54916 0.56512 0.56897 0.58204 0.61386 Eigenvalues --- 0.64640 0.68537 1.28378 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 95 94 93 92 91 90 89 88 87 86 RFO step: Lambda=-2.27407285D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.45112 0.54888 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000895 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29304 0.00000 -0.00000 0.00000 0.00000 3.29304 R2 3.24018 0.00000 0.00000 -0.00000 0.00000 3.24018 R3 2.53678 -0.00000 -0.00000 -0.00000 -0.00000 2.53678 R4 2.55221 -0.00000 -0.00000 -0.00000 -0.00000 2.55221 R5 1.84800 -0.00000 0.00000 -0.00000 -0.00000 1.84800 R6 2.60080 -0.00000 0.00000 0.00000 0.00000 2.60080 R7 2.55997 0.00000 -0.00000 0.00000 -0.00000 2.55997 R8 2.49910 0.00000 -0.00000 0.00000 0.00000 2.49910 R9 2.55995 -0.00000 0.00000 -0.00000 -0.00000 2.55995 R10 2.49648 -0.00000 0.00000 0.00000 0.00000 2.49648 R11 2.53354 0.00000 0.00000 -0.00000 -0.00000 2.53354 R12 2.74557 -0.00000 0.00000 0.00000 0.00000 2.74557 R13 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-0.00000 -0.00000 0.02182 D91 0.00885 -0.00000 -0.00000 -0.00000 -0.00000 0.00885 D92 -3.12023 -0.00000 -0.00000 -0.00000 -0.00000 -3.12023 D93 3.13425 0.00000 0.00000 0.00000 0.00000 3.13425 D94 -0.00632 0.00000 0.00000 0.00000 0.00000 -0.00632 D95 -0.00689 0.00000 0.00000 0.00000 0.00000 -0.00689 D96 3.13573 -0.00000 0.00000 0.00000 0.00000 3.13573 D97 -0.00478 -0.00000 0.00000 0.00000 0.00000 -0.00478 D98 -3.14010 0.00000 0.00000 0.00000 0.00000 -3.14010 D99 3.12451 -0.00000 -0.00000 0.00000 0.00000 3.12451 D100 -0.01082 -0.00000 0.00000 0.00000 0.00000 -0.01082 D101 -0.00135 0.00000 0.00000 0.00000 0.00000 -0.00135 D102 -3.13954 0.00000 0.00000 0.00000 0.00000 -3.13954 D103 3.13399 0.00000 0.00000 0.00000 0.00000 3.13399 D104 -0.00420 0.00000 0.00000 0.00000 0.00000 -0.00420 D105 0.00328 -0.00000 -0.00000 -0.00000 -0.00000 0.00328 D106 -3.14003 0.00000 -0.00000 0.00000 -0.00000 -3.14003 D107 3.14146 -0.00000 -0.00000 -0.00000 -0.00000 3.14146 D108 -0.00185 -0.00000 -0.00000 -0.00000 -0.00000 -0.00185 D109 0.00090 -0.00000 -0.00000 -0.00000 -0.00000 0.00090 D110 3.14146 0.00000 0.00000 0.00000 0.00000 3.14146 D111 -3.13897 -0.00000 -0.00000 -0.00000 -0.00000 -3.13897 D112 0.00159 0.00000 0.00000 -0.00000 0.00000 0.00159 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000039 0.000006 NO RMS Displacement 0.000009 0.000004 NO Predicted change in Energy=-1.164325D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.698633 5.255615 7.297031 2 9 0 -1.098351 8.020876 3.889242 3 9 0 3.916393 9.708274 4.006330 4 8 0 3.114786 5.639114 4.848443 5 1 0 3.293419 5.419491 3.912399 6 7 0 5.245581 7.458525 0.932354 7 7 0 4.379161 6.034008 2.446610 8 7 0 4.970323 7.082083 3.068858 9 7 0 2.057546 7.509883 8.469821 10 7 0 -0.507705 9.397694 15.390482 11 6 0 4.568132 6.309407 1.168448 12 6 0 5.475845 7.918185 2.150799 13 6 0 4.955344 7.170360 4.518990 14 6 0 3.553387 6.928331 5.047694 15 6 0 2.441477 8.032681 4.942331 16 6 0 1.081354 7.560694 4.600097 17 6 0 0.135998 8.437686 4.212827 18 6 0 0.376375 9.857404 4.376380 19 6 0 1.664956 10.258636 4.339098 20 6 0 2.680457 9.398547 4.454179 21 6 0 3.101077 7.551030 6.299581 22 6 0 2.320460 6.882261 7.360414 23 6 0 1.044216 5.475813 8.866492 24 6 0 1.333873 6.725485 9.339875 25 6 0 0.939465 7.282818 10.648345 26 6 0 0.403391 6.470794 11.655541 27 6 0 0.027340 7.009765 12.875256 28 6 0 0.189749 8.380487 13.107041 29 6 0 0.730869 9.201246 12.111658 30 6 0 1.101378 8.651352 10.894492 31 6 0 -0.195971 8.943283 14.369969 32 1 0 4.204415 5.657432 0.387758 33 1 0 5.989683 8.831465 2.410311 34 1 0 0.851255 6.506413 4.679743 35 1 0 -0.454237 10.488462 4.687166 36 1 0 3.741214 8.326387 6.707725 37 1 0 0.481636 4.685472 9.341285 38 1 0 0.286157 5.404483 11.497228 39 1 0 -0.385521 6.374021 13.650081 40 1 0 0.857251 10.262456 12.293533 41 1 0 1.520971 9.280576 10.118833 42 1 0 5.341384 8.145043 4.803993 43 1 0 5.601833 6.391962 4.932269 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.204114 0.000000 3 F 5.964340 5.292322 0.000000 4 O 2.854495 4.933901 4.231997 0.000000 5 H 3.745121 5.104448 4.334811 0.977917 0.000000 6 N 7.612015 7.021745 4.034532 4.815216 4.104786 7 N 5.596223 6.002664 4.018347 2.742879 1.924839 8 N 5.649548 6.195415 2.981024 2.948237 2.507545 9 N 2.566316 5.585919 5.311402 4.210928 5.164031 10 N 9.355678 11.598406 12.217529 11.763671 12.728749 11 C 6.848652 6.514667 4.475560 4.012963 3.153746 12 C 6.916669 6.800939 3.013188 4.248064 3.756286 13 C 4.689342 6.145501 2.789847 2.416798 2.489074 14 C 3.361192 4.916740 2.990702 1.376282 1.906063 15 C 3.715983 3.693172 2.420554 2.488237 2.935188 16 C 3.601094 2.338417 3.605843 2.808735 3.154506 17 C 4.698905 1.342407 3.993547 4.136325 4.378249 18 C 5.608479 2.405194 3.562429 5.051308 5.330995 19 C 5.812119 3.584104 2.341495 4.868411 5.123601 20 C 5.119538 4.061591 1.350569 3.804921 4.062282 21 C 2.868918 4.864739 3.252298 2.400294 3.206102 22 C 1.742603 5.003373 4.667251 2.913136 3.869774 23 C 1.714631 5.986732 7.055799 4.523124 5.441059 24 C 2.542986 6.107630 6.634240 4.952253 5.916328 25 C 3.989636 7.098091 7.672112 6.408795 7.374691 26 C 4.706477 8.060606 9.018474 7.374275 8.331491 27 C 6.081682 9.112517 10.053085 8.708658 9.671042 28 C 6.767405 9.314308 9.923398 9.180164 10.146019 29 C 6.299620 8.505729 8.723587 8.433631 9.385957 30 C 4.982918 7.369520 7.515861 7.048553 7.999975 31 C 8.198468 10.559865 11.175945 10.608398 11.573838 32 H 7.360601 6.779792 5.439333 4.591877 3.648236 33 H 7.421580 7.285912 2.759457 4.939699 4.600834 34 H 3.022043 2.592190 4.483355 2.429864 2.781076 35 H 6.231286 2.672180 4.491618 6.023297 6.351351 36 H 3.734844 5.608794 3.039381 3.327278 4.057636 37 H 2.446451 6.583772 8.092456 5.294199 6.157736 38 H 4.433837 8.163567 9.370954 7.229283 8.159257 39 H 6.779069 9.924426 11.073646 9.500583 10.453142 40 H 7.123301 8.915220 8.851169 9.049923 9.981614 41 H 4.918785 6.874263 6.579032 6.601326 7.521261 42 H 5.275763 6.505565 2.260654 3.352522 3.523881 43 H 4.703016 6.973789 3.833536 2.599848 2.704553 6 7 8 9 10 6 N 0.000000 7 N 2.252311 0.000000 8 N 2.186807 1.354668 0.000000 9 N 8.184108 6.621719 6.151235 0.000000 10 N 15.681141 14.238668 13.681860 7.618392 0.000000 11 C 1.354677 1.321081 2.090537 7.813721 15.413238 12 C 1.322467 2.200077 1.340690 7.195937 14.604144 13 C 3.609881 2.432702 1.452894 4.911372 12.369125 14 C 4.481144 2.871820 2.438676 3.779775 11.382596 15 C 4.926720 3.738707 3.287643 3.586629 10.941883 16 C 5.550096 4.224193 4.206880 3.991278 11.060385 17 C 6.150456 5.186677 5.149468 4.761844 11.237257 18 C 6.428461 5.862138 5.524163 5.009336 11.059086 19 C 5.680441 5.366181 4.757042 4.977213 11.295786 20 C 4.769361 4.270369 3.539577 4.481121 11.391536 21 C 5.780535 4.333617 3.761856 2.408442 9.953792 22 C 7.085786 5.394742 5.047688 1.301468 8.877383 23 C 9.194193 7.255917 7.183800 2.306864 7.768659 24 C 9.301894 7.567629 7.257864 1.376944 6.866001 25 C 10.628923 8.981063 8.587010 2.459193 5.390257 26 C 11.807166 10.040017 9.744828 3.736943 4.831835 27 C 13.040872 11.342270 10.981974 4.876444 3.509251 28 C 13.214933 11.691959 11.193966 5.074488 2.595238 29 C 12.181812 10.805303 10.209606 4.228919 3.510463 30 C 10.855481 9.431917 8.869718 2.845389 4.833229 31 C 14.573418 13.098175 12.564624 6.476474 1.159791 32 H 2.150476 2.100290 3.131220 8.565066 16.164015 33 H 2.150119 3.228136 2.129111 7.343428 14.526579 34 H 5.853166 4.201925 4.460165 4.102046 11.177040 35 H 7.467735 6.944349 6.606678 5.430420 10.758885 36 H 6.030856 4.880479 4.037370 2.570292 9.725805 37 H 10.054608 8.034040 8.076844 3.349663 7.731534 38 H 11.850382 9.953023 9.787399 4.090932 5.633239 39 H 13.950845 12.179309 11.880602 5.838994 3.490920 40 H 12.497834 11.280315 10.588992 4.861907 3.493138 41 H 10.078888 8.807522 8.150678 2.478408 5.649738 42 H 3.933202 3.307506 2.068397 4.962390 12.159553 43 H 4.154972 2.793126 2.085035 5.130887 12.479388 11 12 13 14 15 11 C 0.000000 12 C 2.092157 0.000000 13 C 3.480992 2.537418 0.000000 14 C 4.057256 3.614921 1.517758 0.000000 15 C 4.662031 4.124699 2.691160 1.570679 0.000000 16 C 5.049708 5.043650 3.894449 2.590593 1.479808 17 C 5.782874 5.747678 4.992589 3.828015 2.451823 18 C 6.360027 5.892229 5.311073 4.373047 2.813283 19 C 5.837625 4.978879 4.516244 3.893483 2.433465 20 C 4.888981 3.912956 3.184985 2.686305 1.470031 21 C 5.479270 4.794446 2.598792 1.469544 1.584042 22 C 6.612158 6.178161 3.885782 2.621241 2.680529 23 C 8.507218 8.408629 6.088447 4.794681 4.887633 24 C 8.798055 8.382199 6.045982 4.836342 4.719528 25 C 10.197216 9.653534 7.328638 6.190763 5.947851 26 C 11.284956 10.870365 8.493529 7.334539 7.187522 27 C 12.576114 12.063391 9.702484 8.585474 8.354981 28 C 12.883696 12.173568 9.895955 8.853016 8.476658 29 C 11.951618 11.107643 8.922964 7.939291 7.462638 30 C 10.587683 9.804369 7.595618 6.570099 6.132442 31 C 14.279851 13.510308 11.257046 10.248050 9.831871 32 H 1.080203 3.136216 4.463174 4.873810 5.430828 33 H 3.150208 1.079563 2.876743 4.063649 4.431584 34 H 5.116950 5.456692 4.160555 2.759515 2.219742 35 H 7.420921 6.943007 6.348358 5.372668 3.805408 36 H 5.952780 4.892969 2.757004 2.178427 2.211831 37 H 9.280727 9.332505 7.031591 5.735939 5.864775 38 H 11.217749 10.982135 8.579944 7.388734 7.383733 39 H 13.428851 12.998982 10.608290 9.477517 9.304192 40 H 12.375975 11.388681 9.316594 8.419484 7.843586 41 H 9.910723 8.999260 6.899722 5.948127 5.403771 42 H 4.145440 2.666268 1.086398 2.176399 2.905378 43 H 3.904062 3.175185 1.093001 2.120648 3.560886 16 17 18 19 20 16 C 0.000000 17 C 1.346399 0.000000 18 C 2.412866 1.449183 0.000000 19 C 2.772653 2.381074 1.350117 0.000000 20 C 2.440518 2.730526 2.350616 1.335754 0.000000 21 C 2.639625 3.732612 4.054882 3.638278 2.644948 22 C 3.100807 4.135036 4.640625 4.577985 3.861022 23 C 4.748709 5.590541 6.309157 6.614984 6.126470 24 C 4.819423 5.536528 5.946595 6.131928 5.729622 25 C 6.056291 6.587501 6.803169 7.013446 6.773112 26 C 7.171249 7.702866 8.028452 8.334844 8.100393 27 C 8.360187 8.780002 8.970048 9.279167 9.146575 28 C 8.592737 8.894560 8.856667 9.087381 9.061572 29 C 7.696610 7.957915 7.771147 7.899574 7.904226 30 C 6.388219 6.754424 6.668281 6.773047 6.673036 31 C 9.949548 10.175134 10.051617 10.286475 10.334601 32 H 5.578504 6.238027 6.942821 6.575182 5.731856 33 H 5.522835 6.137569 6.035495 4.945736 3.930643 34 H 1.082034 2.111733 3.398041 3.854520 3.429475 35 H 3.307181 2.186105 1.088457 2.159849 3.326936 36 H 3.478971 4.385714 4.370506 3.695245 2.711679 37 H 5.577225 6.363934 7.170094 7.581707 7.136645 38 H 7.269939 7.892107 8.398996 8.758009 8.443326 39 H 9.244574 9.674319 9.935592 10.295101 10.154437 40 H 8.157126 8.315515 7.942079 7.995339 8.094806 41 H 5.797215 6.124501 5.883757 5.863674 5.783305 42 H 4.304753 5.247014 5.269378 4.266091 2.962123 43 H 4.680919 5.880301 6.294737 5.549957 4.219309 21 22 23 24 25 21 C 0.000000 22 C 1.477153 0.000000 23 C 3.889246 2.423875 0.000000 24 C 3.612191 2.217251 1.367359 0.000000 25 C 4.863770 3.588606 2.539929 1.475897 0.000000 26 C 6.093499 4.721502 3.029758 2.508580 1.400429 27 C 7.278759 5.973955 4.411035 3.779783 2.421913 28 C 7.450191 6.309385 5.210518 4.270783 2.795020 29 C 6.490095 5.520762 4.950569 3.765075 2.421810 30 C 5.130567 4.135886 3.768302 2.485931 1.399889 31 C 8.828367 7.727490 6.621908 5.706216 4.230466 32 H 6.304976 7.325805 9.050347 9.461561 10.889510 33 H 5.010985 6.462670 8.797745 8.609911 9.786123 34 H 2.962567 3.079906 4.316045 4.690175 6.019535 35 H 4.885555 5.277299 6.696176 6.245400 6.910442 36 H 1.085143 2.128390 4.478822 3.909781 4.946445 37 H 4.932024 3.482960 1.080076 2.210874 2.943505 38 H 6.288639 4.841018 2.738706 2.738052 2.162304 39 H 8.220193 6.865899 5.072834 4.653786 3.404691 40 H 6.950830 6.156490 5.889950 4.632648 3.404650 41 H 4.480485 3.741654 4.033841 2.677736 2.146991 42 H 2.758371 4.154020 6.488015 6.216873 7.367277 43 H 3.076810 4.111409 6.090100 6.144405 7.429996 26 27 28 29 30 26 C 0.000000 27 C 1.385499 0.000000 28 C 2.408199 1.399636 0.000000 29 C 2.787589 2.425000 1.399016 0.000000 30 C 2.412719 2.787793 2.408279 1.386057 0.000000 31 C 3.720289 2.454083 1.435446 2.454699 3.721193 32 H 11.919407 13.236856 13.612962 12.730827 11.357106 33 H 11.056839 12.181264 12.176315 11.041195 9.793329 34 H 6.990251 8.252190 8.658470 7.906325 6.579243 35 H 8.089217 8.909437 8.703595 7.627875 6.657762 36 H 6.250213 7.318797 7.318953 6.247403 4.960177 37 H 2.923915 4.254136 5.283867 5.303706 4.304038 38 H 1.084356 2.131403 3.384877 3.871783 3.401476 39 H 2.147077 1.083965 2.156788 3.406799 3.871741 40 H 3.871656 3.406927 2.156191 1.084074 2.147689 41 H 3.391951 3.871096 3.392890 2.145205 1.083341 42 H 8.609912 9.730016 9.774220 8.704848 7.438291 43 H 8.498965 9.723564 10.003589 9.119320 7.804297 31 32 33 34 35 31 C 0.000000 32 H 15.022065 0.000000 33 H 13.465074 4.165620 0.000000 34 H 10.046666 5.512312 6.079443 0.000000 35 H 9.808718 7.970370 7.032340 4.190594 0.000000 36 H 8.636664 6.876035 4.876318 3.972013 5.134105 37 H 6.623878 9.745227 9.775799 5.018209 7.497425 38 H 4.583469 11.782914 11.262614 6.929047 8.530649 39 H 2.674934 14.052410 13.153505 9.056165 9.862413 40 H 2.676020 13.196864 11.227985 8.489858 7.721910 41 H 4.597153 10.724824 8.921456 6.142329 5.904527 42 H 11.081849 5.194617 2.573165 4.781403 6.252558 43 H 11.366352 4.810913 3.530138 4.758662 7.315557 36 37 38 39 40 36 H 0.000000 37 H 5.551284 0.000000 38 H 6.588951 2.281070 0.000000 39 H 8.308910 4.708384 2.454778 0.000000 40 H 6.577754 6.321361 4.955820 4.301701 0.000000 41 H 4.180384 4.774912 4.295211 4.955047 2.476678 42 H 2.493517 7.494852 8.824137 10.685843 8.982432 43 H 3.218097 6.969072 8.504718 10.575868 9.574967 41 42 43 41 H 0.000000 42 H 6.643230 0.000000 43 H 7.204025 1.776959 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3249914 0.0642611 0.0618947 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.0081973539 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2862.9740762833 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ 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-94797.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= 36561243. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1280. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2863 1721. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1314. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2157 375. Error on total polarization charges = 0.00838 SCF Done: E(RwB97XD) = -1754.31092692 A.U. after 4 cycles NFock= 4 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 0.000001593 -0.000000286 0.000000111 2 9 -0.000000199 -0.000002445 -0.000000176 3 9 -0.000001342 0.000001091 -0.000000029 4 8 0.000001463 0.000000639 0.000000103 5 1 0.000001660 0.000000603 0.000000180 6 7 0.000000322 0.000001845 0.000000137 7 7 0.000001314 0.000001297 0.000000151 8 7 0.000000506 0.000001797 0.000000189 9 7 0.000000014 -0.000000001 -0.000000067 10 7 -0.000001646 -0.000001372 -0.000000147 11 6 0.000001117 0.000001325 0.000000176 12 6 -0.000000033 0.000002052 0.000000122 13 6 0.000000419 0.000001830 0.000000137 14 6 0.000000464 0.000000703 0.000000107 15 6 -0.000000231 0.000000226 -0.000000059 16 6 0.000000165 -0.000000882 -0.000000001 17 6 -0.000000457 -0.000001563 -0.000000105 18 6 -0.000001522 -0.000001458 -0.000000199 19 6 -0.000001667 -0.000000367 -0.000000188 20 6 -0.000001225 0.000000081 -0.000000057 21 6 0.000000102 0.000000620 0.000000028 22 6 0.000000497 0.000000164 0.000000058 23 6 0.000001408 -0.000000706 0.000000050 24 6 0.000000479 -0.000000452 0.000000031 25 6 0.000000058 -0.000000641 -0.000000031 26 6 0.000000563 -0.000000979 0.000000011 27 6 0.000000151 -0.000001029 -0.000000006 28 6 -0.000000832 -0.000001017 -0.000000074 29 6 -0.000001391 -0.000000774 -0.000000036 30 6 -0.000000911 -0.000000508 -0.000000070 31 6 -0.000001175 -0.000001362 -0.000000431 32 1 0.000001625 0.000001073 0.000000192 33 1 -0.000000695 0.000002443 0.000000110 34 1 0.000000849 -0.000001015 0.000000011 35 1 -0.000001938 -0.000001938 -0.000000291 36 1 -0.000000513 0.000001067 0.000000034 37 1 0.000001907 -0.000001046 0.000000091 38 1 0.000001318 -0.000001069 0.000000032 39 1 0.000000564 -0.000001408 -0.000000072 40 1 -0.000002087 -0.000000647 -0.000000214 41 1 -0.000001309 -0.000000271 -0.000000128 42 1 -0.000000313 0.000002092 0.000000099 43 1 0.000000927 0.000002290 0.000000221 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002445 RMS 0.000000964 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000221 RMS 0.000000032 Search for a local minimum. Step number 96 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 96 DE= -6.00D-11 DEPred=-1.16D-11 R= 5.16D+00 Trust test= 5.16D+00 RLast= 3.92D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 -1 -1 0 0 0 -1 -1 0 -1 -1 0 0 -1 -1 0 ITU= -1 -1 -1 0 0 -1 0 -1 -1 0 0 0 -1 0 -1 0 -1 -1 0 -1 ITU= 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 ITU= 0 -1 -1 -1 -1 0 -1 -1 0 -1 -1 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 1 1 1 1 1 1 1 1 -1 1 0 Eigenvalues --- 0.00194 0.00228 0.00334 0.00956 0.01147 Eigenvalues --- 0.01228 0.01543 0.01586 0.01663 0.01816 Eigenvalues --- 0.01863 0.01961 0.01979 0.02046 0.02102 Eigenvalues --- 0.02110 0.02144 0.02157 0.02164 0.02197 Eigenvalues --- 0.02212 0.02226 0.02250 0.02258 0.02389 Eigenvalues --- 0.02467 0.02525 0.02547 0.02598 0.02771 Eigenvalues --- 0.03154 0.03500 0.05038 0.05354 0.05668 Eigenvalues --- 0.05822 0.06123 0.06578 0.06818 0.07332 Eigenvalues --- 0.07891 0.08241 0.09228 0.10196 0.12175 Eigenvalues --- 0.13090 0.15031 0.15856 0.15933 0.15972 Eigenvalues --- 0.15985 0.16001 0.16010 0.16019 0.16128 Eigenvalues --- 0.16613 0.17685 0.19230 0.20536 0.20808 Eigenvalues --- 0.22038 0.22715 0.22934 0.23006 0.23872 Eigenvalues --- 0.24032 0.24314 0.24613 0.24722 0.25008 Eigenvalues --- 0.25090 0.25508 0.25514 0.26015 0.28193 Eigenvalues --- 0.29334 0.29952 0.30425 0.30996 0.32366 Eigenvalues --- 0.33299 0.34230 0.34405 0.34805 0.35003 Eigenvalues --- 0.35161 0.35182 0.35282 0.35388 0.35416 Eigenvalues --- 0.35446 0.35464 0.35627 0.35688 0.35788 Eigenvalues --- 0.36001 0.36219 0.36939 0.40508 0.42014 Eigenvalues --- 0.42299 0.42566 0.44452 0.45834 0.46588 Eigenvalues --- 0.46643 0.47806 0.48228 0.49067 0.50372 Eigenvalues --- 0.51061 0.51318 0.51948 0.52464 0.53584 Eigenvalues --- 0.54922 0.56511 0.56883 0.58212 0.61335 Eigenvalues --- 0.64612 0.68562 1.28461 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 96 95 94 93 92 91 90 89 88 87 RFO step: Lambda=-1.27731303D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.94245939D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001304 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29304 0.00000 0.00000 -0.00000 -0.00000 3.29304 R2 3.24018 0.00000 0.00000 -0.00000 -0.00000 3.24018 R3 2.53678 0.00000 0.00000 0.00000 0.00000 2.53678 R4 2.55221 0.00000 0.00000 0.00000 0.00000 2.55221 R5 1.84800 -0.00000 0.00000 0.00000 0.00000 1.84800 R6 2.60080 -0.00000 0.00000 -0.00000 -0.00000 2.60080 R7 2.55997 0.00000 0.00000 -0.00000 -0.00000 2.55997 R8 2.49910 0.00000 0.00000 0.00000 0.00000 2.49910 R9 2.55995 0.00000 0.00000 0.00000 0.00000 2.55995 R10 2.49648 -0.00000 0.00000 0.00000 0.00000 2.49648 R11 2.53354 -0.00000 0.00000 0.00000 0.00000 2.53354 R12 2.74557 -0.00000 0.00000 -0.00000 -0.00000 2.74557 R13 2.45942 -0.00000 0.00000 0.00000 0.00000 2.45942 R14 2.60205 0.00000 0.00000 -0.00000 -0.00000 2.60205 R15 2.19169 0.00000 0.00000 0.00000 0.00000 2.19169 R16 2.04129 -0.00000 0.00000 -0.00000 -0.00000 2.04129 R17 2.04008 0.00000 0.00000 -0.00000 -0.00000 2.04008 R18 2.86815 -0.00000 0.00000 -0.00000 -0.00000 2.86815 R19 2.05300 -0.00000 0.00000 -0.00000 -0.00000 2.05300 R20 2.06547 0.00000 0.00000 0.00000 0.00000 2.06547 R21 2.96815 -0.00000 0.00000 0.00000 0.00000 2.96816 R22 2.77704 -0.00000 0.00000 -0.00000 -0.00000 2.77703 R23 2.79643 -0.00000 0.00000 -0.00000 -0.00000 2.79643 R24 2.77796 -0.00000 0.00000 -0.00000 -0.00000 2.77796 R25 2.99340 0.00000 0.00000 0.00000 0.00000 2.99341 R26 2.54433 -0.00000 0.00000 0.00000 0.00000 2.54433 R27 2.04475 -0.00000 0.00000 -0.00000 -0.00000 2.04475 R28 2.73856 -0.00000 0.00000 -0.00000 -0.00000 2.73856 R29 2.55135 0.00000 0.00000 0.00000 0.00000 2.55135 R30 2.05689 0.00000 0.00000 0.00000 0.00000 2.05689 R31 2.52421 0.00000 0.00000 0.00000 0.00000 2.52421 R32 2.79141 -0.00000 0.00000 -0.00000 -0.00000 2.79141 R33 2.05062 -0.00000 0.00000 -0.00000 -0.00000 2.05062 R34 2.58393 0.00000 0.00000 0.00000 0.00000 2.58393 R35 2.04105 0.00000 0.00000 0.00000 0.00000 2.04105 R36 2.78904 0.00000 0.00000 0.00000 0.00000 2.78904 R37 2.64643 0.00000 0.00000 0.00000 0.00000 2.64643 R38 2.64541 0.00000 0.00000 -0.00000 -0.00000 2.64541 R39 2.61821 -0.00000 0.00000 0.00000 0.00000 2.61821 R40 2.04914 0.00000 0.00000 0.00000 0.00000 2.04914 R41 2.64493 -0.00000 0.00000 -0.00000 -0.00000 2.64493 R42 2.04840 -0.00000 0.00000 -0.00000 -0.00000 2.04840 R43 2.64376 -0.00000 0.00000 -0.00000 -0.00000 2.64376 R44 2.71260 -0.00000 0.00000 -0.00000 -0.00000 2.71260 R45 2.61927 -0.00000 0.00000 0.00000 0.00000 2.61927 R46 2.04860 -0.00000 0.00000 -0.00000 -0.00000 2.04860 R47 2.04722 0.00000 0.00000 0.00000 0.00000 2.04722 A1 1.55382 0.00000 0.00000 0.00000 0.00000 1.55382 A2 1.86579 0.00000 0.00000 0.00000 0.00000 1.86579 A3 1.79398 0.00000 0.00000 -0.00000 -0.00000 1.79398 A4 1.79334 0.00000 0.00000 -0.00000 -0.00000 1.79334 A5 1.90975 -0.00000 0.00000 0.00000 0.00000 1.90975 A6 2.09552 -0.00000 0.00000 -0.00000 -0.00000 2.09552 A7 2.27767 0.00000 0.00000 0.00000 0.00000 2.27767 A8 1.94989 0.00000 0.00000 0.00000 0.00000 1.94989 A9 2.00092 -0.00000 0.00000 0.00000 0.00000 2.00092 A10 2.15845 0.00000 0.00000 -0.00000 -0.00000 2.15845 A11 2.12382 0.00000 0.00000 -0.00000 -0.00000 2.12382 A12 1.92676 -0.00000 0.00000 0.00000 0.00000 1.92676 A13 2.21229 0.00000 0.00000 -0.00000 -0.00000 2.21229 A14 2.14413 -0.00000 0.00000 0.00000 0.00000 2.14413 A15 1.92572 -0.00000 0.00000 -0.00000 -0.00000 1.92572 A16 1.88882 0.00000 0.00000 0.00000 0.00000 1.88882 A17 1.90501 0.00000 0.00000 -0.00000 -0.00000 1.90501 A18 1.96050 -0.00000 0.00000 0.00000 0.00000 1.96050 A19 1.87661 0.00000 0.00000 0.00000 0.00000 1.87661 A20 1.90664 -0.00000 0.00000 0.00000 0.00000 1.90664 A21 1.97503 0.00000 0.00000 -0.00000 -0.00000 1.97503 A22 2.00789 0.00000 0.00000 -0.00000 -0.00000 2.00789 A23 2.00664 0.00000 0.00000 -0.00000 -0.00000 2.00664 A24 2.11579 -0.00000 0.00000 -0.00000 -0.00000 2.11579 A25 2.11004 -0.00000 0.00000 0.00000 0.00000 2.11004 A26 2.02853 -0.00000 0.00000 -0.00000 -0.00000 2.02853 A27 2.16575 -0.00000 0.00000 -0.00000 -0.00000 2.16575 A28 1.94870 0.00000 0.00000 0.00000 0.00000 1.94870 A29 2.07590 -0.00000 0.00000 0.00000 0.00000 2.07591 A30 2.09365 0.00000 0.00000 -0.00000 -0.00000 2.09364 A31 2.09916 0.00000 0.00000 -0.00000 -0.00000 2.09916 A32 2.08197 -0.00000 0.00000 0.00000 0.00000 2.08197 A33 2.10193 -0.00000 0.00000 -0.00000 -0.00000 2.10193 A34 2.10913 0.00000 0.00000 -0.00000 -0.00000 2.10913 A35 2.07591 -0.00000 0.00000 -0.00000 -0.00000 2.07591 A36 2.08196 0.00000 0.00000 0.00000 0.00000 2.08196 A37 2.03346 0.00000 0.00000 0.00000 0.00000 2.03346 A38 2.06421 -0.00000 0.00000 -0.00000 -0.00000 2.06420 A39 2.16991 -0.00000 0.00000 -0.00000 -0.00000 2.16991 A40 2.13159 -0.00000 0.00000 -0.00000 -0.00000 2.13159 A41 2.06231 -0.00000 0.00000 -0.00000 -0.00000 2.06231 A42 2.11704 -0.00000 0.00000 -0.00000 -0.00000 2.11704 A43 2.09820 0.00000 0.00000 0.00000 0.00000 2.09820 A44 2.19272 0.00000 0.00000 0.00000 0.00000 2.19272 A45 2.02819 -0.00000 0.00000 -0.00000 -0.00000 2.02819 A46 2.13288 -0.00000 0.00000 0.00000 0.00000 2.13288 A47 1.92906 -0.00000 0.00000 -0.00000 -0.00000 1.92906 A48 1.94456 -0.00000 0.00000 -0.00000 -0.00000 1.94456 A49 1.99223 -0.00000 0.00000 0.00000 0.00000 1.99223 A50 2.19576 0.00000 0.00000 0.00000 0.00000 2.19576 A51 2.09509 -0.00000 0.00000 -0.00000 -0.00000 2.09509 A52 1.93201 -0.00000 0.00000 0.00000 0.00000 1.93201 A53 2.10273 0.00000 0.00000 -0.00000 -0.00000 2.10273 A54 2.24839 0.00000 0.00000 0.00000 0.00000 2.24839 A55 1.99678 -0.00000 0.00000 -0.00000 -0.00000 1.99678 A56 2.07776 -0.00000 0.00000 -0.00000 -0.00000 2.07776 A57 2.20861 0.00000 0.00000 0.00000 0.00000 2.20861 A58 2.11876 0.00000 0.00000 0.00000 0.00000 2.11876 A59 2.08765 -0.00000 0.00000 -0.00000 -0.00000 2.08765 A60 2.07678 -0.00000 0.00000 -0.00000 -0.00000 2.07678 A61 2.10771 -0.00000 0.00000 -0.00000 -0.00000 2.10771 A62 2.10200 0.00000 0.00000 0.00000 0.00000 2.10200 A63 2.07341 0.00000 0.00000 -0.00000 -0.00000 2.07341 A64 2.08894 0.00000 0.00000 0.00000 0.00000 2.08894 A65 2.09960 -0.00000 0.00000 -0.00000 -0.00000 2.09960 A66 2.09463 0.00000 0.00000 0.00000 0.00000 2.09463 A67 2.09625 0.00000 0.00000 0.00000 0.00000 2.09625 A68 2.09265 -0.00000 0.00000 0.00000 0.00000 2.09265 A69 2.09428 -0.00000 0.00000 -0.00000 -0.00000 2.09428 A70 2.08913 0.00000 0.00000 0.00000 0.00000 2.08913 A71 2.09442 0.00000 0.00000 0.00000 0.00000 2.09442 A72 2.09963 -0.00000 0.00000 -0.00000 -0.00000 2.09963 A73 2.10754 -0.00000 0.00000 0.00000 0.00000 2.10754 A74 2.07912 0.00000 0.00000 0.00000 0.00000 2.07912 A75 2.09653 0.00000 0.00000 -0.00000 -0.00000 2.09653 A76 3.14130 0.00000 0.00000 0.00000 0.00000 3.14130 A77 3.14161 -0.00000 0.00000 0.00000 0.00000 3.14161 D1 0.00755 0.00000 0.00000 0.00000 0.00000 0.00755 D2 3.13403 0.00000 0.00000 0.00000 0.00000 3.13403 D3 -0.00857 -0.00000 0.00000 -0.00000 -0.00000 -0.00857 D4 3.12222 -0.00000 0.00000 0.00000 0.00000 3.12222 D5 -0.84982 0.00000 0.00000 0.00001 0.00001 -0.84981 D6 1.68634 -0.00000 0.00000 0.00000 0.00000 1.68634 D7 2.90928 0.00000 0.00000 0.00000 0.00000 2.90928 D8 -0.00811 0.00000 0.00000 -0.00000 -0.00000 -0.00811 D9 3.13417 0.00000 0.00000 0.00000 0.00000 3.13417 D10 0.00724 -0.00000 0.00000 0.00000 0.00000 0.00724 D11 -3.13091 0.00000 0.00000 0.00000 0.00000 -3.13091 D12 -0.00063 -0.00000 0.00000 0.00000 0.00000 -0.00063 D13 3.11945 -0.00000 0.00000 -0.00000 -0.00000 3.11945 D14 0.00553 -0.00000 0.00000 -0.00000 -0.00000 0.00553 D15 -3.13674 0.00000 0.00000 -0.00000 -0.00000 -3.13674 D16 -0.00442 0.00000 0.00000 -0.00000 -0.00000 -0.00442 D17 3.13389 -0.00000 0.00000 -0.00000 -0.00000 3.13389 D18 -3.12153 0.00000 0.00000 0.00000 0.00000 -3.12152 D19 0.01678 -0.00000 0.00000 0.00000 0.00000 0.01678 D20 -0.84183 -0.00000 0.00000 -0.00001 -0.00001 -0.84184 D21 -2.99326 -0.00000 0.00000 -0.00001 -0.00001 -2.99327 D22 1.21666 -0.00000 0.00000 -0.00001 -0.00001 1.21665 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0.00000 0.00000 -0.00001 -0.00001 2.44868 D42 -0.10131 0.00000 0.00000 -0.00000 -0.00000 -0.10131 D43 0.07858 -0.00000 0.00000 0.00000 0.00000 0.07858 D44 2.67211 -0.00000 0.00000 0.00000 0.00000 2.67211 D45 -2.39380 -0.00000 0.00000 0.00000 0.00000 -2.39380 D46 0.19973 -0.00000 0.00000 -0.00000 -0.00000 0.19973 D47 -2.89633 0.00000 0.00000 0.00001 0.00001 -2.89632 D48 0.26215 0.00000 0.00000 0.00001 0.00001 0.26216 D49 -0.27480 0.00000 0.00000 0.00001 0.00001 -0.27479 D50 2.88369 0.00000 0.00000 0.00001 0.00001 2.88370 D51 2.28130 0.00000 0.00000 0.00001 0.00001 2.28131 D52 -0.84340 0.00000 0.00000 0.00001 0.00001 -0.84339 D53 0.05890 -0.00000 0.00000 -0.00001 -0.00001 0.05888 D54 3.08812 -0.00000 0.00000 -0.00001 -0.00001 3.08811 D55 -2.51432 -0.00000 0.00000 -0.00001 -0.00001 -2.51434 D56 0.51490 -0.00000 0.00000 -0.00001 -0.00001 0.51489 D57 1.21945 -0.00000 0.00000 -0.00002 -0.00002 1.21944 D58 -2.03451 -0.00000 0.00000 -0.00001 -0.00001 -2.03452 D59 -0.22433 -0.00000 0.00000 -0.00000 -0.00000 -0.22433 D60 -2.56577 -0.00000 0.00000 -0.00000 -0.00000 -2.56578 D61 2.28271 -0.00000 0.00000 -0.00000 -0.00000 2.28271 D62 -0.05874 0.00000 0.00000 0.00000 0.00000 -0.05874 D63 3.13203 -0.00000 0.00000 -0.00000 -0.00000 3.13203 D64 -0.20394 0.00000 0.00000 -0.00000 -0.00000 -0.20394 D65 -0.02665 -0.00000 0.00000 0.00000 0.00000 -0.02665 D66 2.92057 0.00000 0.00000 -0.00000 -0.00000 2.92057 D67 -2.83768 -0.00000 0.00000 -0.00000 -0.00000 -2.83769 D68 0.48450 -0.00000 0.00000 -0.00000 -0.00000 0.48449 D69 0.49456 -0.00000 0.00000 -0.00000 -0.00000 0.49456 D70 -2.46644 -0.00000 0.00000 -0.00000 -0.00000 -2.46645 D71 -0.25982 0.00000 0.00000 0.00000 0.00000 -0.25981 D72 2.68904 0.00000 0.00000 0.00000 0.00000 2.68904 D73 2.77081 0.00000 0.00000 0.00001 0.00001 2.77082 D74 -0.25483 0.00000 0.00000 0.00000 0.00000 -0.25482 D75 -0.06913 -0.00000 0.00000 -0.00001 -0.00001 -0.06914 D76 3.05653 0.00000 0.00000 -0.00001 -0.00001 3.05653 D77 1.26324 -0.00000 0.00000 -0.00001 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-0.00689 D96 3.13573 -0.00000 0.00000 0.00000 0.00000 3.13573 D97 -0.00478 -0.00000 0.00000 -0.00000 -0.00000 -0.00478 D98 -3.14010 -0.00000 0.00000 -0.00000 -0.00000 -3.14010 D99 3.12451 0.00000 0.00000 0.00000 0.00000 3.12451 D100 -0.01082 0.00000 0.00000 0.00000 0.00000 -0.01082 D101 -0.00135 0.00000 0.00000 0.00000 0.00000 -0.00135 D102 -3.13954 0.00000 0.00000 -0.00000 -0.00000 -3.13954 D103 3.13399 0.00000 0.00000 0.00000 0.00000 3.13399 D104 -0.00420 0.00000 0.00000 0.00000 0.00000 -0.00420 D105 0.00328 0.00000 0.00000 -0.00000 -0.00000 0.00328 D106 -3.14003 0.00000 0.00000 -0.00000 -0.00000 -3.14003 D107 3.14146 0.00000 0.00000 0.00000 0.00000 3.14146 D108 -0.00185 0.00000 0.00000 0.00000 0.00000 -0.00185 D109 0.00090 -0.00000 0.00000 -0.00000 -0.00000 0.00090 D110 3.14146 -0.00000 0.00000 -0.00000 -0.00000 3.14146 D111 -3.13897 -0.00000 0.00000 -0.00000 -0.00000 -3.13897 D112 0.00159 0.00000 0.00000 -0.00000 -0.00000 0.00159 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000083 0.000006 NO RMS Displacement 0.000013 0.000004 NO Predicted change in Energy=-4.271381D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.698621 5.255619 7.297028 2 9 0 -1.098343 8.020863 3.889212 3 9 0 3.916397 9.708279 4.006352 4 8 0 3.114788 5.639114 4.848446 5 1 0 3.293426 5.419489 3.912404 6 7 0 5.245568 7.458534 0.932358 7 7 0 4.379171 6.034005 2.446616 8 7 0 4.970323 7.082086 3.068862 9 7 0 2.057546 7.509882 8.469824 10 7 0 -0.507689 9.397691 15.390491 11 6 0 4.568134 6.309407 1.168453 12 6 0 5.475831 7.918195 2.150803 13 6 0 4.955345 7.170362 4.518995 14 6 0 3.553387 6.928332 5.047698 15 6 0 2.441475 8.032681 4.942331 16 6 0 1.081356 7.560690 4.600089 17 6 0 0.136002 8.437678 4.212806 18 6 0 0.376374 9.857397 4.376352 19 6 0 1.664954 10.258635 4.339083 20 6 0 2.680455 9.398547 4.454181 21 6 0 3.101073 7.551031 6.299582 22 6 0 2.320456 6.882261 7.360415 23 6 0 1.044206 5.475817 8.866491 24 6 0 1.333869 6.725486 9.339876 25 6 0 0.939465 7.282818 10.648348 26 6 0 0.403383 6.470796 11.655541 27 6 0 0.027336 7.009766 12.875257 28 6 0 0.189757 8.380485 13.107047 29 6 0 0.730885 9.201243 12.111667 30 6 0 1.101390 8.651350 10.894500 31 6 0 -0.195959 8.943280 14.369976 32 1 0 4.204421 5.657429 0.387764 33 1 0 5.989659 8.831481 2.410314 34 1 0 0.851257 6.506409 4.679739 35 1 0 -0.454244 10.488455 4.687122 36 1 0 3.741208 8.326390 6.707727 37 1 0 0.481622 4.685477 9.341282 38 1 0 0.286139 5.404486 11.497224 39 1 0 -0.385532 6.374023 13.650080 40 1 0 0.857277 10.262450 12.293546 41 1 0 1.520990 9.280572 10.118843 42 1 0 5.341384 8.145045 4.803999 43 1 0 5.601834 6.391963 4.932273 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.204113 0.000000 3 F 5.964333 5.292326 0.000000 4 O 2.854497 4.933896 4.231997 0.000000 5 H 3.745122 5.104441 4.334817 0.977917 0.000000 6 N 7.612010 7.021710 4.034537 4.815212 4.104782 7 N 5.596225 6.002654 4.018361 2.742880 1.924839 8 N 5.649549 6.195400 2.981030 2.948236 2.507543 9 N 2.566316 5.585942 5.311389 4.210927 5.164031 10 N 9.355678 11.598446 12.217513 11.763671 12.728749 11 C 6.848650 6.514642 4.475574 4.012961 3.153743 12 C 6.916666 6.800909 3.013187 4.248060 3.756282 13 C 4.689346 6.145495 2.789845 2.416797 2.489072 14 C 3.361193 4.916738 2.990699 1.376282 1.906063 15 C 3.715980 3.693171 2.420553 2.488238 2.935191 16 C 3.601090 2.338417 3.605845 2.808732 3.154506 17 C 4.698905 1.342407 3.993550 4.136322 4.378245 18 C 5.608480 2.405193 3.562429 5.051306 5.330992 19 C 5.812120 3.584106 2.341495 4.868412 5.123603 20 C 5.119535 4.061591 1.350569 3.804921 4.062285 21 C 2.868918 4.864743 3.252288 2.400294 3.206102 22 C 1.742603 5.003384 4.667241 2.913136 3.869774 23 C 1.714631 5.986742 7.055790 4.523125 5.441061 24 C 2.542986 6.107651 6.634228 4.952254 5.916329 25 C 3.989637 7.098120 7.672099 6.408795 7.374692 26 C 4.706477 8.060630 9.018462 7.374276 8.331492 27 C 6.081682 9.112546 10.053072 8.708659 9.671043 28 C 6.767405 9.314345 9.923383 9.180164 10.146020 29 C 6.299620 8.505772 8.723572 8.433631 9.385958 30 C 4.982918 7.369559 7.515846 7.048553 7.999976 31 C 8.198468 10.559904 11.175930 10.608397 11.573838 32 H 7.360599 6.779768 5.439349 4.591876 3.648234 33 H 7.421575 7.285877 2.759443 4.939694 4.600829 34 H 3.022036 2.592189 4.483359 2.429862 2.781077 35 H 6.231293 2.672177 4.491618 6.023298 6.351349 36 H 3.734846 5.608799 3.039364 3.327278 4.057636 37 H 2.446451 6.583780 8.092447 5.294201 6.157738 38 H 4.433837 8.163582 9.370943 7.229284 8.159259 39 H 6.779070 9.924451 11.073633 9.500583 10.453143 40 H 7.123301 8.915268 8.851153 9.049923 9.981615 41 H 4.918785 6.874306 6.579016 6.601325 7.521262 42 H 5.275766 6.505563 2.260648 3.352521 3.523880 43 H 4.703023 6.973784 3.833533 2.599848 2.704549 6 7 8 9 10 6 N 0.000000 7 N 2.252311 0.000000 8 N 2.186807 1.354668 0.000000 9 N 8.184102 6.621721 6.151233 0.000000 10 N 15.681133 14.238669 13.681856 7.618392 0.000000 11 C 1.354677 1.321081 2.090537 7.813719 15.413236 12 C 1.322467 2.200077 1.340690 7.195930 14.604135 13 C 3.609881 2.432701 1.452894 4.911371 12.369122 14 C 4.481140 2.871822 2.438675 3.779774 11.382595 15 C 4.926709 3.738712 3.287642 3.586632 10.941887 16 C 5.550076 4.224192 4.206873 3.991287 11.060399 17 C 6.150425 5.186671 5.149456 4.761863 11.237287 18 C 6.428428 5.862132 5.524151 5.009359 11.059121 19 C 5.680417 5.366182 4.757036 4.977227 11.295806 20 C 4.769349 4.270374 3.539576 4.481123 11.391539 21 C 5.780529 4.333619 3.761855 2.408442 9.953791 22 C 7.085780 5.394744 5.047687 1.301468 8.877383 23 C 9.194187 7.255919 7.183801 2.306864 7.768659 24 C 9.301888 7.567631 7.257863 1.376944 6.866000 25 C 10.628917 8.981065 8.587009 2.459193 5.390256 26 C 11.807161 10.040018 9.744828 3.736944 4.831834 27 C 13.040866 11.342272 10.981973 4.876445 3.509251 28 C 13.214926 11.691961 11.193963 5.074488 2.595237 29 C 12.181804 10.805304 10.209602 4.228919 3.510462 30 C 10.855473 9.431918 8.869714 2.845389 4.833229 31 C 14.573410 13.098176 12.564621 6.476474 1.159791 32 H 2.150476 2.100290 3.131220 8.565065 16.164015 33 H 2.150119 3.228136 2.129111 7.343418 14.526566 34 H 5.853151 4.201926 4.460160 4.102052 11.177051 35 H 7.467699 6.944343 6.606667 5.430453 10.758937 36 H 6.030851 4.880481 4.037370 2.570289 9.725801 37 H 10.054603 8.034042 8.076845 3.349663 7.731535 38 H 11.850378 9.953025 9.787400 4.090932 5.633239 39 H 13.950839 12.179311 11.880602 5.838995 3.490920 40 H 12.497826 11.280316 10.588988 4.861906 3.493138 41 H 10.078880 8.807523 8.150673 2.478407 5.649737 42 H 3.933203 3.307506 2.068397 4.962389 12.159548 43 H 4.154975 2.793121 2.085035 5.130886 12.479384 11 12 13 14 15 11 C 0.000000 12 C 2.092157 0.000000 13 C 3.480992 2.537418 0.000000 14 C 4.057254 3.614916 1.517758 0.000000 15 C 4.662028 4.124687 2.691161 1.570681 0.000000 16 C 5.049698 5.043631 3.894447 2.590592 1.479807 17 C 5.782854 5.747650 4.992585 3.828014 2.451823 18 C 6.360007 5.892200 5.311071 4.373047 2.813283 19 C 5.837614 4.978856 4.516245 3.893486 2.433467 20 C 4.888979 3.912942 3.184985 2.686305 1.470031 21 C 5.479268 4.794440 2.598793 1.469543 1.584042 22 C 6.612156 6.178155 3.885783 2.621240 2.680530 23 C 8.507216 8.408625 6.088449 4.794682 4.887632 24 C 8.798053 8.382194 6.045982 4.836342 4.719529 25 C 10.197214 9.653527 7.328636 6.190762 5.947854 26 C 11.284955 10.870360 8.493529 7.334539 7.187524 27 C 12.576113 12.063385 9.702483 8.585474 8.354983 28 C 12.883694 12.173560 9.895952 8.853015 8.476662 29 C 11.951616 11.107634 8.922960 7.939289 7.462643 30 C 10.587681 9.804360 7.595614 6.570097 6.132446 31 C 14.279849 13.510300 11.257043 10.248048 9.831874 32 H 1.080203 3.136216 4.463174 4.873810 5.430827 33 H 3.150208 1.079563 2.876744 4.063642 4.431568 34 H 5.116943 5.456678 4.160553 2.759514 2.219742 35 H 7.420899 6.942977 6.348358 5.372672 3.805410 36 H 5.952779 4.892964 2.757005 2.178426 2.211830 37 H 9.280725 9.332501 7.031593 5.735940 5.864774 38 H 11.217748 10.982132 8.579947 7.388735 7.383733 39 H 13.428849 12.998977 10.608291 9.477517 9.304194 40 H 12.375973 11.388670 9.316588 8.419482 7.843591 41 H 9.910721 8.999250 6.899716 5.948125 5.403777 42 H 4.145440 2.666268 1.086398 2.176399 2.905380 43 H 3.904060 3.175190 1.093001 2.120648 3.560888 16 17 18 19 20 16 C 0.000000 17 C 1.346399 0.000000 18 C 2.412866 1.449182 0.000000 19 C 2.772655 2.381076 1.350118 0.000000 20 C 2.440517 2.730526 2.350615 1.335755 0.000000 21 C 2.639627 3.732617 4.054889 3.638285 2.644947 22 C 3.100811 4.135046 4.640638 4.577993 3.861021 23 C 4.748712 5.590549 6.309168 6.614990 6.126468 24 C 4.819431 5.536546 5.946616 6.131940 5.729622 25 C 6.056301 6.587523 6.803196 7.013462 6.773114 26 C 7.171256 7.702884 8.028474 8.334857 8.100393 27 C 8.360197 8.780023 8.970074 9.279182 9.146576 28 C 8.592750 8.894588 8.856700 9.087400 9.061574 29 C 7.696626 7.957948 7.771185 7.899597 7.904230 30 C 6.388235 6.754455 6.668317 6.773069 6.673040 31 C 9.949562 10.175163 10.051652 10.286495 10.334604 32 H 5.578496 6.238009 6.942802 6.575173 5.731856 33 H 5.522813 6.137536 6.035460 4.945704 3.930621 34 H 1.082034 2.111733 3.398041 3.854523 3.429476 35 H 3.307182 2.186104 1.088457 2.159849 3.326935 36 H 3.478972 4.385718 4.370514 3.695250 2.711676 37 H 5.577225 6.363940 7.170103 7.581712 7.136642 38 H 7.269942 7.892119 8.399011 8.758018 8.443325 39 H 9.244581 9.674338 9.935615 10.295114 10.154437 40 H 8.157145 8.315552 7.942122 7.995364 8.094811 41 H 5.797234 6.124536 5.883798 5.863699 5.783310 42 H 4.304752 5.247013 5.269379 4.266093 2.962125 43 H 4.680917 5.880297 6.294737 5.549959 4.219309 21 22 23 24 25 21 C 0.000000 22 C 1.477153 0.000000 23 C 3.889246 2.423874 0.000000 24 C 3.612191 2.217251 1.367359 0.000000 25 C 4.863770 3.588606 2.539929 1.475897 0.000000 26 C 6.093499 4.721502 3.029759 2.508580 1.400429 27 C 7.278759 5.973956 4.411035 3.779784 2.421913 28 C 7.450190 6.309385 5.210518 4.270784 2.795020 29 C 6.490094 5.520762 4.950570 3.765075 2.421810 30 C 5.130565 4.135886 3.768302 2.485931 1.399889 31 C 8.828366 7.727490 6.621908 5.706215 4.230465 32 H 6.304974 7.325803 9.050345 9.461560 10.889510 33 H 5.010976 6.462662 8.797739 8.609902 9.786114 34 H 2.962566 3.079908 4.316045 4.690180 6.019542 35 H 4.885567 5.277318 6.696194 6.245431 6.910481 36 H 1.085143 2.128389 4.478822 3.909780 4.946443 37 H 4.932024 3.482960 1.080076 2.210874 2.943506 38 H 6.288640 4.841019 2.738706 2.738052 2.162304 39 H 8.220194 6.865899 5.072835 4.653786 3.404691 40 H 6.950829 6.156489 5.889950 4.632648 3.404650 41 H 4.480483 3.741653 4.033841 2.677736 2.146991 42 H 2.758372 4.154021 6.488017 6.216873 7.367276 43 H 3.076813 4.111412 6.090104 6.144406 7.429995 26 27 28 29 30 26 C 0.000000 27 C 1.385499 0.000000 28 C 2.408199 1.399635 0.000000 29 C 2.787589 2.425000 1.399015 0.000000 30 C 2.412719 2.787793 2.408279 1.386057 0.000000 31 C 3.720289 2.454083 1.435446 2.454699 3.721193 32 H 11.919406 13.236855 13.612962 12.730828 11.357106 33 H 11.056832 12.181255 12.176303 11.041181 9.793315 34 H 6.990255 8.252196 8.658479 7.906338 6.579254 35 H 8.089250 8.909476 8.703643 7.627930 6.657814 36 H 6.250213 7.318796 7.318950 6.247398 4.960172 37 H 2.923915 4.254136 5.283868 5.303708 4.304039 38 H 1.084356 2.131403 3.384877 3.871783 3.401476 39 H 2.147077 1.083965 2.156788 3.406799 3.871741 40 H 3.871655 3.406926 2.156191 1.084074 2.147689 41 H 3.391951 3.871096 3.392890 2.145205 1.083341 42 H 8.609913 9.730015 9.774216 8.704842 7.438286 43 H 8.498967 9.723565 10.003586 9.119315 7.804292 31 32 33 34 35 31 C 0.000000 32 H 15.022065 0.000000 33 H 13.465062 4.165620 0.000000 34 H 10.046676 5.512306 6.079426 0.000000 35 H 9.808769 7.970348 7.032304 4.190594 0.000000 36 H 8.636660 6.876034 4.876311 3.972012 5.134119 37 H 6.623879 9.745225 9.775793 5.018208 7.497440 38 H 4.583469 11.782912 11.262609 6.929047 8.530674 39 H 2.674934 14.052409 13.153497 9.056169 9.862448 40 H 2.676019 13.196865 11.227969 8.489873 7.721972 41 H 4.597153 10.724825 8.921441 6.142343 5.904585 42 H 11.081845 5.194617 2.573165 4.781402 6.252562 43 H 11.366348 4.810911 3.530146 4.758660 7.315560 36 37 38 39 40 36 H 0.000000 37 H 5.551284 0.000000 38 H 6.588953 2.281069 0.000000 39 H 8.308910 4.708385 2.454777 0.000000 40 H 6.577747 6.321362 4.955820 4.301701 0.000000 41 H 4.180376 4.774913 4.295211 4.955047 2.476678 42 H 2.493518 7.494854 8.824139 10.685843 8.982424 43 H 3.218101 6.969077 8.504723 10.575871 9.574959 41 42 43 41 H 0.000000 42 H 6.643223 0.000000 43 H 7.204017 1.776959 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3249912 0.0642611 0.0618947 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.0081271383 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2862.9740060694 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ 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-94797.chk" B after Tr= -0.000002 0.000002 -0.000002 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36561243. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 559. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2019 737. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 559. Iteration 1 A^-1*A deviation from orthogonality is 2.78D-15 for 2794 1358. Error on total polarization charges = 0.00838 SCF Done: E(RwB97XD) = -1754.31092692 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 0.000001586 -0.000000374 0.000000135 2 9 -0.000000031 -0.000002395 -0.000000106 3 9 -0.000001201 0.000001063 -0.000000148 4 8 0.000001468 0.000000594 0.000000124 5 1 0.000001644 0.000000606 0.000000167 6 7 0.000000428 0.000001777 0.000000262 7 7 0.000001129 0.000001273 0.000000098 8 7 0.000000538 0.000001823 0.000000197 9 7 -0.000000100 0.000000049 0.000000038 10 7 -0.000001637 -0.000001402 -0.000000210 11 6 0.000001110 0.000001343 0.000000139 12 6 0.000000033 0.000002113 -0.000000005 13 6 0.000000392 0.000001846 0.000000215 14 6 0.000000364 0.000000729 0.000000086 15 6 0.000000074 0.000000093 0.000000153 16 6 0.000000023 -0.000000901 -0.000000107 17 6 -0.000000715 -0.000001582 -0.000000255 18 6 -0.000001208 -0.000001115 -0.000000144 19 6 -0.000001953 -0.000000876 -0.000000124 20 6 -0.000001423 0.000000545 -0.000000129 21 6 0.000000202 0.000000660 -0.000000049 22 6 0.000000423 0.000000171 0.000000054 23 6 0.000001440 -0.000000631 0.000000101 24 6 0.000000457 -0.000000516 -0.000000000 25 6 0.000000064 -0.000000683 -0.000000050 26 6 0.000000598 -0.000000967 -0.000000043 27 6 0.000000159 -0.000001236 -0.000000083 28 6 -0.000000837 -0.000001023 -0.000000087 29 6 -0.000001330 -0.000000684 -0.000000218 30 6 -0.000000911 -0.000000527 -0.000000107 31 6 -0.000001254 -0.000001234 -0.000000148 32 1 0.000001617 0.000001070 0.000000199 33 1 -0.000000665 0.000002402 0.000000110 34 1 0.000000844 -0.000001133 0.000000001 35 1 -0.000001914 -0.000001997 -0.000000220 36 1 -0.000000470 0.000001086 0.000000067 37 1 0.000001943 -0.000001023 0.000000084 38 1 0.000001339 -0.000001053 0.000000049 39 1 0.000000567 -0.000001421 -0.000000034 40 1 -0.000002104 -0.000000609 -0.000000203 41 1 -0.000001329 -0.000000275 -0.000000112 42 1 -0.000000283 0.000002124 0.000000107 43 1 0.000000921 0.000002289 0.000000197 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002402 RMS 0.000000967 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 97 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 97 DE= 3.91D-11 DEPred=-4.27D-12 R=-9.16D+00 Trust test=-9.16D+00 RLast= 5.75D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 -1 -1 0 0 0 -1 -1 0 -1 -1 0 0 -1 -1 ITU= 0 -1 -1 -1 0 0 -1 0 -1 -1 0 0 0 -1 0 -1 0 -1 -1 0 ITU= -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 ITU= -1 0 -1 -1 -1 -1 0 -1 -1 0 -1 -1 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 1 1 1 1 1 1 1 1 -1 1 0 Eigenvalues --- 0.00190 0.00281 0.00309 0.00956 0.01150 Eigenvalues --- 0.01238 0.01546 0.01588 0.01670 0.01815 Eigenvalues --- 0.01862 0.01965 0.01978 0.02048 0.02102 Eigenvalues --- 0.02114 0.02145 0.02157 0.02165 0.02197 Eigenvalues --- 0.02212 0.02226 0.02251 0.02258 0.02384 Eigenvalues --- 0.02463 0.02527 0.02558 0.02589 0.02806 Eigenvalues --- 0.03185 0.03493 0.05026 0.05355 0.05644 Eigenvalues --- 0.05819 0.06142 0.06534 0.06932 0.07344 Eigenvalues --- 0.07879 0.08239 0.09223 0.10251 0.12192 Eigenvalues --- 0.13106 0.15073 0.15844 0.15868 0.15962 Eigenvalues --- 0.15985 0.16001 0.16010 0.16020 0.16123 Eigenvalues --- 0.16613 0.17765 0.19236 0.20621 0.20818 Eigenvalues --- 0.22028 0.22665 0.22828 0.22969 0.23831 Eigenvalues --- 0.24028 0.24300 0.24629 0.24714 0.25008 Eigenvalues --- 0.25090 0.25508 0.25544 0.26019 0.28165 Eigenvalues --- 0.29471 0.29859 0.30453 0.30964 0.32449 Eigenvalues --- 0.33267 0.34284 0.34343 0.34830 0.34998 Eigenvalues --- 0.35137 0.35191 0.35281 0.35378 0.35415 Eigenvalues --- 0.35438 0.35453 0.35621 0.35688 0.35792 Eigenvalues --- 0.36001 0.36220 0.36839 0.40454 0.41984 Eigenvalues --- 0.42333 0.42566 0.44282 0.45830 0.46563 Eigenvalues --- 0.46635 0.47851 0.48298 0.49098 0.50329 Eigenvalues --- 0.50757 0.51275 0.51980 0.52506 0.53476 Eigenvalues --- 0.54910 0.56481 0.56855 0.58204 0.61386 Eigenvalues --- 0.64632 0.68547 1.28384 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 97 96 95 94 93 92 91 90 89 88 RFO step: Lambda=-5.90349304D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.89572096D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004275 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29304 0.00000 0.00000 0.00000 0.00000 3.29304 R2 3.24018 -0.00000 0.00000 0.00000 0.00000 3.24018 R3 2.53678 -0.00000 0.00000 -0.00000 -0.00000 2.53678 R4 2.55221 0.00000 0.00000 -0.00000 -0.00000 2.55221 R5 1.84800 0.00000 0.00000 0.00000 0.00000 1.84800 R6 2.60080 -0.00000 0.00000 0.00000 0.00000 2.60080 R7 2.55997 0.00000 0.00000 -0.00000 -0.00000 2.55997 R8 2.49910 -0.00000 0.00000 -0.00000 -0.00000 2.49910 R9 2.55995 0.00000 0.00000 -0.00000 -0.00000 2.55995 R10 2.49648 -0.00000 0.00000 0.00000 0.00000 2.49648 R11 2.53354 0.00000 0.00000 -0.00000 -0.00000 2.53354 R12 2.74557 0.00000 0.00000 0.00000 0.00000 2.74557 R13 2.45942 0.00000 0.00000 -0.00000 -0.00000 2.45942 R14 2.60205 0.00000 0.00000 -0.00000 -0.00000 2.60205 R15 2.19169 0.00000 0.00000 -0.00000 -0.00000 2.19169 R16 2.04129 -0.00000 0.00000 0.00000 0.00000 2.04129 R17 2.04008 -0.00000 0.00000 0.00000 0.00000 2.04008 R18 2.86815 0.00000 0.00000 -0.00000 -0.00000 2.86815 R19 2.05300 0.00000 0.00000 0.00000 0.00000 2.05300 R20 2.06547 -0.00000 0.00000 0.00000 0.00000 2.06547 R21 2.96816 0.00000 0.00000 -0.00001 -0.00001 2.96815 R22 2.77703 -0.00000 0.00000 0.00000 0.00000 2.77704 R23 2.79643 0.00000 0.00000 0.00000 0.00000 2.79643 R24 2.77796 0.00000 0.00000 0.00000 0.00000 2.77796 R25 2.99341 -0.00000 0.00000 -0.00000 -0.00000 2.99340 R26 2.54433 0.00000 0.00000 -0.00000 -0.00000 2.54432 R27 2.04475 0.00000 0.00000 0.00000 0.00000 2.04475 R28 2.73856 0.00000 0.00000 0.00000 0.00000 2.73856 R29 2.55135 -0.00000 0.00000 -0.00000 -0.00000 2.55135 R30 2.05689 -0.00000 0.00000 -0.00000 -0.00000 2.05688 R31 2.52421 -0.00000 0.00000 -0.00000 -0.00000 2.52421 R32 2.79141 0.00000 0.00000 0.00000 0.00000 2.79142 R33 2.05062 0.00000 0.00000 0.00000 0.00000 2.05062 R34 2.58393 -0.00000 0.00000 -0.00000 -0.00000 2.58393 R35 2.04105 -0.00000 0.00000 0.00000 0.00000 2.04105 R36 2.78904 -0.00000 0.00000 -0.00000 -0.00000 2.78904 R37 2.64643 -0.00000 0.00000 -0.00000 -0.00000 2.64643 R38 2.64541 0.00000 0.00000 -0.00000 -0.00000 2.64541 R39 2.61821 -0.00000 0.00000 0.00000 0.00000 2.61821 R40 2.04914 -0.00000 0.00000 0.00000 0.00000 2.04914 R41 2.64493 0.00000 0.00000 -0.00000 -0.00000 2.64493 R42 2.04840 0.00000 0.00000 0.00000 0.00000 2.04840 R43 2.64376 0.00000 0.00000 0.00000 0.00000 2.64376 R44 2.71260 0.00000 0.00000 0.00000 0.00000 2.71260 R45 2.61927 -0.00000 0.00000 0.00000 0.00000 2.61927 R46 2.04860 0.00000 0.00000 0.00000 0.00000 2.04860 R47 2.04722 -0.00000 0.00000 0.00000 0.00000 2.04722 A1 1.55382 -0.00000 0.00000 -0.00000 -0.00000 1.55382 A2 1.86579 0.00000 0.00000 -0.00000 -0.00000 1.86579 A3 1.79398 0.00000 0.00000 -0.00000 -0.00000 1.79398 A4 1.79334 -0.00000 0.00000 0.00000 0.00000 1.79334 A5 1.90975 -0.00000 0.00000 -0.00000 -0.00000 1.90975 A6 2.09552 -0.00000 0.00000 0.00000 0.00000 2.09552 A7 2.27767 0.00000 0.00000 -0.00000 -0.00000 2.27767 A8 1.94989 -0.00000 0.00000 -0.00000 -0.00000 1.94989 A9 2.00092 -0.00000 0.00000 -0.00000 -0.00000 2.00092 A10 2.15845 0.00000 0.00000 -0.00000 -0.00000 2.15845 A11 2.12382 0.00000 0.00000 0.00000 0.00000 2.12382 A12 1.92676 -0.00000 0.00000 0.00000 0.00000 1.92676 A13 2.21229 0.00000 0.00000 -0.00000 -0.00000 2.21229 A14 2.14413 -0.00000 0.00000 -0.00000 -0.00000 2.14413 A15 1.92572 0.00000 0.00000 0.00000 0.00000 1.92572 A16 1.88882 -0.00000 0.00000 -0.00000 -0.00000 1.88882 A17 1.90501 -0.00000 0.00000 0.00000 0.00000 1.90501 A18 1.96050 0.00000 0.00000 -0.00000 -0.00000 1.96050 A19 1.87661 -0.00000 0.00000 0.00000 0.00000 1.87661 A20 1.90664 0.00000 0.00000 -0.00000 -0.00000 1.90664 A21 1.97503 -0.00000 0.00000 0.00000 0.00000 1.97503 A22 2.00789 -0.00000 0.00000 0.00000 0.00000 2.00789 A23 2.00664 0.00000 0.00000 0.00000 0.00000 2.00664 A24 2.11579 0.00000 0.00000 -0.00000 -0.00000 2.11579 A25 2.11004 0.00000 0.00000 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2.10200 A63 2.07341 -0.00000 0.00000 0.00000 0.00000 2.07341 A64 2.08894 -0.00000 0.00000 0.00000 0.00000 2.08894 A65 2.09960 -0.00000 0.00000 0.00000 0.00000 2.09960 A66 2.09463 0.00000 0.00000 -0.00000 -0.00000 2.09463 A67 2.09625 -0.00000 0.00000 -0.00000 -0.00000 2.09625 A68 2.09265 0.00000 0.00000 0.00000 0.00000 2.09265 A69 2.09428 0.00000 0.00000 0.00000 0.00000 2.09428 A70 2.08913 -0.00000 0.00000 0.00000 0.00000 2.08913 A71 2.09442 0.00000 0.00000 -0.00000 -0.00000 2.09442 A72 2.09963 0.00000 0.00000 0.00000 0.00000 2.09963 A73 2.10754 0.00000 0.00000 0.00000 0.00000 2.10754 A74 2.07912 0.00000 0.00000 -0.00000 -0.00000 2.07912 A75 2.09653 -0.00000 0.00000 0.00000 0.00000 2.09653 A76 3.14130 -0.00000 0.00000 -0.00000 -0.00000 3.14130 A77 3.14161 -0.00000 0.00000 -0.00000 -0.00000 3.14161 D1 0.00755 -0.00000 0.00000 -0.00000 -0.00000 0.00755 D2 3.13403 -0.00000 0.00000 -0.00000 -0.00000 3.13403 D3 -0.00857 0.00000 0.00000 0.00000 0.00000 -0.00857 D4 3.12222 0.00000 0.00000 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0.00000 0.00001 0.00001 2.44869 D42 -0.10131 0.00000 0.00000 0.00001 0.00001 -0.10130 D43 0.07858 0.00000 0.00000 -0.00001 -0.00001 0.07857 D44 2.67211 0.00000 0.00000 -0.00001 -0.00001 2.67211 D45 -2.39380 0.00000 0.00000 -0.00000 -0.00000 -2.39380 D46 0.19973 0.00000 0.00000 -0.00000 -0.00000 0.19973 D47 -2.89632 -0.00000 0.00000 -0.00002 -0.00002 -2.89634 D48 0.26216 -0.00000 0.00000 -0.00002 -0.00002 0.26214 D49 -0.27479 -0.00000 0.00000 -0.00002 -0.00002 -0.27480 D50 2.88370 0.00000 0.00000 -0.00001 -0.00001 2.88368 D51 2.28131 -0.00000 0.00000 -0.00002 -0.00002 2.28129 D52 -0.84339 -0.00000 0.00000 -0.00002 -0.00002 -0.84341 D53 0.05888 0.00000 0.00000 0.00003 0.00003 0.05891 D54 3.08811 0.00000 0.00000 0.00002 0.00002 3.08814 D55 -2.51434 0.00000 0.00000 0.00003 0.00003 -2.51431 D56 0.51489 0.00000 0.00000 0.00002 0.00002 0.51491 D57 1.21944 0.00000 0.00000 0.00004 0.00004 1.21947 D58 -2.03452 0.00000 0.00000 0.00003 0.00003 -2.03449 D59 -0.22433 0.00000 0.00000 0.00001 0.00001 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0.00000 0.00000 0.00003 0.00003 -1.89425 D79 -2.68466 0.00000 0.00000 0.00003 0.00003 -2.68463 D80 0.44101 0.00000 0.00000 0.00003 0.00003 0.44104 D81 0.00826 -0.00000 0.00000 -0.00000 -0.00000 0.00825 D82 3.13970 -0.00000 0.00000 -0.00000 -0.00000 3.13969 D83 -3.12139 -0.00000 0.00000 0.00000 0.00000 -3.12139 D84 0.01005 -0.00000 0.00000 0.00000 0.00000 0.01005 D85 -2.95311 0.00000 0.00000 0.00001 0.00001 -2.95310 D86 0.18895 0.00000 0.00000 0.00001 0.00001 0.18896 D87 0.19906 0.00000 0.00000 0.00001 0.00001 0.19907 D88 -2.94207 0.00000 0.00000 0.00001 0.00001 -2.94206 D89 -3.13229 0.00000 0.00000 0.00000 0.00000 -3.13228 D90 0.02182 0.00000 0.00000 0.00000 0.00000 0.02182 D91 0.00885 -0.00000 0.00000 0.00000 0.00000 0.00885 D92 -3.12023 0.00000 0.00000 0.00000 0.00000 -3.12023 D93 3.13425 -0.00000 0.00000 -0.00000 -0.00000 3.13425 D94 -0.00632 -0.00000 0.00000 -0.00000 -0.00000 -0.00632 D95 -0.00689 -0.00000 0.00000 -0.00000 -0.00000 -0.00689 D96 3.13573 0.00000 0.00000 -0.00000 -0.00000 3.13573 D97 -0.00478 0.00000 0.00000 0.00000 0.00000 -0.00478 D98 -3.14010 0.00000 0.00000 0.00000 0.00000 -3.14010 D99 3.12451 0.00000 0.00000 -0.00000 -0.00000 3.12451 D100 -0.01082 -0.00000 0.00000 -0.00000 -0.00000 -0.01082 D101 -0.00135 -0.00000 0.00000 -0.00000 -0.00000 -0.00135 D102 -3.13954 -0.00000 0.00000 -0.00000 -0.00000 -3.13954 D103 3.13399 -0.00000 0.00000 -0.00000 -0.00000 3.13399 D104 -0.00420 -0.00000 0.00000 -0.00000 -0.00000 -0.00420 D105 0.00328 -0.00000 0.00000 0.00000 0.00000 0.00328 D106 -3.14003 -0.00000 0.00000 0.00000 0.00000 -3.14003 D107 3.14146 0.00000 0.00000 0.00000 0.00000 3.14146 D108 -0.00185 -0.00000 0.00000 0.00000 0.00000 -0.00185 D109 0.00090 0.00000 0.00000 0.00000 0.00000 0.00090 D110 3.14146 -0.00000 0.00000 0.00000 0.00000 3.14146 D111 -3.13897 0.00000 0.00000 0.00000 0.00000 -3.13897 D112 0.00159 -0.00000 0.00000 0.00000 0.00000 0.00159 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000251 0.000006 NO RMS Displacement 0.000043 0.000004 NO Predicted change in Energy=-3.128233D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.698671 5.255596 7.297042 2 9 0 -1.098361 8.020903 3.889314 3 9 0 3.916392 9.708265 4.006306 4 8 0 3.114783 5.639109 4.848433 5 1 0 3.293405 5.419492 3.912385 6 7 0 5.245586 7.458521 0.932340 7 7 0 4.379137 6.034016 2.446592 8 7 0 4.970317 7.082079 3.068843 9 7 0 2.057555 7.509877 8.469817 10 7 0 -0.507757 9.397714 15.390449 11 6 0 4.568115 6.309415 1.168430 12 6 0 5.475857 7.918173 2.150787 13 6 0 4.955345 7.170351 4.518976 14 6 0 3.553391 6.928324 5.047687 15 6 0 2.441487 8.032679 4.942340 16 6 0 1.081355 7.560702 4.600122 17 6 0 0.135997 8.437702 4.212880 18 6 0 0.376385 9.857419 4.376442 19 6 0 1.664967 10.258639 4.339135 20 6 0 2.680467 9.398546 4.454188 21 6 0 3.101096 7.551019 6.299582 22 6 0 2.320481 6.882250 7.360416 23 6 0 1.044247 5.475798 8.866500 24 6 0 1.333887 6.725477 9.339874 25 6 0 0.939466 7.282816 10.648338 26 6 0 0.403406 6.470793 11.655541 27 6 0 0.027342 7.009769 12.875250 28 6 0 0.189723 8.380496 13.107021 29 6 0 0.730830 9.201256 12.111630 30 6 0 1.101352 8.651356 10.894471 31 6 0 -0.196011 8.943298 14.369941 32 1 0 4.204386 5.657450 0.387738 33 1 0 5.989712 8.831443 2.410303 34 1 0 0.851252 6.506421 4.679763 35 1 0 -0.454215 10.488478 4.687255 36 1 0 3.741241 8.326370 6.707725 37 1 0 0.481673 4.685455 9.341296 38 1 0 0.286194 5.404477 11.497239 39 1 0 -0.385508 6.374025 13.650081 40 1 0 0.857191 10.262469 12.293494 41 1 0 1.520936 9.280579 10.118806 42 1 0 5.341389 8.145033 4.803979 43 1 0 5.601835 6.391950 4.932249 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.204125 0.000000 3 F 5.964351 5.292318 0.000000 4 O 2.854495 4.933907 4.231996 0.000000 5 H 3.745122 5.104456 4.334802 0.977917 0.000000 6 N 7.612024 7.021797 4.034523 4.815222 4.104792 7 N 5.596222 6.002679 4.018326 2.742878 1.924839 8 N 5.649547 6.195435 2.981015 2.948238 2.507548 9 N 2.566316 5.585872 5.311414 4.210930 5.164032 10 N 9.355678 11.598299 12.217539 11.763674 12.728748 11 C 6.848658 6.514702 4.475541 4.012967 3.153750 12 C 6.916674 6.800983 3.013190 4.248069 3.756292 13 C 4.689335 6.145508 2.789850 2.416798 2.489077 14 C 3.361190 4.916742 2.990705 1.376283 1.906063 15 C 3.715991 3.693173 2.420556 2.488237 2.935186 16 C 3.601106 2.338417 3.605840 2.808738 3.154508 17 C 4.698915 1.342406 3.993544 4.136330 4.378255 18 C 5.608486 2.405195 3.562428 5.051310 5.330998 19 C 5.812124 3.584102 2.341496 4.868410 5.123599 20 C 5.119548 4.061591 1.350569 3.804921 4.062279 21 C 2.868918 4.864732 3.252312 2.400296 3.206103 22 C 1.742603 5.003354 4.667263 2.913138 3.869775 23 C 1.714631 5.986711 7.055812 4.523124 5.441060 24 C 2.542987 6.107583 6.634252 4.952255 5.916328 25 C 3.989636 7.098022 7.672124 6.408797 7.374691 26 C 4.706477 8.060548 9.018487 7.374279 8.331494 27 C 6.081683 9.112444 10.053097 8.708662 9.671044 28 C 6.767405 9.314214 9.923409 9.180166 10.146019 29 C 6.299619 8.505625 8.723597 8.433633 9.385954 30 C 4.982918 7.369426 7.515871 7.048554 7.999972 31 C 8.198468 10.559763 11.175955 10.608400 11.573837 32 H 7.360610 6.779828 5.439309 4.591881 3.648239 33 H 7.421585 7.285961 2.759474 4.939705 4.600840 34 H 3.022058 2.592191 4.483351 2.429867 2.781078 35 H 6.231289 2.672183 4.491618 6.023297 6.351354 36 H 3.734841 5.608787 3.039404 3.327279 4.057637 37 H 2.446451 6.583755 8.092468 5.294200 6.157737 38 H 4.433838 8.163529 9.370967 7.229288 8.159262 39 H 6.779070 9.924361 11.073658 9.500587 10.453146 40 H 7.123300 8.915103 8.851178 9.049924 9.981611 41 H 4.918783 6.874160 6.579041 6.601325 7.521257 42 H 5.275755 6.505567 2.260662 3.352522 3.523883 43 H 4.703003 6.973796 3.833541 2.599850 2.704560 6 7 8 9 10 6 N 0.000000 7 N 2.252311 0.000000 8 N 2.186807 1.354668 0.000000 9 N 8.184116 6.621718 6.151238 0.000000 10 N 15.681147 14.238667 13.681866 7.618392 0.000000 11 C 1.354677 1.321081 2.090537 7.813723 15.413238 12 C 1.322467 2.200077 1.340690 7.195946 14.604155 13 C 3.609881 2.432703 1.452894 4.911376 12.369138 14 C 4.481151 2.871818 2.438677 3.779776 11.382598 15 C 4.926736 3.738703 3.287646 3.586618 10.941863 16 C 5.550125 4.224196 4.206890 3.991252 11.060337 17 C 6.150499 5.186687 5.149485 4.761803 11.237175 18 C 6.428504 5.862145 5.524178 5.009292 11.058996 19 C 5.680471 5.366179 4.757050 4.977183 11.295728 20 C 4.769376 4.270361 3.539579 4.481112 11.391513 21 C 5.780543 4.333615 3.761857 2.408442 9.953792 22 C 7.085795 5.394741 5.047689 1.301468 8.877383 23 C 9.194201 7.255916 7.183801 2.306864 7.768658 24 C 9.301902 7.567629 7.257866 1.376944 6.866001 25 C 10.628930 8.981062 8.587014 2.459193 5.390257 26 C 11.807174 10.040018 9.744832 3.736942 4.831835 27 C 13.040880 11.342271 10.981979 4.876444 3.509251 28 C 13.214940 11.691959 11.193971 5.074488 2.595237 29 C 12.181818 10.805300 10.209612 4.228920 3.510463 30 C 10.855486 9.431914 8.869723 2.845390 4.833229 31 C 14.573424 13.098174 12.564630 6.476474 1.159791 32 H 2.150476 2.100291 3.131220 8.565067 16.164010 33 H 2.150119 3.228136 2.129111 7.343440 14.526595 34 H 5.853191 4.201927 4.460174 4.102025 11.176998 35 H 7.467782 6.944357 6.606691 5.430362 10.758764 36 H 6.030862 4.880477 4.037370 2.570298 9.725814 37 H 10.054616 8.034040 8.076844 3.349662 7.731534 38 H 11.850391 9.953026 9.787402 4.090930 5.633239 39 H 13.950853 12.179311 11.880607 5.838994 3.490920 40 H 12.497839 11.280310 10.588999 4.861907 3.493138 41 H 10.078893 8.807517 8.150682 2.478409 5.649738 42 H 3.933201 3.307506 2.068397 4.962394 12.159567 43 H 4.154968 2.793134 2.085036 5.130895 12.479411 11 12 13 14 15 11 C 0.000000 12 C 2.092157 0.000000 13 C 3.480993 2.537417 0.000000 14 C 4.057258 3.614928 1.517758 0.000000 15 C 4.662036 4.124715 2.691158 1.570677 0.000000 16 C 5.049725 5.043677 3.894452 2.590594 1.479809 17 C 5.782902 5.747717 4.992594 3.828016 2.451824 18 C 6.360052 5.892268 5.311075 4.373046 2.813283 19 C 5.837638 4.978909 4.516244 3.893480 2.433462 20 C 4.888983 3.912974 3.184984 2.686305 1.470032 21 C 5.479274 4.794454 2.598789 1.469544 1.584041 22 C 6.612162 6.178168 3.885781 2.621241 2.680526 23 C 8.507223 8.408636 6.088445 4.794681 4.887633 24 C 8.798058 8.382208 6.045985 4.836343 4.719519 25 C 10.197218 9.653543 7.328644 6.190764 5.947838 26 C 11.284961 10.870373 8.493533 7.334540 7.187513 27 C 12.576118 12.063399 9.702490 8.585476 8.354969 28 C 12.883696 12.173578 9.895965 8.853018 8.476640 29 C 11.951616 11.107654 8.922976 7.939292 7.462616 30 C 10.587681 9.804379 7.595629 6.570100 6.132421 31 C 14.279851 13.510318 11.257057 10.248052 9.831851 32 H 1.080203 3.136216 4.463175 4.873811 5.430831 33 H 3.150208 1.079563 2.876742 4.063658 4.431606 34 H 5.116966 5.456715 4.160558 2.759515 2.219743 35 H 7.420950 6.943047 6.348356 5.372663 3.805405 36 H 5.952782 4.892975 2.757001 2.178428 2.211832 37 H 9.280732 9.332511 7.031588 5.735939 5.864777 38 H 11.217756 10.982142 8.579945 7.388736 7.383729 39 H 13.428856 12.998991 10.608296 9.477519 9.304182 40 H 12.375970 11.388692 9.316609 8.419486 7.843560 41 H 9.910719 8.999271 6.899734 5.948128 5.403746 42 H 4.145439 2.666266 1.086399 2.176399 2.905374 43 H 3.904064 3.175178 1.093001 2.120648 3.560884 16 17 18 19 20 16 C 0.000000 17 C 1.346399 0.000000 18 C 2.412867 1.449184 0.000000 19 C 2.772650 2.381072 1.350116 0.000000 20 C 2.440518 2.730527 2.350617 1.335754 0.000000 21 C 2.639623 3.732606 4.054873 3.638272 2.644950 22 C 3.100798 4.135019 4.640607 4.577973 3.861022 23 C 4.748703 5.590526 6.309141 6.614975 6.126472 24 C 4.819400 5.536491 5.946556 6.131903 5.729616 25 C 6.056259 6.587447 6.803111 7.013410 6.773100 26 C 7.171224 7.702821 8.028403 8.334813 8.100384 27 C 8.360156 8.779946 8.969987 9.279128 9.146562 28 C 8.592694 8.894487 8.856588 9.087330 9.061553 29 C 7.696560 7.957833 7.771056 7.899516 7.904203 30 C 6.388173 6.754348 6.668198 6.772994 6.673015 31 C 9.949503 10.175056 10.051531 10.286420 10.334580 32 H 5.578519 6.238053 6.942844 6.575191 5.731854 33 H 5.522867 6.137613 6.035542 4.945776 3.930671 34 H 1.082034 2.111733 3.398042 3.854517 3.429475 35 H 3.307181 2.186107 1.088457 2.159849 3.326936 36 H 3.478970 4.385708 4.370497 3.695239 2.711684 37 H 5.577221 6.363923 7.170082 7.581701 7.136648 38 H 7.269925 7.892079 8.398963 8.757988 8.443323 39 H 9.244547 9.674270 9.935537 10.295066 10.154426 40 H 8.157069 8.315421 7.941974 7.995270 8.094777 41 H 5.797162 6.124416 5.883663 5.863612 5.783280 42 H 4.304752 5.247015 5.269375 4.266086 2.962120 43 H 4.680922 5.880305 6.294738 5.549955 4.219308 21 22 23 24 25 21 C 0.000000 22 C 1.477153 0.000000 23 C 3.889246 2.423874 0.000000 24 C 3.612191 2.217250 1.367359 0.000000 25 C 4.863770 3.588605 2.539929 1.475897 0.000000 26 C 6.093498 4.721501 3.029759 2.508580 1.400429 27 C 7.278759 5.973955 4.411036 3.779783 2.421913 28 C 7.450191 6.309385 5.210518 4.270784 2.795020 29 C 6.490096 5.520762 4.950569 3.765075 2.421810 30 C 5.130567 4.135886 3.768301 2.485931 1.399889 31 C 8.828367 7.727490 6.621908 5.706215 4.230466 32 H 6.304978 7.325808 9.050353 9.461564 10.889510 33 H 5.010996 6.462680 8.797753 8.609922 9.786136 34 H 2.962566 3.079900 4.316040 4.690156 6.019507 35 H 4.885540 5.277273 6.696151 6.245346 6.910364 36 H 1.085143 2.128391 4.478821 3.909785 4.946451 37 H 4.932024 3.482960 1.080076 2.210874 2.943505 38 H 6.288638 4.841017 2.738708 2.738052 2.162304 39 H 8.220193 6.865898 5.072835 4.653786 3.404691 40 H 6.950832 6.156490 5.889949 4.632647 3.404650 41 H 4.480486 3.741654 4.033839 2.677736 2.146991 42 H 2.758367 4.154019 6.488013 6.216876 7.367284 43 H 3.076807 4.111408 6.090096 6.144411 7.430007 26 27 28 29 30 26 C 0.000000 27 C 1.385499 0.000000 28 C 2.408199 1.399635 0.000000 29 C 2.787589 2.425000 1.399015 0.000000 30 C 2.412719 2.787793 2.408279 1.386057 0.000000 31 C 3.720289 2.454083 1.435446 2.454699 3.721193 32 H 11.919411 13.236858 13.612959 12.730821 11.357100 33 H 11.056849 12.181275 12.176329 11.041212 9.793345 34 H 6.990230 8.252163 8.658433 7.906282 6.579202 35 H 8.089149 8.909353 8.703487 7.627753 6.657652 36 H 6.250215 7.318800 7.318961 6.247414 4.960188 37 H 2.923917 4.254137 5.283867 5.303705 4.304036 38 H 1.084356 2.131403 3.384877 3.871783 3.401475 39 H 2.147077 1.083965 2.156788 3.406798 3.871741 40 H 3.871655 3.406926 2.156191 1.084074 2.147689 41 H 3.391951 3.871096 3.392890 2.145206 1.083341 42 H 8.609916 9.730022 9.774231 8.704862 7.438303 43 H 8.498973 9.723577 10.003608 9.119343 7.804316 31 32 33 34 35 31 C 0.000000 32 H 15.022061 0.000000 33 H 13.465090 4.165620 0.000000 34 H 10.046626 5.512326 6.079469 0.000000 35 H 9.808602 7.970398 7.032387 4.190594 0.000000 36 H 8.636673 6.876036 4.876327 3.972012 5.134088 37 H 6.623878 9.745233 9.775806 5.018207 7.497404 38 H 4.583469 11.782922 11.262621 6.929037 8.530601 39 H 2.674934 14.052415 13.153515 9.056142 9.862337 40 H 2.676019 13.196854 11.228004 8.489808 7.721771 41 H 4.597153 10.724815 8.921474 6.142282 5.904404 42 H 11.081862 5.194616 2.573163 4.781403 6.252550 43 H 11.366374 4.810918 3.530125 4.758665 7.315553 36 37 38 39 40 36 H 0.000000 37 H 5.551283 0.000000 38 H 6.588949 2.281074 0.000000 39 H 8.308912 4.708386 2.454778 0.000000 40 H 6.577769 6.321359 4.955820 4.301700 0.000000 41 H 4.180400 4.774909 4.295211 4.955047 2.476678 42 H 2.493512 7.494849 8.824136 10.685847 8.982450 43 H 3.218091 6.969067 8.504719 10.575879 9.574994 41 42 43 41 H 0.000000 42 H 6.643245 0.000000 43 H 7.204047 1.776960 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3249924 0.0642613 0.0618947 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.0087986767 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2862.9746775922 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ 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-94797.chk" B after Tr= 0.000017 -0.000010 0.000008 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36561243. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 2763. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 1807 1314. Iteration 1 A^-1*A deviation from unit magnitude is 3.00D-15 for 2763. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2489 1681. Error on total polarization charges = 0.00838 SCF Done: E(RwB97XD) = -1754.31092692 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 0.000001548 -0.000000221 0.000000092 2 9 -0.000000164 -0.000002406 -0.000000206 3 9 -0.000001274 0.000001081 -0.000000034 4 8 0.000001359 0.000000562 -0.000000001 5 1 0.000001668 0.000000663 0.000000322 6 7 0.000000338 0.000001830 0.000000185 7 7 0.000001288 0.000001256 0.000000171 8 7 0.000000654 0.000001770 0.000000218 9 7 0.000000102 0.000000054 -0.000000009 10 7 -0.000001623 -0.000001363 -0.000000116 11 6 0.000001124 0.000001295 0.000000097 12 6 -0.000000214 0.000002259 0.000000048 13 6 0.000000589 0.000001836 0.000000057 14 6 0.000000700 0.000000772 0.000000173 15 6 -0.000000467 0.000000148 -0.000000272 16 6 0.000000273 -0.000000888 0.000000067 17 6 -0.000000552 -0.000001547 -0.000000047 18 6 -0.000001752 -0.000001609 -0.000000177 19 6 -0.000001494 -0.000000082 -0.000000248 20 6 -0.000001191 -0.000000178 0.000000111 21 6 0.000000032 0.000000628 0.000000009 22 6 0.000000524 0.000000152 0.000000032 23 6 0.000001280 -0.000000823 0.000000100 24 6 0.000000527 -0.000000446 -0.000000017 25 6 0.000000023 -0.000000721 -0.000000048 26 6 0.000000522 -0.000001091 0.000000065 27 6 0.000000088 -0.000001306 -0.000000032 28 6 -0.000000800 -0.000000971 -0.000000088 29 6 -0.000001276 -0.000000627 -0.000000198 30 6 -0.000000892 -0.000000336 -0.000000049 31 6 -0.000001236 -0.000001342 -0.000000370 32 1 0.000001631 0.000001062 0.000000252 33 1 -0.000000686 0.000002390 0.000000132 34 1 0.000000885 -0.000000933 0.000000032 35 1 -0.000001950 -0.000001951 -0.000000358 36 1 -0.000000527 0.000001049 -0.000000008 37 1 0.000001937 -0.000001010 0.000000082 38 1 0.000001303 -0.000000995 0.000000047 39 1 0.000000559 -0.000001409 -0.000000092 40 1 -0.000002056 -0.000000652 -0.000000213 41 1 -0.000001319 -0.000000290 -0.000000059 42 1 -0.000000300 0.000002042 0.000000108 43 1 0.000000818 0.000002347 0.000000241 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002406 RMS 0.000000967 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000360 RMS 0.000000076 Search for a local minimum. Step number 98 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 98 DE= 2.18D-11 DEPred=-3.13D-11 R=-6.98D-01 Trust test=-6.98D-01 RLast= 1.50D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 -1 -1 -1 0 0 0 -1 -1 0 -1 -1 0 0 -1 ITU= -1 0 -1 -1 -1 0 0 -1 0 -1 -1 0 0 0 -1 0 -1 0 -1 -1 ITU= 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 ITU= 0 -1 0 -1 -1 -1 -1 0 -1 -1 0 -1 -1 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 -1 1 0 Eigenvalues --- 0.00185 0.00198 0.00342 0.00949 0.01152 Eigenvalues --- 0.01249 0.01547 0.01594 0.01669 0.01816 Eigenvalues --- 0.01863 0.01965 0.01981 0.02046 0.02102 Eigenvalues --- 0.02115 0.02144 0.02156 0.02164 0.02197 Eigenvalues --- 0.02213 0.02226 0.02254 0.02256 0.02394 Eigenvalues --- 0.02467 0.02525 0.02543 0.02593 0.02776 Eigenvalues --- 0.03201 0.03500 0.05022 0.05344 0.05629 Eigenvalues --- 0.05839 0.06156 0.06563 0.07131 0.07355 Eigenvalues --- 0.07927 0.08242 0.09236 0.10274 0.12219 Eigenvalues --- 0.13073 0.15101 0.15853 0.15901 0.15964 Eigenvalues --- 0.15987 0.16001 0.16010 0.16023 0.16128 Eigenvalues --- 0.16634 0.17789 0.19238 0.20556 0.20839 Eigenvalues --- 0.22026 0.22737 0.22846 0.22987 0.23851 Eigenvalues --- 0.24027 0.24302 0.24634 0.24721 0.25009 Eigenvalues --- 0.25098 0.25514 0.25589 0.26018 0.28200 Eigenvalues --- 0.29500 0.29976 0.30530 0.30987 0.32433 Eigenvalues --- 0.33248 0.34188 0.34369 0.34829 0.34994 Eigenvalues --- 0.35142 0.35190 0.35282 0.35382 0.35416 Eigenvalues --- 0.35443 0.35446 0.35627 0.35686 0.35793 Eigenvalues --- 0.36001 0.36222 0.36784 0.40502 0.42018 Eigenvalues --- 0.42353 0.42569 0.44284 0.45831 0.46631 Eigenvalues --- 0.46643 0.47871 0.48278 0.49142 0.50410 Eigenvalues --- 0.50929 0.51347 0.52003 0.52549 0.53581 Eigenvalues --- 0.54983 0.56497 0.56864 0.58207 0.61367 Eigenvalues --- 0.64655 0.68401 1.28401 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 98 97 96 95 94 93 92 91 90 89 RFO step: Lambda=-1.04673735D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.45117 0.54883 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002502 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29304 0.00000 -0.00000 0.00000 -0.00000 3.29304 R2 3.24018 0.00000 -0.00000 -0.00000 -0.00000 3.24018 R3 2.53678 -0.00000 0.00000 -0.00000 -0.00000 2.53678 R4 2.55221 0.00000 0.00000 0.00000 0.00000 2.55221 R5 1.84800 -0.00000 -0.00000 -0.00000 -0.00000 1.84800 R6 2.60080 -0.00000 -0.00000 0.00000 -0.00000 2.60080 R7 2.55997 0.00000 0.00000 0.00000 0.00000 2.55997 R8 2.49910 0.00000 0.00000 -0.00000 -0.00000 2.49910 R9 2.55995 0.00000 0.00000 0.00000 0.00000 2.55995 R10 2.49648 -0.00000 -0.00000 -0.00000 -0.00000 2.49648 R11 2.53354 0.00000 0.00000 0.00000 0.00000 2.53354 R12 2.74557 -0.00000 -0.00000 0.00000 -0.00000 2.74557 R13 2.45942 0.00000 0.00000 0.00000 0.00000 2.45942 R14 2.60205 0.00000 0.00000 0.00000 0.00000 2.60205 R15 2.19169 0.00000 0.00000 0.00000 0.00000 2.19169 R16 2.04129 -0.00000 -0.00000 -0.00000 -0.00000 2.04129 R17 2.04008 -0.00000 -0.00000 -0.00000 -0.00000 2.04008 R18 2.86815 0.00000 0.00000 0.00000 0.00000 2.86815 R19 2.05300 -0.00000 -0.00000 -0.00000 -0.00000 2.05300 R20 2.06547 -0.00000 -0.00000 -0.00000 -0.00000 2.06547 R21 2.96815 -0.00000 0.00000 -0.00000 0.00000 2.96815 R22 2.77704 -0.00000 -0.00000 0.00000 -0.00000 2.77704 R23 2.79643 -0.00000 -0.00000 0.00000 -0.00000 2.79643 R24 2.77796 -0.00000 -0.00000 0.00000 -0.00000 2.77796 R25 2.99340 0.00000 0.00000 0.00000 0.00000 2.99340 R26 2.54432 0.00000 0.00000 0.00000 0.00000 2.54433 R27 2.04475 -0.00000 -0.00000 0.00000 -0.00000 2.04475 R28 2.73856 -0.00000 -0.00000 0.00000 -0.00000 2.73856 R29 2.55135 0.00000 0.00000 -0.00000 0.00000 2.55135 R30 2.05688 -0.00000 0.00000 -0.00000 0.00000 2.05689 R31 2.52421 0.00000 0.00000 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-3.13229 D90 0.02182 -0.00000 -0.00000 -0.00000 -0.00000 0.02182 D91 0.00885 0.00000 -0.00000 0.00000 -0.00000 0.00885 D92 -3.12023 -0.00000 -0.00000 -0.00000 -0.00000 -3.12023 D93 3.13425 0.00000 0.00000 -0.00000 0.00000 3.13425 D94 -0.00632 0.00000 0.00000 -0.00000 0.00000 -0.00632 D95 -0.00689 0.00000 0.00000 0.00000 0.00000 -0.00689 D96 3.13573 -0.00000 0.00000 0.00000 0.00000 3.13573 D97 -0.00478 -0.00000 -0.00000 -0.00000 -0.00000 -0.00478 D98 -3.14010 -0.00000 -0.00000 -0.00000 -0.00000 -3.14010 D99 3.12451 -0.00000 0.00000 0.00000 0.00000 3.12451 D100 -0.01082 0.00000 0.00000 0.00000 0.00000 -0.01082 D101 -0.00135 0.00000 0.00000 0.00000 0.00000 -0.00135 D102 -3.13954 0.00000 0.00000 -0.00000 0.00000 -3.13954 D103 3.13399 0.00000 0.00000 0.00000 0.00000 3.13399 D104 -0.00420 0.00000 0.00000 0.00000 0.00000 -0.00420 D105 0.00328 0.00000 -0.00000 0.00000 -0.00000 0.00328 D106 -3.14003 0.00000 -0.00000 0.00000 0.00000 -3.14003 D107 3.14146 0.00000 -0.00000 0.00000 -0.00000 3.14146 D108 -0.00185 0.00000 -0.00000 0.00000 0.00000 -0.00185 D109 0.00090 -0.00000 -0.00000 -0.00000 -0.00000 0.00090 D110 3.14146 0.00000 -0.00000 -0.00000 -0.00000 3.14146 D111 -3.13897 -0.00000 -0.00000 -0.00000 -0.00000 -3.13897 D112 0.00159 0.00000 -0.00000 -0.00000 -0.00000 0.00159 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000131 0.000006 NO RMS Displacement 0.000025 0.000004 NO Predicted change in Energy=-3.623416D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.698640 5.255611 7.297032 2 9 0 -1.098353 8.020879 3.889259 3 9 0 3.916392 9.708273 4.006326 4 8 0 3.114787 5.639112 4.848441 5 1 0 3.293419 5.419490 3.912396 6 7 0 5.245579 7.458526 0.932350 7 7 0 4.379159 6.034009 2.446607 8 7 0 4.970322 7.082083 3.068854 9 7 0 2.057550 7.509881 8.469821 10 7 0 -0.507717 9.397699 15.390474 11 6 0 4.568129 6.309408 1.168444 12 6 0 5.475843 7.918185 2.150796 13 6 0 4.955345 7.170359 4.518987 14 6 0 3.553389 6.928329 5.047692 15 6 0 2.441480 8.032680 4.942333 16 6 0 1.081355 7.560694 4.600103 17 6 0 0.135998 8.437688 4.212840 18 6 0 0.376377 9.857406 4.376394 19 6 0 1.664957 10.258636 4.339107 20 6 0 2.680458 9.398546 4.454182 21 6 0 3.101082 7.551027 6.299581 22 6 0 2.320466 6.882258 7.360414 23 6 0 1.044222 5.475811 8.866493 24 6 0 1.333876 6.725483 9.339874 25 6 0 0.939466 7.282818 10.648344 26 6 0 0.403391 6.470795 11.655540 27 6 0 0.027337 7.009767 12.875253 28 6 0 0.189743 8.380489 13.107036 29 6 0 0.730865 9.201248 12.111653 30 6 0 1.101376 8.651352 10.894488 31 6 0 -0.195980 8.943286 14.369962 32 1 0 4.204411 5.657434 0.387754 33 1 0 5.989682 8.831464 2.410308 34 1 0 0.851255 6.506413 4.679748 35 1 0 -0.454233 10.488463 4.687186 36 1 0 3.741221 8.326383 6.707725 37 1 0 0.481641 4.685469 9.341286 38 1 0 0.286158 5.404483 11.497228 39 1 0 -0.385525 6.374024 13.650078 40 1 0 0.857245 10.262457 12.293527 41 1 0 1.520971 9.280575 10.118829 42 1 0 5.341385 8.145042 4.803990 43 1 0 5.601835 6.391960 4.932264 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.204113 0.000000 3 F 5.964342 5.292321 0.000000 4 O 2.854496 4.933902 4.231997 0.000000 5 H 3.745122 5.104452 4.334810 0.977917 0.000000 6 N 7.612016 7.021754 4.034529 4.815216 4.104786 7 N 5.596223 6.002670 4.018345 2.742879 1.924838 8 N 5.649548 6.195419 2.981023 2.948237 2.507545 9 N 2.566316 5.585909 5.311404 4.210928 5.164032 10 N 9.355678 11.598380 12.217529 11.763672 12.728749 11 C 6.848653 6.514675 4.475558 4.012963 3.153746 12 C 6.916670 6.800945 3.013187 4.248064 3.756286 13 C 4.689342 6.145503 2.789848 2.416798 2.489074 14 C 3.361192 4.916740 2.990703 1.376282 1.906063 15 C 3.715983 3.693172 2.420555 2.488237 2.935189 16 C 3.601094 2.338417 3.605843 2.808735 3.154509 17 C 4.698905 1.342406 3.993547 4.136326 4.378252 18 C 5.608478 2.405194 3.562429 5.051309 5.330997 19 C 5.812118 3.584104 2.341496 4.868411 5.123602 20 C 5.119539 4.061591 1.350569 3.804921 4.062283 21 C 2.868918 4.864737 3.252301 2.400295 3.206103 22 C 1.742603 5.003369 4.667253 2.913137 3.869774 23 C 1.714631 5.986724 7.055801 4.523125 5.441060 24 C 2.542986 6.107618 6.634242 4.952254 5.916329 25 C 3.989636 7.098074 7.672113 6.408796 7.374691 26 C 4.706477 8.060590 9.018476 7.374277 8.331493 27 C 6.081682 9.112497 10.053087 8.708660 9.671043 28 C 6.767405 9.314286 9.923399 9.180165 10.146020 29 C 6.299620 8.505708 8.723588 8.433632 9.385957 30 C 4.982918 7.369501 7.515862 7.048553 7.999975 31 C 8.198467 10.559841 11.175946 10.608398 11.573838 32 H 7.360603 6.779802 5.439330 4.591877 3.648236 33 H 7.421580 7.285917 2.759456 4.939699 4.600834 34 H 3.022043 2.592191 4.483354 2.429865 2.781078 35 H 6.231284 2.672180 4.491618 6.023297 6.351353 36 H 3.734844 5.608793 3.039386 3.327278 4.057637 37 H 2.446451 6.583763 8.092458 5.294200 6.157737 38 H 4.433837 8.163553 9.370956 7.229285 8.159259 39 H 6.779070 9.924407 11.073648 9.500585 10.453144 40 H 7.123300 8.915197 8.851169 9.049924 9.981614 41 H 4.918784 6.874244 6.579032 6.601325 7.521260 42 H 5.275762 6.505565 2.260656 3.352522 3.523881 43 H 4.703016 6.973791 3.833537 2.599849 2.704554 6 7 8 9 10 6 N 0.000000 7 N 2.252311 0.000000 8 N 2.186807 1.354668 0.000000 9 N 8.184109 6.621720 6.151235 0.000000 10 N 15.681140 14.238668 13.681860 7.618392 0.000000 11 C 1.354677 1.321081 2.090537 7.813721 15.413237 12 C 1.322467 2.200077 1.340690 7.195938 14.604145 13 C 3.609881 2.432702 1.452894 4.911373 12.369128 14 C 4.481145 2.871820 2.438676 3.779775 11.382596 15 C 4.926722 3.738708 3.287644 3.586627 10.941878 16 C 5.550100 4.224196 4.206882 3.991272 11.060373 17 C 6.150463 5.186682 5.149472 4.761835 11.237237 18 C 6.428468 5.862143 5.524166 5.009327 11.059064 19 C 5.680446 5.366183 4.757044 4.977206 11.295771 20 C 4.769363 4.270370 3.539578 4.481119 11.391530 21 C 5.780536 4.333617 3.761856 2.408442 9.953791 22 C 7.085787 5.394742 5.047688 1.301468 8.877383 23 C 9.194193 7.255917 7.183801 2.306864 7.768658 24 C 9.301894 7.567630 7.257864 1.376944 6.866000 25 C 10.628924 8.981063 8.587011 2.459193 5.390256 26 C 11.807167 10.040018 9.744829 3.736943 4.831834 27 C 13.040873 11.342271 10.981976 4.876444 3.509251 28 C 13.214933 11.691960 11.193966 5.074488 2.595237 29 C 12.181812 10.805303 10.209607 4.228919 3.510462 30 C 10.855480 9.431917 8.869718 2.845389 4.833229 31 C 14.573417 13.098175 12.564625 6.476474 1.159791 32 H 2.150476 2.100290 3.131220 8.565067 16.164013 33 H 2.150119 3.228136 2.129111 7.343429 14.526580 34 H 5.853169 4.201927 4.460167 4.102042 11.177030 35 H 7.467742 6.944354 6.606680 5.430408 10.758857 36 H 6.030856 4.880479 4.037370 2.570293 9.725807 37 H 10.054609 8.034041 8.076845 3.349663 7.731534 38 H 11.850384 9.953025 9.787401 4.090932 5.633239 39 H 13.950846 12.179310 11.880604 5.838994 3.490920 40 H 12.497833 11.280314 10.588992 4.861907 3.493138 41 H 10.078887 8.807521 8.150677 2.478408 5.649737 42 H 3.933202 3.307506 2.068397 4.962391 12.159556 43 H 4.154972 2.793126 2.085036 5.130888 12.479393 11 12 13 14 15 11 C 0.000000 12 C 2.092157 0.000000 13 C 3.480992 2.537418 0.000000 14 C 4.057256 3.614921 1.517758 0.000000 15 C 4.662032 4.124700 2.691159 1.570679 0.000000 16 C 5.049712 5.043653 3.894450 2.590593 1.479808 17 C 5.782881 5.747683 4.992590 3.828016 2.451824 18 C 6.360033 5.892234 5.311074 4.373047 2.813283 19 C 5.837629 4.978882 4.516244 3.893483 2.433464 20 C 4.888983 3.912957 3.184985 2.686305 1.470031 21 C 5.479271 4.794446 2.598791 1.469544 1.584041 22 C 6.612158 6.178161 3.885782 2.621241 2.680528 23 C 8.507219 8.408630 6.088448 4.794682 4.887632 24 C 8.798055 8.382200 6.045983 4.836343 4.719525 25 C 10.197216 9.653535 7.328639 6.190763 5.947848 26 C 11.284957 10.870366 8.493531 7.334539 7.187519 27 C 12.576115 12.063392 9.702486 8.585475 8.354978 28 C 12.883696 12.173569 9.895957 8.853016 8.476654 29 C 11.951617 11.107644 8.922966 7.939291 7.462634 30 C 10.587682 9.804369 7.595620 6.570099 6.132437 31 C 14.279850 13.510309 11.257048 10.248050 9.831866 32 H 1.080203 3.136216 4.463174 4.873810 5.430829 33 H 3.150208 1.079563 2.876743 4.063649 4.431585 34 H 5.116954 5.456694 4.160556 2.759515 2.219743 35 H 7.420928 6.943012 6.348358 5.372667 3.805408 36 H 5.952781 4.892969 2.757003 2.178427 2.211831 37 H 9.280728 9.332506 7.031591 5.735940 5.864774 38 H 11.217751 10.982137 8.579946 7.388736 7.383731 39 H 13.428852 12.998984 10.608293 9.477518 9.304189 40 H 12.375973 11.388681 9.316596 8.419484 7.843580 41 H 9.910721 8.999260 6.899723 5.948127 5.403766 42 H 4.145440 2.666268 1.086398 2.176399 2.905377 43 H 3.904062 3.175185 1.093001 2.120648 3.560886 16 17 18 19 20 16 C 0.000000 17 C 1.346399 0.000000 18 C 2.412866 1.449183 0.000000 19 C 2.772652 2.381074 1.350117 0.000000 20 C 2.440518 2.730527 2.350616 1.335754 0.000000 21 C 2.639625 3.732611 4.054880 3.638277 2.644948 22 C 3.100805 4.135032 4.640621 4.577982 3.861022 23 C 4.748706 5.590535 6.309151 6.614980 6.126469 24 C 4.819417 5.536519 5.946585 6.131921 5.729620 25 C 6.056283 6.587488 6.803155 7.013437 6.773109 26 C 7.171241 7.702853 8.028438 8.334835 8.100390 27 C 8.360178 8.779986 8.970032 9.279156 9.146571 28 C 8.592726 8.894542 8.856648 9.087369 9.061566 29 C 7.696599 7.957898 7.771128 7.899561 7.904220 30 C 6.388210 6.754409 6.668264 6.773036 6.673031 31 C 9.949537 10.175115 10.051597 10.286461 10.334595 32 H 5.578509 6.238035 6.942828 6.575186 5.731857 33 H 5.522838 6.137573 6.035499 4.945739 3.930644 34 H 1.082034 2.111733 3.398041 3.854520 3.429475 35 H 3.307181 2.186106 1.088457 2.159849 3.326936 36 H 3.478971 4.385713 4.370505 3.695244 2.711680 37 H 5.577221 6.363928 7.170088 7.581703 7.136644 38 H 7.269933 7.892097 8.398984 8.758001 8.443324 39 H 9.244565 9.674304 9.935576 10.295090 10.154433 40 H 8.157114 8.315496 7.942058 7.995324 8.094799 41 H 5.797206 6.124485 5.883739 5.863662 5.783300 42 H 4.304752 5.247014 5.269377 4.266089 2.962123 43 H 4.680920 5.880302 6.294737 5.549957 4.219308 21 22 23 24 25 21 C 0.000000 22 C 1.477153 0.000000 23 C 3.889247 2.423875 0.000000 24 C 3.612191 2.217251 1.367359 0.000000 25 C 4.863770 3.588606 2.539929 1.475897 0.000000 26 C 6.093499 4.721502 3.029759 2.508580 1.400429 27 C 7.278759 5.973956 4.411035 3.779783 2.421913 28 C 7.450191 6.309385 5.210518 4.270783 2.795020 29 C 6.490095 5.520762 4.950569 3.765075 2.421810 30 C 5.130566 4.135886 3.768302 2.485931 1.399889 31 C 8.828366 7.727490 6.621907 5.706215 4.230465 32 H 6.304976 7.325806 9.050348 9.461562 10.889510 33 H 5.010985 6.462670 8.797745 8.609912 9.786124 34 H 2.962567 3.079904 4.316042 4.690170 6.019528 35 H 4.885552 5.277293 6.696168 6.245388 6.910424 36 H 1.085143 2.128390 4.478822 3.909782 4.946446 37 H 4.932025 3.482960 1.080076 2.210874 2.943505 38 H 6.288639 4.841018 2.738706 2.738052 2.162304 39 H 8.220193 6.865899 5.072834 4.653786 3.404691 40 H 6.950830 6.156489 5.889949 4.632648 3.404650 41 H 4.480485 3.741654 4.033841 2.677736 2.146991 42 H 2.758370 4.154020 6.488016 6.216874 7.367279 43 H 3.076809 4.111410 6.090101 6.144407 7.429999 26 27 28 29 30 26 C 0.000000 27 C 1.385499 0.000000 28 C 2.408199 1.399635 0.000000 29 C 2.787589 2.425000 1.399015 0.000000 30 C 2.412719 2.787793 2.408279 1.386057 0.000000 31 C 3.720289 2.454083 1.435446 2.454699 3.721193 32 H 11.919408 13.236856 13.612961 12.730826 11.357105 33 H 11.056840 12.181265 12.176316 11.041195 9.793329 34 H 6.990245 8.252182 8.658461 7.906316 6.579234 35 H 8.089199 8.909415 8.703570 7.627850 6.657740 36 H 6.250214 7.318798 7.318954 6.247405 4.960178 37 H 2.923915 4.254136 5.283867 5.303706 4.304037 38 H 1.084356 2.131403 3.384877 3.871783 3.401476 39 H 2.147077 1.083965 2.156788 3.406799 3.871741 40 H 3.871656 3.406927 2.156191 1.084074 2.147689 41 H 3.391951 3.871096 3.392890 2.145205 1.083341 42 H 8.609914 9.730018 9.774222 8.704850 7.438293 43 H 8.498969 9.723569 10.003594 9.119324 7.804300 31 32 33 34 35 31 C 0.000000 32 H 15.022064 0.000000 33 H 13.465075 4.165620 0.000000 34 H 10.046656 5.512316 6.079445 0.000000 35 H 9.808691 7.970378 7.032344 4.190594 0.000000 36 H 8.636665 6.876036 4.876319 3.972012 5.134102 37 H 6.623878 9.745228 9.775799 5.018206 7.497416 38 H 4.583469 11.782915 11.262615 6.929042 8.530634 39 H 2.674934 14.052411 13.153506 9.056157 9.862392 40 H 2.676019 13.196862 11.227985 8.489849 7.721883 41 H 4.597153 10.724823 8.921456 6.142321 5.904505 42 H 11.081851 5.194617 2.573165 4.781403 6.252556 43 H 11.366357 4.810914 3.530137 4.758663 7.315556 36 37 38 39 40 36 H 0.000000 37 H 5.551284 0.000000 38 H 6.588952 2.281070 0.000000 39 H 8.308911 4.708384 2.454778 0.000000 40 H 6.577756 6.321361 4.955820 4.301701 0.000000 41 H 4.180385 4.774912 4.295211 4.955047 2.476678 42 H 2.493516 7.494853 8.824139 10.685846 8.982434 43 H 3.218096 6.969073 8.504722 10.575873 9.574971 41 42 43 41 H 0.000000 42 H 6.643231 0.000000 43 H 7.204027 1.776959 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3249917 0.0642612 0.0618947 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.0084168365 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2862.9742957613 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ 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-94797.chk" B after Tr= -0.000011 0.000005 -0.000004 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36561243. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1314. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2034 758. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2296. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2638 621. Error on total polarization charges = 0.00838 SCF Done: E(RwB97XD) = -1754.31092692 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 0.000001686 -0.000000210 0.000000168 2 9 -0.000000180 -0.000002433 -0.000000143 3 9 -0.000001503 0.000001015 -0.000000018 4 8 0.000001473 0.000000628 0.000000115 5 1 0.000001624 0.000000606 0.000000182 6 7 0.000000437 0.000001880 0.000000070 7 7 0.000001243 0.000001460 0.000000216 8 7 0.000000553 0.000001759 0.000000006 9 7 -0.000000013 0.000000092 -0.000000159 10 7 -0.000001675 -0.000001359 -0.000000147 11 6 0.000001050 0.000001252 0.000000221 12 6 -0.000000024 0.000001987 0.000000312 13 6 0.000000329 0.000001832 0.000000152 14 6 0.000000462 0.000000843 0.000000150 15 6 -0.000000062 0.000000262 -0.000000022 16 6 0.000000156 -0.000000885 -0.000000053 17 6 -0.000000560 -0.000001606 -0.000000156 18 6 -0.000001431 -0.000001301 -0.000000206 19 6 -0.000001618 -0.000000626 -0.000000131 20 6 -0.000001184 0.000000253 -0.000000146 21 6 0.000000081 0.000000588 0.000000060 22 6 0.000000525 0.000000103 -0.000000077 23 6 0.000001420 -0.000000727 0.000000046 24 6 0.000000402 -0.000000557 0.000000122 25 6 0.000000078 -0.000000608 -0.000000043 26 6 0.000000567 -0.000000994 0.000000069 27 6 0.000000183 -0.000000964 0.000000009 28 6 -0.000000866 -0.000001028 -0.000000020 29 6 -0.000001454 -0.000000809 -0.000000017 30 6 -0.000000920 -0.000000475 -0.000000072 31 6 -0.000001135 -0.000001400 -0.000000506 32 1 0.000001600 0.000001076 0.000000157 33 1 -0.000000658 0.000002395 0.000000078 34 1 0.000000836 -0.000001057 -0.000000004 35 1 -0.000001953 -0.000001941 -0.000000212 36 1 -0.000000531 0.000001039 0.000000019 37 1 0.000001921 -0.000001053 0.000000106 38 1 0.000001363 -0.000001095 0.000000037 39 1 0.000000600 -0.000001414 -0.000000079 40 1 -0.000002122 -0.000000633 -0.000000239 41 1 -0.000001327 -0.000000262 -0.000000147 42 1 -0.000000304 0.000002071 0.000000095 43 1 0.000000931 0.000002298 0.000000207 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002433 RMS 0.000000966 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000300 RMS 0.000000071 Search for a local minimum. Step number 99 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 99 DE= -5.37D-11 DEPred=-3.62D-11 R= 1.48D+00 Trust test= 1.48D+00 RLast= 8.25D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 -1 -1 -1 -1 0 0 0 -1 -1 0 -1 -1 0 0 ITU= -1 -1 0 -1 -1 -1 0 0 -1 0 -1 -1 0 0 0 -1 0 -1 0 -1 ITU= -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 ITU= 0 0 -1 0 -1 -1 -1 -1 0 -1 -1 0 -1 -1 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 -1 1 0 Eigenvalues --- 0.00188 0.00278 0.00365 0.00954 0.01151 Eigenvalues --- 0.01213 0.01545 0.01585 0.01673 0.01816 Eigenvalues --- 0.01863 0.01962 0.01978 0.02053 0.02102 Eigenvalues --- 0.02107 0.02141 0.02156 0.02164 0.02197 Eigenvalues --- 0.02212 0.02226 0.02249 0.02261 0.02382 Eigenvalues --- 0.02464 0.02527 0.02563 0.02591 0.02818 Eigenvalues --- 0.03175 0.03500 0.05009 0.05387 0.05592 Eigenvalues --- 0.05796 0.06078 0.06519 0.06882 0.07340 Eigenvalues --- 0.07900 0.08235 0.09227 0.10199 0.12137 Eigenvalues --- 0.13146 0.15010 0.15854 0.15890 0.15961 Eigenvalues --- 0.15984 0.16001 0.16009 0.16023 0.16130 Eigenvalues --- 0.16606 0.17737 0.19250 0.20618 0.20821 Eigenvalues --- 0.22031 0.22658 0.22843 0.22956 0.23848 Eigenvalues --- 0.24033 0.24305 0.24624 0.24725 0.25010 Eigenvalues --- 0.25098 0.25551 0.25609 0.26022 0.28149 Eigenvalues --- 0.29420 0.29995 0.30480 0.30990 0.32413 Eigenvalues --- 0.33289 0.34154 0.34345 0.34816 0.34993 Eigenvalues --- 0.35148 0.35185 0.35286 0.35377 0.35415 Eigenvalues --- 0.35442 0.35457 0.35627 0.35683 0.35791 Eigenvalues --- 0.36002 0.36215 0.36790 0.40570 0.41993 Eigenvalues --- 0.42328 0.42561 0.44214 0.45829 0.46569 Eigenvalues --- 0.46638 0.47860 0.48217 0.49114 0.50465 Eigenvalues --- 0.50921 0.51278 0.51952 0.52521 0.53527 Eigenvalues --- 0.54963 0.56479 0.56888 0.58204 0.61386 Eigenvalues --- 0.64646 0.68284 1.28450 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 99 98 97 96 95 94 93 92 91 90 RFO step: Lambda=-1.06514768D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.52939 0.47061 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002014 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29304 -0.00000 0.00000 -0.00000 -0.00000 3.29304 R2 3.24018 -0.00000 0.00000 -0.00000 0.00000 3.24018 R3 2.53678 -0.00000 0.00000 0.00000 0.00000 2.53678 R4 2.55221 -0.00000 -0.00000 0.00000 -0.00000 2.55221 R5 1.84800 -0.00000 0.00000 -0.00000 0.00000 1.84800 R6 2.60080 -0.00000 0.00000 -0.00000 -0.00000 2.60080 R7 2.55997 0.00000 -0.00000 0.00000 0.00000 2.55997 R8 2.49910 0.00000 0.00000 0.00000 0.00000 2.49910 R9 2.55995 -0.00000 -0.00000 -0.00000 -0.00000 2.55995 R10 2.49648 -0.00000 0.00000 -0.00000 -0.00000 2.49648 R11 2.53354 -0.00000 -0.00000 -0.00000 -0.00000 2.53354 R12 2.74557 -0.00000 0.00000 -0.00000 -0.00000 2.74557 R13 2.45942 0.00000 -0.00000 -0.00000 -0.00000 2.45942 R14 2.60205 0.00000 -0.00000 0.00000 0.00000 2.60205 R15 2.19169 0.00000 -0.00000 0.00000 0.00000 2.19169 R16 2.04129 0.00000 0.00000 -0.00000 0.00000 2.04129 R17 2.04008 -0.00000 0.00000 -0.00000 0.00000 2.04008 R18 2.86815 -0.00000 -0.00000 0.00000 -0.00000 2.86815 R19 2.05300 -0.00000 0.00000 -0.00000 -0.00000 2.05300 R20 2.06547 0.00000 0.00000 -0.00000 0.00000 2.06547 R21 2.96815 0.00000 -0.00000 0.00000 0.00000 2.96815 R22 2.77704 -0.00000 0.00000 -0.00000 -0.00000 2.77704 R23 2.79643 0.00000 0.00000 -0.00000 -0.00000 2.79643 R24 2.77796 -0.00000 0.00000 -0.00000 -0.00000 2.77796 R25 2.99340 -0.00000 -0.00000 0.00000 -0.00000 2.99340 R26 2.54433 0.00000 -0.00000 0.00000 0.00000 2.54433 R27 2.04475 0.00000 0.00000 -0.00000 0.00000 2.04475 R28 2.73856 0.00000 0.00000 -0.00000 -0.00000 2.73856 R29 2.55135 -0.00000 -0.00000 0.00000 0.00000 2.55135 R30 2.05689 0.00000 -0.00000 0.00000 0.00000 2.05689 R31 2.52421 -0.00000 -0.00000 0.00000 0.00000 2.52421 R32 2.79141 -0.00000 0.00000 0.00000 0.00000 2.79142 R33 2.05062 -0.00000 0.00000 -0.00000 -0.00000 2.05062 R34 2.58393 0.00000 -0.00000 0.00000 0.00000 2.58393 R35 2.04105 0.00000 0.00000 -0.00000 0.00000 2.04105 R36 2.78904 0.00000 -0.00000 0.00000 0.00000 2.78904 R37 2.64643 0.00000 -0.00000 0.00000 0.00000 2.64643 R38 2.64541 0.00000 -0.00000 0.00000 -0.00000 2.64541 R39 2.61821 -0.00000 0.00000 -0.00000 0.00000 2.61821 R40 2.04914 0.00000 0.00000 -0.00000 0.00000 2.04914 R41 2.64493 -0.00000 -0.00000 -0.00000 -0.00000 2.64493 R42 2.04840 -0.00000 0.00000 -0.00000 -0.00000 2.04840 R43 2.64376 -0.00000 -0.00000 -0.00000 -0.00000 2.64376 R44 2.71260 -0.00000 0.00000 -0.00000 -0.00000 2.71260 R45 2.61927 -0.00000 0.00000 -0.00000 0.00000 2.61927 R46 2.04860 -0.00000 0.00000 -0.00000 -0.00000 2.04860 R47 2.04722 0.00000 0.00000 -0.00000 0.00000 2.04722 A1 1.55382 0.00000 -0.00000 0.00000 -0.00000 1.55382 A2 1.86579 0.00000 -0.00000 0.00000 0.00000 1.86579 A3 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0.00000 0.00000 0.00090 D110 3.14146 -0.00000 0.00000 -0.00000 -0.00000 3.14146 D111 -3.13897 0.00000 0.00000 0.00000 0.00000 -3.13897 D112 0.00159 -0.00000 0.00000 0.00000 0.00000 0.00159 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000092 0.000006 NO RMS Displacement 0.000020 0.000004 NO Predicted change in Energy=-2.346025D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.698668 5.255599 7.297042 2 9 0 -1.098352 8.020898 3.889295 3 9 0 3.916402 9.708268 4.006327 4 8 0 3.114784 5.639109 4.848436 5 1 0 3.293410 5.419490 3.912389 6 7 0 5.245566 7.458527 0.932341 7 7 0 4.379142 6.034012 2.446596 8 7 0 4.970316 7.082079 3.068845 9 7 0 2.057557 7.509876 8.469820 10 7 0 -0.507755 9.397711 15.390453 11 6 0 4.568109 6.309414 1.168434 12 6 0 5.475840 7.918180 2.150787 13 6 0 4.955347 7.170350 4.518978 14 6 0 3.553393 6.928323 5.047690 15 6 0 2.441489 8.032681 4.942342 16 6 0 1.081359 7.560702 4.600121 17 6 0 0.136003 8.437700 4.212866 18 6 0 0.376390 9.857417 4.376420 19 6 0 1.664972 10.258641 4.339124 20 6 0 2.680470 9.398546 4.454191 21 6 0 3.101097 7.551019 6.299584 22 6 0 2.320481 6.882250 7.360418 23 6 0 1.044244 5.475800 8.866500 24 6 0 1.333887 6.725478 9.339876 25 6 0 0.939467 7.282816 10.648341 26 6 0 0.403405 6.470792 11.655543 27 6 0 0.027341 7.009768 12.875251 28 6 0 0.189725 8.380494 13.107024 29 6 0 0.730834 9.201254 12.111635 30 6 0 1.101356 8.651355 10.894475 31 6 0 -0.196010 8.943295 14.369945 32 1 0 4.204381 5.657446 0.387743 33 1 0 5.989687 8.831455 2.410301 34 1 0 0.851254 6.506422 4.679768 35 1 0 -0.454215 10.488478 4.687218 36 1 0 3.741242 8.326370 6.707727 37 1 0 0.481668 4.685457 9.341295 38 1 0 0.286191 5.404477 11.497239 39 1 0 -0.385511 6.374023 13.650081 40 1 0 0.857197 10.262467 12.293500 41 1 0 1.520941 9.280579 10.118812 42 1 0 5.341393 8.145030 4.803982 43 1 0 5.601836 6.391947 4.932248 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.204128 0.000000 3 F 5.964345 5.292322 0.000000 4 O 2.854495 4.933902 4.231995 0.000000 5 H 3.745122 5.104452 4.334807 0.977917 0.000000 6 N 7.612017 7.021762 4.034526 4.815217 4.104787 7 N 5.596221 6.002670 4.018339 2.742878 1.924838 8 N 5.649546 6.195422 2.981019 2.948237 2.507545 9 N 2.566316 5.585886 5.311402 4.210929 5.164031 10 N 9.355677 11.598321 12.217525 11.763673 12.728748 11 C 6.848654 6.514679 4.475552 4.012963 3.153746 12 C 6.916669 6.800953 3.013186 4.248065 3.756287 13 C 4.689336 6.145503 2.789847 2.416798 2.489074 14 C 3.361190 4.916740 2.990703 1.376282 1.906063 15 C 3.715990 3.693172 2.420554 2.488238 2.935189 16 C 3.601104 2.338417 3.605843 2.808736 3.154510 17 C 4.698918 1.342407 3.993547 4.136326 4.378253 18 C 5.608492 2.405194 3.562429 5.051309 5.330996 19 C 5.812129 3.584104 2.341495 4.868411 5.123601 20 C 5.119546 4.061591 1.350569 3.804921 4.062281 21 C 2.868917 4.864736 3.252302 2.400295 3.206103 22 C 1.742603 5.003363 4.667254 2.913137 3.869775 23 C 1.714631 5.986720 7.055803 4.523124 5.441060 24 C 2.542986 6.107597 6.634241 4.952255 5.916328 25 C 3.989636 7.098040 7.672112 6.408796 7.374691 26 C 4.706477 8.060565 9.018475 7.374278 8.331493 27 C 6.081682 9.112463 10.053084 8.708661 9.671043 28 C 6.767405 9.314235 9.923395 9.180166 10.146019 29 C 6.299619 8.505647 8.723584 8.433632 9.385955 30 C 4.982918 7.369447 7.515858 7.048554 7.999973 31 C 8.198467 10.559785 11.175942 10.608399 11.573837 32 H 7.360604 6.779805 5.439324 4.591877 3.648236 33 H 7.421579 7.285926 2.759459 4.939700 4.600835 34 H 3.022051 2.592191 4.483355 2.429866 2.781081 35 H 6.231301 2.672180 4.491618 6.023298 6.351353 36 H 3.734841 5.608792 3.039388 3.327279 4.057637 37 H 2.446451 6.583764 8.092460 5.294199 6.157736 38 H 4.433837 8.163544 9.370956 7.229286 8.159261 39 H 6.779070 9.924379 11.073646 9.500586 10.453145 40 H 7.123300 8.915126 8.851164 9.049924 9.981612 41 H 4.918784 6.874182 6.579028 6.601325 7.521258 42 H 5.275757 6.505565 2.260655 3.352522 3.523881 43 H 4.703006 6.973791 3.833536 2.599850 2.704555 6 7 8 9 10 6 N 0.000000 7 N 2.252311 0.000000 8 N 2.186807 1.354668 0.000000 9 N 8.184109 6.621719 6.151237 0.000000 10 N 15.681140 14.238668 13.681865 7.618392 0.000000 11 C 1.354677 1.321081 2.090537 7.813720 15.413234 12 C 1.322467 2.200077 1.340690 7.195940 14.604149 13 C 3.609881 2.432702 1.452894 4.911377 12.369139 14 C 4.481146 2.871819 2.438676 3.779775 11.382598 15 C 4.926724 3.738706 3.287644 3.586618 10.941863 16 C 5.550106 4.224196 4.206884 3.991255 11.060341 17 C 6.150468 5.186681 5.149473 4.761815 11.237192 18 C 6.428470 5.862139 5.524166 5.009311 11.059022 19 C 5.680446 5.366179 4.757042 4.977196 11.295743 20 C 4.769363 4.270365 3.539576 4.481112 11.391514 21 C 5.780536 4.333616 3.761856 2.408442 9.953793 22 C 7.085788 5.394741 5.047688 1.301468 8.877383 23 C 9.194194 7.255916 7.183800 2.306865 7.768658 24 C 9.301894 7.567629 7.257865 1.376944 6.866000 25 C 10.628924 8.981063 8.587013 2.459193 5.390256 26 C 11.807167 10.040018 9.744831 3.736943 4.831834 27 C 13.040873 11.342271 10.981978 4.876444 3.509251 28 C 13.214933 11.691959 11.193970 5.074488 2.595237 29 C 12.181811 10.805302 10.209611 4.228920 3.510462 30 C 10.855480 9.431915 8.869722 2.845390 4.833229 31 C 14.573417 13.098175 12.564629 6.476474 1.159791 32 H 2.150476 2.100290 3.131220 8.565064 16.164007 33 H 2.150119 3.228136 2.129111 7.343432 14.526588 34 H 5.853178 4.201930 4.460171 4.102022 11.176996 35 H 7.467744 6.944350 6.606680 5.430391 10.758805 36 H 6.030857 4.880477 4.037369 2.570297 9.725815 37 H 10.054609 8.034039 8.076843 3.349663 7.731533 38 H 11.850384 9.953025 9.787401 4.090931 5.633239 39 H 13.950846 12.179311 11.880606 5.838994 3.490920 40 H 12.497832 11.280313 10.588998 4.861908 3.493138 41 H 10.078886 8.807519 8.150682 2.478410 5.649737 42 H 3.933202 3.307506 2.068397 4.962395 12.159568 43 H 4.154971 2.793128 2.085036 5.130896 12.479414 11 12 13 14 15 11 C 0.000000 12 C 2.092157 0.000000 13 C 3.480992 2.537418 0.000000 14 C 4.057256 3.614923 1.517758 0.000000 15 C 4.662032 4.124703 2.691159 1.570679 0.000000 16 C 5.049715 5.043659 3.894451 2.590593 1.479808 17 C 5.782883 5.747689 4.992590 3.828015 2.451824 18 C 6.360032 5.892238 5.311073 4.373047 2.813283 19 C 5.837626 4.978884 4.516244 3.893484 2.433464 20 C 4.888980 3.912959 3.184984 2.686305 1.470031 21 C 5.479271 4.794447 2.598790 1.469544 1.584041 22 C 6.612158 6.178162 3.885782 2.621241 2.680527 23 C 8.507218 8.408630 6.088446 4.794680 4.887632 24 C 8.798054 8.382202 6.045986 4.836342 4.719520 25 C 10.197214 9.653537 7.328645 6.190764 5.947839 26 C 11.284957 10.870368 8.493534 7.334539 7.187513 27 C 12.576114 12.063394 9.702491 8.585475 8.354969 28 C 12.883693 12.173572 9.895966 8.853018 8.476641 29 C 11.951613 11.107648 8.922978 7.939293 7.462618 30 C 10.587679 9.804373 7.595630 6.570100 6.132423 31 C 14.279847 13.510313 11.257058 10.248051 9.831852 32 H 1.080203 3.136216 4.463174 4.873810 5.430829 33 H 3.150208 1.079563 2.876743 4.063651 4.431589 34 H 5.116960 5.456702 4.160557 2.759515 2.219743 35 H 7.420926 6.943015 6.348357 5.372668 3.805408 36 H 5.952780 4.892970 2.757002 2.178427 2.211831 37 H 9.280727 9.332506 7.031589 5.735938 5.864776 38 H 11.217752 10.982137 8.579945 7.388735 7.383728 39 H 13.428851 12.998985 10.608297 9.477518 9.304182 40 H 12.375969 11.388686 9.316610 8.419486 7.843562 41 H 9.910717 8.999265 6.899736 5.948129 5.403748 42 H 4.145439 2.666267 1.086398 2.176399 2.905376 43 H 3.904063 3.175183 1.093001 2.120648 3.560886 16 17 18 19 20 16 C 0.000000 17 C 1.346399 0.000000 18 C 2.412866 1.449183 0.000000 19 C 2.772652 2.381074 1.350117 0.000000 20 C 2.440518 2.730527 2.350616 1.335754 0.000000 21 C 2.639623 3.732610 4.054881 3.638279 2.644949 22 C 3.100800 4.135027 4.640619 4.577982 3.861022 23 C 4.748703 5.590534 6.309153 6.614983 6.126471 24 C 4.819403 5.536503 5.946574 6.131915 5.729615 25 C 6.056262 6.587461 6.803133 7.013423 6.773100 26 C 7.171227 7.702835 8.028423 8.334826 8.100384 27 C 8.360159 8.779961 8.970010 9.279142 9.146562 28 C 8.592698 8.894504 8.856612 9.087346 9.061553 29 C 7.696565 7.957850 7.771083 7.899532 7.904204 30 C 6.388178 6.754366 6.668223 6.773010 6.673017 31 C 9.949507 10.175073 10.051557 10.286435 10.334580 32 H 5.578511 6.238035 6.942825 6.575181 5.731853 33 H 5.522844 6.137581 6.035505 4.945743 3.930648 34 H 1.082034 2.111733 3.398041 3.854520 3.429475 35 H 3.307181 2.186105 1.088457 2.159849 3.326936 36 H 3.478970 4.385712 4.370506 3.695247 2.711682 37 H 5.577221 6.363930 7.170093 7.581709 7.136647 38 H 7.269927 7.892091 8.398981 8.758000 8.443322 39 H 9.244549 9.674284 9.935558 10.295080 10.154426 40 H 8.157075 8.315440 7.942002 7.995287 8.094779 41 H 5.797168 6.124434 5.883689 5.863628 5.783281 42 H 4.304752 5.247014 5.269376 4.266088 2.962122 43 H 4.680920 5.880302 6.294737 5.549957 4.219308 21 22 23 24 25 21 C 0.000000 22 C 1.477153 0.000000 23 C 3.889247 2.423874 0.000000 24 C 3.612191 2.217251 1.367359 0.000000 25 C 4.863771 3.588606 2.539929 1.475897 0.000000 26 C 6.093499 4.721501 3.029759 2.508580 1.400429 27 C 7.278759 5.973955 4.411035 3.779783 2.421913 28 C 7.450192 6.309385 5.210517 4.270783 2.795020 29 C 6.490097 5.520763 4.950569 3.765075 2.421810 30 C 5.130568 4.135887 3.768301 2.485931 1.399889 31 C 8.828367 7.727490 6.621907 5.706215 4.230465 32 H 6.304976 7.325805 9.050347 9.461560 10.889507 33 H 5.010987 6.462672 8.797746 8.609914 9.786128 34 H 2.962563 3.079896 4.316035 4.690152 6.019504 35 H 4.885553 5.277292 6.696172 6.245375 6.910399 36 H 1.085143 2.128391 4.478822 3.909785 4.946451 37 H 4.932024 3.482960 1.080076 2.210874 2.943505 38 H 6.288638 4.841017 2.738708 2.738052 2.162304 39 H 8.220193 6.865898 5.072835 4.653786 3.404691 40 H 6.950833 6.156490 5.889949 4.632648 3.404650 41 H 4.480488 3.741655 4.033840 2.677736 2.146991 42 H 2.758368 4.154020 6.488014 6.216877 7.367285 43 H 3.076809 4.111410 6.090099 6.144413 7.430010 26 27 28 29 30 26 C 0.000000 27 C 1.385499 0.000000 28 C 2.408199 1.399635 0.000000 29 C 2.787589 2.425000 1.399015 0.000000 30 C 2.412719 2.787793 2.408279 1.386057 0.000000 31 C 3.720289 2.454083 1.435446 2.454699 3.721193 32 H 11.919407 13.236854 13.612956 12.730819 11.357098 33 H 11.056843 12.181268 12.176322 11.041203 9.793336 34 H 6.990227 8.252160 8.658430 7.906280 6.579200 35 H 8.089182 8.909389 8.703527 7.627795 6.657692 36 H 6.250216 7.318801 7.318962 6.247415 4.960189 37 H 2.923916 4.254136 5.283866 5.303705 4.304036 38 H 1.084356 2.131403 3.384877 3.871783 3.401476 39 H 2.147077 1.083965 2.156788 3.406798 3.871741 40 H 3.871655 3.406926 2.156191 1.084074 2.147689 41 H 3.391951 3.871096 3.392890 2.145205 1.083341 42 H 8.609917 9.730023 9.774233 8.704863 7.438305 43 H 8.498976 9.723579 10.003611 9.119346 7.804319 31 32 33 34 35 31 C 0.000000 32 H 15.022057 0.000000 33 H 13.465082 4.165620 0.000000 34 H 10.046623 5.512322 6.079453 0.000000 35 H 9.808642 7.970375 7.032350 4.190594 0.000000 36 H 8.636673 6.876035 4.876319 3.972010 5.134104 37 H 6.623877 9.745227 9.775800 5.018202 7.497424 38 H 4.583469 11.782916 11.262615 6.929033 8.530631 39 H 2.674934 14.052410 13.153509 9.056139 9.862372 40 H 2.676019 13.196853 11.227996 8.489808 7.721814 41 H 4.597153 10.724814 8.921465 6.142282 5.904445 42 H 11.081863 5.194616 2.573165 4.781403 6.252555 43 H 11.366376 4.810915 3.530134 4.758664 7.315556 36 37 38 39 40 36 H 0.000000 37 H 5.551284 0.000000 38 H 6.588950 2.281073 0.000000 39 H 8.308913 4.708385 2.454778 0.000000 40 H 6.577769 6.321358 4.955820 4.301701 0.000000 41 H 4.180400 4.774910 4.295211 4.955047 2.476678 42 H 2.493514 7.494850 8.824137 10.685849 8.982451 43 H 3.218094 6.969069 8.504722 10.575881 9.574997 41 42 43 41 H 0.000000 42 H 6.643247 0.000000 43 H 7.204050 1.776959 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3249925 0.0642613 0.0618947 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.0089895592 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2862.9748684712 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ 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-94797.chk" B after Tr= 0.000009 -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= 36561243. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 2297. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2855 1462. Iteration 1 A^-1*A deviation from unit magnitude is 2.78D-15 for 17. Iteration 1 A^-1*A deviation from orthogonality is 2.47D-15 for 2255 2164. Error on total polarization charges = 0.00838 SCF Done: E(RwB97XD) = -1754.31092692 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 0.000001576 -0.000000304 0.000000075 2 9 -0.000000233 -0.000002445 -0.000000185 3 9 -0.000001272 0.000001104 -0.000000046 4 8 0.000001417 0.000000513 0.000000157 5 1 0.000001645 0.000000627 0.000000157 6 7 0.000000313 0.000001795 0.000000171 7 7 0.000001289 0.000001243 0.000000154 8 7 0.000000538 0.000001728 0.000000199 9 7 0.000000028 -0.000000033 0.000000015 10 7 -0.000001600 -0.000001411 -0.000000204 11 6 0.000001172 0.000001392 0.000000147 12 6 -0.000000067 0.000002121 0.000000043 13 6 0.000000420 0.000001804 0.000000124 14 6 0.000000584 0.000000995 0.000000089 15 6 -0.000000441 -0.000000090 -0.000000012 16 6 0.000000129 -0.000000840 -0.000000053 17 6 -0.000000264 -0.000001626 -0.000000111 18 6 -0.000001559 -0.000001383 -0.000000190 19 6 -0.000001861 -0.000000385 -0.000000198 20 6 -0.000001070 0.000000132 -0.000000011 21 6 0.000000018 0.000000650 0.000000053 22 6 0.000000462 0.000000169 0.000000113 23 6 0.000001343 -0.000000691 0.000000079 24 6 0.000000549 -0.000000388 -0.000000036 25 6 0.000000038 -0.000000694 -0.000000036 26 6 0.000000547 -0.000000987 -0.000000013 27 6 0.000000136 -0.000001228 -0.000000101 28 6 -0.000000803 -0.000000996 -0.000000102 29 6 -0.000001302 -0.000000716 -0.000000176 30 6 -0.000000891 -0.000000476 -0.000000090 31 6 -0.000001283 -0.000001235 -0.000000166 32 1 0.000001642 0.000001067 0.000000212 33 1 -0.000000674 0.000002435 0.000000100 34 1 0.000000866 -0.000000968 -0.000000001 35 1 -0.000001903 -0.000001948 -0.000000281 36 1 -0.000000501 0.000001092 0.000000021 37 1 0.000001920 -0.000001043 0.000000090 38 1 0.000001307 -0.000001043 0.000000031 39 1 0.000000541 -0.000001420 -0.000000043 40 1 -0.000002063 -0.000000626 -0.000000193 41 1 -0.000001301 -0.000000288 -0.000000105 42 1 -0.000000291 0.000002100 0.000000114 43 1 0.000000901 0.000002295 0.000000208 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002445 RMS 0.000000963 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000165 RMS 0.000000048 Search for a local minimum. Step number 100 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 100 DE= 6.82D-12 DEPred=-2.35D-11 R=-2.91D-01 Trust test=-2.91D-01 RLast= 5.03D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 0 -1 -1 -1 -1 0 0 0 -1 -1 0 -1 -1 0 ITU= 0 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 -1 0 0 0 -1 0 -1 0 ITU= -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 ITU= -1 0 0 -1 0 -1 -1 -1 -1 0 -1 -1 0 -1 -1 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 -1 1 0 Eigenvalues --- 0.00183 0.00190 0.00338 0.00954 0.01151 Eigenvalues --- 0.01247 0.01545 0.01593 0.01670 0.01816 Eigenvalues --- 0.01863 0.01968 0.01983 0.02047 0.02102 Eigenvalues --- 0.02117 0.02146 0.02157 0.02164 0.02197 Eigenvalues --- 0.02213 0.02226 0.02253 0.02258 0.02390 Eigenvalues --- 0.02468 0.02526 0.02546 0.02595 0.02762 Eigenvalues --- 0.03220 0.03491 0.05016 0.05340 0.05645 Eigenvalues --- 0.05854 0.06169 0.06558 0.07171 0.07368 Eigenvalues --- 0.07944 0.08241 0.09233 0.10258 0.12214 Eigenvalues --- 0.13061 0.15089 0.15847 0.15893 0.15965 Eigenvalues --- 0.15988 0.16001 0.16010 0.16027 0.16128 Eigenvalues --- 0.16644 0.17825 0.19259 0.20533 0.20836 Eigenvalues --- 0.22024 0.22725 0.22839 0.22996 0.23845 Eigenvalues --- 0.24027 0.24304 0.24638 0.24736 0.25008 Eigenvalues --- 0.25101 0.25532 0.25579 0.26021 0.28176 Eigenvalues --- 0.29466 0.30072 0.30514 0.31003 0.32425 Eigenvalues --- 0.33241 0.34037 0.34382 0.34850 0.34998 Eigenvalues --- 0.35152 0.35200 0.35281 0.35379 0.35415 Eigenvalues --- 0.35442 0.35446 0.35622 0.35684 0.35791 Eigenvalues --- 0.36002 0.36210 0.36754 0.40561 0.42035 Eigenvalues --- 0.42326 0.42563 0.44244 0.45829 0.46634 Eigenvalues --- 0.46668 0.47876 0.48295 0.49140 0.50438 Eigenvalues --- 0.50975 0.51359 0.51985 0.52521 0.53556 Eigenvalues --- 0.54910 0.56510 0.56855 0.58213 0.61391 Eigenvalues --- 0.64669 0.68228 1.28427 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 100 99 98 97 96 95 94 93 92 91 RFO step: Lambda=-5.87728037D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.56947 0.43053 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000984 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29304 0.00000 0.00000 -0.00000 -0.00000 3.29304 R2 3.24018 0.00000 -0.00000 0.00000 0.00000 3.24018 R3 2.53678 0.00000 -0.00000 0.00000 0.00000 2.53678 R4 2.55221 0.00000 0.00000 -0.00000 -0.00000 2.55221 R5 1.84800 0.00000 -0.00000 -0.00000 -0.00000 1.84800 R6 2.60080 0.00000 0.00000 0.00000 0.00000 2.60080 R7 2.55997 -0.00000 -0.00000 0.00000 0.00000 2.55997 R8 2.49910 -0.00000 -0.00000 0.00000 -0.00000 2.49910 R9 2.55995 0.00000 0.00000 -0.00000 -0.00000 2.55995 R10 2.49648 -0.00000 0.00000 -0.00000 -0.00000 2.49648 R11 2.53354 0.00000 0.00000 -0.00000 0.00000 2.53354 R12 2.74557 0.00000 0.00000 0.00000 0.00000 2.74557 R13 2.45942 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-0.00000 -0.00000 -0.00000 -0.00000 0.02182 D91 0.00885 0.00000 -0.00000 0.00000 -0.00000 0.00885 D92 -3.12023 -0.00000 -0.00000 -0.00000 -0.00000 -3.12023 D93 3.13425 0.00000 0.00000 -0.00000 0.00000 3.13425 D94 -0.00632 0.00000 0.00000 -0.00000 0.00000 -0.00632 D95 -0.00689 0.00000 0.00000 -0.00000 0.00000 -0.00689 D96 3.13573 -0.00000 0.00000 -0.00000 0.00000 3.13573 D97 -0.00478 -0.00000 0.00000 -0.00000 0.00000 -0.00478 D98 -3.14010 -0.00000 -0.00000 -0.00000 -0.00000 -3.14010 D99 3.12451 -0.00000 0.00000 0.00000 0.00000 3.12451 D100 -0.01082 0.00000 0.00000 0.00000 0.00000 -0.01082 D101 -0.00135 0.00000 0.00000 -0.00000 0.00000 -0.00135 D102 -3.13954 0.00000 0.00000 -0.00000 0.00000 -3.13954 D103 3.13399 0.00000 0.00000 0.00000 0.00000 3.13399 D104 -0.00420 0.00000 0.00000 -0.00000 0.00000 -0.00420 D105 0.00328 0.00000 -0.00000 0.00000 -0.00000 0.00328 D106 -3.14003 0.00000 -0.00000 0.00000 -0.00000 -3.14003 D107 3.14146 -0.00000 -0.00000 0.00000 -0.00000 3.14146 D108 -0.00185 0.00000 -0.00000 0.00000 0.00000 -0.00185 D109 0.00090 -0.00000 -0.00000 -0.00000 -0.00000 0.00090 D110 3.14146 0.00000 0.00000 -0.00000 -0.00000 3.14146 D111 -3.13897 -0.00000 -0.00000 0.00000 -0.00000 -3.13897 D112 0.00159 0.00000 -0.00000 -0.00000 -0.00000 0.00159 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=-8.715972D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.698654 5.255605 7.297037 2 9 0 -1.098354 8.020889 3.889280 3 9 0 3.916395 9.708270 4.006323 4 8 0 3.114785 5.639111 4.848438 5 1 0 3.293413 5.419491 3.912392 6 7 0 5.245576 7.458526 0.932345 7 7 0 4.379149 6.034012 2.446601 8 7 0 4.970319 7.082081 3.068849 9 7 0 2.057553 7.509879 8.469820 10 7 0 -0.507737 9.397706 15.390462 11 6 0 4.568119 6.309412 1.168438 12 6 0 5.475845 7.918181 2.150792 13 6 0 4.955346 7.170355 4.518982 14 6 0 3.553390 6.928326 5.047691 15 6 0 2.441484 8.032680 4.942337 16 6 0 1.081356 7.560698 4.600112 17 6 0 0.135999 8.437694 4.212855 18 6 0 0.376382 9.857411 4.376411 19 6 0 1.664963 10.258638 4.339117 20 6 0 2.680463 9.398546 4.454186 21 6 0 3.101089 7.551023 6.299582 22 6 0 2.320473 6.882254 7.360416 23 6 0 1.044234 5.475805 8.866497 24 6 0 1.333882 6.725480 9.339875 25 6 0 0.939467 7.282817 10.648342 26 6 0 0.403398 6.470794 11.655541 27 6 0 0.027338 7.009768 12.875252 28 6 0 0.189734 8.380492 13.107029 29 6 0 0.730849 9.201251 12.111643 30 6 0 1.101367 8.651354 10.894482 31 6 0 -0.195996 8.943291 14.369952 32 1 0 4.204396 5.657442 0.387748 33 1 0 5.989690 8.831457 2.410305 34 1 0 0.851254 6.506417 4.679757 35 1 0 -0.454225 10.488470 4.687208 36 1 0 3.741231 8.326376 6.707726 37 1 0 0.481656 4.685462 9.341291 38 1 0 0.286174 5.404480 11.497233 39 1 0 -0.385519 6.374024 13.650079 40 1 0 0.857222 10.262462 12.293513 41 1 0 1.520957 9.280577 10.118820 42 1 0 5.341388 8.145037 4.803986 43 1 0 5.601835 6.391954 4.932256 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.204120 0.000000 3 F 5.964344 5.292321 0.000000 4 O 2.854495 4.933902 4.231996 0.000000 5 H 3.745122 5.104452 4.334807 0.977917 0.000000 6 N 7.612018 7.021764 4.034527 4.815218 4.104788 7 N 5.596222 6.002670 4.018339 2.742879 1.924838 8 N 5.649547 6.195423 2.981020 2.948238 2.507546 9 N 2.566316 5.585896 5.311405 4.210929 5.164031 10 N 9.355677 11.598347 12.217529 11.763672 12.728748 11 C 6.848654 6.514680 4.475553 4.012964 3.153747 12 C 6.916670 6.800954 3.013187 4.248065 3.756288 13 C 4.689339 6.145504 2.789848 2.416798 2.489075 14 C 3.361191 4.916740 2.990703 1.376282 1.906063 15 C 3.715987 3.693172 2.420555 2.488237 2.935188 16 C 3.601100 2.338417 3.605842 2.808735 3.154508 17 C 4.698911 1.342407 3.993546 4.136327 4.378252 18 C 5.608484 2.405194 3.562429 5.051309 5.330996 19 C 5.812123 3.584104 2.341495 4.868411 5.123601 20 C 5.119543 4.061591 1.350569 3.804921 4.062281 21 C 2.868918 4.864736 3.252302 2.400295 3.206103 22 C 1.742603 5.003364 4.667255 2.913137 3.869774 23 C 1.714631 5.986721 7.055803 4.523124 5.441060 24 C 2.542986 6.107606 6.634243 4.952254 5.916328 25 C 3.989636 7.098055 7.672114 6.408796 7.374691 26 C 4.706477 8.060575 9.018477 7.374278 8.331493 27 C 6.081682 9.112477 10.053087 8.708661 9.671043 28 C 6.767405 9.314258 9.923399 9.180165 10.146019 29 C 6.299619 8.505675 8.723588 8.433632 9.385956 30 C 4.982918 7.369472 7.515862 7.048554 7.999974 31 C 8.198467 10.559810 11.175945 10.608399 11.573837 32 H 7.360604 6.779806 5.439324 4.591878 3.648236 33 H 7.421581 7.285929 2.759461 4.939701 4.600836 34 H 3.022049 2.592191 4.483354 2.429865 2.781079 35 H 6.231290 2.672180 4.491618 6.023297 6.351353 36 H 3.734842 5.608792 3.039389 3.327279 4.057637 37 H 2.446451 6.583763 8.092460 5.294200 6.157737 38 H 4.433837 8.163545 9.370958 7.229286 8.159260 39 H 6.779070 9.924390 11.073648 9.500585 10.453144 40 H 7.123300 8.915159 8.851169 9.049924 9.981613 41 H 4.918784 6.874211 6.579032 6.601325 7.521259 42 H 5.275759 6.505565 2.260657 3.352522 3.523882 43 H 4.703010 6.973791 3.833537 2.599849 2.704555 6 7 8 9 10 6 N 0.000000 7 N 2.252311 0.000000 8 N 2.186807 1.354668 0.000000 9 N 8.184110 6.621719 6.151236 0.000000 10 N 15.681141 14.238667 13.681863 7.618392 0.000000 11 C 1.354677 1.321081 2.090537 7.813721 15.413236 12 C 1.322467 2.200077 1.340690 7.195940 14.604148 13 C 3.609881 2.432702 1.452894 4.911375 12.369133 14 C 4.481146 2.871819 2.438676 3.779775 11.382597 15 C 4.926725 3.738706 3.287644 3.586623 10.941870 16 C 5.550106 4.224194 4.206884 3.991263 11.060356 17 C 6.150471 5.186681 5.149474 4.761823 11.237212 18 C 6.428475 5.862140 5.524168 5.009316 11.059039 19 C 5.680450 5.366180 4.757044 4.977199 11.295754 20 C 4.769365 4.270366 3.539577 4.481116 11.391521 21 C 5.780537 4.333616 3.761856 2.408442 9.953792 22 C 7.085789 5.394741 5.047688 1.301468 8.877383 23 C 9.194195 7.255916 7.183801 2.306865 7.768658 24 C 9.301896 7.567629 7.257865 1.376944 6.866000 25 C 10.628925 8.981063 8.587012 2.459193 5.390256 26 C 11.807169 10.040018 9.744830 3.736943 4.831834 27 C 13.040874 11.342271 10.981977 4.876444 3.509251 28 C 13.214935 11.691959 11.193968 5.074488 2.595237 29 C 12.181813 10.805302 10.209609 4.228920 3.510462 30 C 10.855481 9.431915 8.869720 2.845390 4.833229 31 C 14.573418 13.098174 12.564627 6.476474 1.159791 32 H 2.150476 2.100290 3.131220 8.565066 16.164010 33 H 2.150119 3.228136 2.129111 7.343432 14.526585 34 H 5.853176 4.201927 4.460169 4.102033 11.177013 35 H 7.467750 6.944351 6.606682 5.430395 10.758824 36 H 6.030857 4.880478 4.037369 2.570295 9.725810 37 H 10.054610 8.034040 8.076844 3.349663 7.731533 38 H 11.850386 9.953025 9.787401 4.090931 5.633239 39 H 13.950847 12.179310 11.880605 5.838994 3.490920 40 H 12.497834 11.280312 10.588995 4.861907 3.493138 41 H 10.078888 8.807519 8.150679 2.478409 5.649737 42 H 3.933202 3.307506 2.068397 4.962393 12.159561 43 H 4.154971 2.793128 2.085036 5.130892 12.479403 11 12 13 14 15 11 C 0.000000 12 C 2.092157 0.000000 13 C 3.480992 2.537418 0.000000 14 C 4.057256 3.614923 1.517758 0.000000 15 C 4.662032 4.124704 2.691159 1.570679 0.000000 16 C 5.049715 5.043659 3.894450 2.590593 1.479808 17 C 5.782884 5.747691 4.992591 3.828015 2.451824 18 C 6.360035 5.892242 5.311074 4.373046 2.813283 19 C 5.837628 4.978888 4.516244 3.893483 2.433464 20 C 4.888981 3.912961 3.184984 2.686305 1.470031 21 C 5.479271 4.794448 2.598791 1.469544 1.584041 22 C 6.612159 6.178163 3.885782 2.621241 2.680528 23 C 8.507219 8.408631 6.088447 4.794681 4.887633 24 C 8.798055 8.382202 6.045984 4.836343 4.719523 25 C 10.197216 9.653537 7.328642 6.190764 5.947844 26 C 11.284958 10.870368 8.493532 7.334540 7.187516 27 C 12.576115 12.063394 9.702489 8.585475 8.354974 28 C 12.883695 12.173572 9.895961 8.853017 8.476648 29 C 11.951615 11.107647 8.922971 7.939292 7.462626 30 C 10.587681 9.804372 7.595624 6.570099 6.132430 31 C 14.279849 13.510311 11.257053 10.248051 9.831859 32 H 1.080203 3.136216 4.463174 4.873810 5.430829 33 H 3.150208 1.079563 2.876743 4.063652 4.431591 34 H 5.116957 5.456700 4.160556 2.759515 2.219743 35 H 7.420930 6.943019 6.348357 5.372667 3.805407 36 H 5.952780 4.892970 2.757002 2.178427 2.211831 37 H 9.280728 9.332507 7.031590 5.735939 5.864776 38 H 11.217752 10.982138 8.579946 7.388736 7.383730 39 H 13.428852 12.998986 10.608295 9.477518 9.304185 40 H 12.375971 11.388684 9.316603 8.419485 7.843571 41 H 9.910719 8.999263 6.899729 5.948128 5.403758 42 H 4.145439 2.666267 1.086398 2.176399 2.905376 43 H 3.904062 3.175183 1.093001 2.120648 3.560885 16 17 18 19 20 16 C 0.000000 17 C 1.346399 0.000000 18 C 2.412866 1.449183 0.000000 19 C 2.772652 2.381074 1.350117 0.000000 20 C 2.440517 2.730527 2.350616 1.335754 0.000000 21 C 2.639624 3.732610 4.054879 3.638277 2.644949 22 C 3.100802 4.135028 4.640618 4.577981 3.861022 23 C 4.748705 5.590533 6.309150 6.614981 6.126470 24 C 4.819410 5.536509 5.946577 6.131916 5.729618 25 C 6.056273 6.587473 6.803141 7.013428 6.773105 26 C 7.171234 7.702842 8.028427 8.334829 8.100387 27 C 8.360168 8.779971 8.970017 9.279147 9.146566 28 C 8.592712 8.894521 8.856626 9.087355 9.061560 29 C 7.696582 7.957872 7.771102 7.899544 7.904212 30 C 6.388194 6.754385 6.668240 6.773021 6.673024 31 C 9.949521 10.175091 10.051573 10.286446 10.334587 32 H 5.578510 6.238036 6.942828 6.575184 5.731854 33 H 5.522846 6.137584 6.035510 4.945748 3.930652 34 H 1.082034 2.111733 3.398041 3.854519 3.429475 35 H 3.307181 2.186106 1.088457 2.159849 3.326936 36 H 3.478970 4.385712 4.370504 3.695244 2.711681 37 H 5.577222 6.363928 7.170089 7.581705 7.136646 38 H 7.269929 7.892092 8.398979 8.757999 8.443323 39 H 9.244557 9.674292 9.935563 10.295082 10.154429 40 H 8.157094 8.315466 7.942026 7.995303 8.094789 41 H 5.797187 6.124458 5.883711 5.863643 5.783291 42 H 4.304752 5.247014 5.269377 4.266089 2.962122 43 H 4.680920 5.880302 6.294737 5.549957 4.219308 21 22 23 24 25 21 C 0.000000 22 C 1.477153 0.000000 23 C 3.889247 2.423875 0.000000 24 C 3.612191 2.217251 1.367359 0.000000 25 C 4.863770 3.588606 2.539929 1.475897 0.000000 26 C 6.093499 4.721502 3.029759 2.508580 1.400429 27 C 7.278759 5.973956 4.411035 3.779783 2.421913 28 C 7.450191 6.309385 5.210518 4.270783 2.795020 29 C 6.490096 5.520762 4.950569 3.765075 2.421810 30 C 5.130567 4.135887 3.768301 2.485931 1.399889 31 C 8.828367 7.727490 6.621907 5.706215 4.230465 32 H 6.304976 7.325805 9.050348 9.461561 10.889509 33 H 5.010988 6.462673 8.797747 8.609915 9.786128 34 H 2.962565 3.079901 4.316040 4.690162 6.019517 35 H 4.885550 5.277289 6.696167 6.245377 6.910406 36 H 1.085143 2.128390 4.478822 3.909783 4.946449 37 H 4.932025 3.482960 1.080076 2.210874 2.943505 38 H 6.288639 4.841018 2.738707 2.738052 2.162304 39 H 8.220193 6.865899 5.072835 4.653786 3.404691 40 H 6.950831 6.156490 5.889949 4.632647 3.404650 41 H 4.480486 3.741654 4.033840 2.677736 2.146991 42 H 2.758369 4.154020 6.488015 6.216875 7.367281 43 H 3.076809 4.111410 6.090100 6.144410 7.430004 26 27 28 29 30 26 C 0.000000 27 C 1.385499 0.000000 28 C 2.408199 1.399635 0.000000 29 C 2.787589 2.425000 1.399015 0.000000 30 C 2.412719 2.787793 2.408279 1.386057 0.000000 31 C 3.720289 2.454083 1.435446 2.454698 3.721193 32 H 11.919408 13.236856 13.612959 12.730822 11.357102 33 H 11.056843 12.181268 12.176320 11.041201 9.793334 34 H 6.990237 8.252172 8.658446 7.906299 6.579219 35 H 8.089185 8.909396 8.703542 7.627816 6.657711 36 H 6.250215 7.318800 7.318958 6.247410 4.960183 37 H 2.923915 4.254136 5.283867 5.303706 4.304037 38 H 1.084356 2.131403 3.384877 3.871783 3.401476 39 H 2.147077 1.083965 2.156788 3.406798 3.871741 40 H 3.871655 3.406926 2.156191 1.084074 2.147689 41 H 3.391951 3.871096 3.392890 2.145205 1.083341 42 H 8.609916 9.730020 9.774227 8.704856 7.438298 43 H 8.498972 9.723574 10.003602 9.119334 7.804309 31 32 33 34 35 31 C 0.000000 32 H 15.022060 0.000000 33 H 13.465080 4.165620 0.000000 34 H 10.046640 5.512319 6.079453 0.000000 35 H 9.808660 7.970379 7.032355 4.190594 0.000000 36 H 8.636669 6.876035 4.876320 3.972011 5.134100 37 H 6.623877 9.745229 9.775801 5.018205 7.497417 38 H 4.583469 11.782917 11.262617 6.929038 8.530627 39 H 2.674934 14.052411 13.153509 9.056149 9.862376 40 H 2.676019 13.196857 11.227992 8.489829 7.721843 41 H 4.597153 10.724818 8.921462 6.142302 5.904470 42 H 11.081857 5.194616 2.573165 4.781403 6.252555 43 H 11.366366 4.810915 3.530134 4.758663 7.315556 36 37 38 39 40 36 H 0.000000 37 H 5.551284 0.000000 38 H 6.588951 2.281071 0.000000 39 H 8.308912 4.708385 2.454778 0.000000 40 H 6.577762 6.321360 4.955820 4.301701 0.000000 41 H 4.180392 4.774911 4.295211 4.955047 2.476678 42 H 2.493514 7.494851 8.824138 10.685847 8.982442 43 H 3.218094 6.969070 8.504722 10.575877 9.574983 41 42 43 41 H 0.000000 42 H 6.643238 0.000000 43 H 7.204038 1.776959 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3249921 0.0642612 0.0618947 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.0086995147 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2862.9745784332 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ 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-94797.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= 36561243. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 727. Iteration 1 A*A^-1 deviation from orthogonality is 4.44D-15 for 1807 1314. Iteration 1 A^-1*A deviation from unit magnitude is 3.00D-15 for 378. Iteration 1 A^-1*A deviation from orthogonality is 1.82D-15 for 1279 226. Error on total polarization charges = 0.00838 SCF Done: E(RwB97XD) = -1754.31092692 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 0.000001629 -0.000000323 0.000000108 2 9 -0.000000158 -0.000002430 -0.000000159 3 9 -0.000001343 0.000001069 -0.000000029 4 8 0.000001431 0.000000547 0.000000136 5 1 0.000001647 0.000000633 0.000000175 6 7 0.000000292 0.000001858 0.000000124 7 7 0.000001332 0.000001290 0.000000179 8 7 0.000000532 0.000001734 0.000000176 9 7 -0.000000050 0.000000024 0.000000016 10 7 -0.000001620 -0.000001426 -0.000000275 11 6 0.000001117 0.000001362 0.000000172 12 6 -0.000000042 0.000002050 0.000000128 13 6 0.000000427 0.000001817 0.000000107 14 6 0.000000565 0.000000837 0.000000091 15 6 -0.000000248 0.000000127 -0.000000075 16 6 0.000000135 -0.000000894 -0.000000012 17 6 -0.000000526 -0.000001541 -0.000000107 18 6 -0.000001478 -0.000001452 -0.000000198 19 6 -0.000001714 -0.000000391 -0.000000186 20 6 -0.000001174 0.000000173 -0.000000054 21 6 0.000000061 0.000000610 0.000000037 22 6 0.000000463 0.000000114 0.000000070 23 6 0.000001405 -0.000000664 0.000000065 24 6 0.000000503 -0.000000437 0.000000011 25 6 0.000000059 -0.000000659 -0.000000032 26 6 0.000000609 -0.000000970 -0.000000042 27 6 0.000000158 -0.000001291 -0.000000092 28 6 -0.000000801 -0.000001070 -0.000000199 29 6 -0.000001321 -0.000000656 -0.000000257 30 6 -0.000000915 -0.000000543 -0.000000122 31 6 -0.000001324 -0.000001139 0.000000070 32 1 0.000001618 0.000001076 0.000000189 33 1 -0.000000679 0.000002434 0.000000096 34 1 0.000000845 -0.000001038 0.000000019 35 1 -0.000001940 -0.000001934 -0.000000300 36 1 -0.000000499 0.000001097 0.000000029 37 1 0.000001928 -0.000001036 0.000000082 38 1 0.000001349 -0.000001054 0.000000054 39 1 0.000000566 -0.000001420 -0.000000014 40 1 -0.000002116 -0.000000596 -0.000000194 41 1 -0.000001334 -0.000000275 -0.000000114 42 1 -0.000000298 0.000002100 0.000000110 43 1 0.000000910 0.000002288 0.000000220 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002434 RMS 0.000000965 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000206 RMS 0.000000040 Search for a local minimum. Step number 101 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 101 DE= 2.18D-11 DEPred=-8.72D-12 R=-2.50D+00 Trust test=-2.50D+00 RLast= 2.64D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 0 -1 0 -1 -1 -1 -1 0 0 0 -1 -1 0 -1 -1 ITU= 0 0 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 -1 0 0 0 -1 0 -1 ITU= 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 ITU= 0 -1 0 0 -1 0 -1 -1 -1 -1 0 -1 -1 0 -1 -1 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 -1 1 Eigenvalues --- 0.00191 0.00277 0.00329 0.00954 0.01151 Eigenvalues --- 0.01226 0.01544 0.01586 0.01672 0.01816 Eigenvalues --- 0.01863 0.01957 0.01979 0.02050 0.02102 Eigenvalues --- 0.02108 0.02142 0.02156 0.02164 0.02197 Eigenvalues --- 0.02212 0.02226 0.02250 0.02262 0.02388 Eigenvalues --- 0.02466 0.02526 0.02550 0.02593 0.02789 Eigenvalues --- 0.03181 0.03497 0.04997 0.05396 0.05577 Eigenvalues --- 0.05792 0.06089 0.06535 0.06953 0.07338 Eigenvalues --- 0.07910 0.08235 0.09230 0.10203 0.12175 Eigenvalues --- 0.13116 0.14977 0.15850 0.15894 0.15962 Eigenvalues --- 0.15986 0.16001 0.16009 0.16022 0.16127 Eigenvalues --- 0.16614 0.17733 0.19257 0.20552 0.20824 Eigenvalues --- 0.22032 0.22665 0.22857 0.22971 0.23848 Eigenvalues --- 0.24025 0.24312 0.24619 0.24713 0.25013 Eigenvalues --- 0.25104 0.25514 0.25647 0.26022 0.28155 Eigenvalues --- 0.29406 0.29880 0.30451 0.30980 0.32412 Eigenvalues --- 0.33268 0.34070 0.34352 0.34818 0.34997 Eigenvalues --- 0.35149 0.35188 0.35282 0.35384 0.35416 Eigenvalues --- 0.35444 0.35449 0.35625 0.35691 0.35789 Eigenvalues --- 0.36003 0.36218 0.36825 0.40495 0.41969 Eigenvalues --- 0.42323 0.42562 0.44287 0.45833 0.46605 Eigenvalues --- 0.46652 0.47829 0.48250 0.49110 0.50411 Eigenvalues --- 0.50989 0.51308 0.51942 0.52435 0.53547 Eigenvalues --- 0.54934 0.56432 0.56865 0.58208 0.61341 Eigenvalues --- 0.64655 0.68195 1.28427 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 101 100 99 98 97 96 95 94 93 92 RFO step: Lambda=-3.10085816D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.91484344D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002957 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29304 0.00000 0.00000 0.00000 0.00000 3.29304 R2 3.24018 -0.00000 0.00000 -0.00000 -0.00000 3.24018 R3 2.53678 -0.00000 0.00000 0.00000 0.00000 2.53678 R4 2.55221 0.00000 0.00000 0.00000 0.00000 2.55221 R5 1.84800 -0.00000 0.00000 0.00000 0.00000 1.84800 R6 2.60080 0.00000 0.00000 -0.00000 -0.00000 2.60080 R7 2.55997 0.00000 0.00000 0.00000 0.00000 2.55997 R8 2.49910 0.00000 0.00000 0.00000 0.00000 2.49910 R9 2.55995 -0.00000 0.00000 0.00000 0.00000 2.55995 R10 2.49648 -0.00000 0.00000 -0.00000 -0.00000 2.49648 R11 2.53354 -0.00000 0.00000 -0.00000 -0.00000 2.53354 R12 2.74557 -0.00000 0.00000 -0.00000 -0.00000 2.74557 R13 2.45942 0.00000 0.00000 -0.00000 -0.00000 2.45942 R14 2.60205 -0.00000 0.00000 -0.00000 -0.00000 2.60205 R15 2.19169 -0.00000 0.00000 -0.00000 -0.00000 2.19169 R16 2.04129 0.00000 0.00000 0.00000 0.00000 2.04129 R17 2.04008 0.00000 0.00000 0.00000 0.00000 2.04008 R18 2.86815 -0.00000 0.00000 0.00000 0.00000 2.86815 R19 2.05300 -0.00000 0.00000 -0.00000 -0.00000 2.05300 R20 2.06547 0.00000 0.00000 0.00000 0.00000 2.06547 R21 2.96815 0.00000 0.00000 0.00000 0.00000 2.96816 R22 2.77704 0.00000 0.00000 -0.00000 -0.00000 2.77703 R23 2.79643 -0.00000 0.00000 -0.00000 -0.00000 2.79643 R24 2.77796 -0.00000 0.00000 -0.00000 -0.00000 2.77796 R25 2.99340 -0.00000 0.00000 -0.00000 -0.00000 2.99340 R26 2.54433 0.00000 0.00000 0.00000 0.00000 2.54433 R27 2.04475 0.00000 0.00000 0.00000 0.00000 2.04475 R28 2.73856 0.00000 0.00000 -0.00000 -0.00000 2.73856 R29 2.55135 0.00000 0.00000 0.00000 0.00000 2.55135 R30 2.05689 0.00000 0.00000 0.00000 0.00000 2.05689 R31 2.52421 0.00000 0.00000 0.00000 0.00000 2.52421 R32 2.79141 0.00000 0.00000 0.00000 0.00000 2.79142 R33 2.05062 0.00000 0.00000 0.00000 0.00000 2.05062 R34 2.58393 -0.00000 0.00000 -0.00000 -0.00000 2.58393 R35 2.04105 -0.00000 0.00000 0.00000 0.00000 2.04105 R36 2.78904 -0.00000 0.00000 -0.00000 -0.00000 2.78904 R37 2.64643 -0.00000 0.00000 -0.00000 -0.00000 2.64643 R38 2.64541 -0.00000 0.00000 -0.00000 -0.00000 2.64541 R39 2.61821 0.00000 0.00000 0.00000 0.00000 2.61821 R40 2.04914 -0.00000 0.00000 0.00000 0.00000 2.04914 R41 2.64493 0.00000 0.00000 0.00000 0.00000 2.64493 R42 2.04840 0.00000 0.00000 0.00000 0.00000 2.04840 R43 2.64376 0.00000 0.00000 0.00000 0.00000 2.64376 R44 2.71260 0.00000 0.00000 0.00000 0.00000 2.71260 R45 2.61927 0.00000 0.00000 0.00000 0.00000 2.61927 R46 2.04860 0.00000 0.00000 0.00000 0.00000 2.04860 R47 2.04722 -0.00000 0.00000 0.00000 0.00000 2.04722 A1 1.55382 -0.00000 0.00000 -0.00000 -0.00000 1.55382 A2 1.86579 -0.00000 0.00000 0.00000 0.00000 1.86579 A3 1.79398 -0.00000 0.00000 -0.00000 -0.00000 1.79398 A4 1.79334 0.00000 0.00000 0.00000 0.00000 1.79334 A5 1.90975 -0.00000 0.00000 -0.00000 -0.00000 1.90975 A6 2.09552 -0.00000 0.00000 -0.00000 -0.00000 2.09552 A7 2.27767 0.00000 0.00000 0.00000 0.00000 2.27767 A8 1.94989 -0.00000 0.00000 -0.00000 -0.00000 1.94989 A9 2.00092 -0.00000 0.00000 0.00000 0.00000 2.00092 A10 2.15845 0.00000 0.00000 -0.00000 -0.00000 2.15845 A11 2.12382 0.00000 0.00000 0.00000 0.00000 2.12382 A12 1.92676 0.00000 0.00000 0.00000 0.00000 1.92676 A13 2.21229 -0.00000 0.00000 -0.00000 -0.00000 2.21229 A14 2.14413 -0.00000 0.00000 -0.00000 -0.00000 2.14413 A15 1.92572 -0.00000 0.00000 -0.00000 -0.00000 1.92572 A16 1.88882 0.00000 0.00000 0.00000 0.00000 1.88882 A17 1.90501 0.00000 0.00000 -0.00000 -0.00000 1.90501 A18 1.96050 0.00000 0.00000 -0.00000 -0.00000 1.96050 A19 1.87661 0.00000 0.00000 0.00000 0.00000 1.87661 A20 1.90664 -0.00000 0.00000 0.00000 0.00000 1.90664 A21 1.97503 0.00000 0.00000 -0.00000 -0.00000 1.97503 A22 2.00789 0.00000 0.00000 0.00000 0.00000 2.00789 A23 2.00664 -0.00000 0.00000 0.00000 0.00000 2.00664 A24 2.11579 -0.00000 0.00000 -0.00000 -0.00000 2.11579 A25 2.11004 0.00000 0.00000 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2.19272 -0.00000 0.00000 -0.00000 -0.00000 2.19272 A45 2.02819 -0.00000 0.00000 -0.00000 -0.00000 2.02819 A46 2.13288 0.00000 0.00000 -0.00000 -0.00000 2.13287 A47 1.92906 -0.00000 0.00000 -0.00000 -0.00000 1.92906 A48 1.94456 0.00000 0.00000 0.00000 0.00000 1.94456 A49 1.99223 0.00000 0.00000 0.00000 0.00000 1.99223 A50 2.19576 -0.00000 0.00000 -0.00000 -0.00000 2.19576 A51 2.09509 0.00000 0.00000 0.00000 0.00000 2.09509 A52 1.93201 0.00000 0.00000 0.00000 0.00000 1.93201 A53 2.10273 -0.00000 0.00000 0.00000 0.00000 2.10273 A54 2.24839 -0.00000 0.00000 -0.00000 -0.00000 2.24839 A55 1.99678 0.00000 0.00000 0.00000 0.00000 1.99678 A56 2.07776 0.00000 0.00000 0.00000 0.00000 2.07776 A57 2.20861 -0.00000 0.00000 -0.00000 -0.00000 2.20861 A58 2.11876 -0.00000 0.00000 -0.00000 -0.00000 2.11876 A59 2.08765 0.00000 0.00000 -0.00000 -0.00000 2.08765 A60 2.07678 0.00000 0.00000 0.00000 0.00000 2.07678 A61 2.10771 0.00000 0.00000 -0.00000 -0.00000 2.10771 A62 2.10200 -0.00000 0.00000 -0.00000 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D41 2.44869 -0.00000 0.00000 0.00000 0.00000 2.44869 D42 -0.10131 -0.00000 0.00000 0.00000 0.00000 -0.10130 D43 0.07857 0.00000 0.00000 -0.00000 -0.00000 0.07857 D44 2.67211 0.00000 0.00000 -0.00000 -0.00000 2.67211 D45 -2.39380 -0.00000 0.00000 -0.00000 -0.00000 -2.39381 D46 0.19973 -0.00000 0.00000 -0.00000 -0.00000 0.19973 D47 -2.89634 0.00000 0.00000 0.00001 0.00001 -2.89633 D48 0.26215 0.00000 0.00000 0.00001 0.00001 0.26216 D49 -0.27480 0.00000 0.00000 0.00001 0.00001 -0.27479 D50 2.88369 0.00000 0.00000 0.00001 0.00001 2.88370 D51 2.28130 0.00000 0.00000 0.00001 0.00001 2.28131 D52 -0.84340 0.00000 0.00000 0.00001 0.00001 -0.84339 D53 0.05890 -0.00000 0.00000 -0.00002 -0.00002 0.05889 D54 3.08813 -0.00000 0.00000 -0.00001 -0.00001 3.08811 D55 -2.51432 -0.00000 0.00000 -0.00001 -0.00001 -2.51433 D56 0.51490 -0.00000 0.00000 -0.00001 -0.00001 0.51490 D57 1.21946 0.00000 0.00000 -0.00002 -0.00002 1.21944 D58 -2.03450 0.00000 0.00000 -0.00001 -0.00001 -2.03451 D59 -0.22433 0.00000 0.00000 -0.00000 -0.00000 -0.22433 D60 -2.56577 0.00000 0.00000 -0.00000 -0.00000 -2.56577 D61 2.28271 0.00000 0.00000 0.00000 0.00000 2.28271 D62 -0.05874 0.00000 0.00000 0.00000 0.00000 -0.05874 D63 3.13203 -0.00000 0.00000 -0.00000 -0.00000 3.13203 D64 -0.20393 0.00000 0.00000 -0.00000 -0.00000 -0.20394 D65 -0.02665 -0.00000 0.00000 -0.00000 -0.00000 -0.02665 D66 2.92057 0.00000 0.00000 -0.00000 -0.00000 2.92057 D67 -2.83768 0.00000 0.00000 -0.00000 -0.00000 -2.83769 D68 0.48450 -0.00000 0.00000 -0.00001 -0.00001 0.48449 D69 0.49456 -0.00000 0.00000 -0.00000 -0.00000 0.49456 D70 -2.46644 -0.00000 0.00000 -0.00000 -0.00000 -2.46645 D71 -0.25982 0.00000 0.00000 0.00000 0.00000 -0.25981 D72 2.68904 0.00000 0.00000 0.00000 0.00000 2.68904 D73 2.77081 0.00000 0.00000 0.00001 0.00001 2.77082 D74 -0.25483 0.00000 0.00000 0.00000 0.00000 -0.25482 D75 -0.06912 0.00000 0.00000 0.00003 0.00003 -0.06909 D76 3.05655 0.00000 0.00000 0.00003 0.00003 3.05657 D77 1.26326 0.00000 0.00000 0.00003 0.00003 1.26329 D78 -1.89426 0.00000 0.00000 0.00003 0.00003 -1.89424 D79 -2.68464 0.00000 0.00000 0.00003 0.00003 -2.68461 D80 0.44103 0.00000 0.00000 0.00002 0.00002 0.44105 D81 0.00825 -0.00000 0.00000 -0.00000 -0.00000 0.00825 D82 3.13969 -0.00000 0.00000 -0.00000 -0.00000 3.13969 D83 -3.12139 0.00000 0.00000 0.00000 0.00000 -3.12139 D84 0.01005 -0.00000 0.00000 0.00000 0.00000 0.01005 D85 -2.95310 0.00000 0.00000 0.00002 0.00002 -2.95309 D86 0.18896 0.00000 0.00000 0.00002 0.00002 0.18897 D87 0.19907 0.00000 0.00000 0.00002 0.00002 0.19908 D88 -2.94206 0.00000 0.00000 0.00002 0.00002 -2.94204 D89 -3.13228 0.00000 0.00000 0.00000 0.00000 -3.13228 D90 0.02182 0.00000 0.00000 0.00000 0.00000 0.02182 D91 0.00885 -0.00000 0.00000 0.00000 0.00000 0.00885 D92 -3.12023 0.00000 0.00000 0.00000 0.00000 -3.12023 D93 3.13425 -0.00000 0.00000 -0.00000 -0.00000 3.13425 D94 -0.00632 -0.00000 0.00000 -0.00000 -0.00000 -0.00632 D95 -0.00689 -0.00000 0.00000 -0.00000 -0.00000 -0.00689 D96 3.13573 0.00000 0.00000 -0.00000 -0.00000 3.13573 D97 -0.00478 0.00000 0.00000 0.00000 0.00000 -0.00478 D98 -3.14010 0.00000 0.00000 0.00000 0.00000 -3.14010 D99 3.12451 0.00000 0.00000 -0.00000 -0.00000 3.12450 D100 -0.01082 -0.00000 0.00000 -0.00000 -0.00000 -0.01082 D101 -0.00135 -0.00000 0.00000 -0.00000 -0.00000 -0.00135 D102 -3.13954 -0.00000 0.00000 -0.00000 -0.00000 -3.13954 D103 3.13399 -0.00000 0.00000 -0.00000 -0.00000 3.13399 D104 -0.00420 -0.00000 0.00000 -0.00000 -0.00000 -0.00420 D105 0.00328 -0.00000 0.00000 0.00000 0.00000 0.00328 D106 -3.14003 -0.00000 0.00000 0.00000 0.00000 -3.14003 D107 3.14146 0.00000 0.00000 0.00000 0.00000 3.14146 D108 -0.00185 -0.00000 0.00000 -0.00000 -0.00000 -0.00185 D109 0.00090 0.00000 0.00000 0.00000 0.00000 0.00090 D110 3.14146 -0.00000 0.00000 0.00000 0.00000 3.14146 D111 -3.13897 0.00000 0.00000 0.00000 0.00000 -3.13897 D112 0.00159 -0.00000 0.00000 0.00000 0.00000 0.00159 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000144 0.000006 NO RMS Displacement 0.000030 0.000004 NO Predicted change in Energy=-1.309905D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.698693 5.255587 7.297052 2 9 0 -1.098345 8.020918 3.889313 3 9 0 3.916421 9.708266 4.006347 4 8 0 3.114780 5.639107 4.848432 5 1 0 3.293403 5.419490 3.912385 6 7 0 5.245539 7.458533 0.932332 7 7 0 4.379132 6.034008 2.446588 8 7 0 4.970308 7.082074 3.068837 9 7 0 2.057564 7.509872 8.469821 10 7 0 -0.507790 9.397720 15.390436 11 6 0 4.568086 6.309417 1.168426 12 6 0 5.475822 7.918181 2.150779 13 6 0 4.955349 7.170338 4.518970 14 6 0 3.553397 6.928317 5.047690 15 6 0 2.441498 8.032683 4.942353 16 6 0 1.081365 7.560711 4.600137 17 6 0 0.136014 8.437714 4.212880 18 6 0 0.376408 9.857430 4.376430 19 6 0 1.664992 10.258649 4.339134 20 6 0 2.680485 9.398548 4.454205 21 6 0 3.101112 7.551011 6.299588 22 6 0 2.320495 6.882243 7.360422 23 6 0 1.044264 5.475791 8.866508 24 6 0 1.333897 6.725472 9.339878 25 6 0 0.939469 7.282813 10.648339 26 6 0 0.403422 6.470788 11.655548 27 6 0 0.027349 7.009766 12.875252 28 6 0 0.189708 8.380498 13.107014 29 6 0 0.730801 9.201259 12.111618 30 6 0 1.101333 8.651357 10.894463 31 6 0 -0.196036 8.943302 14.369931 32 1 0 4.204354 5.657452 0.387735 33 1 0 5.989668 8.831456 2.410292 34 1 0 0.851254 6.506433 4.679787 35 1 0 -0.454194 10.488496 4.687224 36 1 0 3.741263 8.326356 6.707731 37 1 0 0.481691 4.685446 9.341305 38 1 0 0.286228 5.404469 11.497253 39 1 0 -0.385491 6.374021 13.650088 40 1 0 0.857145 10.262476 12.293475 41 1 0 1.520907 9.280582 10.118794 42 1 0 5.341402 8.145016 4.803977 43 1 0 5.601837 6.391930 4.932233 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.204149 0.000000 3 F 5.964344 5.292326 0.000000 4 O 2.854493 4.933898 4.231995 0.000000 5 H 3.745122 5.104450 4.334810 0.977917 0.000000 6 N 7.612013 7.021742 4.034529 4.815213 4.104783 7 N 5.596221 6.002667 4.018348 2.742879 1.924837 8 N 5.649542 6.195414 2.981022 2.948236 2.507543 9 N 2.566316 5.585873 5.311392 4.210930 5.164032 10 N 9.355677 11.598283 12.217510 11.763674 12.728748 11 C 6.848652 6.514668 4.475561 4.012961 3.153743 12 C 6.916664 6.800935 3.013183 4.248061 3.756283 13 C 4.689331 6.145500 2.789844 2.416797 2.489073 14 C 3.361188 4.916738 2.990701 1.376282 1.906063 15 C 3.715997 3.693172 2.420554 2.488239 2.935193 16 C 3.601117 2.338417 3.605845 2.808734 3.154512 17 C 4.698938 1.342407 3.993549 4.136324 4.378251 18 C 5.608514 2.405193 3.562429 5.051307 5.330995 19 C 5.812147 3.584106 2.341495 4.868412 5.123602 20 C 5.119554 4.061591 1.350570 3.804921 4.062283 21 C 2.868917 4.864738 3.252296 2.400295 3.206103 22 C 1.742603 5.003364 4.667248 2.913138 3.869775 23 C 1.714631 5.986729 7.055798 4.523123 5.441060 24 C 2.542987 6.107589 6.634232 4.952255 5.916328 25 C 3.989636 7.098022 7.672100 6.408797 7.374691 26 C 4.706477 8.060559 9.018464 7.374278 8.331494 27 C 6.081682 9.112449 10.053072 8.708662 9.671044 28 C 6.767405 9.314204 9.923381 9.180166 10.146019 29 C 6.299619 8.505604 8.723568 8.433633 9.385954 30 C 4.982917 7.369407 7.515844 7.048554 7.999972 31 C 8.198467 10.559750 11.175927 10.608400 11.573837 32 H 7.360604 6.779796 5.439334 4.591876 3.648234 33 H 7.421572 7.285904 2.759446 4.939696 4.600831 34 H 3.022059 2.592190 4.483358 2.429865 2.781087 35 H 6.231329 2.672178 4.491618 6.023299 6.351353 36 H 3.734838 5.608795 3.039380 3.327279 4.057637 37 H 2.446451 6.583776 8.092456 5.294198 6.157736 38 H 4.433837 8.163553 9.370946 7.229287 8.159262 39 H 6.779070 9.924373 11.073634 9.500587 10.453146 40 H 7.123299 8.915070 8.851147 9.049924 9.981611 41 H 4.918783 6.874130 6.579012 6.601325 7.521256 42 H 5.275751 6.505563 2.260649 3.352521 3.523880 43 H 4.702997 6.973788 3.833533 2.599850 2.704551 6 7 8 9 10 6 N 0.000000 7 N 2.252311 0.000000 8 N 2.186807 1.354668 0.000000 9 N 8.184104 6.621721 6.151238 0.000000 10 N 15.681135 14.238671 13.681870 7.618393 0.000000 11 C 1.354677 1.321081 2.090537 7.813718 15.413231 12 C 1.322467 2.200077 1.340690 7.195937 14.604149 13 C 3.609881 2.432702 1.452894 4.911382 12.369151 14 C 4.481143 2.871821 2.438676 3.779776 11.382599 15 C 4.926719 3.738712 3.287644 3.586610 10.941849 16 C 5.550097 4.224200 4.206882 3.991241 11.060315 17 C 6.150450 5.186679 5.149466 4.761805 11.237163 18 C 6.428448 5.862136 5.524158 5.009307 11.058999 19 C 5.680428 5.366179 4.757037 4.977194 11.295727 20 C 4.769355 4.270370 3.539575 4.481105 11.391499 21 C 5.780533 4.333618 3.761855 2.408443 9.953794 22 C 7.085784 5.394743 5.047688 1.301467 8.877383 23 C 9.194189 7.255916 7.183798 2.306864 7.768657 24 C 9.301890 7.567630 7.257866 1.376944 6.866000 25 C 10.628919 8.981064 8.587015 2.459193 5.390256 26 C 11.807163 10.040019 9.744831 3.736942 4.831834 27 C 13.040868 11.342273 10.981979 4.876444 3.509251 28 C 13.214928 11.691961 11.193974 5.074488 2.595237 29 C 12.181806 10.805304 10.209616 4.228921 3.510463 30 C 10.855474 9.431917 8.869726 2.845391 4.833229 31 C 14.573412 13.098177 12.564634 6.476475 1.159791 32 H 2.150476 2.100291 3.131220 8.565062 16.164001 33 H 2.150119 3.228136 2.129111 7.343427 14.526588 34 H 5.853175 4.201938 4.460172 4.102003 11.176964 35 H 7.467720 6.944347 6.606672 5.430393 10.758782 36 H 6.030854 4.880479 4.037368 2.570302 9.725823 37 H 10.054605 8.034038 8.076841 3.349663 7.731531 38 H 11.850380 9.953025 9.787399 4.090929 5.633239 39 H 13.950842 12.179312 11.880606 5.838993 3.490920 40 H 12.497827 11.280315 10.589005 4.861909 3.493138 41 H 10.078880 8.807521 8.150688 2.478412 5.649738 42 H 3.933202 3.307506 2.068397 4.962400 12.159582 43 H 4.154973 2.793125 2.085035 5.130906 12.479436 11 12 13 14 15 11 C 0.000000 12 C 2.092157 0.000000 13 C 3.480992 2.537418 0.000000 14 C 4.057256 3.614919 1.517758 0.000000 15 C 4.662033 4.124696 2.691160 1.570681 0.000000 16 C 5.049713 5.043649 3.894449 2.590592 1.479808 17 C 5.782873 5.747672 4.992587 3.828014 2.451823 18 C 6.360020 5.892218 5.311071 4.373047 2.813283 19 C 5.837618 4.978867 4.516243 3.893486 2.433466 20 C 4.888979 3.912949 3.184984 2.686306 1.470031 21 C 5.479270 4.794443 2.598790 1.469543 1.584041 22 C 6.612157 6.178158 3.885783 2.621240 2.680525 23 C 8.507216 8.408626 6.088445 4.794679 4.887633 24 C 8.798052 8.382198 6.045989 4.836342 4.719514 25 C 10.197212 9.653534 7.328650 6.190764 5.947830 26 C 11.284954 10.870364 8.493536 7.334539 7.187507 27 C 12.576111 12.063391 9.702496 8.585475 8.354961 28 C 12.883690 12.173571 9.895975 8.853018 8.476628 29 C 11.951610 11.107648 8.922990 7.939294 7.462602 30 C 10.587675 9.804372 7.595641 6.570102 6.132407 31 C 14.279844 13.510312 11.257069 10.248053 9.831838 32 H 1.080203 3.136216 4.463174 4.873810 5.430831 33 H 3.150208 1.079563 2.876743 4.063646 4.431578 34 H 5.116964 5.456697 4.160557 2.759513 2.219742 35 H 7.420913 6.942994 6.348357 5.372671 3.805409 36 H 5.952780 4.892966 2.757002 2.178427 2.211831 37 H 9.280725 9.332501 7.031587 5.735937 5.864778 38 H 11.217750 10.982132 8.579943 7.388733 7.383727 39 H 13.428849 12.998982 10.608299 9.477517 9.304176 40 H 12.375964 11.388687 9.316626 8.419489 7.843542 41 H 9.910712 8.999264 6.899750 5.948131 5.403729 42 H 4.145440 2.666268 1.086398 2.176399 2.905376 43 H 3.904061 3.175186 1.093001 2.120648 3.560887 16 17 18 19 20 16 C 0.000000 17 C 1.346399 0.000000 18 C 2.412866 1.449183 0.000000 19 C 2.772654 2.381076 1.350117 0.000000 20 C 2.440518 2.730527 2.350615 1.335755 0.000000 21 C 2.639622 3.732613 4.054887 3.638286 2.644950 22 C 3.100797 4.135030 4.640627 4.577989 3.861022 23 C 4.748704 5.590542 6.309167 6.614994 6.126473 24 C 4.819393 5.536497 5.946575 6.131917 5.729611 25 C 6.056246 6.587448 6.803126 7.013419 6.773092 26 C 7.171218 7.702831 8.028426 8.334828 8.100379 27 C 8.360145 8.779951 8.970006 9.279139 9.146554 28 C 8.592675 8.894480 8.856595 9.087333 9.061540 29 C 7.696534 7.957816 7.771054 7.899512 7.904187 30 C 6.388149 6.754334 6.668199 6.772993 6.673001 31 C 9.949482 10.175045 10.051536 10.286421 10.334566 32 H 5.578511 6.238028 6.942814 6.575176 5.731855 33 H 5.522830 6.137559 6.035479 4.945719 3.930632 34 H 1.082034 2.111733 3.398041 3.854522 3.429476 35 H 3.307181 2.186105 1.088457 2.159849 3.326935 36 H 3.478969 4.385716 4.370515 3.695255 2.711684 37 H 5.577224 6.363941 7.170110 7.581722 7.136650 38 H 7.269927 7.892099 8.398994 8.758009 8.443321 39 H 9.244540 9.674280 9.935560 10.295081 10.154420 40 H 8.157038 8.315395 7.941963 7.995259 8.094758 41 H 5.797131 6.124391 5.883653 5.863603 5.783261 42 H 4.304751 5.247012 5.269376 4.266089 2.962121 43 H 4.680919 5.880300 6.294737 5.549958 4.219308 21 22 23 24 25 21 C 0.000000 22 C 1.477153 0.000000 23 C 3.889246 2.423874 0.000000 24 C 3.612191 2.217250 1.367359 0.000000 25 C 4.863771 3.588605 2.539929 1.475897 0.000000 26 C 6.093498 4.721500 3.029760 2.508580 1.400429 27 C 7.278758 5.973955 4.411035 3.779783 2.421912 28 C 7.450193 6.309385 5.210517 4.270783 2.795020 29 C 6.490099 5.520763 4.950568 3.765075 2.421810 30 C 5.130570 4.135887 3.768300 2.485931 1.399889 31 C 8.828369 7.727490 6.621907 5.706215 4.230465 32 H 6.304976 7.325804 9.050346 9.461557 10.889503 33 H 5.010980 6.462666 8.797740 8.609909 9.786124 34 H 2.962559 3.079887 4.316029 4.690135 6.019481 35 H 4.885564 5.277305 6.696193 6.245383 6.910397 36 H 1.085143 2.128392 4.478822 3.909788 4.946456 37 H 4.932024 3.482960 1.080076 2.210874 2.943504 38 H 6.288635 4.841015 2.738709 2.738052 2.162303 39 H 8.220192 6.865897 5.072836 4.653786 3.404691 40 H 6.950835 6.156491 5.889947 4.632647 3.404650 41 H 4.480491 3.741656 4.033838 2.677736 2.146991 42 H 2.758368 4.154021 6.488013 6.216880 7.367291 43 H 3.076809 4.111413 6.090098 6.144420 7.430022 26 27 28 29 30 26 C 0.000000 27 C 1.385499 0.000000 28 C 2.408199 1.399635 0.000000 29 C 2.787589 2.425000 1.399015 0.000000 30 C 2.412719 2.787793 2.408279 1.386057 0.000000 31 C 3.720289 2.454083 1.435446 2.454699 3.721193 32 H 11.919405 13.236851 13.612951 12.730812 11.357092 33 H 11.056837 12.181264 12.176320 11.041203 9.793335 34 H 6.990211 8.252140 8.658401 7.906245 6.579166 35 H 8.089191 8.909391 8.703512 7.627766 6.657669 36 H 6.250217 7.318804 7.318968 6.247426 4.960200 37 H 2.923917 4.254137 5.283865 5.303703 4.304034 38 H 1.084356 2.131403 3.384877 3.871783 3.401476 39 H 2.147077 1.083965 2.156788 3.406799 3.871741 40 H 3.871656 3.406926 2.156191 1.084074 2.147689 41 H 3.391951 3.871096 3.392890 2.145206 1.083341 42 H 8.609919 9.730028 9.774243 8.704879 7.438319 43 H 8.498982 9.723590 10.003629 9.119369 7.804341 31 32 33 34 35 31 C 0.000000 32 H 15.022052 0.000000 33 H 13.465081 4.165620 0.000000 34 H 10.046593 5.512328 6.079444 0.000000 35 H 9.808623 7.970362 7.032323 4.190593 0.000000 36 H 8.636681 6.876035 4.876314 3.972006 5.134117 37 H 6.623876 9.745226 9.775794 5.018198 7.497448 38 H 4.583469 11.782916 11.262608 6.929027 8.530653 39 H 2.674934 14.052408 13.153504 9.056123 9.862381 40 H 2.676020 13.196845 11.227997 8.489766 7.721771 41 H 4.597153 10.724807 8.921466 6.142241 5.904407 42 H 11.081875 5.194617 2.573165 4.781402 6.252557 43 H 11.366397 4.810913 3.530140 4.758663 7.315558 36 37 38 39 40 36 H 0.000000 37 H 5.551283 0.000000 38 H 6.588946 2.281077 0.000000 39 H 8.308913 4.708387 2.454778 0.000000 40 H 6.577783 6.321356 4.955820 4.301701 0.000000 41 H 4.180416 4.774907 4.295211 4.955047 2.476678 42 H 2.493513 7.494848 8.824133 10.685851 8.982471 43 H 3.218095 6.969067 8.504720 10.575888 9.575026 41 42 43 41 H 0.000000 42 H 6.643266 0.000000 43 H 7.204077 1.776959 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3249931 0.0642614 0.0618947 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.0094350453 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2862.9753139468 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ 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-94797.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= 36561243. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 2503. Iteration 1 A*A^-1 deviation from orthogonality is 2.05D-15 for 2474 1752. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1314. Iteration 1 A^-1*A deviation from orthogonality is 2.59D-15 for 3404 2648. Error on total polarization charges = 0.00838 SCF Done: E(RwB97XD) = -1754.31092692 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 0.000001522 -0.000000175 0.000000049 2 9 -0.000000233 -0.000002444 -0.000000215 3 9 -0.000001267 0.000001099 -0.000000087 4 8 0.000001406 0.000000481 0.000000192 5 1 0.000001646 0.000000640 0.000000150 6 7 0.000000430 0.000001663 0.000000398 7 7 0.000001050 0.000001146 0.000000117 8 7 0.000000617 0.000001795 0.000000218 9 7 0.000000198 -0.000000046 -0.000000003 10 7 -0.000001589 -0.000001358 -0.000000049 11 6 0.000001272 0.000001455 0.000000009 12 6 -0.000000085 0.000002300 -0.000000206 13 6 0.000000382 0.000001772 0.000000282 14 6 0.000000634 0.000001221 0.000000169 15 6 -0.000000413 -0.000000283 0.000000019 16 6 0.000000131 -0.000000821 -0.000000106 17 6 -0.000000273 -0.000001601 -0.000000120 18 6 -0.000001570 -0.000001251 -0.000000172 19 6 -0.000001924 -0.000000571 -0.000000155 20 6 -0.000001064 0.000000185 0.000000019 21 6 -0.000000060 0.000000674 0.000000028 22 6 0.000000545 0.000000189 -0.000000011 23 6 0.000001243 -0.000000794 0.000000111 24 6 0.000000533 -0.000000422 -0.000000016 25 6 0.000000022 -0.000000715 -0.000000060 26 6 0.000000430 -0.000001028 0.000000108 27 6 0.000000087 -0.000001062 -0.000000057 28 6 -0.000000819 -0.000000899 0.000000066 29 6 -0.000001294 -0.000000835 -0.000000005 30 6 -0.000000864 -0.000000315 -0.000000005 31 6 -0.000001161 -0.000001478 -0.000000718 32 1 0.000001655 0.000001049 0.000000266 33 1 -0.000000665 0.000002359 0.000000109 34 1 0.000000883 -0.000000975 -0.000000025 35 1 -0.000001884 -0.000001993 -0.000000258 36 1 -0.000000552 0.000001066 -0.000000011 37 1 0.000001909 -0.000001034 0.000000097 38 1 0.000001244 -0.000001031 -0.000000004 39 1 0.000000521 -0.000001398 -0.000000121 40 1 -0.000001990 -0.000000678 -0.000000200 41 1 -0.000001259 -0.000000301 -0.000000082 42 1 -0.000000270 0.000002093 0.000000099 43 1 0.000000874 0.000002324 0.000000178 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002444 RMS 0.000000963 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000541 RMS 0.000000147 Search for a local minimum. Step number 102 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 102 DE= -5.91D-12 DEPred=-1.31D-11 R= 4.51D-01 Trust test= 4.51D-01 RLast= 9.20D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 -1 -1 0 0 0 -1 -1 0 -1 ITU= -1 0 0 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 -1 0 0 0 -1 0 ITU= -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 ITU= -1 0 -1 0 0 -1 0 -1 -1 -1 -1 0 -1 -1 0 -1 -1 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 -1 Eigenvalues --- 0.00099 0.00194 0.00390 0.00953 0.01150 Eigenvalues --- 0.01250 0.01549 0.01596 0.01667 0.01815 Eigenvalues --- 0.01863 0.01977 0.01997 0.02042 0.02103 Eigenvalues --- 0.02121 0.02150 0.02161 0.02165 0.02198 Eigenvalues --- 0.02213 0.02226 0.02251 0.02268 0.02390 Eigenvalues --- 0.02470 0.02529 0.02543 0.02605 0.02747 Eigenvalues --- 0.03247 0.03506 0.05051 0.05302 0.05698 Eigenvalues --- 0.05998 0.06240 0.06639 0.07268 0.07443 Eigenvalues --- 0.08031 0.08238 0.09236 0.10317 0.12229 Eigenvalues --- 0.13050 0.15237 0.15858 0.15918 0.15966 Eigenvalues --- 0.15990 0.16001 0.16009 0.16045 0.16133 Eigenvalues --- 0.16660 0.17919 0.19296 0.20508 0.20836 Eigenvalues --- 0.22033 0.22763 0.22885 0.23033 0.23865 Eigenvalues --- 0.24036 0.24328 0.24650 0.24815 0.24998 Eigenvalues --- 0.25098 0.25453 0.25561 0.26023 0.28129 Eigenvalues --- 0.29496 0.30221 0.30666 0.31170 0.32511 Eigenvalues --- 0.33263 0.34082 0.34398 0.34881 0.35001 Eigenvalues --- 0.35127 0.35195 0.35285 0.35385 0.35417 Eigenvalues --- 0.35442 0.35456 0.35630 0.35681 0.35788 Eigenvalues --- 0.36004 0.36223 0.36893 0.40693 0.41880 Eigenvalues --- 0.42329 0.42559 0.44731 0.45825 0.46649 Eigenvalues --- 0.46692 0.47970 0.48530 0.49307 0.50465 Eigenvalues --- 0.51112 0.51446 0.52207 0.52545 0.53665 Eigenvalues --- 0.55067 0.56169 0.56853 0.58244 0.61370 Eigenvalues --- 0.64706 0.68182 1.28509 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 102 101 100 99 98 97 96 95 94 93 RFO step: Lambda=-5.28487611D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.17361 0.82639 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002641 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29304 -0.00000 -0.00000 -0.00000 -0.00000 3.29304 R2 3.24018 0.00000 0.00000 -0.00000 0.00000 3.24018 R3 2.53678 0.00000 -0.00000 0.00000 -0.00000 2.53678 R4 2.55221 0.00000 -0.00000 0.00000 -0.00000 2.55221 R5 1.84800 0.00000 -0.00000 0.00000 -0.00000 1.84800 R6 2.60080 0.00000 0.00000 -0.00000 0.00000 2.60080 R7 2.55997 -0.00000 -0.00000 -0.00000 -0.00000 2.55997 R8 2.49910 -0.00000 -0.00000 -0.00000 -0.00000 2.49910 R9 2.55995 0.00000 -0.00000 0.00000 0.00000 2.55995 R10 2.49648 0.00000 0.00000 0.00000 0.00000 2.49648 R11 2.53354 0.00000 0.00000 0.00000 0.00000 2.53354 R12 2.74557 0.00000 0.00000 -0.00000 0.00000 2.74557 R13 2.45942 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0.00000 -0.00000 0.02182 D91 0.00885 0.00000 -0.00000 0.00000 -0.00000 0.00885 D92 -3.12023 -0.00000 -0.00000 0.00000 -0.00000 -3.12023 D93 3.13425 0.00000 0.00000 -0.00000 0.00000 3.13425 D94 -0.00632 0.00000 0.00000 -0.00000 0.00000 -0.00632 D95 -0.00689 0.00000 0.00000 -0.00000 0.00000 -0.00689 D96 3.13573 -0.00000 0.00000 -0.00000 0.00000 3.13573 D97 -0.00478 -0.00000 -0.00000 0.00000 0.00000 -0.00478 D98 -3.14010 -0.00000 -0.00000 0.00000 -0.00000 -3.14010 D99 3.12450 -0.00000 0.00000 -0.00000 0.00000 3.12451 D100 -0.01082 0.00000 0.00000 -0.00000 0.00000 -0.01082 D101 -0.00135 0.00000 0.00000 -0.00000 0.00000 -0.00135 D102 -3.13954 0.00000 0.00000 -0.00000 0.00000 -3.13954 D103 3.13399 0.00000 0.00000 -0.00000 0.00000 3.13399 D104 -0.00420 0.00000 0.00000 -0.00000 0.00000 -0.00420 D105 0.00328 0.00000 -0.00000 0.00000 -0.00000 0.00328 D106 -3.14003 0.00000 -0.00000 0.00000 -0.00000 -3.14003 D107 3.14146 -0.00000 -0.00000 0.00000 -0.00000 3.14146 D108 -0.00185 0.00000 0.00000 -0.00000 0.00000 -0.00185 D109 0.00090 -0.00000 -0.00000 0.00000 -0.00000 0.00090 D110 3.14146 0.00000 -0.00000 -0.00000 -0.00000 3.14146 D111 -3.13897 -0.00000 -0.00000 0.00000 -0.00000 -3.13897 D112 0.00159 0.00000 -0.00000 0.00000 -0.00000 0.00159 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000127 0.000006 NO RMS Displacement 0.000026 0.000004 NO Predicted change in Energy=-8.136872D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.698657 5.255603 7.297039 2 9 0 -1.098347 8.020891 3.889270 3 9 0 3.916406 9.708271 4.006342 4 8 0 3.114784 5.639111 4.848438 5 1 0 3.293415 5.419490 3.912394 6 7 0 5.245558 7.458531 0.932344 7 7 0 4.379151 6.034007 2.446602 8 7 0 4.970317 7.082080 3.068849 9 7 0 2.057555 7.509878 8.469822 10 7 0 -0.507742 9.397706 15.390462 11 6 0 4.568112 6.309411 1.168439 12 6 0 5.475830 7.918186 2.150790 13 6 0 4.955347 7.170351 4.518982 14 6 0 3.553392 6.928325 5.047693 15 6 0 2.441486 8.032682 4.942341 16 6 0 1.081360 7.560700 4.600114 17 6 0 0.136006 8.437696 4.212848 18 6 0 0.376390 9.857414 4.376398 19 6 0 1.664971 10.258641 4.339112 20 6 0 2.680469 9.398547 4.454191 21 6 0 3.101093 7.551022 6.299584 22 6 0 2.320476 6.882253 7.360418 23 6 0 1.044236 5.475804 8.866499 24 6 0 1.333884 6.725479 9.339877 25 6 0 0.939467 7.282816 10.648343 26 6 0 0.403402 6.470792 11.655543 27 6 0 0.027341 7.009766 12.875253 28 6 0 0.189731 8.380492 13.107029 29 6 0 0.730844 9.201251 12.111642 30 6 0 1.101363 8.651354 10.894481 31 6 0 -0.196000 8.943291 14.369952 32 1 0 4.204388 5.657440 0.387749 33 1 0 5.989669 8.831465 2.410302 34 1 0 0.851256 6.506421 4.679763 35 1 0 -0.454220 10.488475 4.687185 36 1 0 3.741235 8.326374 6.707728 37 1 0 0.481658 4.685462 9.341293 38 1 0 0.286182 5.404478 11.497237 39 1 0 -0.385514 6.374022 13.650082 40 1 0 0.857212 10.262463 12.293511 41 1 0 1.520951 9.280577 10.118819 42 1 0 5.341393 8.145032 4.803987 43 1 0 5.601836 6.391948 4.932253 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.204128 0.000000 3 F 5.964340 5.292325 0.000000 4 O 2.854495 4.933898 4.231996 0.000000 5 H 3.745122 5.104449 4.334812 0.977917 0.000000 6 N 7.612013 7.021736 4.034531 4.815213 4.104783 7 N 5.596222 6.002664 4.018351 2.742879 1.924838 8 N 5.649546 6.195412 2.981024 2.948237 2.507543 9 N 2.566316 5.585903 5.311395 4.210929 5.164032 10 N 9.355677 11.598356 12.217517 11.763672 12.728749 11 C 6.848651 6.514663 4.475563 4.012961 3.153744 12 C 6.916666 6.800931 3.013185 4.248062 3.756284 13 C 4.689338 6.145500 2.789846 2.416797 2.489073 14 C 3.361190 4.916739 2.990701 1.376282 1.906063 15 C 3.715988 3.693172 2.420554 2.488238 2.935191 16 C 3.601102 2.338417 3.605844 2.808734 3.154510 17 C 4.698918 1.342407 3.993549 4.136324 4.378250 18 C 5.608493 2.405194 3.562429 5.051307 5.330995 19 C 5.812130 3.584105 2.341495 4.868411 5.123603 20 C 5.119544 4.061591 1.350569 3.804921 4.062284 21 C 2.868917 4.864739 3.252295 2.400295 3.206103 22 C 1.742603 5.003371 4.667248 2.913137 3.869775 23 C 1.714631 5.986730 7.055797 4.523124 5.441060 24 C 2.542986 6.107614 6.634234 4.952254 5.916328 25 C 3.989636 7.098064 7.672104 6.408796 7.374691 26 C 4.706477 8.060587 9.018467 7.374277 8.331493 27 C 6.081682 9.112489 10.053077 8.708660 9.671043 28 C 6.767405 9.314266 9.923387 9.180165 10.146019 29 C 6.299619 8.505681 8.723576 8.433632 9.385956 30 C 4.982918 7.369477 7.515850 7.048553 7.999974 31 C 8.198467 10.559818 11.175934 10.608399 11.573838 32 H 7.360601 6.779790 5.439337 4.591876 3.648234 33 H 7.421575 7.285901 2.759448 4.939696 4.600831 34 H 3.022048 2.592190 4.483357 2.429864 2.781082 35 H 6.231305 2.672178 4.491618 6.023298 6.351352 36 H 3.734842 5.608795 3.039377 3.327278 4.057636 37 H 2.446451 6.583773 8.092454 5.294199 6.157737 38 H 4.433837 8.163560 9.370949 7.229285 8.159260 39 H 6.779070 9.924403 11.073638 9.500585 10.453144 40 H 7.123300 8.915163 8.851156 9.049924 9.981613 41 H 4.918784 6.874214 6.579020 6.601325 7.521259 42 H 5.275759 6.505564 2.260651 3.352521 3.523880 43 H 4.703009 6.973788 3.833534 2.599849 2.704551 6 7 8 9 10 6 N 0.000000 7 N 2.252311 0.000000 8 N 2.186807 1.354668 0.000000 9 N 8.184105 6.621720 6.151236 0.000000 10 N 15.681136 14.238669 13.681864 7.618392 0.000000 11 C 1.354677 1.321081 2.090537 7.813719 15.413234 12 C 1.322467 2.200077 1.340690 7.195935 14.604144 13 C 3.609881 2.432702 1.452894 4.911376 12.369136 14 C 4.481142 2.871821 2.438676 3.779775 11.382597 15 C 4.926717 3.738711 3.287643 3.586621 10.941868 16 C 5.550092 4.224196 4.206880 3.991263 11.060355 17 C 6.150447 5.186678 5.149465 4.761830 11.237218 18 C 6.428448 5.862137 5.524159 5.009327 11.059051 19 C 5.680430 5.366181 4.757039 4.977207 11.295761 20 C 4.769356 4.270371 3.539576 4.481114 11.391519 21 C 5.780532 4.333617 3.761855 2.408442 9.953792 22 C 7.085784 5.394743 5.047688 1.301468 8.877383 23 C 9.194190 7.255917 7.183800 2.306865 7.768658 24 C 9.301890 7.567630 7.257865 1.376944 6.866000 25 C 10.628919 8.981064 8.587012 2.459193 5.390256 26 C 11.807163 10.040018 9.744830 3.736943 4.831834 27 C 13.040869 11.342272 10.981977 4.876444 3.509251 28 C 13.214929 11.691961 11.193969 5.074488 2.595237 29 C 12.181807 10.805304 10.209610 4.228920 3.510462 30 C 10.855476 9.431917 8.869721 2.845390 4.833229 31 C 14.573413 13.098176 12.564628 6.476474 1.159791 32 H 2.150476 2.100290 3.131220 8.565064 16.164008 33 H 2.150119 3.228136 2.129111 7.343426 14.526580 34 H 5.853166 4.201931 4.460167 4.102028 11.177007 35 H 7.467721 6.944348 6.606673 5.430414 10.758846 36 H 6.030854 4.880479 4.037369 2.570296 9.725812 37 H 10.054605 8.034040 8.076843 3.349663 7.731533 38 H 11.850380 9.953025 9.787400 4.090931 5.633239 39 H 13.950842 12.179311 11.880605 5.838994 3.490920 40 H 12.497829 11.280315 10.588997 4.861908 3.493138 41 H 10.078882 8.807522 8.150681 2.478409 5.649737 42 H 3.933203 3.307506 2.068397 4.962394 12.159565 43 H 4.154973 2.793124 2.085035 5.130895 12.479409 11 12 13 14 15 11 C 0.000000 12 C 2.092157 0.000000 13 C 3.480992 2.537418 0.000000 14 C 4.057255 3.614919 1.517758 0.000000 15 C 4.662031 4.124695 2.691160 1.570680 0.000000 16 C 5.049708 5.043645 3.894449 2.590593 1.479808 17 C 5.782870 5.747669 4.992588 3.828015 2.451823 18 C 6.360020 5.892218 5.311072 4.373047 2.813283 19 C 5.837620 4.978868 4.516244 3.893485 2.433466 20 C 4.888980 3.912949 3.184985 2.686306 1.470031 21 C 5.479269 4.794443 2.598791 1.469544 1.584042 22 C 6.612157 6.178158 3.885782 2.621240 2.680528 23 C 8.507216 8.408627 6.088447 4.794681 4.887633 24 C 8.798053 8.382198 6.045985 4.836342 4.719522 25 C 10.197213 9.653533 7.328643 6.190763 5.947842 26 C 11.284955 10.870364 8.493533 7.334539 7.187515 27 C 12.576112 12.063390 9.702490 8.585475 8.354972 28 C 12.883692 12.173568 9.895964 8.853017 8.476645 29 C 11.951613 11.107643 8.922975 7.939292 7.462623 30 C 10.587679 9.804368 7.595628 6.570100 6.132427 31 C 14.279847 13.510308 11.257056 10.248051 9.831856 32 H 1.080203 3.136216 4.463174 4.873810 5.430829 33 H 3.150208 1.079563 2.876743 4.063646 4.431577 34 H 5.116955 5.456691 4.160555 2.759514 2.219742 35 H 7.420914 6.942995 6.348358 5.372670 3.805409 36 H 5.952780 4.892967 2.757003 2.178427 2.211831 37 H 9.280725 9.332502 7.031590 5.735939 5.864776 38 H 11.217749 10.982133 8.579945 7.388734 7.383730 39 H 13.428849 12.998981 10.608296 9.477517 9.304184 40 H 12.375969 11.388681 9.316607 8.419486 7.843567 41 H 9.910717 8.999259 6.899733 5.948128 5.403754 42 H 4.145440 2.666268 1.086398 2.176399 2.905378 43 H 3.904061 3.175187 1.093001 2.120648 3.560887 16 17 18 19 20 16 C 0.000000 17 C 1.346399 0.000000 18 C 2.412866 1.449183 0.000000 19 C 2.772654 2.381075 1.350117 0.000000 20 C 2.440518 2.730526 2.350615 1.335754 0.000000 21 C 2.639624 3.732613 4.054885 3.638283 2.644948 22 C 3.100803 4.135034 4.640628 4.577988 3.861022 23 C 4.748706 5.590541 6.309162 6.614989 6.126470 24 C 4.819410 5.536517 5.946589 6.131924 5.729617 25 C 6.056272 6.587480 6.803154 7.013436 6.773103 26 C 7.171235 7.702851 8.028442 8.334838 8.100386 27 C 8.360169 8.779980 8.970032 9.279156 9.146565 28 C 8.592710 8.894527 8.856639 9.087362 9.061557 29 C 7.696579 7.957876 7.771112 7.899550 7.904209 30 C 6.388191 6.754390 6.668251 6.773027 6.673021 31 C 9.949520 10.175098 10.051585 10.286453 10.334585 32 H 5.578506 6.238024 6.942815 6.575178 5.731856 33 H 5.522828 6.137557 6.035480 4.945721 3.930633 34 H 1.082034 2.111733 3.398041 3.854521 3.429475 35 H 3.307181 2.186105 1.088457 2.159849 3.326936 36 H 3.478970 4.385715 4.370511 3.695250 2.711680 37 H 5.577223 6.363936 7.170101 7.581713 7.136646 38 H 7.269932 7.892103 8.398995 8.758009 8.443323 39 H 9.244558 9.674302 9.935579 10.295092 10.154428 40 H 8.157090 8.315469 7.942035 7.995308 8.094785 41 H 5.797182 6.124460 5.883719 5.863648 5.783287 42 H 4.304752 5.247013 5.269377 4.266090 2.962123 43 H 4.680919 5.880300 6.294737 5.549958 4.219309 21 22 23 24 25 21 C 0.000000 22 C 1.477153 0.000000 23 C 3.889246 2.423874 0.000000 24 C 3.612191 2.217251 1.367359 0.000000 25 C 4.863770 3.588606 2.539929 1.475897 0.000000 26 C 6.093499 4.721501 3.029759 2.508580 1.400429 27 C 7.278759 5.973955 4.411035 3.779783 2.421913 28 C 7.450192 6.309385 5.210517 4.270783 2.795020 29 C 6.490097 5.520763 4.950569 3.765075 2.421810 30 C 5.130568 4.135887 3.768301 2.485931 1.399889 31 C 8.828367 7.727490 6.621907 5.706215 4.230465 32 H 6.304975 7.325804 9.050345 9.461559 10.889506 33 H 5.010981 6.462666 8.797741 8.609908 9.786122 34 H 2.962563 3.079898 4.316037 4.690158 6.019512 35 H 4.885561 5.277305 6.696185 6.245397 6.910428 36 H 1.085143 2.128391 4.478822 3.909784 4.946450 37 H 4.932024 3.482960 1.080076 2.210874 2.943505 38 H 6.288638 4.841017 2.738707 2.738052 2.162304 39 H 8.220193 6.865898 5.072835 4.653786 3.404691 40 H 6.950832 6.156490 5.889949 4.632648 3.404650 41 H 4.480487 3.741655 4.033840 2.677736 2.146991 42 H 2.758370 4.154021 6.488015 6.216877 7.367284 43 H 3.076810 4.111411 6.090101 6.144412 7.430008 26 27 28 29 30 26 C 0.000000 27 C 1.385499 0.000000 28 C 2.408199 1.399635 0.000000 29 C 2.787589 2.425000 1.399015 0.000000 30 C 2.412719 2.787793 2.408279 1.386057 0.000000 31 C 3.720289 2.454083 1.435446 2.454699 3.721193 32 H 11.919405 13.236853 13.612956 12.730820 11.357099 33 H 11.056837 12.181263 12.176315 11.041195 9.793328 34 H 6.990233 8.252167 8.658440 7.906292 6.579211 35 H 8.089209 8.909420 8.703565 7.627836 6.657730 36 H 6.250215 7.318800 7.318959 6.247412 4.960186 37 H 2.923916 4.254136 5.283866 5.303705 4.304036 38 H 1.084356 2.131403 3.384877 3.871783 3.401476 39 H 2.147077 1.083965 2.156788 3.406799 3.871741 40 H 3.871656 3.406926 2.156191 1.084074 2.147689 41 H 3.391951 3.871096 3.392890 2.145205 1.083341 42 H 8.609916 9.730022 9.774230 8.704860 7.438302 43 H 8.498974 9.723577 10.003607 9.119341 7.804315 31 32 33 34 35 31 C 0.000000 32 H 15.022058 0.000000 33 H 13.465075 4.165620 0.000000 34 H 10.046634 5.512318 6.079439 0.000000 35 H 9.808682 7.970363 7.032324 4.190594 0.000000 36 H 8.636671 6.876035 4.876315 3.972009 5.134113 37 H 6.623877 9.745225 9.775795 5.018203 7.497436 38 H 4.583469 11.782914 11.262611 6.929036 8.530652 39 H 2.674934 14.052408 13.153503 9.056145 9.862401 40 H 2.676019 13.196855 11.227987 8.489820 7.721860 41 H 4.597153 10.724816 8.921456 6.142294 5.904486 42 H 11.081860 5.194617 2.573165 4.781402 6.252559 43 H 11.366372 4.810912 3.530141 4.758662 7.315558 36 37 38 39 40 36 H 0.000000 37 H 5.551284 0.000000 38 H 6.588950 2.281072 0.000000 39 H 8.308912 4.708385 2.454778 0.000000 40 H 6.577765 6.321359 4.955820 4.301701 0.000000 41 H 4.180396 4.774910 4.295211 4.955047 2.476678 42 H 2.493516 7.494851 8.824137 10.685848 8.982447 43 H 3.218097 6.969071 8.504722 10.575879 9.574991 41 42 43 41 H 0.000000 42 H 6.643243 0.000000 43 H 7.204045 1.776959 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3249922 0.0642613 0.0618947 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.0088141878 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2862.9746931037 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ 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-94797.chk" B after Tr= -0.000008 -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= 36561243. Iteration 1 A*A^-1 deviation from unit magnitude is 3.00D-15 for 231. Iteration 1 A*A^-1 deviation from orthogonality is 3.11D-15 for 1807 1314. Iteration 1 A^-1*A deviation from unit magnitude is 3.00D-15 for 231. Iteration 1 A^-1*A deviation from orthogonality is 2.26D-15 for 2500 1753. Error on total polarization charges = 0.00838 SCF Done: E(RwB97XD) = -1754.31092692 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 0.000001613 -0.000000309 0.000000132 2 9 -0.000000128 -0.000002428 -0.000000146 3 9 -0.000001475 0.000001030 0.000000005 4 8 0.000001445 0.000000496 0.000000131 5 1 0.000001626 0.000000640 0.000000190 6 7 0.000000344 0.000001839 0.000000096 7 7 0.000001316 0.000001349 0.000000199 8 7 0.000000497 0.000001697 0.000000088 9 7 -0.000000027 0.000000027 0.000000018 10 7 -0.000001635 -0.000001387 -0.000000178 11 6 0.000001131 0.000001349 0.000000200 12 6 -0.000000044 0.000002057 0.000000191 13 6 0.000000436 0.000001826 0.000000098 14 6 0.000000540 0.000000874 0.000000114 15 6 -0.000000193 0.000000167 -0.000000025 16 6 0.000000094 -0.000000881 -0.000000066 17 6 -0.000000566 -0.000001602 -0.000000162 18 6 -0.000001466 -0.000001369 -0.000000209 19 6 -0.000001628 -0.000000562 -0.000000136 20 6 -0.000001114 0.000000321 -0.000000156 21 6 0.000000068 0.000000643 0.000000090 22 6 0.000000466 0.000000117 0.000000016 23 6 0.000001393 -0.000000663 0.000000075 24 6 0.000000490 -0.000000482 0.000000009 25 6 0.000000061 -0.000000644 -0.000000048 26 6 0.000000573 -0.000000969 -0.000000003 27 6 0.000000150 -0.000001129 -0.000000036 28 6 -0.000000827 -0.000001040 -0.000000095 29 6 -0.000001360 -0.000000731 -0.000000123 30 6 -0.000000913 -0.000000524 -0.000000094 31 6 -0.000001223 -0.000001295 -0.000000284 32 1 0.000001622 0.000001067 0.000000185 33 1 -0.000000666 0.000002426 0.000000088 34 1 0.000000848 -0.000001076 0.000000007 35 1 -0.000001961 -0.000001930 -0.000000257 36 1 -0.000000505 0.000001088 0.000000024 37 1 0.000001930 -0.000001034 0.000000081 38 1 0.000001337 -0.000001065 0.000000041 39 1 0.000000574 -0.000001409 -0.000000054 40 1 -0.000002101 -0.000000623 -0.000000208 41 1 -0.000001323 -0.000000272 -0.000000118 42 1 -0.000000296 0.000002106 0.000000110 43 1 0.000000898 0.000002305 0.000000210 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002428 RMS 0.000000964 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 0.000000020 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 21 103 DE= -9.09D-12 DEPred=-8.14D-11 R= 1.12D-01 Trust test= 1.12D-01 RLast= 6.87D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 -1 -1 0 0 0 -1 -1 0 ITU= -1 -1 0 0 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 -1 0 0 0 -1 ITU= 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 ITU= 0 -1 0 -1 0 0 -1 0 -1 -1 -1 -1 0 -1 -1 0 -1 -1 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 Eigenvalues --- 0.00195 0.00265 0.00330 0.00957 0.01146 Eigenvalues --- 0.01245 0.01535 0.01577 0.01662 0.01817 Eigenvalues --- 0.01863 0.01955 0.01980 0.02045 0.02101 Eigenvalues --- 0.02106 0.02142 0.02156 0.02164 0.02197 Eigenvalues --- 0.02212 0.02226 0.02248 0.02262 0.02389 Eigenvalues --- 0.02463 0.02523 0.02549 0.02597 0.02759 Eigenvalues --- 0.03154 0.03512 0.05020 0.05383 0.05632 Eigenvalues --- 0.05757 0.06174 0.06559 0.06794 0.07333 Eigenvalues --- 0.07895 0.08244 0.09220 0.10256 0.12176 Eigenvalues --- 0.13068 0.14843 0.15831 0.15901 0.15966 Eigenvalues --- 0.15987 0.16001 0.16009 0.16027 0.16129 Eigenvalues --- 0.16613 0.17665 0.19301 0.20511 0.20826 Eigenvalues --- 0.22020 0.22704 0.22834 0.22976 0.23825 Eigenvalues --- 0.24046 0.24260 0.24586 0.24733 0.25011 Eigenvalues --- 0.25107 0.25489 0.25631 0.26023 0.28149 Eigenvalues --- 0.29129 0.29993 0.30373 0.30906 0.32329 Eigenvalues --- 0.33251 0.33973 0.34384 0.34779 0.35004 Eigenvalues --- 0.35143 0.35189 0.35283 0.35383 0.35414 Eigenvalues --- 0.35443 0.35463 0.35617 0.35654 0.35789 Eigenvalues --- 0.36003 0.36211 0.36691 0.40453 0.41943 Eigenvalues --- 0.42408 0.42566 0.43222 0.45829 0.46614 Eigenvalues --- 0.46652 0.47783 0.48115 0.49038 0.50435 Eigenvalues --- 0.51057 0.51267 0.51870 0.52509 0.53311 Eigenvalues --- 0.54960 0.56196 0.56854 0.58167 0.61332 Eigenvalues --- 0.64621 0.68233 1.28525 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 103 102 101 100 99 98 97 96 95 94 RFO step: Lambda=-3.23654953D-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: 0.97130 0.02870 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000177 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29304 0.00000 0.00000 0.00000 0.00000 3.29304 R2 3.24018 -0.00000 -0.00000 -0.00000 -0.00000 3.24018 R3 2.53678 -0.00000 0.00000 -0.00000 -0.00000 2.53678 R4 2.55221 -0.00000 0.00000 -0.00000 -0.00000 2.55221 R5 1.84800 -0.00000 0.00000 -0.00000 -0.00000 1.84800 R6 2.60080 0.00000 -0.00000 0.00000 0.00000 2.60080 R7 2.55997 0.00000 0.00000 0.00000 0.00000 2.55997 R8 2.49910 0.00000 0.00000 0.00000 0.00000 2.49910 R9 2.55995 -0.00000 -0.00000 -0.00000 -0.00000 2.55995 R10 2.49648 -0.00000 -0.00000 -0.00000 -0.00000 2.49648 R11 2.53354 -0.00000 -0.00000 -0.00000 -0.00000 2.53354 R12 2.74557 -0.00000 -0.00000 -0.00000 -0.00000 2.74557 R13 2.45942 0.00000 -0.00000 0.00000 0.00000 2.45942 R14 2.60205 0.00000 -0.00000 0.00000 0.00000 2.60205 R15 2.19169 0.00000 -0.00000 0.00000 0.00000 2.19169 R16 2.04129 0.00000 0.00000 0.00000 0.00000 2.04129 R17 2.04008 0.00000 0.00000 0.00000 0.00000 2.04008 R18 2.86815 0.00000 -0.00000 0.00000 0.00000 2.86815 R19 2.05300 0.00000 0.00000 0.00000 0.00000 2.05300 R20 2.06547 -0.00000 0.00000 -0.00000 -0.00000 2.06547 R21 2.96816 0.00000 0.00000 -0.00000 -0.00000 2.96816 R22 2.77703 0.00000 -0.00000 0.00000 0.00000 2.77703 R23 2.79643 0.00000 -0.00000 0.00000 0.00000 2.79643 R24 2.77796 -0.00000 -0.00000 0.00000 0.00000 2.77796 R25 2.99340 0.00000 -0.00000 0.00000 0.00000 2.99340 R26 2.54433 0.00000 -0.00000 -0.00000 -0.00000 2.54433 R27 2.04475 0.00000 0.00000 0.00000 0.00000 2.04475 R28 2.73856 0.00000 -0.00000 0.00000 0.00000 2.73856 R29 2.55135 0.00000 0.00000 -0.00000 -0.00000 2.55135 R30 2.05689 0.00000 0.00000 0.00000 0.00000 2.05689 R31 2.52421 -0.00000 0.00000 -0.00000 -0.00000 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-0.00185 D109 0.00090 0.00000 0.00000 0.00000 0.00000 0.00090 D110 3.14146 0.00000 0.00000 0.00000 0.00000 3.14146 D111 -3.13897 0.00000 0.00000 0.00000 0.00000 -3.13897 D112 0.00159 0.00000 0.00000 0.00000 0.00000 0.00159 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000008 0.000006 NO RMS Displacement 0.000002 0.000004 YES Predicted change in Energy=-3.224494D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.698657 5.255604 7.297039 2 9 0 -1.098347 8.020894 3.889270 3 9 0 3.916406 9.708271 4.006339 4 8 0 3.114783 5.639112 4.848439 5 1 0 3.293414 5.419490 3.912394 6 7 0 5.245559 7.458528 0.932344 7 7 0 4.379152 6.034005 2.446603 8 7 0 4.970317 7.082079 3.068849 9 7 0 2.057554 7.509879 8.469821 10 7 0 -0.507741 9.397704 15.390463 11 6 0 4.568113 6.309408 1.168440 12 6 0 5.475830 7.918184 2.150790 13 6 0 4.955347 7.170351 4.518982 14 6 0 3.553392 6.928326 5.047693 15 6 0 2.441486 8.032683 4.942340 16 6 0 1.081359 7.560702 4.600113 17 6 0 0.136005 8.437698 4.212848 18 6 0 0.376390 9.857415 4.376399 19 6 0 1.664972 10.258642 4.339112 20 6 0 2.680469 9.398548 4.454190 21 6 0 3.101092 7.551023 6.299584 22 6 0 2.320475 6.882254 7.360417 23 6 0 1.044236 5.475804 8.866499 24 6 0 1.333883 6.725480 9.339876 25 6 0 0.939467 7.282816 10.648343 26 6 0 0.403403 6.470791 11.655544 27 6 0 0.027343 7.009765 12.875254 28 6 0 0.189732 8.380491 13.107030 29 6 0 0.730842 9.201251 12.111642 30 6 0 1.101360 8.651354 10.894481 31 6 0 -0.195999 8.943290 14.369953 32 1 0 4.204391 5.657436 0.387750 33 1 0 5.989669 8.831464 2.410301 34 1 0 0.851255 6.506422 4.679762 35 1 0 -0.454219 10.488477 4.687187 36 1 0 3.741235 8.326374 6.707728 37 1 0 0.481658 4.685462 9.341293 38 1 0 0.286185 5.404477 11.497238 39 1 0 -0.385510 6.374020 13.650083 40 1 0 0.857209 10.262463 12.293510 41 1 0 1.520946 9.280578 10.118818 42 1 0 5.341392 8.145032 4.803986 43 1 0 5.601835 6.391949 4.932254 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.204128 0.000000 3 F 5.964341 5.292324 0.000000 4 O 2.854494 4.933899 4.231996 0.000000 5 H 3.745121 5.104450 4.334812 0.977917 0.000000 6 N 7.612012 7.021739 4.034531 4.815213 4.104783 7 N 5.596222 6.002668 4.018351 2.742879 1.924838 8 N 5.649545 6.195414 2.981024 2.948236 2.507543 9 N 2.566316 5.585902 5.311397 4.210928 5.164031 10 N 9.355677 11.598356 12.217520 11.763672 12.728748 11 C 6.848651 6.514666 4.475564 4.012961 3.153744 12 C 6.916665 6.800932 3.013185 4.248061 3.756283 13 C 4.689338 6.145500 2.789846 2.416798 2.489073 14 C 3.361190 4.916739 2.990701 1.376282 1.906063 15 C 3.715989 3.693172 2.420554 2.488238 2.935191 16 C 3.601103 2.338417 3.605844 2.808734 3.154510 17 C 4.698919 1.342407 3.993548 4.136324 4.378252 18 C 5.608493 2.405194 3.562429 5.051307 5.330996 19 C 5.812130 3.584105 2.341495 4.868411 5.123603 20 C 5.119544 4.061591 1.350569 3.804921 4.062284 21 C 2.868917 4.864739 3.252296 2.400295 3.206103 22 C 1.742603 5.003370 4.667249 2.913137 3.869774 23 C 1.714631 5.986731 7.055798 4.523123 5.441059 24 C 2.542986 6.107614 6.634236 4.952254 5.916328 25 C 3.989636 7.098064 7.672106 6.408795 7.374691 26 C 4.706477 8.060588 9.018469 7.374276 8.331492 27 C 6.081682 9.112490 10.053079 8.708659 9.671042 28 C 6.767405 9.314266 9.923390 9.180164 10.146019 29 C 6.299619 8.505679 8.723579 8.433632 9.385956 30 C 4.982918 7.369475 7.515853 7.048553 7.999974 31 C 8.198467 10.559818 11.175936 10.608398 11.573837 32 H 7.360601 6.779794 5.439338 4.591876 3.648234 33 H 7.421575 7.285901 2.759447 4.939696 4.600831 34 H 3.022049 2.592190 4.483357 2.429864 2.781082 35 H 6.231305 2.672179 4.491618 6.023298 6.351353 36 H 3.734842 5.608795 3.039379 3.327278 4.057636 37 H 2.446451 6.583774 8.092456 5.294198 6.157736 38 H 4.433837 8.163562 9.370950 7.229284 8.159259 39 H 6.779069 9.924405 11.073640 9.500584 10.453143 40 H 7.123300 8.915161 8.851159 9.049924 9.981613 41 H 4.918784 6.874211 6.579023 6.601325 7.521260 42 H 5.275758 6.505564 2.260651 3.352522 3.523880 43 H 4.703008 6.973788 3.833534 2.599849 2.704551 6 7 8 9 10 6 N 0.000000 7 N 2.252311 0.000000 8 N 2.186807 1.354668 0.000000 9 N 8.184105 6.621721 6.151236 0.000000 10 N 15.681137 14.238670 13.681864 7.618392 0.000000 11 C 1.354677 1.321081 2.090537 7.813720 15.413235 12 C 1.322467 2.200077 1.340690 7.195936 14.604145 13 C 3.609881 2.432702 1.452894 4.911376 12.369136 14 C 4.481143 2.871822 2.438676 3.779775 11.382597 15 C 4.926717 3.738712 3.287644 3.586621 10.941869 16 C 5.550093 4.224198 4.206880 3.991263 11.060356 17 C 6.150449 5.186681 5.149467 4.761829 11.237219 18 C 6.428451 5.862140 5.524160 5.009326 11.059051 19 C 5.680432 5.366184 4.757040 4.977206 11.295762 20 C 4.769357 4.270373 3.539577 4.481115 11.391521 21 C 5.780533 4.333618 3.761856 2.408442 9.953792 22 C 7.085784 5.394743 5.047688 1.301468 8.877383 23 C 9.194189 7.255916 7.183799 2.306865 7.768657 24 C 9.301890 7.567630 7.257865 1.376944 6.866000 25 C 10.628920 8.981064 8.587012 2.459193 5.390256 26 C 11.807163 10.040018 9.744829 3.736943 4.831834 27 C 13.040869 11.342272 10.981976 4.876444 3.509251 28 C 13.214930 11.691961 11.193969 5.074488 2.595237 29 C 12.181809 10.805305 10.209611 4.228920 3.510462 30 C 10.855477 9.431918 8.869722 2.845390 4.833229 31 C 14.573414 13.098176 12.564628 6.476474 1.159791 32 H 2.150476 2.100290 3.131220 8.565065 16.164009 33 H 2.150119 3.228136 2.129111 7.343426 14.526581 34 H 5.853166 4.201932 4.460167 4.102028 11.177008 35 H 7.467724 6.944351 6.606675 5.430411 10.758845 36 H 6.030854 4.880480 4.037370 2.570296 9.725813 37 H 10.054604 8.034039 8.076842 3.349663 7.731532 38 H 11.850379 9.953024 9.787399 4.090930 5.633239 39 H 13.950842 12.179310 11.880604 5.838994 3.490920 40 H 12.497831 11.280316 10.588998 4.861908 3.493138 41 H 10.078884 8.807523 8.150682 2.478410 5.649737 42 H 3.933203 3.307506 2.068397 4.962395 12.159566 43 H 4.154973 2.793124 2.085035 5.130895 12.479408 11 12 13 14 15 11 C 0.000000 12 C 2.092157 0.000000 13 C 3.480992 2.537418 0.000000 14 C 4.057256 3.614919 1.517758 0.000000 15 C 4.662032 4.124695 2.691160 1.570680 0.000000 16 C 5.049710 5.043645 3.894449 2.590593 1.479808 17 C 5.782873 5.747670 4.992588 3.828015 2.451823 18 C 6.360024 5.892219 5.311072 4.373047 2.813283 19 C 5.837623 4.978869 4.516244 3.893485 2.433465 20 C 4.888982 3.912949 3.184985 2.686305 1.470031 21 C 5.479270 4.794443 2.598791 1.469544 1.584042 22 C 6.612157 6.178158 3.885782 2.621240 2.680528 23 C 8.507216 8.408626 6.088447 4.794680 4.887633 24 C 8.798053 8.382198 6.045985 4.836342 4.719522 25 C 10.197214 9.653533 7.328643 6.190763 5.947843 26 C 11.284955 10.870364 8.493532 7.334539 7.187516 27 C 12.576112 12.063390 9.702489 8.585474 8.354973 28 C 12.883693 12.173568 9.895964 8.853017 8.476646 29 C 11.951615 11.107644 8.922975 7.939292 7.462624 30 C 10.587680 9.804369 7.595628 6.570100 6.132428 31 C 14.279848 13.510309 11.257056 10.248051 9.831857 32 H 1.080203 3.136216 4.463174 4.873810 5.430831 33 H 3.150208 1.079563 2.876743 4.063646 4.431577 34 H 5.116955 5.456690 4.160556 2.759514 2.219742 35 H 7.420918 6.942996 6.348358 5.372670 3.805409 36 H 5.952781 4.892967 2.757003 2.178427 2.211831 37 H 9.280725 9.332502 7.031590 5.735938 5.864776 38 H 11.217748 10.982132 8.579944 7.388734 7.383730 39 H 13.428849 12.998981 10.608295 9.477517 9.304185 40 H 12.375971 11.388683 9.316608 8.419486 7.843568 41 H 9.910719 8.999261 6.899734 5.948129 5.403754 42 H 4.145440 2.666268 1.086398 2.176399 2.905377 43 H 3.904061 3.175187 1.093001 2.120648 3.560887 16 17 18 19 20 16 C 0.000000 17 C 1.346399 0.000000 18 C 2.412866 1.449183 0.000000 19 C 2.772654 2.381075 1.350117 0.000000 20 C 2.440518 2.730527 2.350615 1.335754 0.000000 21 C 2.639624 3.732613 4.054885 3.638282 2.644949 22 C 3.100803 4.135034 4.640627 4.577987 3.861022 23 C 4.748707 5.590542 6.309162 6.614989 6.126471 24 C 4.819411 5.536517 5.946589 6.131924 5.729617 25 C 6.056273 6.587480 6.803153 7.013436 6.773104 26 C 7.171236 7.702852 8.028443 8.334839 8.100388 27 C 8.360170 8.779981 8.970032 9.279157 9.146567 28 C 8.592711 8.894528 8.856639 9.087363 9.061559 29 C 7.696579 7.957876 7.771111 7.899551 7.904211 30 C 6.388191 6.754389 6.668249 6.773027 6.673022 31 C 9.949521 10.175098 10.051585 10.286454 10.334587 32 H 5.578508 6.238028 6.942820 6.575181 5.731858 33 H 5.522827 6.137557 6.035480 4.945721 3.930632 34 H 1.082034 2.111733 3.398041 3.854521 3.429475 35 H 3.307181 2.186105 1.088457 2.159849 3.326936 36 H 3.478970 4.385715 4.370511 3.695249 2.711681 37 H 5.577224 6.363937 7.170101 7.581714 7.136647 38 H 7.269934 7.892104 8.398996 8.758010 8.443324 39 H 9.244560 9.674304 9.935580 10.295093 10.154430 40 H 8.157090 8.315468 7.942034 7.995308 8.094787 41 H 5.797182 6.124458 5.883717 5.863647 5.783288 42 H 4.304752 5.247013 5.269377 4.266090 2.962123 43 H 4.680919 5.880300 6.294737 5.549957 4.219308 21 22 23 24 25 21 C 0.000000 22 C 1.477153 0.000000 23 C 3.889247 2.423874 0.000000 24 C 3.612191 2.217251 1.367359 0.000000 25 C 4.863770 3.588606 2.539929 1.475897 0.000000 26 C 6.093499 4.721501 3.029759 2.508580 1.400429 27 C 7.278759 5.973955 4.411035 3.779783 2.421913 28 C 7.450192 6.309385 5.210517 4.270783 2.795020 29 C 6.490097 5.520763 4.950569 3.765075 2.421810 30 C 5.130568 4.135887 3.768301 2.485931 1.399889 31 C 8.828367 7.727490 6.621907 5.706215 4.230465 32 H 6.304976 7.325804 9.050345 9.461559 10.889507 33 H 5.010981 6.462666 8.797741 8.609908 9.786122 34 H 2.962564 3.079898 4.316038 4.690158 6.019513 35 H 4.885560 5.277303 6.696185 6.245395 6.910426 36 H 1.085143 2.128391 4.478822 3.909784 4.946450 37 H 4.932025 3.482960 1.080076 2.210874 2.943505 38 H 6.288638 4.841017 2.738707 2.738052 2.162304 39 H 8.220193 6.865898 5.072835 4.653786 3.404691 40 H 6.950833 6.156490 5.889949 4.632648 3.404650 41 H 4.480488 3.741655 4.033840 2.677736 2.146991 42 H 2.758370 4.154021 6.488015 6.216877 7.367284 43 H 3.076810 4.111411 6.090100 6.144412 7.430007 26 27 28 29 30 26 C 0.000000 27 C 1.385499 0.000000 28 C 2.408199 1.399635 0.000000 29 C 2.787589 2.425000 1.399015 0.000000 30 C 2.412719 2.787793 2.408279 1.386057 0.000000 31 C 3.720289 2.454083 1.435446 2.454699 3.721193 32 H 11.919405 13.236853 13.612957 12.730822 11.357101 33 H 11.056837 12.181263 12.176315 11.041197 9.793330 34 H 6.990234 8.252169 8.658441 7.906292 6.579211 35 H 8.089209 8.909420 8.703564 7.627834 6.657727 36 H 6.250215 7.318800 7.318960 6.247413 4.960186 37 H 2.923916 4.254136 5.283866 5.303705 4.304036 38 H 1.084356 2.131403 3.384877 3.871783 3.401476 39 H 2.147077 1.083965 2.156788 3.406799 3.871741 40 H 3.871655 3.406926 2.156191 1.084074 2.147689 41 H 3.391951 3.871096 3.392890 2.145205 1.083341 42 H 8.609916 9.730022 9.774231 8.704861 7.438303 43 H 8.498972 9.723575 10.003606 9.119341 7.804315 31 32 33 34 35 31 C 0.000000 32 H 15.022059 0.000000 33 H 13.465076 4.165620 0.000000 34 H 10.046635 5.512319 6.079438 0.000000 35 H 9.808681 7.970368 7.032325 4.190594 0.000000 36 H 8.636671 6.876036 4.876315 3.972010 5.134112 37 H 6.623876 9.745225 9.775795 5.018204 7.497436 38 H 4.583469 11.782913 11.262610 6.929038 8.530653 39 H 2.674934 14.052408 13.153503 9.056147 9.862402 40 H 2.676019 13.196857 11.227989 8.489821 7.721857 41 H 4.597153 10.724818 8.921458 6.142293 5.904482 42 H 11.081861 5.194617 2.573165 4.781402 6.252558 43 H 11.366371 4.810912 3.530141 4.758663 7.315558 36 37 38 39 40 36 H 0.000000 37 H 5.551284 0.000000 38 H 6.588950 2.281072 0.000000 39 H 8.308912 4.708385 2.454778 0.000000 40 H 6.577767 6.321359 4.955820 4.301701 0.000000 41 H 4.180397 4.774910 4.295211 4.955047 2.476678 42 H 2.493516 7.494851 8.824136 10.685847 8.982449 43 H 3.218096 6.969070 8.504719 10.575877 9.574991 41 42 43 41 H 0.000000 42 H 6.643245 0.000000 43 H 7.204046 1.776959 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3249922 0.0642613 0.0618947 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.0087459807 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2862.9746248983 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ 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-94797.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= 36561243. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 542. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2034 758. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 542. Iteration 1 A^-1*A deviation from orthogonality is 2.08D-15 for 2361 1843. Error on total polarization charges = 0.00838 SCF Done: E(RwB97XD) = -1754.31092692 A.U. after 1 cycles NFock= 1 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 0.000001571 -0.000000286 0.000000057 2 9 -0.000000266 -0.000002488 -0.000000219 3 9 -0.000001172 0.000001166 -0.000000007 4 8 0.000001470 0.000000579 0.000000168 5 1 0.000001641 0.000000620 0.000000114 6 7 0.000000293 0.000001846 0.000000242 7 7 0.000001145 0.000001223 0.000000113 8 7 0.000000622 0.000001746 0.000000222 9 7 0.000000103 -0.000000076 -0.000000002 10 7 -0.000001632 -0.000001387 -0.000000311 11 6 0.000001087 0.000001502 0.000000095 12 6 0.000000086 0.000002034 -0.000000005 13 6 0.000000374 0.000001764 0.000000231 14 6 0.000000557 0.000000977 0.000000144 15 6 -0.000000394 -0.000000099 -0.000000064 16 6 0.000000168 -0.000000862 0.000000018 17 6 -0.000000229 -0.000001449 -0.000000061 18 6 -0.000001559 -0.000001503 -0.000000223 19 6 -0.000001975 -0.000000231 -0.000000225 20 6 -0.000001173 -0.000000040 0.000000053 21 6 0.000000033 0.000000582 -0.000000009 22 6 0.000000496 0.000000168 0.000000095 23 6 0.000001332 -0.000000704 0.000000055 24 6 0.000000552 -0.000000346 0.000000002 25 6 0.000000056 -0.000000671 -0.000000005 26 6 0.000000507 -0.000000967 -0.000000055 27 6 0.000000045 -0.000001269 -0.000000136 28 6 -0.000000793 -0.000001051 -0.000000210 29 6 -0.000001214 -0.000000677 -0.000000202 30 6 -0.000000806 -0.000000550 -0.000000081 31 6 -0.000001323 -0.000001167 0.000000093 32 1 0.000001601 0.000001096 0.000000210 33 1 -0.000000664 0.000002391 0.000000109 34 1 0.000000863 -0.000000952 0.000000013 35 1 -0.000001876 -0.000001976 -0.000000337 36 1 -0.000000516 0.000001091 0.000000018 37 1 0.000001890 -0.000001050 0.000000088 38 1 0.000001271 -0.000001041 0.000000025 39 1 0.000000487 -0.000001403 -0.000000039 40 1 -0.000002041 -0.000000618 -0.000000170 41 1 -0.000001260 -0.000000293 -0.000000093 42 1 -0.000000287 0.000002096 0.000000106 43 1 0.000000932 0.000002276 0.000000185 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002488 RMS 0.000000959 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000499 RMS 0.000000137 Search for a local minimum. Step number 104 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 104 Trust test= 0.00D+00 RLast= 6.23D-06 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 -1 -1 0 0 0 -1 -1 ITU= 0 -1 -1 0 0 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 -1 0 0 0 ITU= -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 ITU= 0 0 -1 0 -1 0 0 -1 0 -1 -1 -1 -1 0 -1 -1 0 -1 -1 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 Eigenvalues --- 0.00107 0.00198 0.00299 0.00966 0.01129 Eigenvalues --- 0.01222 0.01531 0.01593 0.01686 0.01817 Eigenvalues --- 0.01864 0.01974 0.01990 0.02070 0.02102 Eigenvalues --- 0.02123 0.02147 0.02158 0.02165 0.02197 Eigenvalues --- 0.02213 0.02225 0.02260 0.02271 0.02395 Eigenvalues --- 0.02467 0.02519 0.02542 0.02593 0.02785 Eigenvalues --- 0.03204 0.03510 0.05037 0.05283 0.05683 Eigenvalues --- 0.05865 0.06294 0.06587 0.07264 0.07501 Eigenvalues --- 0.08085 0.08266 0.09280 0.10336 0.12207 Eigenvalues --- 0.13183 0.15328 0.15854 0.15925 0.15989 Eigenvalues --- 0.15994 0.16007 0.16014 0.16035 0.16132 Eigenvalues --- 0.16789 0.17850 0.19318 0.20497 0.20845 Eigenvalues --- 0.22032 0.22727 0.22881 0.22971 0.23841 Eigenvalues --- 0.24047 0.24324 0.24637 0.24866 0.25014 Eigenvalues --- 0.25170 0.25348 0.25587 0.26023 0.28302 Eigenvalues --- 0.29613 0.30266 0.30557 0.31259 0.32438 Eigenvalues --- 0.33252 0.34205 0.34422 0.34852 0.35008 Eigenvalues --- 0.35149 0.35201 0.35285 0.35388 0.35416 Eigenvalues --- 0.35441 0.35463 0.35627 0.35701 0.35791 Eigenvalues --- 0.36003 0.36246 0.36916 0.40536 0.42005 Eigenvalues --- 0.42429 0.42593 0.44399 0.45839 0.46641 Eigenvalues --- 0.46833 0.47896 0.48329 0.49224 0.50439 Eigenvalues --- 0.51101 0.51546 0.52362 0.52580 0.53502 Eigenvalues --- 0.54997 0.56443 0.56844 0.58251 0.61307 Eigenvalues --- 0.64710 0.68545 1.28516 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 104 103 102 101 100 99 98 97 96 95 RFO step: Lambda=-4.06981414D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.04527 0.95473 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000220 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29304 -0.00000 -0.00000 0.00000 -0.00000 3.29304 R2 3.24018 0.00000 0.00000 -0.00000 0.00000 3.24018 R3 2.53678 0.00000 0.00000 -0.00000 0.00000 2.53678 R4 2.55221 0.00000 0.00000 -0.00000 0.00000 2.55221 R5 1.84800 0.00000 0.00000 -0.00000 0.00000 1.84800 R6 2.60080 -0.00000 -0.00000 0.00000 -0.00000 2.60080 R7 2.55997 -0.00000 -0.00000 0.00000 -0.00000 2.55997 R8 2.49910 -0.00000 -0.00000 0.00000 0.00000 2.49910 R9 2.55995 0.00000 0.00000 -0.00000 -0.00000 2.55995 R10 2.49648 0.00000 0.00000 -0.00000 0.00000 2.49648 R11 2.53354 0.00000 0.00000 -0.00000 -0.00000 2.53354 R12 2.74557 0.00000 0.00000 -0.00000 0.00000 2.74557 R13 2.45942 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D109 0.00090 -0.00000 -0.00000 0.00000 -0.00000 0.00090 D110 3.14146 -0.00000 -0.00000 -0.00000 -0.00000 3.14146 D111 -3.13897 -0.00000 -0.00000 0.00000 0.00000 -3.13897 D112 0.00159 0.00000 -0.00000 0.00000 -0.00000 0.00159 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000012 0.000006 NO RMS Displacement 0.000002 0.000004 YES Predicted change in Energy=-6.028126D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.698659 5.255603 7.297040 2 9 0 -1.098346 8.020892 3.889269 3 9 0 3.916407 9.708271 4.006343 4 8 0 3.114784 5.639111 4.848439 5 1 0 3.293414 5.419490 3.912394 6 7 0 5.245556 7.458532 0.932344 7 7 0 4.379149 6.034007 2.446601 8 7 0 4.970316 7.082080 3.068848 9 7 0 2.057555 7.509878 8.469822 10 7 0 -0.507744 9.397706 15.390461 11 6 0 4.568109 6.309412 1.168439 12 6 0 5.475829 7.918186 2.150790 13 6 0 4.955347 7.170350 4.518981 14 6 0 3.553392 6.928325 5.047693 15 6 0 2.441487 8.032682 4.942341 16 6 0 1.081360 7.560701 4.600114 17 6 0 0.136007 8.437697 4.212848 18 6 0 0.376391 9.857414 4.376397 19 6 0 1.664973 10.258641 4.339112 20 6 0 2.680470 9.398547 4.454191 21 6 0 3.101093 7.551021 6.299585 22 6 0 2.320477 6.882253 7.360418 23 6 0 1.044237 5.475803 8.866500 24 6 0 1.333884 6.725479 9.339877 25 6 0 0.939467 7.282816 10.648343 26 6 0 0.403403 6.470792 11.655544 27 6 0 0.027341 7.009766 12.875254 28 6 0 0.189731 8.380492 13.107029 29 6 0 0.730842 9.201251 12.111642 30 6 0 1.101361 8.651354 10.894481 31 6 0 -0.196001 8.943291 14.369952 32 1 0 4.204385 5.657441 0.387749 33 1 0 5.989669 8.831465 2.410302 34 1 0 0.851256 6.506421 4.679764 35 1 0 -0.454218 10.488476 4.687184 36 1 0 3.741237 8.326373 6.707729 37 1 0 0.481660 4.685461 9.341294 38 1 0 0.286184 5.404477 11.497238 39 1 0 -0.385513 6.374022 13.650083 40 1 0 0.857209 10.262464 12.293510 41 1 0 1.520948 9.280578 10.118818 42 1 0 5.341393 8.145031 4.803986 43 1 0 5.601836 6.391947 4.932252 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.204130 0.000000 3 F 5.964340 5.292325 0.000000 4 O 2.854494 4.933898 4.231996 0.000000 5 H 3.745121 5.104447 4.334812 0.977917 0.000000 6 N 7.612013 7.021734 4.034530 4.815213 4.104784 7 N 5.596222 6.002662 4.018350 2.742879 1.924838 8 N 5.649545 6.195411 2.981024 2.948237 2.507544 9 N 2.566316 5.585903 5.311394 4.210928 5.164031 10 N 9.355677 11.598355 12.217517 11.763672 12.728748 11 C 6.848651 6.514660 4.475563 4.012961 3.153744 12 C 6.916665 6.800929 3.013184 4.248062 3.756284 13 C 4.689338 6.145499 2.789845 2.416797 2.489073 14 C 3.361190 4.916739 2.990701 1.376282 1.906063 15 C 3.715989 3.693172 2.420554 2.488238 2.935191 16 C 3.601103 2.338417 3.605844 2.808734 3.154509 17 C 4.698920 1.342407 3.993549 4.136324 4.378249 18 C 5.608495 2.405194 3.562429 5.051307 5.330994 19 C 5.812132 3.584105 2.341495 4.868411 5.123602 20 C 5.119544 4.061591 1.350569 3.804921 4.062283 21 C 2.868917 4.864739 3.252295 2.400295 3.206103 22 C 1.742603 5.003371 4.667247 2.913137 3.869774 23 C 1.714631 5.986732 7.055797 4.523123 5.441060 24 C 2.542986 6.107615 6.634234 4.952254 5.916328 25 C 3.989636 7.098065 7.672104 6.408796 7.374691 26 C 4.706477 8.060588 9.018467 7.374277 8.331493 27 C 6.081682 9.112490 10.053076 8.708660 9.671043 28 C 6.767405 9.314266 9.923387 9.180165 10.146019 29 C 6.299619 8.505680 8.723575 8.433632 9.385956 30 C 4.982918 7.369477 7.515850 7.048553 7.999974 31 C 8.198467 10.559818 11.175933 10.608398 11.573837 32 H 7.360601 6.779786 5.439336 4.591876 3.648234 33 H 7.421575 7.285899 2.759448 4.939697 4.600831 34 H 3.022048 2.592190 4.483357 2.429864 2.781081 35 H 6.231307 2.672178 4.491618 6.023298 6.351351 36 H 3.734842 5.608796 3.039377 3.327278 4.057636 37 H 2.446451 6.583775 8.092454 5.294199 6.157736 38 H 4.433837 8.163562 9.370948 7.229285 8.159260 39 H 6.779069 9.924404 11.073638 9.500585 10.453144 40 H 7.123300 8.915161 8.851156 9.049923 9.981613 41 H 4.918784 6.874212 6.579020 6.601325 7.521259 42 H 5.275758 6.505564 2.260651 3.352521 3.523880 43 H 4.703009 6.973787 3.833534 2.599849 2.704551 6 7 8 9 10 6 N 0.000000 7 N 2.252311 0.000000 8 N 2.186807 1.354668 0.000000 9 N 8.184104 6.621720 6.151236 0.000000 10 N 15.681136 14.238669 13.681864 7.618392 0.000000 11 C 1.354677 1.321081 2.090537 7.813719 15.413234 12 C 1.322467 2.200077 1.340690 7.195935 14.604144 13 C 3.609881 2.432702 1.452894 4.911377 12.369137 14 C 4.481142 2.871821 2.438676 3.779775 11.382597 15 C 4.926716 3.738710 3.287643 3.586621 10.941868 16 C 5.550090 4.224195 4.206879 3.991263 11.060354 17 C 6.150444 5.186676 5.149464 4.761830 11.237218 18 C 6.428445 5.862135 5.524157 5.009328 11.059052 19 C 5.680427 5.366179 4.757038 4.977207 11.295762 20 C 4.769354 4.270370 3.539575 4.481114 11.391519 21 C 5.780532 4.333617 3.761855 2.408442 9.953792 22 C 7.085783 5.394743 5.047688 1.301468 8.877383 23 C 9.194189 7.255916 7.183799 2.306865 7.768658 24 C 9.301890 7.567630 7.257865 1.376944 6.866000 25 C 10.628919 8.981064 8.587012 2.459193 5.390256 26 C 11.807163 10.040018 9.744830 3.736943 4.831834 27 C 13.040869 11.342272 10.981977 4.876444 3.509251 28 C 13.214929 11.691960 11.193969 5.074488 2.595237 29 C 12.181807 10.805304 10.209610 4.228920 3.510462 30 C 10.855475 9.431917 8.869721 2.845390 4.833229 31 C 14.573413 13.098176 12.564628 6.476474 1.159791 32 H 2.150476 2.100290 3.131220 8.565063 16.164007 33 H 2.150119 3.228136 2.129111 7.343426 14.526581 34 H 5.853165 4.201930 4.460167 4.102027 11.177005 35 H 7.467718 6.944346 6.606672 5.430415 10.758847 36 H 6.030854 4.880479 4.037369 2.570296 9.725813 37 H 10.054604 8.034039 8.076843 3.349663 7.731533 38 H 11.850380 9.953024 9.787400 4.090931 5.633239 39 H 13.950842 12.179311 11.880605 5.838994 3.490920 40 H 12.497828 11.280315 10.588997 4.861908 3.493138 41 H 10.078882 8.807522 8.150681 2.478410 5.649737 42 H 3.933203 3.307506 2.068397 4.962395 12.159566 43 H 4.154973 2.793124 2.085035 5.130896 12.479411 11 12 13 14 15 11 C 0.000000 12 C 2.092157 0.000000 13 C 3.480992 2.537418 0.000000 14 C 4.057255 3.614919 1.517758 0.000000 15 C 4.662030 4.124694 2.691160 1.570681 0.000000 16 C 5.049707 5.043644 3.894449 2.590593 1.479808 17 C 5.782867 5.747667 4.992587 3.828015 2.451823 18 C 6.360017 5.892216 5.311072 4.373047 2.813283 19 C 5.837618 4.978867 4.516244 3.893485 2.433466 20 C 4.888978 3.912948 3.184984 2.686306 1.470031 21 C 5.479269 4.794443 2.598791 1.469544 1.584042 22 C 6.612156 6.178158 3.885783 2.621240 2.680528 23 C 8.507216 8.408626 6.088447 4.794680 4.887633 24 C 8.798053 8.382197 6.045986 4.836342 4.719522 25 C 10.197213 9.653533 7.328644 6.190763 5.947842 26 C 11.284954 10.870364 8.493533 7.334539 7.187515 27 C 12.576112 12.063390 9.702490 8.585475 8.354972 28 C 12.883692 12.173568 9.895965 8.853017 8.476645 29 C 11.951613 11.107643 8.922976 7.939292 7.462622 30 C 10.587678 9.804368 7.595629 6.570100 6.132427 31 C 14.279846 13.510308 11.257057 10.248051 9.831856 32 H 1.080203 3.136216 4.463174 4.873810 5.430828 33 H 3.150208 1.079563 2.876743 4.063646 4.431577 34 H 5.116954 5.456690 4.160555 2.759514 2.219742 35 H 7.420910 6.942993 6.348358 5.372670 3.805409 36 H 5.952779 4.892966 2.757003 2.178427 2.211831 37 H 9.280725 9.332502 7.031590 5.735938 5.864776 38 H 11.217749 10.982133 8.579945 7.388734 7.383730 39 H 13.428849 12.998981 10.608296 9.477517 9.304184 40 H 12.375969 11.388681 9.316608 8.419486 7.843567 41 H 9.910717 8.999260 6.899734 5.948128 5.403753 42 H 4.145440 2.666268 1.086398 2.176399 2.905378 43 H 3.904061 3.175187 1.093001 2.120648 3.560887 16 17 18 19 20 16 C 0.000000 17 C 1.346399 0.000000 18 C 2.412866 1.449183 0.000000 19 C 2.772654 2.381075 1.350117 0.000000 20 C 2.440518 2.730526 2.350615 1.335754 0.000000 21 C 2.639624 3.732614 4.054886 3.638283 2.644949 22 C 3.100803 4.135035 4.640629 4.577989 3.861022 23 C 4.748707 5.590543 6.309164 6.614990 6.126471 24 C 4.819410 5.536518 5.946591 6.131925 5.729617 25 C 6.056272 6.587481 6.803155 7.013437 6.773103 26 C 7.171235 7.702853 8.028444 8.334839 8.100387 27 C 8.360169 8.779981 8.970033 9.279157 9.146565 28 C 8.592710 8.894528 8.856640 9.087363 9.061557 29 C 7.696578 7.957876 7.771113 7.899551 7.904209 30 C 6.388190 6.754390 6.668251 6.773027 6.673021 31 C 9.949519 10.175098 10.051586 10.286453 10.334585 32 H 5.578504 6.238021 6.942811 6.575175 5.731854 33 H 5.522827 6.137556 6.035478 4.945719 3.930632 34 H 1.082034 2.111733 3.398041 3.854522 3.429476 35 H 3.307181 2.186105 1.088457 2.159849 3.326936 36 H 3.478970 4.385716 4.370512 3.695251 2.711681 37 H 5.577224 6.363938 7.170103 7.581715 7.136647 38 H 7.269933 7.892105 8.398997 8.758010 8.443323 39 H 9.244558 9.674303 9.935581 10.295093 10.154429 40 H 8.157089 8.315468 7.942035 7.995308 8.094785 41 H 5.797181 6.124459 5.883719 5.863648 5.783287 42 H 4.304752 5.247013 5.269378 4.266091 2.962123 43 H 4.680919 5.880299 6.294737 5.549958 4.219309 21 22 23 24 25 21 C 0.000000 22 C 1.477153 0.000000 23 C 3.889247 2.423874 0.000000 24 C 3.612191 2.217251 1.367359 0.000000 25 C 4.863770 3.588606 2.539929 1.475897 0.000000 26 C 6.093499 4.721501 3.029759 2.508580 1.400429 27 C 7.278759 5.973955 4.411035 3.779783 2.421913 28 C 7.450192 6.309385 5.210517 4.270783 2.795020 29 C 6.490097 5.520763 4.950569 3.765075 2.421810 30 C 5.130568 4.135887 3.768301 2.485931 1.399889 31 C 8.828367 7.727490 6.621907 5.706215 4.230465 32 H 6.304975 7.325803 9.050345 9.461558 10.889506 33 H 5.010981 6.462666 8.797741 8.609908 9.786122 34 H 2.962563 3.079898 4.316037 4.690157 6.019511 35 H 4.885562 5.277306 6.696188 6.245399 6.910430 36 H 1.085143 2.128391 4.478822 3.909784 4.946450 37 H 4.932025 3.482960 1.080076 2.210874 2.943505 38 H 6.288638 4.841017 2.738707 2.738052 2.162304 39 H 8.220193 6.865898 5.072835 4.653786 3.404691 40 H 6.950832 6.156490 5.889949 4.632647 3.404650 41 H 4.480487 3.741655 4.033840 2.677736 2.146991 42 H 2.758370 4.154021 6.488015 6.216877 7.367284 43 H 3.076811 4.111412 6.090101 6.144413 7.430009 26 27 28 29 30 26 C 0.000000 27 C 1.385499 0.000000 28 C 2.408199 1.399635 0.000000 29 C 2.787589 2.425000 1.399015 0.000000 30 C 2.412719 2.787793 2.408279 1.386057 0.000000 31 C 3.720289 2.454083 1.435446 2.454699 3.721193 32 H 11.919405 13.236852 13.612955 12.730820 11.357099 33 H 11.056837 12.181263 12.176315 11.041196 9.793329 34 H 6.990233 8.252167 8.658439 7.906290 6.579210 35 H 8.089211 8.909423 8.703566 7.627837 6.657731 36 H 6.250215 7.318800 7.318960 6.247413 4.960186 37 H 2.923916 4.254136 5.283866 5.303705 4.304036 38 H 1.084356 2.131403 3.384877 3.871783 3.401476 39 H 2.147077 1.083965 2.156788 3.406799 3.871741 40 H 3.871655 3.406926 2.156191 1.084074 2.147689 41 H 3.391951 3.871096 3.392890 2.145205 1.083341 42 H 8.609917 9.730022 9.774231 8.704862 7.438303 43 H 8.498975 9.723578 10.003608 9.119343 7.804317 31 32 33 34 35 31 C 0.000000 32 H 15.022057 0.000000 33 H 13.465075 4.165620 0.000000 34 H 10.046633 5.512317 6.079439 0.000000 35 H 9.808683 7.970359 7.032323 4.190594 0.000000 36 H 8.636671 6.876035 4.876315 3.972009 5.134114 37 H 6.623877 9.745225 9.775795 5.018203 7.497439 38 H 4.583469 11.782913 11.262611 6.929036 8.530655 39 H 2.674934 14.052408 13.153503 9.056145 9.862404 40 H 2.676019 13.196854 11.227987 8.489819 7.721860 41 H 4.597153 10.724815 8.921457 6.142292 5.904486 42 H 11.081861 5.194617 2.573165 4.781402 6.252559 43 H 11.366373 4.810912 3.530141 4.758662 7.315558 36 37 38 39 40 36 H 0.000000 37 H 5.551284 0.000000 38 H 6.588950 2.281072 0.000000 39 H 8.308912 4.708385 2.454778 0.000000 40 H 6.577766 6.321359 4.955820 4.301701 0.000000 41 H 4.180397 4.774910 4.295211 4.955047 2.476678 42 H 2.493516 7.494851 8.824137 10.685848 8.982449 43 H 3.218097 6.969071 8.504722 10.575880 9.574993 41 42 43 41 H 0.000000 42 H 6.643245 0.000000 43 H 7.204047 1.776959 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3249923 0.0642613 0.0618947 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.0088451659 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2862.9747240802 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ 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-94797.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= 36561243. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 2659. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 1771 1289. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 2659. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 2489 1681. Error on total polarization charges = 0.00838 SCF Done: E(RwB97XD) = -1754.31092692 A.U. after 1 cycles NFock= 1 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 0.000001563 -0.000000300 0.000000100 2 9 -0.000000128 -0.000002415 -0.000000133 3 9 -0.000001454 0.000001018 -0.000000138 4 8 0.000001458 0.000000522 0.000000139 5 1 0.000001653 0.000000626 0.000000197 6 7 0.000000449 0.000001755 0.000000062 7 7 0.000001378 0.000001333 0.000000228 8 7 0.000000376 0.000001792 0.000000118 9 7 0.000000032 0.000000023 0.000000073 10 7 -0.000001538 -0.000001448 -0.000000108 11 6 0.000001272 0.000001214 0.000000200 12 6 -0.000000194 0.000002147 0.000000198 13 6 0.000000356 0.000001883 0.000000115 14 6 0.000000525 0.000000904 0.000000047 15 6 -0.000000143 0.000000050 -0.000000023 16 6 0.000000110 -0.000000907 -0.000000110 17 6 -0.000000604 -0.000001601 -0.000000142 18 6 -0.000001411 -0.000001279 -0.000000124 19 6 -0.000001795 -0.000000618 -0.000000134 20 6 -0.000001059 0.000000367 -0.000000076 21 6 0.000000038 0.000000658 0.000000074 22 6 0.000000456 0.000000120 -0.000000003 23 6 0.000001383 -0.000000654 0.000000053 24 6 0.000000481 -0.000000490 0.000000009 25 6 0.000000042 -0.000000657 -0.000000059 26 6 0.000000567 -0.000000975 -0.000000003 27 6 0.000000188 -0.000001105 -0.000000039 28 6 -0.000000822 -0.000001005 -0.000000057 29 6 -0.000001374 -0.000000760 -0.000000082 30 6 -0.000000949 -0.000000488 -0.000000101 31 6 -0.000001270 -0.000001271 -0.000000383 32 1 0.000001683 0.000001033 0.000000188 33 1 -0.000000708 0.000002455 0.000000078 34 1 0.000000861 -0.000001053 -0.000000025 35 1 -0.000001931 -0.000001958 -0.000000221 36 1 -0.000000514 0.000001100 0.000000030 37 1 0.000001926 -0.000001033 0.000000077 38 1 0.000001318 -0.000001060 0.000000028 39 1 0.000000574 -0.000001421 -0.000000055 40 1 -0.000002076 -0.000000635 -0.000000204 41 1 -0.000001321 -0.000000269 -0.000000125 42 1 -0.000000317 0.000002097 0.000000098 43 1 0.000000920 0.000002305 0.000000231 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002455 RMS 0.000000968 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000680 RMS 0.000000116 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 21 105 DE= -9.55D-12 DEPred=-6.03D-12 R= 1.58D+00 Trust test= 1.58D+00 RLast= 8.84D-06 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 -1 -1 0 0 0 -1 ITU= -1 0 -1 -1 0 0 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 -1 0 0 ITU= 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 ITU= -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 -1 -1 0 -1 -1 0 -1 -1 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 Eigenvalues --- 0.00169 0.00210 0.00462 0.00920 0.01143 Eigenvalues --- 0.01238 0.01522 0.01597 0.01614 0.01812 Eigenvalues --- 0.01864 0.01927 0.01979 0.02040 0.02098 Eigenvalues --- 0.02103 0.02147 0.02158 0.02166 0.02197 Eigenvalues --- 0.02213 0.02228 0.02243 0.02261 0.02378 Eigenvalues --- 0.02464 0.02533 0.02538 0.02602 0.02712 Eigenvalues --- 0.03374 0.03548 0.05047 0.05347 0.05710 Eigenvalues --- 0.05919 0.06165 0.06535 0.06737 0.07341 Eigenvalues --- 0.07912 0.08265 0.09206 0.10341 0.12255 Eigenvalues --- 0.12884 0.14740 0.15857 0.15922 0.15966 Eigenvalues --- 0.15987 0.16000 0.16009 0.16023 0.16131 Eigenvalues --- 0.16600 0.17665 0.19302 0.20548 0.20827 Eigenvalues --- 0.22043 0.22733 0.22910 0.23008 0.23841 Eigenvalues --- 0.24019 0.24342 0.24541 0.24698 0.25002 Eigenvalues --- 0.25088 0.25544 0.25654 0.26029 0.28067 Eigenvalues --- 0.29161 0.29865 0.30439 0.30851 0.32366 Eigenvalues --- 0.33293 0.33947 0.34363 0.34824 0.35010 Eigenvalues --- 0.35135 0.35190 0.35283 0.35386 0.35417 Eigenvalues --- 0.35443 0.35476 0.35624 0.35715 0.35788 Eigenvalues --- 0.36004 0.36206 0.36988 0.40504 0.42042 Eigenvalues --- 0.42425 0.42581 0.43727 0.45836 0.46536 Eigenvalues --- 0.46654 0.47822 0.48288 0.48999 0.50407 Eigenvalues --- 0.51114 0.51249 0.51861 0.52622 0.53588 Eigenvalues --- 0.55061 0.56233 0.56862 0.58147 0.61279 Eigenvalues --- 0.64682 0.68438 1.28537 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 105 104 103 102 101 100 99 98 97 96 RFO step: Lambda=-2.99628066D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.68808137D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00009488 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29304 0.00000 0.00000 -0.00000 -0.00000 3.29304 R2 3.24018 -0.00000 0.00000 -0.00000 -0.00000 3.24018 R3 2.53678 -0.00000 0.00000 0.00000 0.00000 2.53678 R4 2.55221 -0.00000 0.00000 -0.00000 -0.00000 2.55220 R5 1.84800 -0.00000 0.00000 -0.00000 -0.00000 1.84800 R6 2.60080 0.00000 0.00000 0.00000 0.00000 2.60080 R7 2.55997 0.00000 0.00000 0.00000 0.00000 2.55997 R8 2.49910 0.00000 0.00000 0.00000 0.00000 2.49910 R9 2.55995 -0.00000 0.00000 -0.00000 -0.00000 2.55995 R10 2.49648 -0.00000 0.00000 0.00000 0.00000 2.49648 R11 2.53354 -0.00000 0.00000 -0.00000 -0.00000 2.53354 R12 2.74557 -0.00000 0.00000 0.00000 0.00000 2.74557 R13 2.45942 0.00000 0.00000 0.00000 0.00000 2.45942 R14 2.60205 0.00000 0.00000 -0.00000 -0.00000 2.60205 R15 2.19169 0.00000 0.00000 -0.00000 -0.00000 2.19169 R16 2.04129 0.00000 0.00000 0.00000 0.00000 2.04129 R17 2.04008 0.00000 0.00000 0.00000 0.00000 2.04008 R18 2.86815 -0.00000 0.00000 -0.00000 -0.00000 2.86814 R19 2.05300 -0.00000 0.00000 0.00000 0.00000 2.05300 R20 2.06547 0.00000 0.00000 0.00000 0.00000 2.06547 R21 2.96816 0.00000 0.00000 -0.00001 -0.00001 2.96815 R22 2.77703 -0.00000 0.00000 0.00000 0.00000 2.77704 R23 2.79643 0.00000 0.00000 0.00000 0.00000 2.79643 R24 2.77796 0.00000 0.00000 0.00000 0.00000 2.77796 R25 2.99340 0.00000 0.00000 0.00000 0.00000 2.99341 R26 2.54433 0.00000 0.00000 -0.00000 -0.00000 2.54432 R27 2.04475 0.00000 0.00000 0.00000 0.00000 2.04475 R28 2.73856 0.00000 0.00000 0.00000 0.00000 2.73856 R29 2.55135 -0.00000 0.00000 -0.00000 -0.00000 2.55135 R30 2.05689 0.00000 0.00000 -0.00000 -0.00000 2.05688 R31 2.52421 -0.00000 0.00000 -0.00000 -0.00000 2.52421 R32 2.79142 0.00000 0.00000 -0.00000 -0.00000 2.79141 R33 2.05062 0.00000 0.00000 0.00000 0.00000 2.05062 R34 2.58393 -0.00000 0.00000 0.00000 0.00000 2.58393 R35 2.04105 -0.00000 0.00000 0.00000 0.00000 2.04105 R36 2.78904 -0.00000 0.00000 0.00000 0.00000 2.78904 R37 2.64643 -0.00000 0.00000 -0.00000 -0.00000 2.64643 R38 2.64541 0.00000 0.00000 -0.00000 -0.00000 2.64541 R39 2.61821 -0.00000 0.00000 0.00000 0.00000 2.61821 R40 2.04914 0.00000 0.00000 0.00000 0.00000 2.04914 R41 2.64493 -0.00000 0.00000 -0.00000 -0.00000 2.64493 R42 2.04840 -0.00000 0.00000 0.00000 0.00000 2.04840 R43 2.64376 -0.00000 0.00000 -0.00000 -0.00000 2.64376 R44 2.71260 -0.00000 0.00000 0.00000 0.00000 2.71260 R45 2.61927 0.00000 0.00000 0.00000 0.00000 2.61927 R46 2.04860 -0.00000 0.00000 0.00000 0.00000 2.04860 R47 2.04722 0.00000 0.00000 0.00000 0.00000 2.04722 A1 1.55382 0.00000 0.00000 -0.00000 -0.00000 1.55382 A2 1.86579 0.00000 0.00000 0.00000 0.00000 1.86580 A3 1.79398 -0.00000 0.00000 -0.00000 -0.00000 1.79398 A4 1.79334 0.00000 0.00000 -0.00000 -0.00000 1.79333 A5 1.90975 0.00000 0.00000 0.00000 0.00000 1.90975 A6 2.09552 -0.00000 0.00000 0.00000 0.00000 2.09552 A7 2.27767 0.00000 0.00000 -0.00000 -0.00000 2.27767 A8 1.94989 -0.00000 0.00000 0.00000 0.00000 1.94989 A9 2.00092 -0.00000 0.00000 0.00000 0.00000 2.00092 A10 2.15845 0.00000 0.00000 -0.00000 -0.00000 2.15845 A11 2.12382 0.00000 0.00000 0.00000 0.00000 2.12382 A12 1.92676 -0.00000 0.00000 0.00000 0.00000 1.92676 A13 2.21229 -0.00000 0.00000 -0.00000 -0.00000 2.21229 A14 2.14413 0.00000 0.00000 0.00000 0.00000 2.14414 A15 1.92572 0.00000 0.00000 0.00000 0.00000 1.92572 A16 1.88882 0.00000 0.00000 -0.00000 -0.00000 1.88882 A17 1.90501 -0.00000 0.00000 -0.00000 -0.00000 1.90501 A18 1.96050 -0.00000 0.00000 -0.00000 -0.00000 1.96049 A19 1.87661 -0.00000 0.00000 0.00000 0.00000 1.87662 A20 1.90664 0.00000 0.00000 -0.00000 -0.00000 1.90664 A21 1.97503 0.00000 0.00000 0.00000 0.00000 1.97503 A22 2.00789 0.00000 0.00000 -0.00000 -0.00000 2.00789 A23 2.00664 -0.00000 0.00000 -0.00001 -0.00001 2.00663 A24 2.11579 -0.00000 0.00000 0.00001 0.00001 2.11580 A25 2.11004 -0.00000 0.00000 0.00000 0.00000 2.11004 A26 2.02853 0.00000 0.00000 0.00001 0.00001 2.02854 A27 2.16575 -0.00000 0.00000 -0.00000 -0.00000 2.16575 A28 1.94870 -0.00000 0.00000 -0.00000 -0.00000 1.94870 A29 2.07590 0.00000 0.00000 0.00001 0.00001 2.07591 A30 2.09365 -0.00000 0.00000 -0.00001 -0.00001 2.09364 A31 2.09916 -0.00000 0.00000 -0.00000 -0.00000 2.09915 A32 2.08197 0.00000 0.00000 0.00000 0.00000 2.08197 A33 2.10193 0.00000 0.00000 0.00000 0.00000 2.10193 A34 2.10913 0.00000 0.00000 -0.00000 -0.00000 2.10913 A35 2.07591 -0.00000 0.00000 0.00000 0.00000 2.07591 A36 2.08196 -0.00000 0.00000 -0.00000 -0.00000 2.08196 A37 2.03346 -0.00000 0.00000 -0.00001 -0.00001 2.03346 A38 2.06421 0.00000 0.00000 0.00000 0.00000 2.06421 A39 2.16991 0.00000 0.00000 0.00000 0.00000 2.16992 A40 2.13159 0.00000 0.00000 0.00001 0.00001 2.13160 A41 2.06231 0.00000 0.00000 0.00000 0.00000 2.06232 A42 2.11704 0.00000 0.00000 0.00001 0.00001 2.11705 A43 2.09820 -0.00000 0.00000 -0.00001 -0.00001 2.09819 A44 2.19272 -0.00000 0.00000 0.00000 0.00000 2.19273 A45 2.02819 -0.00000 0.00000 -0.00000 -0.00000 2.02819 A46 2.13288 -0.00000 0.00000 0.00001 0.00001 2.13289 A47 1.92906 -0.00000 0.00000 -0.00000 -0.00000 1.92906 A48 1.94456 0.00000 0.00000 -0.00000 -0.00000 1.94456 A49 1.99223 -0.00000 0.00000 -0.00000 -0.00000 1.99223 A50 2.19576 -0.00000 0.00000 0.00000 0.00000 2.19576 A51 2.09509 0.00000 0.00000 -0.00000 -0.00000 2.09509 A52 1.93201 0.00000 0.00000 0.00000 0.00000 1.93201 A53 2.10273 -0.00000 0.00000 -0.00000 -0.00000 2.10273 A54 2.24839 -0.00000 0.00000 0.00000 0.00000 2.24839 A55 1.99678 0.00000 0.00000 -0.00000 -0.00000 1.99677 A56 2.07776 0.00000 0.00000 -0.00000 -0.00000 2.07776 A57 2.20861 -0.00000 0.00000 0.00000 0.00000 2.20861 A58 2.11876 -0.00000 0.00000 0.00000 0.00000 2.11876 A59 2.08765 0.00000 0.00000 0.00000 0.00000 2.08765 A60 2.07678 -0.00000 0.00000 -0.00000 -0.00000 2.07678 A61 2.10771 0.00000 0.00000 0.00000 0.00000 2.10771 A62 2.10200 -0.00000 0.00000 0.00000 0.00000 2.10200 A63 2.07341 -0.00000 0.00000 -0.00000 -0.00000 2.07341 A64 2.08894 0.00000 0.00000 0.00000 0.00000 2.08894 A65 2.09960 -0.00000 0.00000 -0.00000 -0.00000 2.09960 A66 2.09463 0.00000 0.00000 0.00000 0.00000 2.09463 A67 2.09625 0.00000 0.00000 -0.00000 -0.00000 2.09625 A68 2.09265 -0.00000 0.00000 0.00000 0.00000 2.09265 A69 2.09428 0.00000 0.00000 0.00000 0.00000 2.09428 A70 2.08913 0.00000 0.00000 0.00000 0.00000 2.08913 A71 2.09442 0.00000 0.00000 0.00000 0.00000 2.09442 A72 2.09963 -0.00000 0.00000 -0.00000 -0.00000 2.09963 A73 2.10754 -0.00000 0.00000 0.00000 0.00000 2.10754 A74 2.07912 0.00000 0.00000 0.00000 0.00000 2.07912 A75 2.09653 0.00000 0.00000 -0.00000 -0.00000 2.09653 A76 3.14130 -0.00000 0.00000 -0.00000 -0.00000 3.14130 A77 3.14161 0.00000 0.00000 0.00001 0.00001 3.14161 D1 0.00755 -0.00000 0.00000 0.00000 0.00000 0.00755 D2 3.13403 -0.00000 0.00000 0.00001 0.00001 3.13404 D3 -0.00857 -0.00000 0.00000 -0.00001 -0.00001 -0.00857 D4 3.12222 0.00000 0.00000 0.00001 0.00001 3.12223 D5 -0.84982 -0.00000 0.00000 -0.00001 -0.00001 -0.84982 D6 1.68634 0.00000 0.00000 0.00000 0.00000 1.68635 D7 2.90928 0.00000 0.00000 0.00000 0.00000 2.90929 D8 -0.00811 0.00000 0.00000 0.00000 0.00000 -0.00811 D9 3.13417 0.00000 0.00000 0.00000 0.00000 3.13418 D10 0.00724 0.00000 0.00000 -0.00000 -0.00000 0.00724 D11 -3.13090 -0.00000 0.00000 -0.00000 -0.00000 -3.13091 D12 -0.00063 0.00000 0.00000 -0.00000 -0.00000 -0.00063 D13 3.11945 0.00000 0.00000 0.00001 0.00001 3.11945 D14 0.00553 -0.00000 0.00000 0.00000 0.00000 0.00553 D15 -3.13674 -0.00000 0.00000 -0.00000 -0.00000 -3.13674 D16 -0.00442 -0.00000 0.00000 0.00000 0.00000 -0.00442 D17 3.13389 0.00000 0.00000 0.00000 0.00000 3.13389 D18 -3.12153 -0.00000 0.00000 -0.00001 -0.00001 -3.12153 D19 0.01678 -0.00000 0.00000 -0.00001 -0.00001 0.01678 D20 -0.84183 -0.00000 0.00000 -0.00002 -0.00002 -0.84185 D21 -2.99326 -0.00000 0.00000 -0.00002 -0.00002 -2.99328 D22 1.21665 -0.00000 0.00000 -0.00001 -0.00001 1.21664 D23 2.27308 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2.44868 0.00000 0.00000 -0.00000 -0.00000 2.44868 D42 -0.10131 0.00000 0.00000 -0.00001 -0.00001 -0.10132 D43 0.07857 -0.00000 0.00000 0.00001 0.00001 0.07858 D44 2.67211 -0.00000 0.00000 0.00000 0.00000 2.67211 D45 -2.39380 -0.00000 0.00000 0.00002 0.00002 -2.39378 D46 0.19973 -0.00000 0.00000 0.00001 0.00001 0.19975 D47 -2.89633 -0.00000 0.00000 -0.00003 -0.00003 -2.89636 D48 0.26216 -0.00000 0.00000 -0.00003 -0.00003 0.26212 D49 -0.27479 -0.00000 0.00000 -0.00003 -0.00003 -0.27482 D50 2.88369 -0.00000 0.00000 -0.00003 -0.00003 2.88367 D51 2.28131 -0.00000 0.00000 -0.00004 -0.00004 2.28127 D52 -0.84339 -0.00000 0.00000 -0.00004 -0.00004 -0.84343 D53 0.05889 0.00000 0.00000 0.00005 0.00005 0.05894 D54 3.08812 0.00000 0.00000 0.00004 0.00004 3.08816 D55 -2.51433 0.00000 0.00000 0.00003 0.00003 -2.51430 D56 0.51490 0.00000 0.00000 0.00002 0.00002 0.51492 D57 1.21945 0.00000 0.00000 0.00004 0.00004 1.21949 D58 -2.03451 0.00000 0.00000 0.00004 0.00004 -2.03447 D59 -0.22433 0.00000 0.00000 0.00001 0.00001 -0.22432 D60 -2.56578 0.00000 0.00000 0.00001 0.00001 -2.56576 D61 2.28271 0.00000 0.00000 -0.00000 -0.00000 2.28270 D62 -0.05874 -0.00000 0.00000 -0.00001 -0.00001 -0.05874 D63 3.13203 0.00000 0.00000 0.00001 0.00001 3.13204 D64 -0.20394 0.00000 0.00000 0.00001 0.00001 -0.20393 D65 -0.02665 -0.00000 0.00000 0.00001 0.00001 -0.02664 D66 2.92057 -0.00000 0.00000 0.00001 0.00001 2.92058 D67 -2.83768 0.00000 0.00000 0.00001 0.00001 -2.83767 D68 0.48450 0.00000 0.00000 0.00002 0.00002 0.48451 D69 0.49456 0.00000 0.00000 0.00001 0.00001 0.49457 D70 -2.46644 0.00000 0.00000 0.00002 0.00002 -2.46643 D71 -0.25981 -0.00000 0.00000 -0.00001 -0.00001 -0.25982 D72 2.68904 -0.00000 0.00000 -0.00002 -0.00002 2.68903 D73 2.77082 0.00000 0.00000 -0.00002 -0.00002 2.77080 D74 -0.25483 0.00000 0.00000 -0.00001 -0.00001 -0.25483 D75 -0.06911 -0.00000 0.00000 -0.00009 -0.00009 -0.06920 D76 3.05655 -0.00000 0.00000 -0.00008 -0.00008 3.05647 D77 1.26326 -0.00000 0.00000 -0.00009 -0.00009 1.26318 D78 -1.89426 -0.00000 0.00000 -0.00008 -0.00008 -1.89434 D79 -2.68464 -0.00000 0.00000 -0.00008 -0.00008 -2.68472 D80 0.44103 -0.00000 0.00000 -0.00008 -0.00008 0.44095 D81 0.00825 0.00000 0.00000 0.00001 0.00001 0.00826 D82 3.13969 0.00000 0.00000 0.00001 0.00001 3.13970 D83 -3.12139 -0.00000 0.00000 -0.00001 -0.00001 -3.12139 D84 0.01005 0.00000 0.00000 -0.00000 -0.00000 0.01005 D85 -2.95310 0.00000 0.00000 -0.00003 -0.00003 -2.95313 D86 0.18896 -0.00000 0.00000 -0.00003 -0.00003 0.18893 D87 0.19907 -0.00000 0.00000 -0.00003 -0.00003 0.19904 D88 -2.94206 -0.00000 0.00000 -0.00004 -0.00004 -2.94209 D89 -3.13228 -0.00000 0.00000 -0.00001 -0.00001 -3.13229 D90 0.02182 -0.00000 0.00000 -0.00001 -0.00001 0.02181 D91 0.00885 -0.00000 0.00000 -0.00000 -0.00000 0.00884 D92 -3.12023 0.00000 0.00000 -0.00000 -0.00000 -3.12024 D93 3.13425 0.00000 0.00000 0.00001 0.00001 3.13426 D94 -0.00632 0.00000 0.00000 0.00001 0.00001 -0.00631 D95 -0.00689 0.00000 0.00000 0.00000 0.00000 -0.00688 D96 3.13573 -0.00000 0.00000 0.00000 0.00000 3.13573 D97 -0.00478 0.00000 0.00000 0.00000 0.00000 -0.00477 D98 -3.14010 0.00000 0.00000 0.00000 0.00000 -3.14010 D99 3.12451 -0.00000 0.00000 0.00000 0.00000 3.12451 D100 -0.01082 -0.00000 0.00000 0.00000 0.00000 -0.01082 D101 -0.00135 0.00000 0.00000 0.00000 0.00000 -0.00135 D102 -3.13954 0.00000 0.00000 0.00000 0.00000 -3.13954 D103 3.13399 -0.00000 0.00000 0.00000 0.00000 3.13399 D104 -0.00420 0.00000 0.00000 0.00000 0.00000 -0.00419 D105 0.00328 -0.00000 0.00000 -0.00000 -0.00000 0.00328 D106 -3.14003 0.00000 0.00000 -0.00000 -0.00000 -3.14003 D107 3.14146 -0.00000 0.00000 -0.00000 -0.00000 3.14146 D108 -0.00185 -0.00000 0.00000 -0.00000 -0.00000 -0.00185 D109 0.00090 -0.00000 0.00000 -0.00000 -0.00000 0.00090 D110 3.14146 0.00000 0.00000 0.00000 0.00000 3.14146 D111 -3.13897 -0.00000 0.00000 -0.00000 -0.00000 -3.13897 D112 0.00159 0.00000 0.00000 -0.00000 -0.00000 0.00159 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000395 0.000006 NO RMS Displacement 0.000095 0.000004 NO Predicted change in Energy=-1.038025D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.698528 5.255664 7.296986 2 9 0 -1.098378 8.020837 3.889158 3 9 0 3.916335 9.708296 4.006284 4 8 0 3.114788 5.639132 4.848454 5 1 0 3.293449 5.419493 3.912420 6 7 0 5.245666 7.458477 0.932384 7 7 0 4.379257 6.033968 2.446657 8 7 0 4.970354 7.082087 3.068891 9 7 0 2.057510 7.509902 8.469813 10 7 0 -0.507547 9.397640 15.390566 11 6 0 4.568258 6.309337 1.168492 12 6 0 5.475871 7.918181 2.150825 13 6 0 4.955329 7.170405 4.519021 14 6 0 3.553363 6.928362 5.047692 15 6 0 2.441438 8.032686 4.942290 16 6 0 1.081327 7.560680 4.600028 17 6 0 0.135962 8.437663 4.212761 18 6 0 0.376317 9.857384 4.376334 19 6 0 1.664892 10.258628 4.339058 20 6 0 2.680406 9.398556 4.454138 21 6 0 3.101014 7.551067 6.299563 22 6 0 2.320397 6.882294 7.360391 23 6 0 1.044130 5.475853 8.866456 24 6 0 1.333826 6.725508 9.339860 25 6 0 0.939453 7.282826 10.648348 26 6 0 0.403347 6.470802 11.655526 27 6 0 0.027337 7.009758 12.875261 28 6 0 0.189819 8.380464 13.107083 29 6 0 0.730969 9.201223 12.111717 30 6 0 1.101437 8.651344 10.894531 31 6 0 -0.195855 8.943243 14.370033 32 1 0 4.204594 5.657325 0.387809 33 1 0 5.989665 8.831490 2.410326 34 1 0 0.851244 6.506394 4.679652 35 1 0 -0.454301 10.488427 4.687132 36 1 0 3.741125 8.326444 6.707710 37 1 0 0.481538 4.685514 9.341240 38 1 0 0.286054 5.404501 11.497185 39 1 0 -0.385549 6.374012 13.650072 40 1 0 0.857409 10.262420 12.293621 41 1 0 1.521056 9.280568 10.118886 42 1 0 5.341338 8.145106 4.804006 43 1 0 5.601826 6.392035 4.932339 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.204053 0.000000 3 F 5.964337 5.292314 0.000000 4 O 2.854496 4.933918 4.232000 0.000000 5 H 3.745117 5.104477 4.334816 0.977917 0.000000 6 N 7.612012 7.021798 4.034558 4.815211 4.104780 7 N 5.596227 6.002744 4.018384 2.742883 1.924843 8 N 5.649553 6.195450 2.981046 2.948234 2.507542 9 N 2.566316 5.585973 5.311428 4.210922 5.164029 10 N 9.355681 11.598580 12.217574 11.763665 12.728749 11 C 6.848650 6.514754 4.475598 4.012963 3.153744 12 C 6.916667 6.800963 3.013202 4.248056 3.756278 13 C 4.689358 6.145513 2.789855 2.416799 2.489077 14 C 3.361198 4.916747 2.990704 1.376284 1.906066 15 C 3.715960 3.693173 2.420557 2.488234 2.935189 16 C 3.601058 2.338417 3.605837 2.808742 3.154517 17 C 4.698848 1.342407 3.993541 4.136338 4.378274 18 C 5.608411 2.405197 3.562428 5.051314 5.331018 19 C 5.812066 3.584101 2.341496 4.868412 5.123617 20 C 5.119514 4.061591 1.350567 3.804924 4.062293 21 C 2.868918 4.864734 3.252309 2.400292 3.206103 22 C 1.742602 5.003375 4.667263 2.913132 3.869771 23 C 1.714630 5.986718 7.055807 4.523121 5.441056 24 C 2.542987 6.107672 6.634261 4.952249 5.916326 25 C 3.989637 7.098174 7.672141 6.408789 7.374689 26 C 4.706477 8.060662 9.018501 7.374268 8.331485 27 C 6.081683 9.112605 10.053118 8.708651 9.671037 28 C 6.767408 9.314447 9.923438 9.180158 10.146019 29 C 6.299622 8.505898 8.723631 8.433628 9.385961 30 C 4.982920 7.369667 7.515900 7.048550 7.999979 31 C 8.198470 10.560025 11.175988 10.608391 11.573838 32 H 7.360600 6.779908 5.439377 4.591880 3.648237 33 H 7.421578 7.285908 2.759450 4.939690 4.600825 34 H 3.022028 2.592190 4.483345 2.429870 2.781073 35 H 6.231198 2.672190 4.491617 6.023296 6.351371 36 H 3.734854 5.608781 3.039394 3.327278 4.057638 37 H 2.446449 6.583746 8.092461 5.294197 6.157732 38 H 4.433837 8.163575 9.370976 7.229274 8.159247 39 H 6.779070 9.924495 11.073677 9.500573 10.453134 40 H 7.123303 8.915425 8.851217 9.049921 9.981622 41 H 4.918787 6.874436 6.579075 6.601325 7.521271 42 H 5.275783 6.505562 2.260653 3.352523 3.523882 43 H 4.703044 6.973806 3.833542 2.599857 2.704567 6 7 8 9 10 6 N 0.000000 7 N 2.252312 0.000000 8 N 2.186808 1.354667 0.000000 9 N 8.184120 6.621730 6.151231 0.000000 10 N 15.681161 14.238677 13.681844 7.618391 0.000000 11 C 1.354677 1.321081 2.090535 7.813738 15.413266 12 C 1.322468 2.200077 1.340689 7.195936 14.604137 13 C 3.609881 2.432702 1.452894 4.911352 12.369077 14 C 4.481146 2.871833 2.438677 3.779773 11.382590 15 C 4.926738 3.738743 3.287655 3.586660 10.941941 16 C 5.550115 4.224239 4.206895 3.991335 11.060499 17 C 6.150508 5.186755 5.149502 4.761889 11.237392 18 C 6.428538 5.862225 5.524207 5.009357 11.059199 19 C 5.680512 5.366257 4.757081 4.977226 11.295867 20 C 4.769404 4.270424 3.539604 4.481146 11.391598 21 C 5.780546 4.333634 3.761863 2.408440 9.953787 22 C 7.085793 5.394752 5.047689 1.301468 8.877383 23 C 9.194194 7.255921 7.183800 2.306863 7.768662 24 C 9.301902 7.567637 7.257860 1.376944 6.866002 25 C 10.628936 8.981071 8.587003 2.459193 5.390257 26 C 11.807173 10.040018 9.744821 3.736944 4.831835 27 C 13.040882 11.342273 10.981964 4.876445 3.509251 28 C 13.214951 11.691968 11.193954 5.074487 2.595237 29 C 12.181836 10.805318 10.209595 4.228917 3.510463 30 C 10.855503 9.431932 8.869709 2.845386 4.833230 31 C 14.573437 13.098184 12.564610 6.476473 1.159791 32 H 2.150475 2.100291 3.131220 8.565093 16.164063 33 H 2.150119 3.228136 2.129111 7.343420 14.526558 34 H 5.853155 4.201943 4.460161 4.102125 11.177177 35 H 7.467821 6.944438 6.606720 5.430422 10.759003 36 H 6.030870 4.880495 4.037379 2.570274 9.725773 37 H 10.054606 8.034041 8.076843 3.349662 7.731543 38 H 11.850383 9.953019 9.787395 4.090935 5.633238 39 H 13.950851 12.179307 11.880592 5.838995 3.490920 40 H 12.497863 11.280333 10.588979 4.861903 3.493139 41 H 10.078916 8.807544 8.150669 2.478403 5.649738 42 H 3.933201 3.307507 2.068397 4.962374 12.159504 43 H 4.154972 2.793118 2.085034 5.130841 12.479287 11 12 13 14 15 11 C 0.000000 12 C 2.092157 0.000000 13 C 3.480992 2.537416 0.000000 14 C 4.057264 3.614916 1.517757 0.000000 15 C 4.662064 4.124702 2.691158 1.570675 0.000000 16 C 5.049751 5.043652 3.894454 2.590598 1.479810 17 C 5.782957 5.747702 4.992598 3.828020 2.451824 18 C 6.360130 5.892270 5.311079 4.373044 2.813282 19 C 5.837715 4.978918 4.516246 3.893477 2.433460 20 C 4.889041 3.912976 3.184986 2.686302 1.470033 21 C 5.479287 4.794450 2.598792 1.469545 1.584042 22 C 6.612168 6.178160 3.885777 2.621242 2.680535 23 C 8.507222 8.408627 6.088447 4.794684 4.887632 24 C 8.798068 8.382198 6.045967 4.836342 4.719550 25 C 10.197233 9.653531 7.328612 6.190761 5.947887 26 C 11.284965 10.870361 8.493509 7.334538 7.187548 27 C 12.576127 12.063386 9.702457 8.585472 8.355016 28 C 12.883720 12.173563 9.895916 8.853012 8.476709 29 C 11.951651 11.107640 8.922919 7.939286 7.462699 30 C 10.587713 9.804366 7.595578 6.570094 6.132497 31 C 14.279877 13.510302 11.257002 10.248045 9.831926 32 H 1.080203 3.136215 4.463175 4.873823 5.430871 33 H 3.150207 1.079563 2.876742 4.063638 4.431573 34 H 5.116958 5.456674 4.160556 2.759522 2.219744 35 H 7.421032 6.943052 6.348356 5.372657 3.805401 36 H 5.952798 4.892977 2.757005 2.178428 2.211829 37 H 9.280727 9.332501 7.031593 5.735942 5.864771 38 H 11.217749 10.982132 8.579937 7.388736 7.383745 39 H 13.428858 12.998977 10.608267 9.477515 9.304221 40 H 12.376015 11.388676 9.316540 8.419477 7.843655 41 H 9.910762 8.999259 6.899675 5.948122 5.403838 42 H 4.145439 2.666264 1.086398 2.176397 2.905370 43 H 3.904055 3.175186 1.093002 2.120649 3.560883 16 17 18 19 20 16 C 0.000000 17 C 1.346398 0.000000 18 C 2.412867 1.449185 0.000000 19 C 2.772648 2.381070 1.350115 0.000000 20 C 2.440518 2.730527 2.350618 1.335753 0.000000 21 C 2.639631 3.732604 4.054859 3.638257 2.644943 22 C 3.100824 4.135034 4.640604 4.577966 3.861022 23 C 4.748716 5.590525 6.309120 6.614954 6.126463 24 C 4.819469 5.536561 5.946602 6.131930 5.729638 25 C 6.056361 6.587566 6.803208 7.013473 6.773144 26 C 7.171301 7.702908 8.028469 8.334856 8.100416 27 C 8.360257 8.780069 8.970090 9.279197 9.146609 28 C 8.592836 8.894669 8.856752 9.087442 9.061622 29 C 7.696727 7.958051 7.771260 7.899655 7.904288 30 C 6.388328 6.754544 6.668376 6.773114 6.673091 31 C 9.949657 10.175258 10.051719 10.286548 10.334658 32 H 5.578562 6.238133 6.942949 6.575291 5.731927 33 H 5.522819 6.137566 6.035505 4.945745 3.930639 34 H 1.082034 2.111733 3.398043 3.854515 3.429474 35 H 3.307181 2.186109 1.088457 2.159848 3.326935 36 H 3.478972 4.385698 4.370472 3.695212 2.711667 37 H 5.577223 6.363909 7.170049 7.581672 7.136635 38 H 7.269962 7.892112 8.398979 8.757998 8.443336 39 H 9.244632 9.674372 9.935620 10.295122 10.154465 40 H 8.157261 8.315679 7.942225 7.995443 8.094879 41 H 5.797342 6.124646 5.883881 5.863762 5.783372 42 H 4.304748 5.247009 5.269367 4.266076 2.962111 43 H 4.680927 5.880312 6.294739 5.549953 4.219306 21 22 23 24 25 21 C 0.000000 22 C 1.477152 0.000000 23 C 3.889245 2.423874 0.000000 24 C 3.612189 2.217251 1.367359 0.000000 25 C 4.863767 3.588606 2.539930 1.475897 0.000000 26 C 6.093498 4.721503 3.029759 2.508580 1.400429 27 C 7.278757 5.973957 4.411037 3.779784 2.421913 28 C 7.450187 6.309386 5.210521 4.270784 2.795020 29 C 6.490089 5.520762 4.950572 3.765075 2.421810 30 C 5.130560 4.135885 3.768304 2.485931 1.399889 31 C 8.828362 7.727490 6.621911 5.706217 4.230466 32 H 6.304997 7.325821 9.050355 9.461583 10.889539 33 H 5.010983 6.462665 8.797740 8.609904 9.786113 34 H 2.962586 3.079947 4.316080 4.690249 6.019631 35 H 4.885518 5.277259 6.696114 6.245386 6.910465 36 H 1.085143 2.128387 4.478821 3.909770 4.946426 37 H 4.932023 3.482959 1.080076 2.210875 2.943509 38 H 6.288642 4.841021 2.738705 2.738053 2.162304 39 H 8.220192 6.865900 5.072835 4.653786 3.404691 40 H 6.950822 6.156488 5.889953 4.632648 3.404650 41 H 4.480477 3.741652 4.033844 2.677736 2.146990 42 H 2.758373 4.154020 6.488020 6.216863 7.367255 43 H 3.076804 4.111395 6.090095 6.144369 7.429939 26 27 28 29 30 26 C 0.000000 27 C 1.385500 0.000000 28 C 2.408199 1.399635 0.000000 29 C 2.787588 2.424999 1.399015 0.000000 30 C 2.412718 2.787792 2.408279 1.386057 0.000000 31 C 3.720289 2.454083 1.435446 2.454699 3.721193 32 H 11.919425 13.236881 13.613003 12.730880 11.357154 33 H 11.056832 12.181253 12.176299 11.041176 9.793312 34 H 6.990329 8.252284 8.658592 7.906463 6.579372 35 H 8.089215 8.909465 8.703676 7.627990 6.657853 36 H 6.250205 7.318782 7.318926 6.247365 4.960140 37 H 2.923916 4.254140 5.283874 5.303714 4.304044 38 H 1.084356 2.131403 3.384877 3.871783 3.401475 39 H 2.147077 1.083965 2.156788 3.406798 3.871740 40 H 3.871654 3.406925 2.156191 1.084074 2.147689 41 H 3.391950 3.871095 3.392890 2.145206 1.083341 42 H 8.609900 9.729994 9.774182 8.704799 7.438248 43 H 8.498920 9.723503 10.003505 9.119224 7.804211 31 32 33 34 35 31 C 0.000000 32 H 15.022110 0.000000 33 H 13.465056 4.165619 0.000000 34 H 10.046797 5.512331 6.079414 0.000000 35 H 9.808820 7.970511 7.032353 4.190596 0.000000 36 H 8.636634 6.876056 4.876321 3.972029 5.134054 37 H 6.623886 9.745230 9.775794 5.018235 7.497354 38 H 4.583469 11.782916 11.262612 6.929095 8.530607 39 H 2.674934 14.052427 13.153495 9.056247 9.862425 40 H 2.676020 13.196928 11.227961 8.490011 7.722068 41 H 4.597153 10.724884 8.921437 6.142472 5.904652 42 H 11.081804 5.194617 2.573160 4.781400 6.252539 43 H 11.366258 4.810906 3.530143 4.758672 7.315548 36 37 38 39 40 36 H 0.000000 37 H 5.551284 0.000000 38 H 6.588956 2.281064 0.000000 39 H 8.308900 4.708386 2.454777 0.000000 40 H 6.577706 6.321369 4.955819 4.301700 0.000000 41 H 4.180333 4.774919 4.295211 4.955046 2.476677 42 H 2.493522 7.494860 8.824140 10.685827 8.982369 43 H 3.218088 6.969073 8.504696 10.575815 9.574855 41 42 43 41 H 0.000000 42 H 6.643175 0.000000 43 H 7.203928 1.776959 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3249875 0.0642607 0.0618945 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.0051288007 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2862.9710078188 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ 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-94797.chk" B after Tr= -0.000070 0.000019 -0.000014 Rot= 1.000000 -0.000000 -0.000001 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36561243. Iteration 1 A*A^-1 deviation from unit magnitude is 4.66D-15 for 1125. Iteration 1 A*A^-1 deviation from orthogonality is 2.78D-15 for 1876 1314. Iteration 1 A^-1*A deviation from unit magnitude is 4.66D-15 for 1125. Iteration 1 A^-1*A deviation from orthogonality is 3.11D-15 for 1807 1314. Error on total polarization charges = 0.00838 SCF Done: E(RwB97XD) = -1754.31092692 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 0.000001546 -0.000000093 0.000000098 2 9 0.000000270 -0.000002102 -0.000000197 3 9 -0.000000624 0.000001474 -0.000000356 4 8 0.000001447 0.000001336 -0.000000295 5 1 0.000001949 0.000000426 0.000000404 6 7 0.000000466 0.000001530 0.000001262 7 7 0.000000802 0.000001188 -0.000000219 8 7 0.000000791 0.000002084 0.000001082 9 7 0.000000014 0.000000156 -0.000000390 10 7 -0.000001785 -0.000001263 -0.000000136 11 6 0.000001035 0.000001236 -0.000000621 12 6 -0.000000042 0.000002864 -0.000000986 13 6 0.000001194 0.000001934 0.000000210 14 6 -0.000000586 -0.000000630 0.000000505 15 6 0.000000314 0.000000978 -0.000000374 16 6 0.000000452 -0.000001110 0.000000190 17 6 -0.000001171 -0.000001867 -0.000000076 18 6 -0.000001350 -0.000001259 -0.000000140 19 6 -0.000001670 -0.000000291 -0.000000082 20 6 -0.000002464 -0.000000719 0.000000180 21 6 0.000000802 0.000001044 -0.000000653 22 6 0.000000425 0.000000293 0.000000339 23 6 0.000001408 -0.000001274 0.000000381 24 6 0.000000263 -0.000000557 0.000000028 25 6 0.000000038 -0.000001015 -0.000000098 26 6 0.000000464 -0.000001220 0.000000268 27 6 0.000000073 -0.000001903 -0.000000235 28 6 -0.000000898 -0.000000610 0.000000137 29 6 -0.000001045 -0.000000593 -0.000000742 30 6 -0.000000877 0.000000196 0.000000175 31 6 -0.000001039 -0.000001511 -0.000000364 32 1 0.000001498 0.000001048 0.000000381 33 1 -0.000000709 0.000002280 0.000000216 34 1 0.000000881 -0.000000903 0.000000182 35 1 -0.000002037 -0.000002133 -0.000000511 36 1 -0.000000518 0.000000785 0.000000257 37 1 0.000001899 -0.000000850 0.000000173 38 1 0.000001347 -0.000000889 0.000000055 39 1 0.000000556 -0.000001384 -0.000000077 40 1 -0.000002131 -0.000000610 -0.000000206 41 1 -0.000001400 -0.000000348 -0.000000001 42 1 -0.000000212 0.000001884 0.000000005 43 1 0.000000622 0.000002402 0.000000232 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002864 RMS 0.000001047 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000928 RMS 0.000000215 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= 7.19D-11 DEPred=-1.04D-10 R=-6.92D-01 Trust test=-6.92D-01 RLast= 2.66D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 -1 -1 0 0 0 ITU= -1 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 -1 0 ITU= 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 ITU= 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 -1 -1 0 -1 -1 0 -1 ITU= -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 Eigenvalues --- 0.00195 0.00268 0.00362 0.00929 0.01138 Eigenvalues --- 0.01303 0.01569 0.01604 0.01701 0.01820 Eigenvalues --- 0.01871 0.01973 0.01987 0.02048 0.02102 Eigenvalues --- 0.02128 0.02143 0.02156 0.02164 0.02198 Eigenvalues --- 0.02212 0.02228 0.02255 0.02263 0.02398 Eigenvalues --- 0.02463 0.02530 0.02539 0.02596 0.02749 Eigenvalues --- 0.03247 0.03559 0.05040 0.05385 0.05679 Eigenvalues --- 0.05837 0.06234 0.06570 0.06964 0.07356 Eigenvalues --- 0.07879 0.08227 0.09216 0.10341 0.12240 Eigenvalues --- 0.13126 0.14904 0.15703 0.15863 0.15960 Eigenvalues --- 0.15990 0.16001 0.16009 0.16026 0.16125 Eigenvalues --- 0.16674 0.17751 0.19300 0.20688 0.20848 Eigenvalues --- 0.22012 0.22520 0.22805 0.22966 0.23836 Eigenvalues --- 0.24021 0.24293 0.24607 0.24696 0.25002 Eigenvalues --- 0.25122 0.25560 0.25598 0.26023 0.28044 Eigenvalues --- 0.29443 0.29775 0.30486 0.30931 0.32424 Eigenvalues --- 0.33228 0.34308 0.34362 0.34816 0.34988 Eigenvalues --- 0.35103 0.35186 0.35283 0.35385 0.35409 Eigenvalues --- 0.35418 0.35445 0.35627 0.35658 0.35792 Eigenvalues --- 0.36003 0.36247 0.36709 0.40462 0.42036 Eigenvalues --- 0.42406 0.42581 0.44140 0.45816 0.46414 Eigenvalues --- 0.46662 0.47845 0.48250 0.49077 0.50380 Eigenvalues --- 0.50676 0.51297 0.52017 0.52649 0.53152 Eigenvalues --- 0.55088 0.55908 0.56858 0.58181 0.61250 Eigenvalues --- 0.64668 0.68080 1.28288 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 106 105 104 103 102 101 100 99 98 97 RFO step: Lambda=-5.29008524D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.51343 0.48657 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00005027 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29304 0.00000 0.00000 0.00000 0.00000 3.29304 R2 3.24018 0.00000 0.00000 0.00000 0.00000 3.24018 R3 2.53678 -0.00000 -0.00000 -0.00000 -0.00000 2.53678 R4 2.55220 0.00000 0.00000 0.00000 0.00000 2.55221 R5 1.84800 -0.00000 0.00000 0.00000 0.00000 1.84800 R6 2.60080 -0.00000 -0.00000 -0.00000 -0.00000 2.60080 R7 2.55997 -0.00000 -0.00000 -0.00000 -0.00000 2.55997 R8 2.49910 -0.00000 -0.00000 -0.00000 -0.00000 2.49910 R9 2.55995 0.00000 0.00000 0.00000 0.00000 2.55995 R10 2.49648 0.00000 -0.00000 -0.00000 -0.00000 2.49648 R11 2.53354 0.00000 0.00000 0.00000 0.00000 2.53354 R12 2.74557 -0.00000 -0.00000 -0.00000 -0.00000 2.74557 R13 2.45942 -0.00000 -0.00000 -0.00000 -0.00000 2.45942 R14 2.60205 0.00000 0.00000 0.00000 0.00000 2.60205 R15 2.19169 0.00000 0.00000 0.00000 0.00000 2.19169 R16 2.04129 -0.00000 -0.00000 -0.00000 -0.00000 2.04129 R17 2.04008 -0.00000 -0.00000 -0.00000 -0.00000 2.04008 R18 2.86814 0.00000 0.00000 0.00000 0.00000 2.86815 R19 2.05300 -0.00000 -0.00000 -0.00000 -0.00000 2.05300 R20 2.06547 -0.00000 -0.00000 -0.00000 -0.00000 2.06547 R21 2.96815 0.00000 0.00001 0.00000 0.00001 2.96815 R22 2.77704 -0.00000 -0.00000 -0.00000 -0.00000 2.77704 R23 2.79643 -0.00000 -0.00000 0.00000 -0.00000 2.79643 R24 2.77796 -0.00000 -0.00000 -0.00000 -0.00000 2.77796 R25 2.99341 0.00000 -0.00000 0.00000 0.00000 2.99341 R26 2.54432 0.00000 0.00000 0.00000 0.00000 2.54433 R27 2.04475 -0.00000 -0.00000 -0.00000 -0.00000 2.04475 R28 2.73856 -0.00000 -0.00000 0.00000 -0.00000 2.73856 R29 2.55135 0.00000 0.00000 -0.00000 0.00000 2.55135 R30 2.05688 -0.00000 0.00000 -0.00000 0.00000 2.05689 R31 2.52421 0.00000 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D91 0.00884 0.00000 0.00000 0.00000 0.00000 0.00884 D92 -3.12024 -0.00000 0.00000 0.00000 0.00000 -3.12023 D93 3.13426 -0.00000 -0.00000 0.00000 -0.00000 3.13425 D94 -0.00631 -0.00000 -0.00000 0.00000 -0.00000 -0.00632 D95 -0.00688 -0.00000 -0.00000 0.00000 -0.00000 -0.00689 D96 3.13573 0.00000 -0.00000 -0.00000 -0.00000 3.13573 D97 -0.00477 -0.00000 -0.00000 -0.00000 -0.00000 -0.00478 D98 -3.14010 -0.00000 -0.00000 0.00000 -0.00000 -3.14010 D99 3.12451 0.00000 -0.00000 -0.00000 -0.00000 3.12451 D100 -0.01082 0.00000 -0.00000 -0.00000 -0.00000 -0.01082 D101 -0.00135 -0.00000 -0.00000 0.00000 -0.00000 -0.00135 D102 -3.13954 -0.00000 -0.00000 0.00000 -0.00000 -3.13954 D103 3.13399 0.00000 -0.00000 -0.00000 -0.00000 3.13399 D104 -0.00419 -0.00000 -0.00000 0.00000 -0.00000 -0.00420 D105 0.00328 0.00000 0.00000 -0.00000 0.00000 0.00328 D106 -3.14003 -0.00000 0.00000 -0.00000 -0.00000 -3.14003 D107 3.14146 0.00000 0.00000 -0.00000 0.00000 3.14146 D108 -0.00185 0.00000 0.00000 -0.00000 0.00000 -0.00185 D109 0.00090 -0.00000 0.00000 -0.00000 0.00000 0.00090 D110 3.14146 -0.00000 -0.00000 0.00000 -0.00000 3.14146 D111 -3.13897 0.00000 0.00000 0.00000 0.00000 -3.13897 D112 0.00159 -0.00000 0.00000 0.00000 0.00000 0.00159 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000221 0.000006 NO RMS Displacement 0.000050 0.000004 NO Predicted change in Energy=-8.322155D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.698594 5.255635 7.297011 2 9 0 -1.098363 8.020876 3.889227 3 9 0 3.916372 9.708285 4.006307 4 8 0 3.114784 5.639123 4.848443 5 1 0 3.293439 5.419489 3.912406 6 7 0 5.245605 7.458497 0.932361 7 7 0 4.379213 6.033978 2.446631 8 7 0 4.970336 7.082080 3.068868 9 7 0 2.057532 7.509891 8.469816 10 7 0 -0.507648 9.397669 15.390512 11 6 0 4.568189 6.309362 1.168466 12 6 0 5.475841 7.918183 2.150802 13 6 0 4.955339 7.170377 4.518999 14 6 0 3.553378 6.928343 5.047691 15 6 0 2.441465 8.032687 4.942315 16 6 0 1.081344 7.560696 4.600076 17 6 0 0.135984 8.437688 4.212815 18 6 0 0.376357 9.857407 4.376377 19 6 0 1.664936 10.258640 4.339092 20 6 0 2.680441 9.398554 4.454165 21 6 0 3.101057 7.551044 6.299573 22 6 0 2.320438 6.882274 7.360403 23 6 0 1.044183 5.475829 8.866476 24 6 0 1.333854 6.725495 9.339866 25 6 0 0.939458 7.282821 10.648343 26 6 0 0.403381 6.470795 11.655535 27 6 0 0.027345 7.009759 12.875257 28 6 0 0.189772 8.380476 13.107054 29 6 0 0.730895 9.201238 12.111675 30 6 0 1.101389 8.651351 10.894502 31 6 0 -0.195930 8.943264 14.369991 32 1 0 4.204500 5.657364 0.387782 33 1 0 5.989651 8.831482 2.410306 34 1 0 0.851249 6.506414 4.679713 35 1 0 -0.454255 10.488460 4.687170 36 1 0 3.741187 8.326405 6.707720 37 1 0 0.481596 4.685490 9.341265 38 1 0 0.286132 5.404486 11.497213 39 1 0 -0.385519 6.374012 13.650080 40 1 0 0.857292 10.262444 12.293559 41 1 0 1.520986 9.280577 10.118846 42 1 0 5.341367 8.145068 4.803994 43 1 0 5.601831 6.391990 4.932295 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.204087 0.000000 3 F 5.964341 5.292318 0.000000 4 O 2.854496 4.933909 4.231999 0.000000 5 H 3.745121 5.104477 4.334816 0.977917 0.000000 6 N 7.612008 7.021771 4.034544 4.815207 4.104775 7 N 5.596224 6.002723 4.018376 2.742880 1.924837 8 N 5.649548 6.195437 2.981037 2.948234 2.507538 9 N 2.566316 5.585927 5.311415 4.210926 5.164033 10 N 9.355678 11.598451 12.217551 11.763669 12.728751 11 C 6.848648 6.514724 4.475587 4.012958 3.153738 12 C 6.916663 6.800943 3.013188 4.248055 3.756275 13 C 4.689347 6.145508 2.789853 2.416798 2.489071 14 C 3.361193 4.916743 2.990706 1.376282 1.906064 15 C 3.715975 3.693173 2.420555 2.488237 2.935197 16 C 3.601078 2.338417 3.605840 2.808738 3.154525 17 C 4.698880 1.342406 3.993544 4.136331 4.378275 18 C 5.608450 2.405194 3.562428 5.051311 5.331018 19 C 5.812097 3.584102 2.341496 4.868412 5.123619 20 C 5.119529 4.061590 1.350569 3.804922 4.062294 21 C 2.868918 4.864735 3.252306 2.400294 3.206105 22 C 1.742603 5.003367 4.667259 2.913135 3.869775 23 C 1.714631 5.986717 7.055806 4.523123 5.441060 24 C 2.542986 6.107632 6.634251 4.952252 5.916329 25 C 3.989636 7.098106 7.672127 6.408793 7.374692 26 C 4.706476 8.060616 9.018489 7.374272 8.331490 27 C 6.081682 9.112537 10.053102 8.708655 9.671041 28 C 6.767405 9.314341 9.923418 9.180162 10.146022 29 C 6.299620 8.505769 8.723609 8.433631 9.385962 30 C 4.982919 7.369551 7.515881 7.048553 7.999980 31 C 8.198467 10.559905 11.175966 10.608395 11.573840 32 H 7.360598 6.779872 5.439365 4.591874 3.648231 33 H 7.421573 7.285893 2.759436 4.939689 4.600822 34 H 3.022034 2.592191 4.483351 2.429867 2.781089 35 H 6.231250 2.672182 4.491618 6.023298 6.351373 36 H 3.734847 5.608788 3.039393 3.327278 4.057637 37 H 2.446451 6.583753 8.092461 5.294199 6.157737 38 H 4.433835 8.163564 9.370966 7.229278 8.159253 39 H 6.779068 9.924443 11.073662 9.500579 10.453140 40 H 7.123301 8.915269 8.851193 9.049924 9.981621 41 H 4.918786 6.874299 6.579053 6.601328 7.521269 42 H 5.275771 6.505563 2.260655 3.352522 3.523878 43 H 4.703025 6.973798 3.833541 2.599854 2.704552 6 7 8 9 10 6 N 0.000000 7 N 2.252311 0.000000 8 N 2.186807 1.354668 0.000000 9 N 8.184111 6.621728 6.151234 0.000000 10 N 15.681149 14.238676 13.681856 7.618392 0.000000 11 C 1.354677 1.321081 2.090537 7.813730 15.413253 12 C 1.322467 2.200077 1.340690 7.195934 14.604141 13 C 3.609881 2.432701 1.452894 4.911365 12.369109 14 C 4.481142 2.871830 2.438677 3.779774 11.382594 15 C 4.926726 3.738736 3.287650 3.586639 10.941904 16 C 5.550104 4.224232 4.206891 3.991292 11.060419 17 C 6.150481 5.186734 5.149490 4.761850 11.237293 18 C 6.428498 5.862199 5.524188 5.009333 11.059114 19 C 5.680476 5.366235 4.757065 4.977211 11.295808 20 C 4.769381 4.270410 3.539594 4.481129 11.391558 21 C 5.780538 4.333629 3.761859 2.408442 9.953791 22 C 7.085786 5.394749 5.047688 1.301468 8.877383 23 C 9.194188 7.255919 7.183800 2.306865 7.768658 24 C 9.301894 7.567635 7.257863 1.376944 6.866000 25 C 10.628926 8.981069 8.587009 2.459193 5.390256 26 C 11.807165 10.040018 9.744824 3.736943 4.831834 27 C 13.040873 11.342273 10.981970 4.876444 3.509250 28 C 13.214940 11.691967 11.193963 5.074488 2.595237 29 C 12.181823 10.805315 10.209606 4.228919 3.510462 30 C 10.855490 9.431929 8.869718 2.845389 4.833229 31 C 14.573425 13.098183 12.564620 6.476474 1.159791 32 H 2.150476 2.100290 3.131221 8.565080 16.164038 33 H 2.150119 3.228136 2.129111 7.343421 14.526570 34 H 5.853160 4.201949 4.460167 4.102068 11.177082 35 H 7.467776 6.944411 6.606702 5.430410 10.758913 36 H 6.030863 4.880490 4.037374 2.570286 9.725795 37 H 10.054602 8.034041 8.076843 3.349663 7.731535 38 H 11.850377 9.953020 9.787394 4.090931 5.633238 39 H 13.950843 12.179308 11.880597 5.838994 3.490920 40 H 12.497849 11.280330 10.588993 4.861907 3.493138 41 H 10.078902 8.807539 8.150680 2.478409 5.649737 42 H 3.933203 3.307507 2.068397 4.962386 12.159538 43 H 4.154974 2.793116 2.085035 5.130868 12.479348 11 12 13 14 15 11 C 0.000000 12 C 2.092158 0.000000 13 C 3.480992 2.537419 0.000000 14 C 4.057261 3.614915 1.517758 0.000000 15 C 4.662053 4.124693 2.691159 1.570678 0.000000 16 C 5.049740 5.043644 3.894452 2.590595 1.479809 17 C 5.782929 5.747682 4.992595 3.828018 2.451824 18 C 6.360091 5.892241 5.311077 4.373047 2.813283 19 C 5.837683 4.978890 4.516247 3.893482 2.433463 20 C 4.889021 3.912958 3.184987 2.686305 1.470032 21 C 5.479280 4.794444 2.598791 1.469544 1.584042 22 C 6.612163 6.178157 3.885780 2.621241 2.680531 23 C 8.507218 8.408624 6.088447 4.794682 4.887633 24 C 8.798061 8.382196 6.045977 4.836342 4.719535 25 C 10.197224 9.653531 7.328629 6.190762 5.947863 26 C 11.284959 10.870360 8.493520 7.334537 7.187532 27 C 12.576120 12.063386 9.702473 8.585473 8.354994 28 C 12.883708 12.173566 9.895941 8.853015 8.476676 29 C 11.951636 11.107643 8.922951 7.939291 7.462659 30 C 10.587699 9.804369 7.595607 6.570099 6.132460 31 C 14.279864 13.510305 11.257031 10.248048 9.831890 32 H 1.080203 3.136216 4.463174 4.873817 5.430858 33 H 3.150208 1.079563 2.876744 4.063639 4.431565 34 H 5.116965 5.456678 4.160556 2.759516 2.219743 35 H 7.420989 6.943020 6.348359 5.372665 3.805406 36 H 5.952791 4.892971 2.757003 2.178427 2.211832 37 H 9.280724 9.332499 7.031592 5.735940 5.864774 38 H 11.217746 10.982128 8.579938 7.388733 7.383738 39 H 13.428852 12.998976 10.608279 9.477515 9.304203 40 H 12.375997 11.388682 9.316579 8.419484 7.843609 41 H 9.910745 8.999262 6.899711 5.948129 5.403793 42 H 4.145441 2.666268 1.086398 2.176399 2.905373 43 H 3.904056 3.175192 1.093001 2.120648 3.560884 16 17 18 19 20 16 C 0.000000 17 C 1.346399 0.000000 18 C 2.412867 1.449184 0.000000 19 C 2.772651 2.381073 1.350116 0.000000 20 C 2.440517 2.730526 2.350616 1.335754 0.000000 21 C 2.639626 3.732607 4.054871 3.638269 2.644946 22 C 3.100809 4.135028 4.640611 4.577974 3.861021 23 C 4.748707 5.590527 6.309136 6.614969 6.126467 24 C 4.819433 5.536529 5.946587 6.131922 5.729626 25 C 6.056309 6.587512 6.803171 7.013449 6.773122 26 C 7.171263 7.702873 8.028450 8.334844 8.100401 27 C 8.360208 8.780017 8.970055 9.279173 9.146587 28 C 8.592765 8.894586 8.856685 9.087396 9.061589 29 C 7.696643 7.957947 7.771171 7.899593 7.904247 30 C 6.388249 6.754450 6.668298 6.773061 6.673054 31 C 9.949581 10.175166 10.051641 10.286494 10.334621 32 H 5.578548 6.238100 6.942904 6.575254 5.731905 33 H 5.522813 6.137550 6.035480 4.945721 3.930624 34 H 1.082034 2.111733 3.398042 3.854518 3.429474 35 H 3.307181 2.186107 1.088457 2.159849 3.326936 36 H 3.478971 4.385707 4.370493 3.695233 2.711677 37 H 5.577220 6.363917 7.170071 7.581690 7.136640 38 H 7.269945 7.892104 8.398985 8.758002 8.443329 39 H 9.244591 9.674332 9.935596 10.295105 10.154447 40 H 8.157164 8.315555 7.942112 7.995364 8.094830 41 H 5.797249 6.124532 5.883779 5.863692 5.783326 42 H 4.304750 5.247012 5.269372 4.266083 2.962117 43 H 4.680923 5.880307 6.294738 5.549956 4.219308 21 22 23 24 25 21 C 0.000000 22 C 1.477153 0.000000 23 C 3.889247 2.423875 0.000000 24 C 3.612191 2.217251 1.367359 0.000000 25 C 4.863770 3.588606 2.539929 1.475897 0.000000 26 C 6.093499 4.721502 3.029758 2.508580 1.400429 27 C 7.278758 5.973955 4.411035 3.779783 2.421913 28 C 7.450190 6.309385 5.210518 4.270783 2.795020 29 C 6.490095 5.520763 4.950570 3.765075 2.421810 30 C 5.130567 4.135887 3.768302 2.485931 1.399889 31 C 8.828366 7.727490 6.621907 5.706215 4.230465 32 H 6.304988 7.325813 9.050348 9.461571 10.889523 33 H 5.010978 6.462662 8.797738 8.609904 9.786116 34 H 2.962572 3.079916 4.316052 4.690195 6.019563 35 H 4.885539 5.277278 6.696146 6.245384 6.910437 36 H 1.085143 2.128389 4.478822 3.909778 4.946440 37 H 4.932025 3.482960 1.080076 2.210874 2.943505 38 H 6.288638 4.841017 2.738705 2.738052 2.162304 39 H 8.220192 6.865898 5.072834 4.653786 3.404691 40 H 6.950830 6.156490 5.889950 4.632648 3.404650 41 H 4.480486 3.741655 4.033841 2.677736 2.146991 42 H 2.758371 4.154021 6.488019 6.216872 7.367272 43 H 3.076804 4.111402 6.090097 6.144390 7.429973 26 27 28 29 30 26 C 0.000000 27 C 1.385499 0.000000 28 C 2.408199 1.399635 0.000000 29 C 2.787589 2.425000 1.399015 0.000000 30 C 2.412719 2.787793 2.408279 1.386057 0.000000 31 C 3.720289 2.454083 1.435446 2.454699 3.721193 32 H 11.919414 13.236866 13.612981 12.730854 11.357130 33 H 11.056832 12.181256 12.176306 11.041187 9.793321 34 H 6.990275 8.252219 8.658507 7.906366 6.579279 35 H 8.089207 8.909437 8.703609 7.627896 6.657774 36 H 6.250209 7.318791 7.318945 6.247393 4.960168 37 H 2.923915 4.254136 5.283867 5.303707 4.304038 38 H 1.084356 2.131403 3.384877 3.871783 3.401476 39 H 2.147077 1.083965 2.156788 3.406799 3.871741 40 H 3.871655 3.406926 2.156191 1.084074 2.147689 41 H 3.391951 3.871096 3.392890 2.145205 1.083341 42 H 8.609908 9.730008 9.774209 8.704835 7.438281 43 H 8.498944 9.723537 10.003556 9.119286 7.804268 31 32 33 34 35 31 C 0.000000 32 H 15.022086 0.000000 33 H 13.465065 4.165620 0.000000 34 H 10.046706 5.512336 6.079418 0.000000 35 H 9.808740 7.970459 7.032326 4.190595 0.000000 36 H 8.636655 6.876049 4.876316 3.972017 5.134086 37 H 6.623878 9.745225 9.775792 5.018214 7.497391 38 H 4.583469 11.782911 11.262607 6.929062 8.530630 39 H 2.674934 14.052416 13.153496 9.056191 9.862411 40 H 2.676019 13.196897 11.227977 8.489903 7.721942 41 H 4.597153 10.724855 8.921449 6.142368 5.904545 42 H 11.081836 5.194618 2.573165 4.781401 6.252550 43 H 11.366315 4.810905 3.530150 4.758667 7.315554 36 37 38 39 40 36 H 0.000000 37 H 5.551284 0.000000 38 H 6.588950 2.281069 0.000000 39 H 8.308905 4.708384 2.454777 0.000000 40 H 6.577743 6.321361 4.955820 4.301701 0.000000 41 H 4.180373 4.774912 4.295211 4.955047 2.476678 42 H 2.493518 7.494857 8.824136 10.685837 8.982417 43 H 3.218088 6.969071 8.504702 10.575842 9.574929 41 42 43 41 H 0.000000 42 H 6.643218 0.000000 43 H 7.203994 1.776959 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3249900 0.0642610 0.0618946 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.0070139693 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2862.9728929386 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ 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-94797.chk" B after Tr= 0.000024 -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= 36561243. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1234. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 2855 1462. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 816. Iteration 1 A^-1*A deviation from orthogonality is 1.94D-15 for 2255 2164. Error on total polarization charges = 0.00838 SCF Done: E(RwB97XD) = -1754.31092692 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 0.000001584 -0.000000340 0.000000075 2 9 -0.000000223 -0.000002469 -0.000000160 3 9 -0.000001288 0.000001100 -0.000000032 4 8 0.000001459 0.000000608 0.000000081 5 1 0.000001657 0.000000572 0.000000172 6 7 0.000000348 0.000001836 0.000000114 7 7 0.000001249 0.000001315 0.000000182 8 7 0.000000397 0.000001807 0.000000124 9 7 0.000000007 -0.000000030 -0.000000027 10 7 -0.000001625 -0.000001419 -0.000000290 11 6 0.000001063 0.000001445 0.000000183 12 6 0.000000138 0.000001937 0.000000168 13 6 0.000000427 0.000001826 0.000000187 14 6 0.000000387 0.000000769 0.000000040 15 6 -0.000000154 0.000000132 0.000000175 16 6 0.000000099 -0.000000869 -0.000000020 17 6 -0.000000355 -0.000001574 -0.000000216 18 6 -0.000001529 -0.000001366 -0.000000287 19 6 -0.000001808 -0.000000525 -0.000000183 20 6 -0.000001191 0.000000253 -0.000000066 21 6 0.000000104 0.000000621 0.000000025 22 6 0.000000445 0.000000192 0.000000117 23 6 0.000001450 -0.000000662 0.000000073 24 6 0.000000483 -0.000000408 -0.000000000 25 6 0.000000069 -0.000000615 -0.000000024 26 6 0.000000602 -0.000000941 -0.000000057 27 6 0.000000134 -0.000001191 -0.000000070 28 6 -0.000000795 -0.000001078 -0.000000227 29 6 -0.000001314 -0.000000695 -0.000000147 30 6 -0.000000895 -0.000000640 -0.000000140 31 6 -0.000001304 -0.000001159 0.000000056 32 1 0.000001616 0.000001073 0.000000179 33 1 -0.000000711 0.000002452 0.000000100 34 1 0.000000838 -0.000001026 -0.000000000 35 1 -0.000001904 -0.000001965 -0.000000224 36 1 -0.000000481 0.000001082 0.000000054 37 1 0.000001909 -0.000001050 0.000000082 38 1 0.000001294 -0.000001065 0.000000027 39 1 0.000000525 -0.000001404 -0.000000030 40 1 -0.000002073 -0.000000615 -0.000000176 41 1 -0.000001296 -0.000000274 -0.000000124 42 1 -0.000000303 0.000002100 0.000000093 43 1 0.000000963 0.000002260 0.000000194 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002469 RMS 0.000000962 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 0.000000058 Search for a local minimum. Step number 107 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 8 9 10 11 12 13 14 15 16 17 18 19 20 21 107 DE= -8.28D-11 DEPred=-8.32D-11 R= 9.95D-01 Trust test= 9.95D-01 RLast= 1.44D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 0 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 -1 -1 0 0 ITU= 0 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 -1 ITU= 0 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 ITU= -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 -1 -1 0 -1 -1 0 ITU= -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 Eigenvalues --- 0.00179 0.00195 0.00380 0.00950 0.01143 Eigenvalues --- 0.01291 0.01547 0.01593 0.01688 0.01819 Eigenvalues --- 0.01869 0.01964 0.01991 0.02070 0.02104 Eigenvalues --- 0.02123 0.02146 0.02157 0.02165 0.02197 Eigenvalues --- 0.02212 0.02226 0.02256 0.02271 0.02397 Eigenvalues --- 0.02467 0.02530 0.02541 0.02588 0.02778 Eigenvalues --- 0.03224 0.03518 0.05024 0.05311 0.05689 Eigenvalues --- 0.05884 0.06265 0.06564 0.07154 0.07408 Eigenvalues --- 0.08009 0.08232 0.09240 0.10357 0.12284 Eigenvalues --- 0.13164 0.15219 0.15791 0.15869 0.15966 Eigenvalues --- 0.15991 0.16002 0.16010 0.16034 0.16126 Eigenvalues --- 0.16827 0.17843 0.19304 0.20612 0.20846 Eigenvalues --- 0.22005 0.22764 0.22769 0.22987 0.23814 Eigenvalues --- 0.24035 0.24303 0.24633 0.24755 0.25008 Eigenvalues --- 0.25150 0.25463 0.25625 0.26023 0.28197 Eigenvalues --- 0.29642 0.30000 0.30566 0.31038 0.32469 Eigenvalues --- 0.33210 0.34198 0.34430 0.34807 0.34990 Eigenvalues --- 0.35144 0.35196 0.35286 0.35388 0.35412 Eigenvalues --- 0.35417 0.35445 0.35617 0.35657 0.35792 Eigenvalues --- 0.36003 0.36255 0.36670 0.40522 0.42029 Eigenvalues --- 0.42404 0.42600 0.43927 0.45832 0.46632 Eigenvalues --- 0.46742 0.47891 0.48193 0.49140 0.50476 Eigenvalues --- 0.50986 0.51394 0.52092 0.52681 0.53352 Eigenvalues --- 0.55087 0.56112 0.56862 0.58192 0.61239 Eigenvalues --- 0.64682 0.68165 1.28402 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 107 106 105 104 103 102 101 100 99 98 RFO step: Lambda=-6.09858729D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 0.81420 0.18580 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002083 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29304 0.00000 -0.00000 -0.00000 -0.00000 3.29304 R2 3.24018 0.00000 -0.00000 0.00000 0.00000 3.24018 R3 2.53678 0.00000 0.00000 0.00000 0.00000 2.53678 R4 2.55221 0.00000 -0.00000 0.00000 -0.00000 2.55221 R5 1.84800 0.00000 -0.00000 -0.00000 -0.00000 1.84800 R6 2.60080 -0.00000 0.00000 -0.00000 0.00000 2.60080 R7 2.55997 -0.00000 0.00000 -0.00000 -0.00000 2.55997 R8 2.49910 -0.00000 0.00000 0.00000 0.00000 2.49910 R9 2.55995 -0.00000 -0.00000 -0.00000 -0.00000 2.55995 R10 2.49648 0.00000 0.00000 0.00000 0.00000 2.49648 R11 2.53354 -0.00000 -0.00000 -0.00000 -0.00000 2.53354 R12 2.74557 -0.00000 0.00000 0.00000 0.00000 2.74557 R13 2.45942 -0.00000 0.00000 -0.00000 0.00000 2.45942 R14 2.60205 -0.00000 -0.00000 -0.00000 -0.00000 2.60205 R15 2.19169 -0.00000 -0.00000 0.00000 -0.00000 2.19169 R16 2.04129 0.00000 0.00000 -0.00000 0.00000 2.04129 R17 2.04008 0.00000 0.00000 -0.00000 0.00000 2.04008 R18 2.86815 -0.00000 -0.00000 -0.00000 -0.00000 2.86815 R19 2.05300 -0.00000 0.00000 -0.00000 -0.00000 2.05300 R20 2.06547 0.00000 0.00000 -0.00000 0.00000 2.06547 R21 2.96815 -0.00000 -0.00000 0.00000 0.00000 2.96815 R22 2.77704 0.00000 0.00000 -0.00000 -0.00000 2.77704 R23 2.79643 0.00000 0.00000 -0.00000 -0.00000 2.79643 R24 2.77796 0.00000 0.00000 -0.00000 0.00000 2.77796 R25 2.99341 0.00000 -0.00000 -0.00000 -0.00000 2.99340 R26 2.54433 -0.00000 -0.00000 0.00000 0.00000 2.54433 R27 2.04475 -0.00000 0.00000 -0.00000 -0.00000 2.04475 R28 2.73856 -0.00000 0.00000 -0.00000 -0.00000 2.73856 R29 2.55135 0.00000 -0.00000 0.00000 0.00000 2.55135 R30 2.05689 -0.00000 -0.00000 0.00000 0.00000 2.05689 R31 2.52421 0.00000 -0.00000 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0.00884 0.00000 -0.00000 0.00000 -0.00000 0.00884 D92 -3.12023 -0.00000 -0.00000 -0.00000 -0.00000 -3.12024 D93 3.13425 -0.00000 0.00000 -0.00000 -0.00000 3.13425 D94 -0.00632 -0.00000 0.00000 -0.00000 -0.00000 -0.00632 D95 -0.00689 0.00000 0.00000 0.00000 0.00000 -0.00689 D96 3.13573 -0.00000 0.00000 0.00000 0.00000 3.13573 D97 -0.00478 -0.00000 0.00000 -0.00000 -0.00000 -0.00478 D98 -3.14010 -0.00000 0.00000 -0.00000 -0.00000 -3.14010 D99 3.12451 0.00000 0.00000 0.00000 0.00000 3.12451 D100 -0.01082 0.00000 0.00000 0.00000 0.00000 -0.01082 D101 -0.00135 0.00000 0.00000 -0.00000 0.00000 -0.00135 D102 -3.13954 -0.00000 0.00000 -0.00000 -0.00000 -3.13954 D103 3.13399 0.00000 0.00000 0.00000 0.00000 3.13399 D104 -0.00420 -0.00000 0.00000 0.00000 0.00000 -0.00420 D105 0.00328 0.00000 -0.00000 0.00000 0.00000 0.00328 D106 -3.14003 0.00000 0.00000 -0.00000 -0.00000 -3.14003 D107 3.14146 0.00000 -0.00000 0.00000 0.00000 3.14146 D108 -0.00185 0.00000 -0.00000 0.00000 0.00000 -0.00185 D109 0.00090 -0.00000 -0.00000 -0.00000 -0.00000 0.00090 D110 3.14146 -0.00000 0.00000 -0.00000 -0.00000 3.14146 D111 -3.13897 -0.00000 -0.00000 0.00000 -0.00000 -3.13897 D112 0.00159 0.00000 -0.00000 -0.00000 -0.00000 0.00159 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 0.000021 0.000004 NO Predicted change in Energy=-1.691036D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.698586 5.255635 7.297015 2 9 0 -1.098353 8.020844 3.889184 3 9 0 3.916375 9.708285 4.006332 4 8 0 3.114789 5.639120 4.848448 5 1 0 3.293439 5.419490 3.912409 6 7 0 5.245603 7.458521 0.932368 7 7 0 4.379197 6.033999 2.446628 8 7 0 4.970333 7.082090 3.068873 9 7 0 2.057534 7.509888 8.469822 10 7 0 -0.507636 9.397676 15.390518 11 6 0 4.568174 6.309391 1.168465 12 6 0 5.475846 7.918195 2.150813 13 6 0 4.955340 7.170377 4.519004 14 6 0 3.553379 6.928341 5.047697 15 6 0 2.441462 8.032682 4.942318 16 6 0 1.081347 7.560682 4.600068 17 6 0 0.135988 8.437665 4.212784 18 6 0 0.376351 9.857386 4.376337 19 6 0 1.664929 10.258628 4.339070 20 6 0 2.680436 9.398549 4.454166 21 6 0 3.101052 7.551042 6.299577 22 6 0 2.320435 6.882272 7.360408 23 6 0 1.044178 5.475829 8.866481 24 6 0 1.333854 6.725493 9.339872 25 6 0 0.939461 7.282821 10.648350 26 6 0 0.403364 6.470800 11.655535 27 6 0 0.027330 7.009765 12.875258 28 6 0 0.189781 8.380479 13.107061 29 6 0 0.730924 9.201236 12.111688 30 6 0 1.101415 8.651347 10.894515 31 6 0 -0.195920 8.943269 14.369997 32 1 0 4.204477 5.657404 0.387777 33 1 0 5.989665 8.831486 2.410322 34 1 0 0.851255 6.506400 4.679712 35 1 0 -0.454269 10.488438 4.687113 36 1 0 3.741179 8.326407 6.707722 37 1 0 0.481590 4.685491 9.341269 38 1 0 0.286096 5.404494 11.497208 39 1 0 -0.385550 6.374023 13.650075 40 1 0 0.857339 10.262438 12.293577 41 1 0 1.521026 9.280568 10.118864 42 1 0 5.341370 8.145065 4.804004 43 1 0 5.601830 6.391986 4.932294 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.204091 0.000000 3 F 5.964334 5.292322 0.000000 4 O 2.854500 4.933899 4.231998 0.000000 5 H 3.745124 5.104450 4.334817 0.977917 0.000000 6 N 7.612014 7.021734 4.034543 4.815213 4.104783 7 N 5.596229 6.002672 4.018366 2.742881 1.924839 8 N 5.649553 6.195411 2.981033 2.948236 2.507542 9 N 2.566316 5.585960 5.311401 4.210927 5.164033 10 N 9.355679 11.598504 12.217530 11.763671 12.728752 11 C 6.848654 6.514669 4.475579 4.012963 3.153745 12 C 6.916669 6.800924 3.013192 4.248060 3.756282 13 C 4.689352 6.145499 2.789850 2.416797 2.489072 14 C 3.361196 4.916739 2.990702 1.376283 1.906064 15 C 3.715973 3.693172 2.420555 2.488236 2.935191 16 C 3.601077 2.338417 3.605843 2.808733 3.154509 17 C 4.698884 1.342407 3.993547 4.136324 4.378253 18 C 5.608456 2.405194 3.562429 5.051307 5.330999 19 C 5.812101 3.584104 2.341495 4.868410 5.123606 20 C 5.119527 4.061591 1.350569 3.804921 4.062288 21 C 2.868918 4.864742 3.252294 2.400294 3.206103 22 C 1.742603 5.003384 4.667248 2.913137 3.869775 23 C 1.714631 5.986737 7.055795 4.523127 5.441063 24 C 2.542986 6.107664 6.634238 4.952255 5.916331 25 C 3.989637 7.098147 7.672111 6.408796 7.374693 26 C 4.706477 8.060645 9.018474 7.374276 8.331493 27 C 6.081683 9.112572 10.053085 8.708659 9.671044 28 C 6.767406 9.314391 9.923399 9.180164 10.146022 29 C 6.299620 8.505831 8.723588 8.433631 9.385961 30 C 4.982919 7.369611 7.515862 7.048553 7.999979 31 C 8.198468 10.559958 11.175946 10.608397 11.573841 32 H 7.360603 6.779801 5.439355 4.591878 3.648236 33 H 7.421579 7.285889 2.759449 4.939694 4.600829 34 H 3.022029 2.592190 4.483355 2.429862 2.781077 35 H 6.231260 2.672181 4.491618 6.023295 6.351355 36 H 3.734849 5.608796 3.039374 3.327278 4.057636 37 H 2.446450 6.583770 8.092451 5.294203 6.157740 38 H 4.433837 8.163578 9.370953 7.229285 8.159259 39 H 6.779070 9.924469 11.073646 9.500583 10.453144 40 H 7.123301 8.915341 8.851171 9.049923 9.981619 41 H 4.918785 6.874370 6.579033 6.601326 7.521266 42 H 5.275774 6.505564 2.260653 3.352522 3.523879 43 H 4.703033 6.973788 3.833538 2.599849 2.704549 6 7 8 9 10 6 N 0.000000 7 N 2.252311 0.000000 8 N 2.186807 1.354668 0.000000 9 N 8.184108 6.621724 6.151232 0.000000 10 N 15.681141 14.238671 13.681850 7.618391 0.000000 11 C 1.354677 1.321081 2.090536 7.813726 15.413246 12 C 1.322467 2.200077 1.340690 7.195933 14.604134 13 C 3.609881 2.432702 1.452894 4.911365 12.369106 14 C 4.481143 2.871825 2.438676 3.779774 11.382593 15 C 4.926720 3.738719 3.287645 3.586642 10.941905 16 C 5.550089 4.224202 4.206878 3.991306 11.060436 17 C 6.150448 5.186689 5.149466 4.761878 11.237331 18 C 6.428459 5.862153 5.524165 5.009366 11.059157 19 C 5.680444 5.366198 4.757046 4.977231 11.295831 20 C 4.769365 4.270385 3.539583 4.481132 11.391559 21 C 5.780535 4.333623 3.761858 2.408441 9.953789 22 C 7.085786 5.394747 5.047688 1.301468 8.877382 23 C 9.194193 7.255922 7.183803 2.306864 7.768660 24 C 9.301894 7.567634 7.257863 1.376944 6.866001 25 C 10.628924 8.981067 8.587007 2.459193 5.390257 26 C 11.807167 10.040020 9.744827 3.736944 4.831835 27 C 13.040873 11.342274 10.981971 4.876445 3.509251 28 C 13.214934 11.691963 11.193959 5.074487 2.595237 29 C 12.181813 10.805307 10.209597 4.228917 3.510462 30 C 10.855482 9.431922 8.869710 2.845387 4.833229 31 C 14.573418 13.098178 12.564616 6.476473 1.159791 32 H 2.150476 2.100290 3.131220 8.565075 16.164031 33 H 2.150119 3.228136 2.129111 7.343420 14.526561 34 H 5.853154 4.201928 4.460160 4.102077 11.177094 35 H 7.467734 6.944364 6.606679 5.430452 10.758973 36 H 6.030857 4.880484 4.037372 2.570284 9.725790 37 H 10.054607 8.034045 8.076847 3.349663 7.731538 38 H 11.850383 9.953027 9.787402 4.090934 5.633239 39 H 13.950845 12.179312 11.880601 5.838995 3.490921 40 H 12.497835 11.280319 10.588981 4.861904 3.493138 41 H 10.078890 8.807528 8.150668 2.478404 5.649737 42 H 3.933202 3.307506 2.068397 4.962383 12.159531 43 H 4.154973 2.793120 2.085035 5.130872 12.479352 11 12 13 14 15 11 C 0.000000 12 C 2.092157 0.000000 13 C 3.480992 2.537418 0.000000 14 C 4.057258 3.614917 1.517758 0.000000 15 C 4.662038 4.124694 2.691161 1.570679 0.000000 16 C 5.049712 5.043639 3.894449 2.590593 1.479808 17 C 5.782880 5.747665 4.992588 3.828015 2.451824 18 C 6.360038 5.892221 5.311074 4.373047 2.813283 19 C 5.837639 4.978874 4.516246 3.893483 2.433464 20 C 4.888995 3.912953 3.184987 2.686305 1.470032 21 C 5.479274 4.794443 2.598793 1.469544 1.584041 22 C 6.612161 6.178158 3.885782 2.621242 2.680532 23 C 8.507221 8.408628 6.088450 4.794684 4.887632 24 C 8.798060 8.382196 6.045978 4.836343 4.719536 25 C 10.197222 9.653529 7.328629 6.190763 5.947865 26 C 11.284961 10.870363 8.493525 7.334540 7.187531 27 C 12.576119 12.063386 9.702476 8.585474 8.354994 28 C 12.883703 12.173560 9.895939 8.853014 8.476677 29 C 11.951627 11.107633 8.922944 7.939287 7.462662 30 C 10.587691 9.804360 7.595600 6.570096 6.132464 31 C 14.279858 13.510299 11.257028 10.248047 9.831891 32 H 1.080203 3.136216 4.463174 4.873814 5.430839 33 H 3.150208 1.079563 2.876744 4.063643 4.431573 34 H 5.116948 5.456679 4.160553 2.759515 2.219743 35 H 7.420933 6.942999 6.348359 5.372667 3.805407 36 H 5.952784 4.892968 2.757005 2.178426 2.211830 37 H 9.280730 9.332504 7.031595 5.735942 5.864773 38 H 11.217752 10.982136 8.579948 7.388738 7.383736 39 H 13.428855 12.998979 10.608286 9.477518 9.304202 40 H 12.375985 11.388668 9.316568 8.419479 7.843614 41 H 9.910733 8.999250 6.899698 5.948123 5.403799 42 H 4.145440 2.666267 1.086398 2.176399 2.905380 43 H 3.904058 3.175189 1.093001 2.120648 3.560887 16 17 18 19 20 16 C 0.000000 17 C 1.346399 0.000000 18 C 2.412866 1.449183 0.000000 19 C 2.772652 2.381073 1.350117 0.000000 20 C 2.440518 2.730527 2.350616 1.335754 0.000000 21 C 2.639628 3.732614 4.054882 3.638277 2.644946 22 C 3.100816 4.135044 4.640630 4.577986 3.861022 23 C 4.748713 5.590543 6.309154 6.614979 6.126466 24 C 4.819445 5.536555 5.946617 6.131939 5.729628 25 C 6.056324 6.587544 6.803207 7.013469 6.773124 26 C 7.171271 7.702895 8.028476 8.334858 8.100401 27 C 8.360217 8.780043 8.970084 9.279189 9.146586 28 C 8.592781 8.894623 8.856727 9.087419 9.061591 29 C 7.696665 7.957994 7.771224 7.899623 7.904251 30 C 6.388271 6.754497 6.668350 6.773091 6.673058 31 C 9.949597 10.175204 10.051684 10.286517 10.334622 32 H 5.578512 6.238039 6.942838 6.575202 5.731874 33 H 5.522818 6.137548 6.035476 4.945720 3.930630 34 H 1.082034 2.111733 3.398041 3.854519 3.429475 35 H 3.307181 2.186106 1.088457 2.159849 3.326936 36 H 3.478973 4.385715 4.370506 3.695242 2.711675 37 H 5.577224 6.363930 7.170086 7.581698 7.136639 38 H 7.269946 7.892115 8.399000 8.758010 8.443327 39 H 9.244597 9.674351 9.935619 10.295117 10.154446 40 H 8.157191 8.315609 7.942173 7.995400 8.094836 41 H 5.797278 6.124589 5.883843 5.863730 5.783334 42 H 4.304753 5.247014 5.269379 4.266092 2.962124 43 H 4.680919 5.880300 6.294738 5.549958 4.219309 21 22 23 24 25 21 C 0.000000 22 C 1.477153 0.000000 23 C 3.889247 2.423875 0.000000 24 C 3.612190 2.217251 1.367359 0.000000 25 C 4.863769 3.588606 2.539930 1.475897 0.000000 26 C 6.093500 4.721503 3.029758 2.508580 1.400429 27 C 7.278759 5.973956 4.411035 3.779784 2.421913 28 C 7.450189 6.309385 5.210519 4.270784 2.795020 29 C 6.490092 5.520761 4.950571 3.765075 2.421810 30 C 5.130563 4.135885 3.768303 2.485931 1.399889 31 C 8.828364 7.727490 6.621909 5.706216 4.230466 32 H 6.304981 7.325810 9.050352 9.461570 10.889521 33 H 5.010980 6.462665 8.797742 8.609904 9.786114 34 H 2.962571 3.079919 4.316054 4.690202 6.019572 35 H 4.885555 5.277303 6.696171 6.245423 6.910485 36 H 1.085143 2.128388 4.478822 3.909776 4.946437 37 H 4.932024 3.482960 1.080076 2.210875 2.943507 38 H 6.288642 4.841020 2.738705 2.738053 2.162304 39 H 8.220194 6.865900 5.072834 4.653786 3.404691 40 H 6.950825 6.156488 5.889952 4.632648 3.404650 41 H 4.480479 3.741652 4.033843 2.677736 2.146991 42 H 2.758373 4.154021 6.488019 6.216870 7.367268 43 H 3.076811 4.111408 6.090104 6.144396 7.429978 26 27 28 29 30 26 C 0.000000 27 C 1.385499 0.000000 28 C 2.408199 1.399635 0.000000 29 C 2.787589 2.425000 1.399015 0.000000 30 C 2.412719 2.787793 2.408279 1.386057 0.000000 31 C 3.720289 2.454083 1.435446 2.454699 3.721193 32 H 11.919415 13.236866 13.612976 12.730845 11.357122 33 H 11.056834 12.181255 12.176300 11.041176 9.793312 34 H 6.990278 8.252224 8.658518 7.906383 6.579297 35 H 8.089243 8.909479 8.703667 7.627968 6.657844 36 H 6.250211 7.318792 7.318941 6.247384 4.960158 37 H 2.923915 4.254137 5.283870 5.303710 4.304041 38 H 1.084356 2.131403 3.384877 3.871783 3.401476 39 H 2.147077 1.083965 2.156788 3.406799 3.871741 40 H 3.871655 3.406926 2.156191 1.084074 2.147689 41 H 3.391951 3.871096 3.392890 2.145205 1.083341 42 H 8.609910 9.730008 9.774203 8.704824 7.438270 43 H 8.498956 9.723548 10.003560 9.119283 7.804264 31 32 33 34 35 31 C 0.000000 32 H 15.022080 0.000000 33 H 13.465058 4.165620 0.000000 34 H 10.046718 5.512313 6.079426 0.000000 35 H 9.808799 7.970388 7.032322 4.190594 0.000000 36 H 8.636650 6.876040 4.876314 3.972016 5.134104 37 H 6.623882 9.745231 9.775797 5.018214 7.497412 38 H 4.583469 11.782917 11.262614 6.929058 8.530651 39 H 2.674934 14.052417 13.153499 9.056192 9.862444 40 H 2.676019 13.196884 11.227962 8.489924 7.722027 41 H 4.597153 10.724844 8.921436 6.142392 5.904630 42 H 11.081829 5.194617 2.573164 4.781402 6.252560 43 H 11.366319 4.810909 3.530144 4.758661 7.315557 36 37 38 39 40 36 H 0.000000 37 H 5.551285 0.000000 38 H 6.588956 2.281065 0.000000 39 H 8.308908 4.708384 2.454777 0.000000 40 H 6.577730 6.321365 4.955819 4.301701 0.000000 41 H 4.180357 4.774916 4.295211 4.955047 2.476677 42 H 2.493520 7.494858 8.824143 10.685840 8.982400 43 H 3.218098 6.969078 8.504721 10.575857 9.574921 41 42 43 41 H 0.000000 42 H 6.643201 0.000000 43 H 7.203983 1.776959 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3249899 0.0642609 0.0618946 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.0070304011 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2862.9729093635 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ 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-94797.chk" B after Tr= 0.000022 -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= 36561243. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1084. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 1876 1314. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1084. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3338 1234. Error on total polarization charges = 0.00838 SCF Done: E(RwB97XD) = -1754.31092692 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 0.000001648 -0.000000281 0.000000130 2 9 -0.000000058 -0.000002364 -0.000000108 3 9 -0.000001266 0.000001050 -0.000000113 4 8 0.000001570 0.000000726 0.000000185 5 1 0.000001617 0.000000556 0.000000105 6 7 0.000000352 0.000001823 0.000000255 7 7 0.000001316 0.000001268 0.000000043 8 7 0.000000539 0.000001787 0.000000407 9 7 -0.000000094 0.000000073 -0.000000178 10 7 -0.000001673 -0.000001373 -0.000000120 11 6 0.000001084 0.000001306 0.000000206 12 6 -0.000000081 0.000002102 -0.000000149 13 6 0.000000423 0.000001899 0.000000143 14 6 0.000000105 0.000000451 0.000000194 15 6 0.000000041 0.000000505 -0.000000117 16 6 0.000000035 -0.000000839 -0.000000070 17 6 -0.000000646 -0.000001837 -0.000000147 18 6 -0.000001338 -0.000001211 -0.000000127 19 6 -0.000001745 -0.000000430 -0.000000138 20 6 -0.000001391 -0.000000005 -0.000000068 21 6 0.000000349 0.000000609 -0.000000048 22 6 0.000000462 0.000000185 0.000000024 23 6 0.000001435 -0.000000674 0.000000016 24 6 0.000000447 -0.000000556 0.000000095 25 6 0.000000057 -0.000000689 -0.000000021 26 6 0.000000581 -0.000000962 0.000000018 27 6 0.000000198 -0.000000970 -0.000000004 28 6 -0.000000851 -0.000001009 -0.000000001 29 6 -0.000001452 -0.000000808 -0.000000075 30 6 -0.000000941 -0.000000444 -0.000000021 31 6 -0.000001137 -0.000001401 -0.000000564 32 1 0.000001643 0.000001064 0.000000200 33 1 -0.000000680 0.000002478 0.000000159 34 1 0.000000858 -0.000001073 -0.000000008 35 1 -0.000001978 -0.000001957 -0.000000262 36 1 -0.000000501 0.000001046 0.000000091 37 1 0.000001918 -0.000001047 0.000000132 38 1 0.000001382 -0.000001103 0.000000051 39 1 0.000000619 -0.000001425 -0.000000057 40 1 -0.000002131 -0.000000642 -0.000000236 41 1 -0.000001338 -0.000000264 -0.000000152 42 1 -0.000000324 0.000002143 0.000000134 43 1 0.000000944 0.000002289 0.000000199 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002478 RMS 0.000000974 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000333 RMS 0.000000079 Search for a local minimum. Step number 108 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 9 10 11 12 13 14 15 16 17 18 19 20 21 108 DE= 1.50D-11 DEPred=-1.69D-11 R=-8.87D-01 Trust test=-8.87D-01 RLast= 8.08D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 0 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 -1 -1 0 ITU= 0 0 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 ITU= -1 0 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 ITU= 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 -1 -1 0 -1 -1 ITU= 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 Eigenvalues --- 0.00189 0.00279 0.00426 0.00940 0.01143 Eigenvalues --- 0.01235 0.01559 0.01587 0.01668 0.01817 Eigenvalues --- 0.01866 0.01958 0.01983 0.02056 0.02103 Eigenvalues --- 0.02108 0.02143 0.02157 0.02165 0.02198 Eigenvalues --- 0.02212 0.02227 0.02253 0.02268 0.02385 Eigenvalues --- 0.02464 0.02531 0.02545 0.02589 0.02776 Eigenvalues --- 0.03233 0.03528 0.05019 0.05348 0.05659 Eigenvalues --- 0.05800 0.06227 0.06531 0.06993 0.07350 Eigenvalues --- 0.07957 0.08253 0.09219 0.10341 0.12317 Eigenvalues --- 0.13100 0.15028 0.15839 0.15879 0.15959 Eigenvalues --- 0.15989 0.16001 0.16009 0.16031 0.16126 Eigenvalues --- 0.16695 0.17747 0.19310 0.20664 0.20836 Eigenvalues --- 0.22022 0.22710 0.22812 0.22973 0.23837 Eigenvalues --- 0.24030 0.24314 0.24624 0.24727 0.25010 Eigenvalues --- 0.25145 0.25437 0.25643 0.26023 0.28194 Eigenvalues --- 0.29624 0.29894 0.30499 0.30909 0.32404 Eigenvalues --- 0.33222 0.34167 0.34381 0.34813 0.34998 Eigenvalues --- 0.35132 0.35192 0.35289 0.35391 0.35417 Eigenvalues --- 0.35444 0.35455 0.35617 0.35667 0.35791 Eigenvalues --- 0.36004 0.36234 0.36785 0.40594 0.42066 Eigenvalues --- 0.42402 0.42588 0.43995 0.45831 0.46600 Eigenvalues --- 0.46668 0.47826 0.48181 0.49071 0.50445 Eigenvalues --- 0.51075 0.51321 0.51958 0.52718 0.53413 Eigenvalues --- 0.55093 0.56118 0.56850 0.58171 0.61238 Eigenvalues --- 0.64691 0.68165 1.28492 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 108 107 106 105 104 103 102 101 100 99 RFO step: Lambda=-1.31643437D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.88952249D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00007126 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29304 -0.00000 0.00000 0.00000 0.00000 3.29304 R2 3.24018 -0.00000 0.00000 -0.00000 -0.00000 3.24018 R3 2.53678 -0.00000 0.00000 -0.00000 -0.00000 2.53678 R4 2.55221 0.00000 0.00000 0.00000 0.00000 2.55221 R5 1.84800 0.00000 0.00000 0.00000 0.00000 1.84800 R6 2.60080 -0.00000 0.00000 -0.00000 -0.00000 2.60080 R7 2.55997 0.00000 0.00000 0.00000 0.00000 2.55997 R8 2.49910 -0.00000 0.00000 -0.00000 -0.00000 2.49910 R9 2.55995 0.00000 0.00000 0.00000 0.00000 2.55995 R10 2.49648 -0.00000 0.00000 -0.00000 -0.00000 2.49648 R11 2.53354 0.00000 0.00000 0.00000 0.00000 2.53354 R12 2.74557 -0.00000 0.00000 -0.00000 -0.00000 2.74557 R13 2.45942 -0.00000 0.00000 -0.00000 -0.00000 2.45942 R14 2.60205 0.00000 0.00000 0.00000 0.00000 2.60205 R15 2.19169 0.00000 0.00000 0.00000 0.00000 2.19169 R16 2.04129 -0.00000 0.00000 0.00000 0.00000 2.04129 R17 2.04008 0.00000 0.00000 0.00000 0.00000 2.04008 R18 2.86815 -0.00000 0.00000 0.00000 0.00000 2.86815 R19 2.05300 0.00000 0.00000 0.00000 0.00000 2.05300 R20 2.06547 0.00000 0.00000 0.00000 0.00000 2.06547 R21 2.96815 0.00000 0.00000 -0.00000 -0.00000 2.96815 R22 2.77704 -0.00000 0.00000 -0.00000 -0.00000 2.77704 R23 2.79643 0.00000 0.00000 0.00000 0.00000 2.79643 R24 2.77796 -0.00000 0.00000 -0.00000 -0.00000 2.77796 R25 2.99340 -0.00000 0.00000 -0.00000 -0.00000 2.99340 R26 2.54433 -0.00000 0.00000 -0.00000 -0.00000 2.54432 R27 2.04475 0.00000 0.00000 0.00000 0.00000 2.04475 R28 2.73856 0.00000 0.00000 0.00000 0.00000 2.73856 R29 2.55135 -0.00000 0.00000 -0.00000 -0.00000 2.55135 R30 2.05689 0.00000 0.00000 -0.00000 -0.00000 2.05689 R31 2.52421 -0.00000 0.00000 -0.00000 -0.00000 2.52421 R32 2.79141 -0.00000 0.00000 0.00000 0.00000 2.79142 R33 2.05062 -0.00000 0.00000 0.00000 0.00000 2.05062 R34 2.58393 -0.00000 0.00000 -0.00000 -0.00000 2.58393 R35 2.04105 0.00000 0.00000 0.00000 0.00000 2.04105 R36 2.78904 0.00000 0.00000 -0.00000 -0.00000 2.78904 R37 2.64643 -0.00000 0.00000 -0.00000 -0.00000 2.64643 R38 2.64541 0.00000 0.00000 -0.00000 -0.00000 2.64541 R39 2.61821 -0.00000 0.00000 0.00000 0.00000 2.61821 R40 2.04914 0.00000 0.00000 0.00000 0.00000 2.04914 R41 2.64493 -0.00000 0.00000 -0.00000 -0.00000 2.64493 R42 2.04840 -0.00000 0.00000 -0.00000 -0.00000 2.04840 R43 2.64376 -0.00000 0.00000 -0.00000 -0.00000 2.64376 R44 2.71260 -0.00000 0.00000 -0.00000 -0.00000 2.71260 R45 2.61927 -0.00000 0.00000 -0.00000 -0.00000 2.61927 R46 2.04860 -0.00000 0.00000 -0.00000 -0.00000 2.04860 R47 2.04722 0.00000 0.00000 0.00000 0.00000 2.04722 A1 1.55382 0.00000 0.00000 -0.00000 -0.00000 1.55382 A2 1.86579 0.00000 0.00000 0.00000 0.00000 1.86580 A3 1.79398 0.00000 0.00000 0.00000 0.00000 1.79398 A4 1.79334 0.00000 0.00000 0.00000 0.00000 1.79334 A5 1.90975 -0.00000 0.00000 -0.00000 -0.00000 1.90975 A6 2.09552 -0.00000 0.00000 0.00000 0.00000 2.09552 A7 2.27767 0.00000 0.00000 0.00000 0.00000 2.27767 A8 1.94989 -0.00000 0.00000 -0.00000 -0.00000 1.94989 A9 2.00092 -0.00000 0.00000 -0.00000 -0.00000 2.00092 A10 2.15845 0.00000 0.00000 -0.00000 -0.00000 2.15845 A11 2.12382 0.00000 0.00000 0.00000 0.00000 2.12382 A12 1.92676 -0.00000 0.00000 0.00000 0.00000 1.92676 A13 2.21229 0.00000 0.00000 0.00000 0.00000 2.21229 A14 2.14413 -0.00000 0.00000 -0.00000 -0.00000 2.14413 A15 1.92572 -0.00000 0.00000 0.00000 0.00000 1.92572 A16 1.88882 0.00000 0.00000 -0.00000 -0.00000 1.88882 A17 1.90501 -0.00000 0.00000 -0.00000 -0.00000 1.90501 A18 1.96050 -0.00000 0.00000 -0.00000 -0.00000 1.96050 A19 1.87661 0.00000 0.00000 0.00000 0.00000 1.87661 A20 1.90664 -0.00000 0.00000 -0.00000 -0.00000 1.90664 A21 1.97503 0.00000 0.00000 0.00000 0.00000 1.97503 A22 2.00789 0.00000 0.00000 0.00000 0.00000 2.00790 A23 2.00664 0.00000 0.00000 0.00000 0.00000 2.00664 A24 2.11580 -0.00000 0.00000 -0.00000 -0.00000 2.11579 A25 2.11004 -0.00000 0.00000 -0.00001 -0.00001 2.11003 A26 2.02853 -0.00000 0.00000 -0.00000 -0.00000 2.02853 A27 2.16575 0.00000 0.00000 0.00000 0.00000 2.16576 A28 1.94870 -0.00000 0.00000 -0.00000 -0.00000 1.94870 A29 2.07591 -0.00000 0.00000 -0.00001 -0.00001 2.07590 A30 2.09364 0.00000 0.00000 0.00001 0.00001 2.09365 A31 2.09916 -0.00000 0.00000 0.00000 0.00000 2.09916 A32 2.08197 0.00000 0.00000 -0.00000 -0.00000 2.08197 A33 2.10193 0.00000 0.00000 0.00000 0.00000 2.10193 A34 2.10913 0.00000 0.00000 0.00000 0.00000 2.10913 A35 2.07591 -0.00000 0.00000 -0.00000 -0.00000 2.07591 A36 2.08196 -0.00000 0.00000 -0.00000 -0.00000 2.08196 A37 2.03346 0.00000 0.00000 -0.00000 -0.00000 2.03346 A38 2.06421 -0.00000 0.00000 0.00000 0.00000 2.06421 A39 2.16991 0.00000 0.00000 0.00000 0.00000 2.16992 A40 2.13159 -0.00000 0.00000 0.00000 0.00000 2.13159 A41 2.06231 -0.00000 0.00000 0.00000 0.00000 2.06231 A42 2.11704 -0.00000 0.00000 0.00000 0.00000 2.11704 A43 2.09820 0.00000 0.00000 -0.00000 -0.00000 2.09820 A44 2.19273 -0.00000 0.00000 -0.00000 -0.00000 2.19272 A45 2.02819 0.00000 0.00000 0.00000 0.00000 2.02819 A46 2.13288 0.00000 0.00000 -0.00001 -0.00001 2.13287 A47 1.92906 -0.00000 0.00000 0.00000 0.00000 1.92906 A48 1.94456 0.00000 0.00000 0.00000 0.00000 1.94456 A49 1.99223 -0.00000 0.00000 0.00000 0.00000 1.99223 A50 2.19576 -0.00000 0.00000 -0.00000 -0.00000 2.19576 A51 2.09509 0.00000 0.00000 0.00000 0.00000 2.09509 A52 1.93201 -0.00000 0.00000 0.00000 0.00000 1.93201 A53 2.10273 0.00000 0.00000 0.00000 0.00000 2.10273 A54 2.24839 -0.00000 0.00000 -0.00000 -0.00000 2.24839 A55 1.99678 -0.00000 0.00000 0.00000 0.00000 1.99678 A56 2.07776 0.00000 0.00000 0.00000 0.00000 2.07776 A57 2.20861 -0.00000 0.00000 -0.00000 -0.00000 2.20861 A58 2.11876 -0.00000 0.00000 -0.00000 -0.00000 2.11876 A59 2.08765 0.00000 0.00000 0.00000 0.00000 2.08765 A60 2.07678 -0.00000 0.00000 0.00000 0.00000 2.07678 A61 2.10771 -0.00000 0.00000 -0.00000 -0.00000 2.10771 A62 2.10200 0.00000 0.00000 -0.00000 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-2.58444 D41 2.44868 0.00000 0.00000 0.00002 0.00002 2.44869 D42 -0.10131 0.00000 0.00000 0.00001 0.00001 -0.10130 D43 0.07858 0.00000 0.00000 -0.00001 -0.00001 0.07857 D44 2.67211 -0.00000 0.00000 -0.00001 -0.00001 2.67211 D45 -2.39379 -0.00000 0.00000 -0.00001 -0.00001 -2.39381 D46 0.19974 -0.00000 0.00000 -0.00001 -0.00001 0.19973 D47 -2.89633 -0.00000 0.00000 -0.00001 -0.00001 -2.89634 D48 0.26215 -0.00000 0.00000 -0.00001 -0.00001 0.26215 D49 -0.27480 -0.00000 0.00000 -0.00001 -0.00001 -0.27480 D50 2.88369 0.00000 0.00000 -0.00000 -0.00000 2.88369 D51 2.28130 -0.00000 0.00000 -0.00001 -0.00001 2.28129 D52 -0.84340 0.00000 0.00000 -0.00000 -0.00000 -0.84340 D53 0.05890 0.00000 0.00000 0.00001 0.00001 0.05891 D54 3.08812 0.00000 0.00000 0.00001 0.00001 3.08813 D55 -2.51432 0.00000 0.00000 0.00001 0.00001 -2.51432 D56 0.51490 0.00000 0.00000 0.00001 0.00001 0.51491 D57 1.21945 0.00000 0.00000 0.00002 0.00002 1.21947 D58 -2.03451 0.00000 0.00000 0.00001 0.00001 -2.03449 D59 -0.22433 0.00000 0.00000 0.00000 0.00000 -0.22433 D60 -2.56578 0.00000 0.00000 0.00000 0.00000 -2.56577 D61 2.28270 0.00000 0.00000 -0.00000 -0.00000 2.28270 D62 -0.05874 0.00000 0.00000 0.00000 0.00000 -0.05874 D63 3.13203 0.00000 0.00000 0.00000 0.00000 3.13203 D64 -0.20394 0.00000 0.00000 0.00000 0.00000 -0.20393 D65 -0.02665 0.00000 0.00000 -0.00000 -0.00000 -0.02665 D66 2.92057 -0.00000 0.00000 -0.00000 -0.00000 2.92057 D67 -2.83768 0.00000 0.00000 0.00000 0.00000 -2.83768 D68 0.48450 -0.00000 0.00000 0.00000 0.00000 0.48450 D69 0.49456 0.00000 0.00000 0.00000 0.00000 0.49456 D70 -2.46644 -0.00000 0.00000 0.00000 0.00000 -2.46644 D71 -0.25982 -0.00000 0.00000 -0.00000 -0.00000 -0.25982 D72 2.68904 -0.00000 0.00000 -0.00000 -0.00000 2.68903 D73 2.77081 0.00000 0.00000 -0.00001 -0.00001 2.77081 D74 -0.25483 -0.00000 0.00000 -0.00000 -0.00000 -0.25483 D75 -0.06917 0.00000 0.00000 0.00007 0.00007 -0.06910 D76 3.05650 0.00000 0.00000 0.00006 0.00006 3.05657 D77 1.26321 0.00000 0.00000 0.00006 0.00006 1.26328 D78 -1.89430 0.00000 0.00000 0.00006 0.00006 -1.89424 D79 -2.68468 0.00000 0.00000 0.00006 0.00006 -2.68462 D80 0.44099 0.00000 0.00000 0.00006 0.00006 0.44104 D81 0.00826 -0.00000 0.00000 -0.00000 -0.00000 0.00825 D82 3.13970 -0.00000 0.00000 -0.00000 -0.00000 3.13969 D83 -3.12139 0.00000 0.00000 0.00000 0.00000 -3.12139 D84 0.01005 0.00000 0.00000 0.00000 0.00000 0.01005 D85 -2.95312 0.00000 0.00000 0.00004 0.00004 -2.95308 D86 0.18894 0.00000 0.00000 0.00004 0.00004 0.18897 D87 0.19905 0.00000 0.00000 0.00004 0.00004 0.19909 D88 -2.94208 0.00000 0.00000 0.00004 0.00004 -2.94204 D89 -3.13229 0.00000 0.00000 0.00000 0.00000 -3.13229 D90 0.02182 0.00000 0.00000 0.00000 0.00000 0.02182 D91 0.00884 -0.00000 0.00000 0.00000 0.00000 0.00885 D92 -3.12024 0.00000 0.00000 0.00000 0.00000 -3.12023 D93 3.13425 -0.00000 0.00000 -0.00000 -0.00000 3.13425 D94 -0.00632 -0.00000 0.00000 -0.00000 -0.00000 -0.00632 D95 -0.00689 -0.00000 0.00000 -0.00000 -0.00000 -0.00689 D96 3.13573 0.00000 0.00000 -0.00000 -0.00000 3.13573 D97 -0.00478 0.00000 0.00000 -0.00000 -0.00000 -0.00478 D98 -3.14010 0.00000 0.00000 0.00000 0.00000 -3.14010 D99 3.12451 0.00000 0.00000 -0.00000 -0.00000 3.12450 D100 -0.01082 -0.00000 0.00000 -0.00000 -0.00000 -0.01082 D101 -0.00135 -0.00000 0.00000 -0.00000 -0.00000 -0.00135 D102 -3.13954 -0.00000 0.00000 -0.00000 -0.00000 -3.13954 D103 3.13399 -0.00000 0.00000 -0.00000 -0.00000 3.13399 D104 -0.00420 -0.00000 0.00000 -0.00000 -0.00000 -0.00420 D105 0.00328 -0.00000 0.00000 0.00000 0.00000 0.00328 D106 -3.14003 -0.00000 0.00000 0.00000 0.00000 -3.14003 D107 3.14146 -0.00000 0.00000 0.00000 0.00000 3.14146 D108 -0.00185 -0.00000 0.00000 0.00000 0.00000 -0.00185 D109 0.00090 0.00000 0.00000 0.00000 0.00000 0.00090 D110 3.14146 -0.00000 0.00000 0.00000 0.00000 3.14146 D111 -3.13897 0.00000 0.00000 0.00000 0.00000 -3.13897 D112 0.00159 -0.00000 0.00000 0.00000 0.00000 0.00159 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000342 0.000006 NO RMS Displacement 0.000071 0.000004 NO Predicted change in Energy=-6.023246D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.698673 5.255596 7.297040 2 9 0 -1.098358 8.020926 3.889322 3 9 0 3.916403 9.708271 4.006318 4 8 0 3.114776 5.639113 4.848427 5 1 0 3.293412 5.419489 3.912384 6 7 0 5.245565 7.458511 0.932335 7 7 0 4.379164 6.033989 2.446597 8 7 0 4.970317 7.082071 3.068841 9 7 0 2.057554 7.509877 8.469815 10 7 0 -0.507759 9.397708 15.390448 11 6 0 4.568128 6.309387 1.168434 12 6 0 5.475828 7.918175 2.150779 13 6 0 4.955345 7.170348 4.518973 14 6 0 3.553390 6.928324 5.047685 15 6 0 2.441491 8.032687 4.942344 16 6 0 1.081356 7.560716 4.600128 17 6 0 0.136001 8.437721 4.212887 18 6 0 0.376396 9.857436 4.376450 19 6 0 1.664979 10.258652 4.339144 20 6 0 2.680475 9.398554 4.454196 21 6 0 3.101101 7.551018 6.299582 22 6 0 2.320482 6.882250 7.360414 23 6 0 1.044247 5.475798 8.866497 24 6 0 1.333886 6.725477 9.339871 25 6 0 0.939463 7.282815 10.648335 26 6 0 0.403420 6.470788 11.655544 27 6 0 0.027355 7.009763 12.875252 28 6 0 0.189719 8.380493 13.107018 29 6 0 0.730810 9.201256 12.111622 30 6 0 1.101333 8.651358 10.894463 31 6 0 -0.196014 8.943293 14.369939 32 1 0 4.204415 5.657407 0.387746 33 1 0 5.989658 8.831461 2.410288 34 1 0 0.851249 6.506436 4.679769 35 1 0 -0.454203 10.488498 4.687263 36 1 0 3.741251 8.326363 6.707727 37 1 0 0.481671 4.685454 9.341293 38 1 0 0.286221 5.404470 11.497246 39 1 0 -0.385482 6.374016 13.650088 40 1 0 0.857158 10.262472 12.293482 41 1 0 1.520904 9.280584 10.118794 42 1 0 5.341389 8.145030 4.803974 43 1 0 5.601834 6.391948 4.932248 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.204131 0.000000 3 F 5.964351 5.292320 0.000000 4 O 2.854495 4.933905 4.231997 0.000000 5 H 3.745124 5.104474 4.334812 0.977917 0.000000 6 N 7.612014 7.021784 4.034534 4.815210 4.104778 7 N 5.596224 6.002718 4.018361 2.742880 1.924837 8 N 5.649543 6.195439 2.981027 2.948234 2.507540 9 N 2.566316 5.585863 5.311409 4.210930 5.164034 10 N 9.355677 11.598286 12.217532 11.763674 12.728751 11 C 6.848654 6.514727 4.475572 4.012960 3.153741 12 C 6.916663 6.800957 3.013183 4.248058 3.756278 13 C 4.689333 6.145508 2.789850 2.416798 2.489072 14 C 3.361189 4.916741 2.990706 1.376282 1.906064 15 C 3.715994 3.693173 2.420556 2.488239 2.935199 16 C 3.601109 2.338417 3.605841 2.808738 3.154526 17 C 4.698921 1.342406 3.993546 4.136329 4.378272 18 C 5.608493 2.405194 3.562429 5.051311 5.331014 19 C 5.812130 3.584103 2.341496 4.868411 5.123614 20 C 5.119550 4.061591 1.350569 3.804922 4.062291 21 C 2.868918 4.864732 3.252309 2.400296 3.206106 22 C 1.742603 5.003352 4.667260 2.913138 3.869778 23 C 1.714631 5.986711 7.055809 4.523124 5.441062 24 C 2.542986 6.107576 6.634248 4.952255 5.916331 25 C 3.989636 7.098012 7.672118 6.408797 7.374693 26 C 4.706477 8.060550 9.018481 7.374278 8.331495 27 C 6.081682 9.112443 10.053091 8.708661 9.671045 28 C 6.767405 9.314201 9.923402 9.180166 10.146022 29 C 6.299619 8.505601 8.723590 8.433633 9.385958 30 C 4.982917 7.369401 7.515865 7.048555 7.999976 31 C 8.198467 10.559750 11.175948 10.608400 11.573840 32 H 7.360607 6.779872 5.439349 4.591876 3.648233 33 H 7.421570 7.285910 2.759437 4.939692 4.600825 34 H 3.022058 2.592191 4.483353 2.429867 2.781096 35 H 6.231298 2.672182 4.491618 6.023298 6.351370 36 H 3.734839 5.608789 3.039401 3.327279 4.057638 37 H 2.446451 6.583756 8.092467 5.294200 6.157739 38 H 4.433837 8.163541 9.370962 7.229286 8.159262 39 H 6.779070 9.924367 11.073652 9.500586 10.453147 40 H 7.123299 8.915070 8.851170 9.049925 9.981615 41 H 4.918783 6.874124 6.579034 6.601327 7.521261 42 H 5.275755 6.505562 2.260655 3.352522 3.523879 43 H 4.703000 6.973797 3.833539 2.599855 2.704554 6 7 8 9 10 6 N 0.000000 7 N 2.252311 0.000000 8 N 2.186807 1.354668 0.000000 9 N 8.184111 6.621728 6.151239 0.000000 10 N 15.681144 14.238676 13.681868 7.618392 0.000000 11 C 1.354677 1.321081 2.090537 7.813727 15.413243 12 C 1.322467 2.200077 1.340690 7.195938 14.604149 13 C 3.609881 2.432702 1.452894 4.911377 12.369140 14 C 4.481145 2.871828 2.438677 3.779776 11.382598 15 C 4.926731 3.738733 3.287650 3.586613 10.941858 16 C 5.550116 4.224231 4.206894 3.991243 11.060327 17 C 6.150489 5.186727 5.149489 4.761795 11.237165 18 C 6.428498 5.862186 5.524183 5.009288 11.058989 19 C 5.680470 5.366219 4.757058 4.977181 11.295723 20 C 4.769377 4.270397 3.539587 4.481108 11.391508 21 C 5.780539 4.333626 3.761857 2.408443 9.953792 22 C 7.085788 5.394749 5.047689 1.301467 8.877383 23 C 9.194192 7.255919 7.183798 2.306865 7.768657 24 C 9.301895 7.567635 7.257866 1.376944 6.866000 25 C 10.628925 8.981070 8.587015 2.459193 5.390256 26 C 11.807167 10.040021 9.744829 3.736942 4.831834 27 C 13.040873 11.342276 10.981977 4.876443 3.509250 28 C 13.214936 11.691967 11.193972 5.074488 2.595237 29 C 12.181816 10.805313 10.209616 4.228921 3.510462 30 C 10.855484 9.431926 8.869727 2.845391 4.833229 31 C 14.573420 13.098183 12.564631 6.476474 1.159791 32 H 2.150476 2.100290 3.131220 8.565075 16.164019 33 H 2.150119 3.228136 2.129111 7.343426 14.526583 34 H 5.853181 4.201957 4.460176 4.102014 11.176986 35 H 7.467775 6.944398 6.606697 5.430360 10.758758 36 H 6.030861 4.880486 4.037371 2.570300 9.725817 37 H 10.054606 8.034041 8.076841 3.349663 7.731532 38 H 11.850381 9.953025 9.787396 4.090928 5.633239 39 H 13.950845 12.179314 11.880603 5.838992 3.490919 40 H 12.497839 11.280326 10.589006 4.861909 3.493138 41 H 10.078893 8.807533 8.150690 2.478412 5.649738 42 H 3.933202 3.307507 2.068397 4.962397 12.159571 43 H 4.154971 2.793119 2.085035 5.130894 12.479410 11 12 13 14 15 11 C 0.000000 12 C 2.092157 0.000000 13 C 3.480992 2.537418 0.000000 14 C 4.057261 3.614919 1.517758 0.000000 15 C 4.662054 4.124700 2.691158 1.570679 0.000000 16 C 5.049746 5.043656 3.894452 2.590593 1.479809 17 C 5.782927 5.747692 4.992594 3.828016 2.451824 18 C 6.360082 5.892245 5.311076 4.373047 2.813283 19 C 5.837669 4.978889 4.516245 3.893483 2.433463 20 C 4.889010 3.912959 3.184985 2.686306 1.470031 21 C 5.479279 4.794445 2.598788 1.469544 1.584041 22 C 6.612164 6.178159 3.885781 2.621241 2.680525 23 C 8.507220 8.408626 6.088444 4.794680 4.887633 24 C 8.798059 8.382199 6.045985 4.836343 4.719517 25 C 10.197220 9.653536 7.328645 6.190764 5.947835 26 C 11.284960 10.870364 8.493530 7.334538 7.187512 27 C 12.576118 12.063391 9.702488 8.585474 8.354967 28 C 12.883701 12.173572 9.895967 8.853018 8.476636 29 C 11.951623 11.107650 8.922982 7.939294 7.462609 30 C 10.587688 9.804375 7.595635 6.570102 6.132414 31 C 14.279855 13.510312 11.257059 10.248052 9.831846 32 H 1.080203 3.136216 4.463174 4.873817 5.430858 33 H 3.150208 1.079563 2.876743 4.063643 4.431572 34 H 5.116981 5.456696 4.160557 2.759514 2.219743 35 H 7.420979 6.943023 6.348357 5.372666 3.805406 36 H 5.952789 4.892970 2.756998 2.178427 2.211832 37 H 9.280728 9.332501 7.031587 5.735938 5.864777 38 H 11.217752 10.982130 8.579938 7.388732 7.383729 39 H 13.428855 12.998981 10.608291 9.477516 9.304181 40 H 12.375981 11.388690 9.316618 8.419489 7.843551 41 H 9.910728 8.999269 6.899744 5.948132 5.403736 42 H 4.145440 2.666267 1.086398 2.176399 2.905370 43 H 3.904057 3.175188 1.093001 2.120649 3.560884 16 17 18 19 20 16 C 0.000000 17 C 1.346399 0.000000 18 C 2.412866 1.449184 0.000000 19 C 2.772651 2.381073 1.350116 0.000000 20 C 2.440517 2.730527 2.350616 1.335754 0.000000 21 C 2.639622 3.732606 4.054875 3.638275 2.644950 22 C 3.100795 4.135018 4.640608 4.577975 3.861021 23 C 4.748701 5.590526 6.309144 6.614978 6.126472 24 C 4.819394 5.536485 5.946554 6.131902 5.729613 25 C 6.056250 6.587439 6.803107 7.013407 6.773096 26 C 7.171222 7.702823 8.028407 8.334816 8.100383 27 C 8.360152 8.779945 8.969990 9.279130 9.146560 28 C 8.592684 8.894477 8.856581 9.087326 9.061547 29 C 7.696544 7.957814 7.771040 7.899505 7.904195 30 C 6.388156 6.754329 6.668182 6.772983 6.673007 31 C 9.949493 10.175045 10.051524 10.286415 10.334574 32 H 5.578552 6.238096 6.942891 6.575237 5.731892 33 H 5.522827 6.137564 6.035489 4.945726 3.930629 34 H 1.082034 2.111733 3.398042 3.854518 3.429475 35 H 3.307181 2.186106 1.088457 2.159849 3.326936 36 H 3.478969 4.385710 4.370502 3.695245 2.711686 37 H 5.577220 6.363924 7.170086 7.581705 7.136649 38 H 7.269929 7.892089 8.398975 8.757996 8.443323 39 H 9.244547 9.674275 9.935544 10.295071 10.154425 40 H 8.157049 8.315396 7.941951 7.995254 8.094767 41 H 5.797139 6.124386 5.883635 5.863594 5.783268 42 H 4.304748 5.247010 5.269371 4.266082 2.962116 43 H 4.680923 5.880306 6.294738 5.549955 4.219307 21 22 23 24 25 21 C 0.000000 22 C 1.477153 0.000000 23 C 3.889247 2.423875 0.000000 24 C 3.612191 2.217250 1.367359 0.000000 25 C 4.863771 3.588605 2.539929 1.475897 0.000000 26 C 6.093497 4.721500 3.029760 2.508580 1.400429 27 C 7.278758 5.973954 4.411036 3.779783 2.421912 28 C 7.450192 6.309385 5.210517 4.270783 2.795019 29 C 6.490099 5.520763 4.950568 3.765075 2.421810 30 C 5.130570 4.135888 3.768300 2.485931 1.399889 31 C 8.828367 7.727489 6.621906 5.706215 4.230465 32 H 6.304988 7.325814 9.050352 9.461568 10.889516 33 H 5.010978 6.462664 8.797738 8.609908 9.786122 34 H 2.962563 3.079893 4.316035 4.690146 6.019496 35 H 4.885544 5.277276 6.696157 6.245347 6.910361 36 H 1.085143 2.128391 4.478821 3.909786 4.946453 37 H 4.932025 3.482960 1.080076 2.210874 2.943504 38 H 6.288635 4.841015 2.738709 2.738052 2.162303 39 H 8.220191 6.865897 5.072836 4.653786 3.404691 40 H 6.950835 6.156491 5.889947 4.632647 3.404650 41 H 4.480491 3.741656 4.033838 2.677736 2.146991 42 H 2.758367 4.154020 6.488014 6.216879 7.367287 43 H 3.076803 4.111406 6.090095 6.144410 7.430007 26 27 28 29 30 26 C 0.000000 27 C 1.385499 0.000000 28 C 2.408199 1.399635 0.000000 29 C 2.787589 2.425000 1.399015 0.000000 30 C 2.412719 2.787793 2.408279 1.386057 0.000000 31 C 3.720289 2.454082 1.435446 2.454699 3.721193 32 H 11.919414 13.236862 13.612967 12.730832 11.357110 33 H 11.056835 12.181261 12.176317 11.041201 9.793334 34 H 6.990226 8.252157 8.658420 7.906264 6.579183 35 H 8.089157 8.909359 8.703482 7.627736 6.657635 36 H 6.250213 7.318800 7.318964 6.247422 4.960196 37 H 2.923918 4.254137 5.283865 5.303703 4.304034 38 H 1.084356 2.131403 3.384877 3.871783 3.401476 39 H 2.147077 1.083965 2.156788 3.406798 3.871741 40 H 3.871655 3.406926 2.156191 1.084074 2.147689 41 H 3.391951 3.871096 3.392890 2.145206 1.083341 42 H 8.609915 9.730022 9.774236 8.704871 7.438313 43 H 8.498967 9.723571 10.003608 9.119348 7.804323 31 32 33 34 35 31 C 0.000000 32 H 15.022069 0.000000 33 H 13.465077 4.165620 0.000000 34 H 10.046613 5.512353 6.079435 0.000000 35 H 9.808596 7.970446 7.032334 4.190594 0.000000 36 H 8.636675 6.876046 4.876314 3.972010 5.134095 37 H 6.623876 9.745230 9.775792 5.018203 7.497411 38 H 4.583469 11.782920 11.262605 6.929039 8.530618 39 H 2.674933 14.052417 13.153500 9.056140 9.862349 40 H 2.676019 13.196868 11.227995 8.489786 7.721744 41 H 4.597153 10.724828 8.921465 6.142257 5.904374 42 H 11.081866 5.194618 2.573164 4.781399 6.252547 43 H 11.366373 4.810907 3.530144 4.758667 7.315554 36 37 38 39 40 36 H 0.000000 37 H 5.551283 0.000000 38 H 6.588944 2.281078 0.000000 39 H 8.308909 4.708388 2.454778 0.000000 40 H 6.577779 6.321356 4.955820 4.301700 0.000000 41 H 4.180413 4.774906 4.295211 4.955047 2.476678 42 H 2.493512 7.494850 8.824131 10.685845 8.982462 43 H 3.218083 6.969065 8.504708 10.575870 9.575003 41 42 43 41 H 0.000000 42 H 6.643260 0.000000 43 H 7.204059 1.776959 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3249922 0.0642614 0.0618946 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.0086340811 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2862.9745130094 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ 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-94797.chk" B after Tr= 0.000006 0.000009 -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= 36561243. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1531. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 3338 1234. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2535. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 1807 1314. Error on total polarization charges = 0.00838 SCF Done: E(RwB97XD) = -1754.31092692 A.U. after 5 cycles NFock= 5 Conv=0.29D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001590 -0.000000243 0.000000085 2 9 -0.000000173 -0.000002442 -0.000000189 3 9 -0.000001411 0.000001037 0.000000005 4 8 0.000001336 0.000000469 0.000000147 5 1 0.000001660 0.000000699 0.000000218 6 7 0.000000343 0.000001803 0.000000188 7 7 0.000001196 0.000001320 0.000000242 8 7 0.000000620 0.000001691 0.000000066 9 7 0.000000099 0.000000016 0.000000131 10 7 -0.000001605 -0.000001404 -0.000000237 11 6 0.000001170 0.000001402 0.000000085 12 6 -0.000000069 0.000002153 0.000000119 13 6 0.000000458 0.000001772 0.000000106 14 6 0.000000854 0.000001098 0.000000164 15 6 -0.000000388 -0.000000120 -0.000000223 16 6 0.000000209 -0.000000931 0.000000008 17 6 -0.000000572 -0.000001400 -0.000000100 18 6 -0.000001575 -0.000001549 -0.000000225 19 6 -0.000001651 -0.000000405 -0.000000172 20 6 -0.000001034 0.000000229 0.000000021 21 6 -0.000000159 0.000000610 0.000000130 22 6 0.000000546 0.000000071 -0.000000026 23 6 0.000001298 -0.000000703 0.000000116 24 6 0.000000522 -0.000000433 -0.000000022 25 6 0.000000052 -0.000000683 -0.000000056 26 6 0.000000561 -0.000001012 0.000000020 27 6 0.000000105 -0.000001363 -0.000000123 28 6 -0.000000800 -0.000001019 -0.000000122 29 6 -0.000001258 -0.000000652 -0.000000262 30 6 -0.000000886 -0.000000448 -0.000000118 31 6 -0.000001329 -0.000001190 -0.000000035 32 1 0.000001593 0.000001076 0.000000207 33 1 -0.000000659 0.000002362 0.000000068 34 1 0.000000855 -0.000001029 0.000000010 35 1 -0.000001937 -0.000001942 -0.000000319 36 1 -0.000000552 0.000001118 -0.000000024 37 1 0.000001946 -0.000001029 0.000000070 38 1 0.000001303 -0.000001022 0.000000034 39 1 0.000000536 -0.000001410 -0.000000046 40 1 -0.000002064 -0.000000608 -0.000000184 41 1 -0.000001305 -0.000000293 -0.000000071 42 1 -0.000000275 0.000002083 0.000000105 43 1 0.000000849 0.000002321 0.000000210 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002442 RMS 0.000000964 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 0.000000053 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 21 109 DE= 1.46D-11 DEPred=-6.02D-11 R=-2.42D-01 Trust test=-2.42D-01 RLast= 1.85D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 0 0 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 -1 -1 ITU= 0 0 0 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 -1 0 0 -1 0 ITU= -1 -1 0 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 ITU= -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 -1 -1 0 -1 ITU= -1 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 Eigenvalues --- 0.00192 0.00204 0.00368 0.00952 0.01146 Eigenvalues --- 0.01263 0.01561 0.01593 0.01700 0.01818 Eigenvalues --- 0.01866 0.01973 0.01995 0.02064 0.02103 Eigenvalues --- 0.02118 0.02146 0.02158 0.02165 0.02198 Eigenvalues --- 0.02213 0.02226 0.02259 0.02269 0.02398 Eigenvalues --- 0.02466 0.02529 0.02543 0.02588 0.02802 Eigenvalues --- 0.03235 0.03543 0.05015 0.05332 0.05672 Eigenvalues --- 0.05844 0.06280 0.06556 0.07178 0.07396 Eigenvalues --- 0.07972 0.08255 0.09244 0.10380 0.12312 Eigenvalues --- 0.13164 0.15160 0.15833 0.15868 0.15962 Eigenvalues --- 0.15992 0.16002 0.16010 0.16036 0.16127 Eigenvalues --- 0.16719 0.17797 0.19304 0.20653 0.20853 Eigenvalues --- 0.22017 0.22722 0.22821 0.22970 0.23829 Eigenvalues --- 0.24034 0.24310 0.24628 0.24760 0.25012 Eigenvalues --- 0.25136 0.25495 0.25724 0.26024 0.28202 Eigenvalues --- 0.29680 0.30025 0.30595 0.31045 0.32464 Eigenvalues --- 0.33206 0.34150 0.34449 0.34839 0.34996 Eigenvalues --- 0.35136 0.35203 0.35287 0.35388 0.35417 Eigenvalues --- 0.35436 0.35453 0.35622 0.35687 0.35791 Eigenvalues --- 0.36004 0.36244 0.36787 0.40577 0.42069 Eigenvalues --- 0.42424 0.42598 0.44127 0.45837 0.46635 Eigenvalues --- 0.46793 0.47918 0.48312 0.49164 0.50528 Eigenvalues --- 0.51122 0.51402 0.52077 0.52738 0.53398 Eigenvalues --- 0.55167 0.56135 0.56867 0.58182 0.61241 Eigenvalues --- 0.64702 0.68207 1.28481 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 109 108 107 106 105 104 103 102 101 100 RFO step: Lambda=-6.42967138D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.59163 0.40837 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002748 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29304 -0.00000 -0.00000 -0.00000 -0.00000 3.29304 R2 3.24018 0.00000 0.00000 -0.00000 -0.00000 3.24018 R3 2.53678 0.00000 0.00000 -0.00000 0.00000 2.53678 R4 2.55221 -0.00000 -0.00000 0.00000 -0.00000 2.55221 R5 1.84800 -0.00000 -0.00000 0.00000 -0.00000 1.84800 R6 2.60080 0.00000 0.00000 -0.00000 0.00000 2.60080 R7 2.55997 -0.00000 -0.00000 -0.00000 -0.00000 2.55997 R8 2.49910 -0.00000 0.00000 -0.00000 0.00000 2.49910 R9 2.55995 -0.00000 -0.00000 0.00000 -0.00000 2.55995 R10 2.49648 0.00000 0.00000 -0.00000 0.00000 2.49648 R11 2.53354 0.00000 -0.00000 0.00000 0.00000 2.53354 R12 2.74557 0.00000 0.00000 -0.00000 0.00000 2.74557 R13 2.45942 0.00000 0.00000 0.00000 0.00000 2.45942 R14 2.60205 -0.00000 -0.00000 0.00000 -0.00000 2.60205 R15 2.19169 -0.00000 -0.00000 0.00000 0.00000 2.19169 R16 2.04129 -0.00000 -0.00000 -0.00000 -0.00000 2.04129 R17 2.04008 -0.00000 -0.00000 -0.00000 -0.00000 2.04008 R18 2.86815 0.00000 -0.00000 0.00000 0.00000 2.86815 R19 2.05300 -0.00000 -0.00000 -0.00000 -0.00000 2.05300 R20 2.06547 -0.00000 -0.00000 -0.00000 -0.00000 2.06547 R21 2.96815 -0.00000 0.00000 0.00000 0.00000 2.96815 R22 2.77704 0.00000 0.00000 -0.00000 -0.00000 2.77704 R23 2.79643 -0.00000 -0.00000 -0.00000 -0.00000 2.79643 R24 2.77796 -0.00000 0.00000 -0.00000 -0.00000 2.77796 R25 2.99340 0.00000 0.00000 0.00000 0.00000 2.99340 R26 2.54432 0.00000 0.00000 0.00000 0.00000 2.54433 R27 2.04475 -0.00000 -0.00000 0.00000 -0.00000 2.04475 R28 2.73856 -0.00000 -0.00000 -0.00000 -0.00000 2.73856 R29 2.55135 0.00000 0.00000 0.00000 0.00000 2.55135 R30 2.05689 -0.00000 0.00000 0.00000 0.00000 2.05689 R31 2.52421 0.00000 0.00000 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-0.00000 0.02182 D91 0.00885 0.00000 -0.00000 0.00000 -0.00000 0.00885 D92 -3.12023 -0.00000 -0.00000 0.00000 -0.00000 -3.12023 D93 3.13425 0.00000 0.00000 -0.00000 0.00000 3.13425 D94 -0.00632 -0.00000 0.00000 -0.00000 0.00000 -0.00632 D95 -0.00689 0.00000 0.00000 -0.00000 0.00000 -0.00689 D96 3.13573 -0.00000 0.00000 -0.00000 0.00000 3.13573 D97 -0.00478 -0.00000 0.00000 -0.00000 -0.00000 -0.00478 D98 -3.14010 -0.00000 -0.00000 -0.00000 -0.00000 -3.14010 D99 3.12450 0.00000 0.00000 0.00000 0.00000 3.12451 D100 -0.01082 0.00000 0.00000 0.00000 0.00000 -0.01082 D101 -0.00135 0.00000 0.00000 -0.00000 0.00000 -0.00135 D102 -3.13954 0.00000 0.00000 -0.00000 -0.00000 -3.13954 D103 3.13399 0.00000 0.00000 -0.00000 0.00000 3.13399 D104 -0.00420 0.00000 0.00000 -0.00000 0.00000 -0.00420 D105 0.00328 0.00000 -0.00000 0.00000 -0.00000 0.00328 D106 -3.14003 0.00000 -0.00000 0.00000 -0.00000 -3.14003 D107 3.14146 0.00000 -0.00000 0.00000 0.00000 3.14146 D108 -0.00185 0.00000 -0.00000 0.00000 0.00000 -0.00185 D109 0.00090 -0.00000 -0.00000 0.00000 -0.00000 0.00090 D110 3.14146 -0.00000 -0.00000 -0.00000 -0.00000 3.14146 D111 -3.13897 -0.00000 -0.00000 0.00000 -0.00000 -3.13897 D112 0.00159 0.00000 -0.00000 -0.00000 -0.00000 0.00159 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 0.000027 0.000004 NO Predicted change in Energy=-2.801805D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.698640 5.255612 7.297030 2 9 0 -1.098354 8.020894 3.889268 3 9 0 3.916395 9.708276 4.006327 4 8 0 3.114783 5.639115 4.848437 5 1 0 3.293424 5.419489 3.912395 6 7 0 5.245573 7.458516 0.932347 7 7 0 4.379175 6.033992 2.446610 8 7 0 4.970322 7.082078 3.068853 9 7 0 2.057549 7.509881 8.469819 10 7 0 -0.507717 9.397695 15.390474 11 6 0 4.568141 6.309389 1.168446 12 6 0 5.475830 7.918184 2.150791 13 6 0 4.955344 7.170359 4.518985 14 6 0 3.553387 6.928330 5.047690 15 6 0 2.441481 8.032685 4.942334 16 6 0 1.081354 7.560702 4.600106 17 6 0 0.135998 8.437699 4.212847 18 6 0 0.376381 9.857416 4.376404 19 6 0 1.664962 10.258643 4.339114 20 6 0 2.680462 9.398551 4.454185 21 6 0 3.101084 7.551027 6.299580 22 6 0 2.320466 6.882258 7.360413 23 6 0 1.044221 5.475811 8.866491 24 6 0 1.333875 6.725483 9.339872 25 6 0 0.939464 7.282817 10.648341 26 6 0 0.403398 6.470792 11.655540 27 6 0 0.027344 7.009764 12.875254 28 6 0 0.189742 8.380488 13.107034 29 6 0 0.730854 9.201248 12.111648 30 6 0 1.101366 8.651353 10.894484 31 6 0 -0.195981 8.943283 14.369961 32 1 0 4.204432 5.657407 0.387759 33 1 0 5.989656 8.831473 2.410299 34 1 0 0.851253 6.506422 4.679748 35 1 0 -0.454227 10.488475 4.687199 36 1 0 3.741224 8.326380 6.707726 37 1 0 0.481640 4.685469 9.341283 38 1 0 0.286173 5.404479 11.497231 39 1 0 -0.385511 6.374019 13.650082 40 1 0 0.857228 10.262459 12.293520 41 1 0 1.520953 9.280578 10.118822 42 1 0 5.341384 8.145043 4.803985 43 1 0 5.601834 6.391962 4.932264 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.204114 0.000000 3 F 5.964343 5.292322 0.000000 4 O 2.854496 4.933903 4.231998 0.000000 5 H 3.745123 5.104465 4.334814 0.977917 0.000000 6 N 7.612011 7.021756 4.034537 4.815210 4.104779 7 N 5.596224 6.002697 4.018363 2.742880 1.924837 8 N 5.649546 6.195425 2.981030 2.948235 2.507540 9 N 2.566316 5.585902 5.311404 4.210928 5.164033 10 N 9.355677 11.598369 12.217529 11.763672 12.728750 11 C 6.848651 6.514697 4.475575 4.012960 3.153741 12 C 6.916664 6.800938 3.013185 4.248058 3.756279 13 C 4.689341 6.145504 2.789849 2.416798 2.489072 14 C 3.361191 4.916740 2.990704 1.376282 1.906064 15 C 3.715985 3.693172 2.420555 2.488238 2.935196 16 C 3.601095 2.338417 3.605842 2.808736 3.154519 17 C 4.698906 1.342406 3.993547 4.136327 4.378264 18 C 5.608478 2.405194 3.562429 5.051309 5.331008 19 C 5.812119 3.584104 2.341495 4.868412 5.123612 20 C 5.119540 4.061591 1.350569 3.804922 4.062290 21 C 2.868918 4.864736 3.252301 2.400295 3.206104 22 C 1.742603 5.003366 4.667253 2.913137 3.869776 23 C 1.714631 5.986721 7.055802 4.523124 5.441061 24 C 2.542986 6.107611 6.634242 4.952254 5.916330 25 C 3.989636 7.098066 7.672113 6.408796 7.374693 26 C 4.706477 8.060587 9.018476 7.374276 8.331493 27 C 6.081682 9.112493 10.053086 8.708659 9.671044 28 C 6.767405 9.314275 9.923398 9.180165 10.146021 29 C 6.299619 8.505691 8.723587 8.433632 9.385959 30 C 4.982918 7.369484 7.515861 7.048554 7.999977 31 C 8.198467 10.559830 11.175945 10.608398 11.573839 32 H 7.360602 6.779836 5.439352 4.591875 3.648233 33 H 7.421573 7.285895 2.759439 4.939692 4.600826 34 H 3.022045 2.592191 4.483354 2.429865 2.781089 35 H 6.231285 2.672180 4.491618 6.023298 6.351364 36 H 3.734843 5.608792 3.039387 3.327278 4.057637 37 H 2.446451 6.583761 8.092459 5.294200 6.157738 38 H 4.433837 8.163556 9.370956 7.229284 8.159259 39 H 6.779070 9.924406 11.073647 9.500584 10.453144 40 H 7.123300 8.915176 8.851168 9.049924 9.981616 41 H 4.918784 6.874222 6.579032 6.601326 7.521263 42 H 5.275762 6.505563 2.260653 3.352522 3.523879 43 H 4.703014 6.973793 3.833537 2.599852 2.704551 6 7 8 9 10 6 N 0.000000 7 N 2.252311 0.000000 8 N 2.186807 1.354668 0.000000 9 N 8.184108 6.621725 6.151236 0.000000 10 N 15.681141 14.238673 13.681862 7.618392 0.000000 11 C 1.354677 1.321081 2.090537 7.813725 15.413242 12 C 1.322467 2.200077 1.340690 7.195935 14.604143 13 C 3.609881 2.432702 1.452894 4.911373 12.369128 14 C 4.481143 2.871826 2.438676 3.779775 11.382596 15 C 4.926723 3.738725 3.287647 3.586625 10.941876 16 C 5.550100 4.224217 4.206886 3.991268 11.060368 17 C 6.150466 5.186709 5.149477 4.761829 11.237229 18 C 6.428474 5.862170 5.524173 5.009321 11.059055 19 C 5.680453 5.366209 4.757051 4.977202 11.295765 20 C 4.769369 4.270391 3.539584 4.481117 11.391527 21 C 5.780535 4.333624 3.761857 2.408442 9.953792 22 C 7.085785 5.394747 5.047688 1.301468 8.877383 23 C 9.194189 7.255919 7.183799 2.306865 7.768658 24 C 9.301892 7.567634 7.257864 1.376944 6.866000 25 C 10.628923 8.981068 8.587011 2.459193 5.390256 26 C 11.807164 10.040020 9.744828 3.736943 4.831834 27 C 13.040871 11.342274 10.981975 4.876444 3.509250 28 C 13.214934 11.691965 11.193967 5.074488 2.595237 29 C 12.181813 10.805310 10.209609 4.228920 3.510462 30 C 10.855482 9.431924 8.869721 2.845390 4.833229 31 C 14.573418 13.098180 12.564626 6.476474 1.159791 32 H 2.150476 2.100290 3.131220 8.565072 16.164021 33 H 2.150119 3.228136 2.129111 7.343423 14.526576 34 H 5.853166 4.201944 4.460168 4.102038 11.177026 35 H 7.467749 6.944381 6.606687 5.430401 10.758846 36 H 6.030858 4.880485 4.037371 2.570293 9.725808 37 H 10.054604 8.034041 8.076843 3.349663 7.731533 38 H 11.850379 9.953024 9.787398 4.090930 5.633239 39 H 13.950843 12.179312 11.880602 5.838994 3.490920 40 H 12.497836 11.280323 10.588997 4.861907 3.493138 41 H 10.078890 8.807530 8.150682 2.478410 5.649737 42 H 3.933203 3.307507 2.068397 4.962393 12.159558 43 H 4.154973 2.793119 2.085035 5.130887 12.479391 11 12 13 14 15 11 C 0.000000 12 C 2.092157 0.000000 13 C 3.480992 2.537418 0.000000 14 C 4.057259 3.614917 1.517758 0.000000 15 C 4.662044 4.124694 2.691159 1.570679 0.000000 16 C 5.049728 5.043645 3.894450 2.590593 1.479808 17 C 5.782903 5.747676 4.992591 3.828016 2.451824 18 C 6.360058 5.892229 5.311074 4.373047 2.813283 19 C 5.837653 4.978878 4.516245 3.893484 2.433464 20 C 4.889002 3.912953 3.184985 2.686306 1.470031 21 C 5.479276 4.794443 2.598790 1.469544 1.584042 22 C 6.612161 6.178157 3.885781 2.621241 2.680528 23 C 8.507218 8.408625 6.088447 4.794681 4.887632 24 C 8.798057 8.382197 6.045983 4.836342 4.719524 25 C 10.197219 9.653532 7.328639 6.190763 5.947847 26 C 11.284958 10.870362 8.493529 7.334539 7.187519 27 C 12.576117 12.063389 9.702485 8.585474 8.354977 28 C 12.883700 12.173567 9.895957 8.853016 8.476652 29 C 11.951623 11.107643 8.922969 7.939292 7.462630 30 C 10.587688 9.804369 7.595622 6.570100 6.132434 31 C 14.279855 13.510307 11.257049 10.248050 9.831864 32 H 1.080203 3.136216 4.463174 4.873814 5.430847 33 H 3.150208 1.079563 2.876744 4.063642 4.431569 34 H 5.116964 5.456686 4.160556 2.759515 2.219743 35 H 7.420954 6.943007 6.348358 5.372668 3.805407 36 H 5.952786 4.892968 2.757002 2.178427 2.211831 37 H 9.280726 9.332501 7.031591 5.735939 5.864775 38 H 11.217749 10.982131 8.579942 7.388734 7.383732 39 H 13.428852 12.998979 10.608290 9.477517 9.304189 40 H 12.375981 11.388682 9.316600 8.419485 7.843576 41 H 9.910729 8.999261 6.899728 5.948129 5.403762 42 H 4.145440 2.666268 1.086398 2.176399 2.905374 43 H 3.904058 3.175189 1.093001 2.120648 3.560885 16 17 18 19 20 16 C 0.000000 17 C 1.346399 0.000000 18 C 2.412866 1.449183 0.000000 19 C 2.772652 2.381074 1.350117 0.000000 20 C 2.440517 2.730527 2.350616 1.335754 0.000000 21 C 2.639624 3.732610 4.054879 3.638277 2.644948 22 C 3.100803 4.135029 4.640618 4.577980 3.861021 23 C 4.748705 5.590532 6.309149 6.614979 6.126469 24 C 4.819413 5.536513 5.946580 6.131918 5.729618 25 C 6.056279 6.587481 6.803148 7.013433 6.773107 26 C 7.171240 7.702851 8.028436 8.334834 8.100389 27 C 8.360177 8.779983 8.970028 9.279154 9.146570 28 C 8.592721 8.894534 8.856639 9.087363 9.061564 29 C 7.696591 7.957885 7.771114 7.899552 7.904216 30 C 6.388201 6.754395 6.668250 6.773027 6.673027 31 C 9.949532 10.175107 10.051588 10.286455 10.334592 32 H 5.578531 6.238067 6.942863 6.575218 5.731882 33 H 5.522819 6.137552 6.035477 4.945717 3.930625 34 H 1.082034 2.111733 3.398041 3.854520 3.429475 35 H 3.307181 2.186106 1.088457 2.159849 3.326936 36 H 3.478970 4.385712 4.370504 3.695244 2.711681 37 H 5.577220 6.363926 7.170086 7.581703 7.136644 38 H 7.269935 7.892099 8.398986 8.758002 8.443324 39 H 9.244565 9.674304 9.935575 10.295090 10.154432 40 H 8.157104 8.315480 7.942040 7.995312 8.094794 41 H 5.797193 6.124467 5.883719 5.863648 5.783294 42 H 4.304750 5.247012 5.269374 4.266086 2.962119 43 H 4.680921 5.880303 6.294737 5.549957 4.219308 21 22 23 24 25 21 C 0.000000 22 C 1.477153 0.000000 23 C 3.889247 2.423875 0.000000 24 C 3.612191 2.217251 1.367359 0.000000 25 C 4.863770 3.588606 2.539929 1.475897 0.000000 26 C 6.093498 4.721501 3.029759 2.508580 1.400429 27 C 7.278758 5.973955 4.411035 3.779783 2.421913 28 C 7.450191 6.309385 5.210518 4.270783 2.795020 29 C 6.490096 5.520763 4.950569 3.765075 2.421810 30 C 5.130568 4.135887 3.768301 2.485931 1.399889 31 C 8.828366 7.727490 6.621907 5.706215 4.230465 32 H 6.304983 7.325810 9.050348 9.461565 10.889515 33 H 5.010978 6.462663 8.797739 8.609905 9.786119 34 H 2.962566 3.079903 4.316041 4.690167 6.019524 35 H 4.885551 5.277290 6.696165 6.245381 6.910415 36 H 1.085143 2.128390 4.478822 3.909782 4.946447 37 H 4.932025 3.482960 1.080076 2.210874 2.943505 38 H 6.288638 4.841017 2.738707 2.738052 2.162304 39 H 8.220192 6.865898 5.072835 4.653786 3.404691 40 H 6.950832 6.156490 5.889949 4.632647 3.404650 41 H 4.480487 3.741655 4.033840 2.677736 2.146991 42 H 2.758370 4.154021 6.488017 6.216876 7.367281 43 H 3.076807 4.111408 6.090100 6.144406 7.429998 26 27 28 29 30 26 C 0.000000 27 C 1.385499 0.000000 28 C 2.408199 1.399635 0.000000 29 C 2.787589 2.425000 1.399015 0.000000 30 C 2.412719 2.787793 2.408279 1.386057 0.000000 31 C 3.720289 2.454083 1.435446 2.454699 3.721193 32 H 11.919411 13.236860 13.612967 12.730834 11.357112 33 H 11.056834 12.181259 12.176311 11.041191 9.793325 34 H 6.990244 8.252181 8.658457 7.906309 6.579227 35 H 8.089195 8.909410 8.703559 7.627832 6.657722 36 H 6.250213 7.318797 7.318955 6.247408 4.960182 37 H 2.923916 4.254137 5.283867 5.303705 4.304036 38 H 1.084356 2.131403 3.384877 3.871783 3.401476 39 H 2.147077 1.083965 2.156788 3.406798 3.871741 40 H 3.871655 3.406926 2.156191 1.084074 2.147689 41 H 3.391951 3.871096 3.392890 2.145205 1.083341 42 H 8.609914 9.730018 9.774225 8.704854 7.438298 43 H 8.498965 9.723565 10.003592 9.119326 7.804302 31 32 33 34 35 31 C 0.000000 32 H 15.022070 0.000000 33 H 13.465070 4.165620 0.000000 34 H 10.046652 5.512333 6.079428 0.000000 35 H 9.808679 7.970415 7.032322 4.190594 0.000000 36 H 8.636666 6.876043 4.876314 3.972012 5.134101 37 H 6.623877 9.745227 9.775793 5.018206 7.497414 38 H 4.583469 11.782915 11.262608 6.929045 8.530635 39 H 2.674934 14.052413 13.153500 9.056158 9.862390 40 H 2.676019 13.196872 11.227983 8.489839 7.721860 41 H 4.597153 10.724832 8.921453 6.142309 5.904480 42 H 11.081854 5.194618 2.573165 4.781401 6.252553 43 H 11.366355 4.810908 3.530145 4.758665 7.315556 36 37 38 39 40 36 H 0.000000 37 H 5.551284 0.000000 38 H 6.588949 2.281073 0.000000 39 H 8.308909 4.708386 2.454778 0.000000 40 H 6.577761 6.321359 4.955820 4.301701 0.000000 41 H 4.180392 4.774910 4.295211 4.955047 2.476678 42 H 2.493516 7.494854 8.824136 10.685844 8.982440 43 H 3.218091 6.969072 8.504715 10.575867 9.574974 41 42 43 41 H 0.000000 42 H 6.643238 0.000000 43 H 7.204032 1.776959 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3249915 0.0642612 0.0618947 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.0082300557 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2862.9741089916 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ 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-94797.chk" B after Tr= -0.000001 -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= 36561243. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 2466. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 1876 1314. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 2466. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 2491 1684. Error on total polarization charges = 0.00838 SCF Done: E(RwB97XD) = -1754.31092692 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 0.000001630 -0.000000348 0.000000137 2 9 -0.000000116 -0.000002441 -0.000000139 3 9 -0.000001349 0.000001043 -0.000000031 4 8 0.000001424 0.000000514 0.000000143 5 1 0.000001617 0.000000649 0.000000173 6 7 0.000000342 0.000001852 0.000000179 7 7 0.000001241 0.000001314 0.000000195 8 7 0.000000609 0.000001795 0.000000071 9 7 -0.000000079 0.000000011 0.000000001 10 7 -0.000001650 -0.000001382 -0.000000202 11 6 0.000001104 0.000001352 0.000000115 12 6 -0.000000028 0.000002040 0.000000159 13 6 0.000000413 0.000001804 0.000000125 14 6 0.000000614 0.000000855 0.000000147 15 6 -0.000000164 0.000000090 0.000000007 16 6 0.000000045 -0.000000904 -0.000000086 17 6 -0.000000575 -0.000001493 -0.000000177 18 6 -0.000001309 -0.000001317 -0.000000200 19 6 -0.000001773 -0.000000717 -0.000000125 20 6 -0.000001289 0.000000474 -0.000000160 21 6 0.000000057 0.000000646 0.000000054 22 6 0.000000474 0.000000146 0.000000084 23 6 0.000001382 -0.000000669 0.000000087 24 6 0.000000542 -0.000000435 -0.000000033 25 6 0.000000063 -0.000000646 -0.000000056 26 6 0.000000575 -0.000000979 0.000000014 27 6 0.000000154 -0.000001134 -0.000000036 28 6 -0.000000834 -0.000001059 -0.000000097 29 6 -0.000001371 -0.000000729 -0.000000150 30 6 -0.000000909 -0.000000507 -0.000000100 31 6 -0.000001225 -0.000001284 -0.000000241 32 1 0.000001609 0.000001077 0.000000193 33 1 -0.000000665 0.000002386 0.000000088 34 1 0.000000848 -0.000001110 0.000000014 35 1 -0.000001947 -0.000001957 -0.000000253 36 1 -0.000000509 0.000001092 0.000000020 37 1 0.000001936 -0.000001047 0.000000088 38 1 0.000001361 -0.000001076 0.000000048 39 1 0.000000589 -0.000001417 -0.000000051 40 1 -0.000002119 -0.000000611 -0.000000217 41 1 -0.000001332 -0.000000277 -0.000000116 42 1 -0.000000291 0.000002106 0.000000112 43 1 0.000000902 0.000002296 0.000000217 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002441 RMS 0.000000966 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000196 RMS 0.000000044 Search for a local minimum. Step number 110 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 11 12 13 14 15 16 17 18 19 20 21 110 DE= -9.09D-12 DEPred=-2.80D-11 R= 3.25D-01 Trust test= 3.25D-01 RLast= 7.66D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 0 0 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 -1 ITU= -1 0 0 0 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 -1 0 0 -1 ITU= 0 -1 -1 0 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 ITU= 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 -1 -1 0 ITU= -1 -1 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 Eigenvalues --- 0.00189 0.00287 0.00385 0.00957 0.01148 Eigenvalues --- 0.01250 0.01559 0.01590 0.01694 0.01817 Eigenvalues --- 0.01867 0.01967 0.01986 0.02062 0.02103 Eigenvalues --- 0.02113 0.02144 0.02157 0.02165 0.02198 Eigenvalues --- 0.02213 0.02226 0.02254 0.02271 0.02389 Eigenvalues --- 0.02464 0.02530 0.02553 0.02588 0.02800 Eigenvalues --- 0.03228 0.03543 0.05026 0.05368 0.05630 Eigenvalues --- 0.05793 0.06248 0.06525 0.07024 0.07352 Eigenvalues --- 0.07931 0.08259 0.09232 0.10369 0.12305 Eigenvalues --- 0.13152 0.15069 0.15848 0.15877 0.15962 Eigenvalues --- 0.15990 0.16001 0.16009 0.16034 0.16129 Eigenvalues --- 0.16703 0.17766 0.19301 0.20703 0.20838 Eigenvalues --- 0.22016 0.22699 0.22803 0.22969 0.23834 Eigenvalues --- 0.24032 0.24302 0.24624 0.24744 0.25015 Eigenvalues --- 0.25133 0.25489 0.25768 0.26028 0.28215 Eigenvalues --- 0.29626 0.29911 0.30468 0.30925 0.32440 Eigenvalues --- 0.33243 0.34122 0.34402 0.34831 0.34998 Eigenvalues --- 0.35139 0.35197 0.35288 0.35390 0.35418 Eigenvalues --- 0.35443 0.35458 0.35616 0.35696 0.35792 Eigenvalues --- 0.36004 0.36233 0.36821 0.40600 0.42072 Eigenvalues --- 0.42397 0.42594 0.44006 0.45838 0.46633 Eigenvalues --- 0.46728 0.47877 0.48238 0.49103 0.50479 Eigenvalues --- 0.51130 0.51283 0.52006 0.52732 0.53432 Eigenvalues --- 0.55092 0.56125 0.56888 0.58173 0.61249 Eigenvalues --- 0.64711 0.68189 1.28524 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 110 109 108 107 106 105 104 103 102 101 RFO step: Lambda=-3.90975867D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.88540462D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003768 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29304 0.00000 0.00000 0.00000 0.00000 3.29304 R2 3.24018 -0.00000 0.00000 0.00000 0.00000 3.24018 R3 2.53678 -0.00000 0.00000 0.00000 0.00000 2.53678 R4 2.55221 0.00000 0.00000 -0.00000 -0.00000 2.55221 R5 1.84800 -0.00000 0.00000 0.00000 0.00000 1.84800 R6 2.60080 0.00000 0.00000 -0.00000 -0.00000 2.60080 R7 2.55997 0.00000 0.00000 -0.00000 -0.00000 2.55997 R8 2.49910 -0.00000 0.00000 0.00000 0.00000 2.49910 R9 2.55995 0.00000 0.00000 -0.00000 -0.00000 2.55995 R10 2.49648 0.00000 0.00000 0.00000 0.00000 2.49648 R11 2.53354 -0.00000 0.00000 -0.00000 -0.00000 2.53354 R12 2.74557 0.00000 0.00000 0.00000 0.00000 2.74557 R13 2.45942 0.00000 0.00000 -0.00000 -0.00000 2.45942 R14 2.60205 -0.00000 0.00000 -0.00000 -0.00000 2.60205 R15 2.19169 0.00000 0.00000 -0.00000 -0.00000 2.19169 R16 2.04129 0.00000 0.00000 0.00000 0.00000 2.04129 R17 2.04008 -0.00000 0.00000 0.00000 0.00000 2.04008 R18 2.86815 0.00000 0.00000 -0.00000 -0.00000 2.86815 R19 2.05300 0.00000 0.00000 0.00000 0.00000 2.05300 R20 2.06547 -0.00000 0.00000 0.00000 0.00000 2.06547 R21 2.96815 0.00000 0.00000 -0.00000 -0.00000 2.96815 R22 2.77704 0.00000 0.00000 0.00000 0.00000 2.77704 R23 2.79643 0.00000 0.00000 0.00000 0.00000 2.79643 R24 2.77796 0.00000 0.00000 0.00000 0.00000 2.77796 R25 2.99340 -0.00000 0.00000 -0.00000 -0.00000 2.99340 R26 2.54433 0.00000 0.00000 -0.00000 -0.00000 2.54433 R27 2.04475 0.00000 0.00000 0.00000 0.00000 2.04475 R28 2.73856 0.00000 0.00000 0.00000 0.00000 2.73856 R29 2.55135 -0.00000 0.00000 -0.00000 -0.00000 2.55135 R30 2.05689 0.00000 0.00000 0.00000 0.00000 2.05689 R31 2.52421 -0.00000 0.00000 -0.00000 -0.00000 2.52421 R32 2.79141 0.00000 0.00000 0.00000 0.00000 2.79142 R33 2.05062 -0.00000 0.00000 0.00000 0.00000 2.05062 R34 2.58393 -0.00000 0.00000 -0.00000 -0.00000 2.58393 R35 2.04105 -0.00000 0.00000 0.00000 0.00000 2.04105 R36 2.78904 -0.00000 0.00000 -0.00000 -0.00000 2.78904 R37 2.64643 0.00000 0.00000 -0.00000 -0.00000 2.64643 R38 2.64541 -0.00000 0.00000 -0.00000 -0.00000 2.64541 R39 2.61821 -0.00000 0.00000 0.00000 0.00000 2.61821 R40 2.04914 0.00000 0.00000 0.00000 0.00000 2.04914 R41 2.64493 -0.00000 0.00000 -0.00000 -0.00000 2.64493 R42 2.04840 -0.00000 0.00000 0.00000 0.00000 2.04840 R43 2.64376 -0.00000 0.00000 -0.00000 -0.00000 2.64376 R44 2.71260 -0.00000 0.00000 0.00000 0.00000 2.71260 R45 2.61927 -0.00000 0.00000 0.00000 0.00000 2.61927 R46 2.04860 0.00000 0.00000 0.00000 0.00000 2.04860 R47 2.04722 -0.00000 0.00000 0.00000 0.00000 2.04722 A1 1.55382 0.00000 0.00000 -0.00000 -0.00000 1.55382 A2 1.86580 -0.00000 0.00000 -0.00000 -0.00000 1.86579 A3 1.79398 0.00000 0.00000 -0.00000 -0.00000 1.79398 A4 1.79334 -0.00000 0.00000 0.00000 0.00000 1.79334 A5 1.90975 0.00000 0.00000 0.00000 0.00000 1.90975 A6 2.09552 0.00000 0.00000 0.00000 0.00000 2.09552 A7 2.27767 -0.00000 0.00000 -0.00000 -0.00000 2.27767 A8 1.94989 -0.00000 0.00000 -0.00000 -0.00000 1.94989 A9 2.00092 -0.00000 0.00000 -0.00000 -0.00000 2.00092 A10 2.15845 0.00000 0.00000 -0.00000 -0.00000 2.15845 A11 2.12382 0.00000 0.00000 0.00000 0.00000 2.12382 A12 1.92676 0.00000 0.00000 0.00000 0.00000 1.92676 A13 2.21229 -0.00000 0.00000 -0.00000 -0.00000 2.21229 A14 2.14413 -0.00000 0.00000 0.00000 0.00000 2.14413 A15 1.92572 -0.00000 0.00000 0.00000 0.00000 1.92572 A16 1.88882 -0.00000 0.00000 -0.00000 -0.00000 1.88882 A17 1.90501 0.00000 0.00000 0.00000 0.00000 1.90501 A18 1.96050 0.00000 0.00000 -0.00000 -0.00000 1.96050 A19 1.87661 -0.00000 0.00000 0.00000 0.00000 1.87661 A20 1.90664 -0.00000 0.00000 0.00000 0.00000 1.90664 A21 1.97503 -0.00000 0.00000 -0.00000 -0.00000 1.97503 A22 2.00789 -0.00000 0.00000 0.00000 0.00000 2.00789 A23 2.00664 -0.00000 0.00000 0.00000 0.00000 2.00664 A24 2.11579 0.00000 0.00000 -0.00000 -0.00000 2.11579 A25 2.11004 0.00000 0.00000 -0.00000 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2.07341 0.00000 0.00000 0.00000 0.00000 2.07341 A64 2.08894 -0.00000 0.00000 0.00000 0.00000 2.08894 A65 2.09960 -0.00000 0.00000 0.00000 0.00000 2.09960 A66 2.09463 0.00000 0.00000 -0.00000 -0.00000 2.09463 A67 2.09625 0.00000 0.00000 -0.00000 -0.00000 2.09625 A68 2.09265 0.00000 0.00000 0.00000 0.00000 2.09265 A69 2.09428 -0.00000 0.00000 0.00000 0.00000 2.09428 A70 2.08913 0.00000 0.00000 0.00000 0.00000 2.08913 A71 2.09442 0.00000 0.00000 -0.00000 -0.00000 2.09442 A72 2.09963 -0.00000 0.00000 0.00000 0.00000 2.09963 A73 2.10754 -0.00000 0.00000 -0.00000 -0.00000 2.10754 A74 2.07912 0.00000 0.00000 -0.00000 -0.00000 2.07912 A75 2.09653 0.00000 0.00000 0.00000 0.00000 2.09653 A76 3.14130 0.00000 0.00000 -0.00000 -0.00000 3.14130 A77 3.14161 -0.00000 0.00000 -0.00000 -0.00000 3.14161 D1 0.00755 -0.00000 0.00000 -0.00000 -0.00000 0.00755 D2 3.13403 -0.00000 0.00000 -0.00000 -0.00000 3.13403 D3 -0.00857 0.00000 0.00000 0.00000 0.00000 -0.00857 D4 3.12222 0.00000 0.00000 -0.00000 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0.00001 2.44869 D42 -0.10131 -0.00000 0.00000 0.00001 0.00001 -0.10130 D43 0.07857 0.00000 0.00000 -0.00001 -0.00001 0.07857 D44 2.67211 0.00000 0.00000 -0.00000 -0.00000 2.67211 D45 -2.39380 0.00000 0.00000 -0.00000 -0.00000 -2.39381 D46 0.19973 0.00000 0.00000 -0.00000 -0.00000 0.19973 D47 -2.89634 -0.00000 0.00000 -0.00000 -0.00000 -2.89634 D48 0.26215 -0.00000 0.00000 0.00000 0.00000 0.26215 D49 -0.27480 -0.00000 0.00000 -0.00000 -0.00000 -0.27480 D50 2.88369 0.00000 0.00000 0.00000 0.00000 2.88369 D51 2.28130 -0.00000 0.00000 0.00000 0.00000 2.28130 D52 -0.84340 -0.00000 0.00000 0.00000 0.00000 -0.84340 D53 0.05890 -0.00000 0.00000 0.00000 0.00000 0.05890 D54 3.08813 0.00000 0.00000 -0.00000 -0.00000 3.08813 D55 -2.51432 -0.00000 0.00000 0.00000 0.00000 -2.51432 D56 0.51490 0.00000 0.00000 0.00000 0.00000 0.51490 D57 1.21946 0.00000 0.00000 0.00000 0.00000 1.21946 D58 -2.03450 0.00000 0.00000 0.00000 0.00000 -2.03450 D59 -0.22433 0.00000 0.00000 0.00000 0.00000 -0.22433 D60 -2.56577 0.00000 0.00000 0.00000 0.00000 -2.56577 D61 2.28270 0.00000 0.00000 0.00000 0.00000 2.28271 D62 -0.05874 0.00000 0.00000 0.00000 0.00000 -0.05874 D63 3.13203 0.00000 0.00000 0.00000 0.00000 3.13203 D64 -0.20393 0.00000 0.00000 0.00000 0.00000 -0.20393 D65 -0.02665 0.00000 0.00000 -0.00000 -0.00000 -0.02665 D66 2.92057 -0.00000 0.00000 -0.00000 -0.00000 2.92057 D67 -2.83768 0.00000 0.00000 -0.00000 -0.00000 -2.83768 D68 0.48450 0.00000 0.00000 0.00000 0.00000 0.48450 D69 0.49456 0.00000 0.00000 0.00000 0.00000 0.49456 D70 -2.46644 0.00000 0.00000 0.00000 0.00000 -2.46644 D71 -0.25982 -0.00000 0.00000 -0.00000 -0.00000 -0.25982 D72 2.68904 -0.00000 0.00000 -0.00000 -0.00000 2.68904 D73 2.77081 0.00000 0.00000 -0.00000 -0.00000 2.77081 D74 -0.25483 -0.00000 0.00000 -0.00000 -0.00000 -0.25483 D75 -0.06912 0.00000 0.00000 0.00004 0.00004 -0.06909 D76 3.05654 0.00000 0.00000 0.00003 0.00003 3.05658 D77 1.26325 0.00000 0.00000 0.00004 0.00004 1.26329 D78 -1.89427 0.00000 0.00000 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-0.00478 0.00000 0.00000 -0.00000 -0.00000 -0.00478 D98 -3.14010 0.00000 0.00000 0.00000 0.00000 -3.14010 D99 3.12451 0.00000 0.00000 -0.00000 -0.00000 3.12450 D100 -0.01082 -0.00000 0.00000 -0.00000 -0.00000 -0.01082 D101 -0.00135 -0.00000 0.00000 -0.00000 -0.00000 -0.00135 D102 -3.13954 -0.00000 0.00000 -0.00000 -0.00000 -3.13954 D103 3.13399 -0.00000 0.00000 -0.00000 -0.00000 3.13399 D104 -0.00420 -0.00000 0.00000 -0.00000 -0.00000 -0.00420 D105 0.00328 -0.00000 0.00000 0.00000 0.00000 0.00328 D106 -3.14003 -0.00000 0.00000 0.00000 0.00000 -3.14003 D107 3.14146 0.00000 0.00000 0.00000 0.00000 3.14146 D108 -0.00185 -0.00000 0.00000 0.00000 0.00000 -0.00185 D109 0.00090 0.00000 0.00000 0.00000 0.00000 0.00090 D110 3.14146 -0.00000 0.00000 0.00000 0.00000 3.14146 D111 -3.13897 0.00000 0.00000 0.00000 0.00000 -3.13897 D112 0.00159 -0.00000 0.00000 0.00000 0.00000 0.00159 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 0.000038 0.000004 NO Predicted change in Energy=-1.662701D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.698692 5.255587 7.297049 2 9 0 -1.098355 8.020927 3.889333 3 9 0 3.916410 9.708265 4.006324 4 8 0 3.114778 5.639109 4.848428 5 1 0 3.293403 5.419490 3.912381 6 7 0 5.245558 7.458520 0.932331 7 7 0 4.379138 6.034004 2.446588 8 7 0 4.970311 7.082072 3.068835 9 7 0 2.057560 7.509874 8.469817 10 7 0 -0.507786 9.397718 15.390435 11 6 0 4.568102 6.309406 1.168425 12 6 0 5.475833 7.918173 2.150777 13 6 0 4.955347 7.170341 4.518968 14 6 0 3.553394 6.928319 5.047686 15 6 0 2.441496 8.032684 4.942349 16 6 0 1.081360 7.560714 4.600137 17 6 0 0.136006 8.437720 4.212895 18 6 0 0.376403 9.857435 4.376455 19 6 0 1.664987 10.258650 4.339148 20 6 0 2.680482 9.398550 4.454201 21 6 0 3.101109 7.551013 6.299585 22 6 0 2.320492 6.882244 7.360419 23 6 0 1.044263 5.475791 8.866505 24 6 0 1.333894 6.725473 9.339875 25 6 0 0.939466 7.282814 10.648336 26 6 0 0.403424 6.470787 11.655546 27 6 0 0.027353 7.009766 12.875251 28 6 0 0.189708 8.380498 13.107012 29 6 0 0.730797 9.201260 12.111614 30 6 0 1.101327 8.651359 10.894458 31 6 0 -0.196034 8.943301 14.369929 32 1 0 4.204374 5.657438 0.387734 33 1 0 5.989679 8.831449 2.410289 34 1 0 0.851251 6.506435 4.679781 35 1 0 -0.454194 10.488499 4.687266 36 1 0 3.741262 8.326357 6.707729 37 1 0 0.481691 4.685446 9.341302 38 1 0 0.286233 5.404468 11.497252 39 1 0 -0.385483 6.374019 13.650089 40 1 0 0.857138 10.262477 12.293471 41 1 0 1.520897 9.280585 10.118788 42 1 0 5.341397 8.145021 4.803972 43 1 0 5.601836 6.391936 4.932236 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.204142 0.000000 3 F 5.964351 5.292321 0.000000 4 O 2.854494 4.933904 4.231996 0.000000 5 H 3.745122 5.104462 4.334807 0.977917 0.000000 6 N 7.612017 7.021780 4.034529 4.815215 4.104784 7 N 5.596222 6.002691 4.018345 2.742879 1.924837 8 N 5.649542 6.195431 2.981021 2.948236 2.507543 9 N 2.566316 5.585857 5.311405 4.210930 5.164033 10 N 9.355677 11.598261 12.217526 11.763674 12.728749 11 C 6.848655 6.514705 4.475558 4.012963 3.153745 12 C 6.916666 6.800962 3.013185 4.248063 3.756284 13 C 4.689330 6.145506 2.789848 2.416798 2.489073 14 C 3.361188 4.916740 2.990705 1.376282 1.906063 15 C 3.715997 3.693173 2.420555 2.488239 2.935193 16 C 3.601116 2.338417 3.605842 2.808737 3.154517 17 C 4.698931 1.342407 3.993546 4.136328 4.378261 18 C 5.608504 2.405194 3.562428 5.051309 5.331004 19 C 5.812139 3.584103 2.341495 4.868411 5.123606 20 C 5.119554 4.061591 1.350569 3.804922 4.062285 21 C 2.868917 4.864733 3.252307 2.400296 3.206105 22 C 1.742603 5.003354 4.667258 2.913138 3.869776 23 C 1.714631 5.986716 7.055808 4.523124 5.441060 24 C 2.542987 6.107572 6.634245 4.952255 5.916329 25 C 3.989636 7.098002 7.672114 6.408797 7.374692 26 C 4.706477 8.060542 9.018477 7.374279 8.331495 27 C 6.081682 9.112430 10.053086 8.708662 9.671045 28 C 6.767405 9.314182 9.923396 9.180167 10.146020 29 C 6.299619 8.505580 8.723584 8.433633 9.385955 30 C 4.982917 7.369384 7.515859 7.048555 7.999973 31 C 8.198467 10.559728 11.175942 10.608400 11.573838 32 H 7.360608 6.779838 5.439330 4.591878 3.648236 33 H 7.421575 7.285927 2.759452 4.939698 4.600831 34 H 3.022063 2.592191 4.483354 2.429867 2.781089 35 H 6.231312 2.672181 4.491618 6.023298 6.351361 36 H 3.734838 5.608790 3.039397 3.327279 4.057637 37 H 2.446451 6.583763 8.092466 5.294199 6.157737 38 H 4.433837 8.163539 9.370958 7.229287 8.159262 39 H 6.779070 9.924356 11.073648 9.500587 10.453147 40 H 7.123299 8.915045 8.851164 9.049925 9.981612 41 H 4.918783 6.874105 6.579028 6.601326 7.521257 42 H 5.275751 6.505564 2.260655 3.352522 3.523880 43 H 4.702995 6.973794 3.833538 2.599852 2.704555 6 7 8 9 10 6 N 0.000000 7 N 2.252311 0.000000 8 N 2.186807 1.354668 0.000000 9 N 8.184111 6.621723 6.151239 0.000000 10 N 15.681142 14.238672 13.681871 7.618392 0.000000 11 C 1.354677 1.321081 2.090537 7.813724 15.413237 12 C 1.322467 2.200077 1.340690 7.195941 14.604153 13 C 3.609881 2.432702 1.452894 4.911381 12.369148 14 C 4.481147 2.871823 2.438677 3.779776 11.382599 15 C 4.926731 3.738717 3.287647 3.586610 10.941850 16 C 5.550116 4.224211 4.206890 3.991237 11.060311 17 C 6.150484 5.186700 5.149481 4.761791 11.237146 18 C 6.428487 5.862158 5.524174 5.009286 11.058973 19 C 5.680459 5.366194 4.757049 4.977180 11.295711 20 C 4.769371 4.270377 3.539580 4.481105 11.391500 21 C 5.780539 4.333620 3.761857 2.408443 9.953793 22 C 7.085790 5.394745 5.047689 1.301467 8.877383 23 C 9.194194 7.255917 7.183799 2.306864 7.768657 24 C 9.301896 7.567631 7.257867 1.376944 6.866000 25 C 10.628925 8.981066 8.587016 2.459193 5.390256 26 C 11.807168 10.040020 9.744831 3.736942 4.831834 27 C 13.040874 11.342274 10.981979 4.876443 3.509250 28 C 13.214935 11.691963 11.193975 5.074488 2.595237 29 C 12.181814 10.805306 10.209618 4.228921 3.510462 30 C 10.855482 9.431920 8.869728 2.845391 4.833229 31 C 14.573419 13.098179 12.564634 6.476474 1.159791 32 H 2.150476 2.100291 3.131220 8.565068 16.164008 33 H 2.150119 3.228136 2.129111 7.343433 14.526593 34 H 5.853186 4.201944 4.460175 4.102005 11.176968 35 H 7.467763 6.944370 6.606688 5.430361 10.758741 36 H 6.030860 4.880481 4.037370 2.570302 9.725822 37 H 10.054609 8.034039 8.076841 3.349663 7.731532 38 H 11.850384 9.953025 9.787398 4.090928 5.633239 39 H 13.950847 12.179313 11.880606 5.838993 3.490919 40 H 12.497836 11.280318 10.589007 4.861909 3.493138 41 H 10.078890 8.807524 8.150690 2.478412 5.649738 42 H 3.933202 3.307506 2.068397 4.962400 12.159580 43 H 4.154970 2.793126 2.085035 5.130902 12.479428 11 12 13 14 15 11 C 0.000000 12 C 2.092157 0.000000 13 C 3.480992 2.537418 0.000000 14 C 4.057259 3.614922 1.517758 0.000000 15 C 4.662043 4.124705 2.691158 1.570679 0.000000 16 C 5.049732 5.043663 3.894452 2.590593 1.479809 17 C 5.782905 5.747696 4.992592 3.828016 2.451824 18 C 6.360055 5.892246 5.311074 4.373047 2.813283 19 C 5.837644 4.978890 4.516244 3.893483 2.433463 20 C 4.888992 3.912962 3.184984 2.686306 1.470032 21 C 5.479275 4.794448 2.598789 1.469544 1.584041 22 C 6.612161 6.178163 3.885782 2.621241 2.680525 23 C 8.507220 8.408629 6.088444 4.794680 4.887633 24 C 8.798057 8.382202 6.045988 4.836343 4.719514 25 C 10.197217 9.653539 7.328649 6.190764 5.947830 26 C 11.284959 10.870368 8.493534 7.334539 7.187508 27 C 12.576116 12.063395 9.702494 8.585475 8.354962 28 C 12.883695 12.173576 9.895973 8.853019 8.476629 29 C 11.951616 11.107653 8.922989 7.939295 7.462602 30 C 10.587681 9.804378 7.595641 6.570102 6.132407 31 C 14.279850 13.510317 11.257067 10.248053 9.831839 32 H 1.080203 3.136216 4.463175 4.873814 5.430842 33 H 3.150208 1.079563 2.876743 4.063650 4.431586 34 H 5.116974 5.456705 4.160558 2.759514 2.219743 35 H 7.420951 6.943024 6.348357 5.372667 3.805407 36 H 5.952784 4.892971 2.757000 2.178427 2.211832 37 H 9.280728 9.332504 7.031586 5.735938 5.864778 38 H 11.217753 10.982134 8.579941 7.388733 7.383728 39 H 13.428854 12.998985 10.608297 9.477517 9.304177 40 H 12.375971 11.388694 9.316626 8.419489 7.843542 41 H 9.910719 8.999271 6.899751 5.948132 5.403728 42 H 4.145440 2.666267 1.086398 2.176399 2.905373 43 H 3.904061 3.175183 1.093001 2.120648 3.560885 16 17 18 19 20 16 C 0.000000 17 C 1.346399 0.000000 18 C 2.412866 1.449183 0.000000 19 C 2.772651 2.381073 1.350116 0.000000 20 C 2.440518 2.730527 2.350616 1.335754 0.000000 21 C 2.639622 3.732608 4.054878 3.638278 2.644951 22 C 3.100794 4.135020 4.640612 4.577978 3.861022 23 C 4.748702 5.590531 6.309151 6.614983 6.126473 24 C 4.819389 5.536483 5.946554 6.131903 5.729611 25 C 6.056242 6.587431 6.803102 7.013404 6.773092 26 C 7.171215 7.702817 8.028404 8.334814 8.100380 27 C 8.360143 8.779936 8.969983 9.279125 9.146555 28 C 8.592671 8.894463 8.856569 9.087318 9.061541 29 C 7.696530 7.957797 7.771026 7.899495 7.904187 30 C 6.388144 6.754315 6.668171 6.772975 6.673001 31 C 9.949478 10.175028 10.051510 10.286405 10.334567 32 H 5.578531 6.238064 6.942854 6.575204 5.731869 33 H 5.522843 6.137581 6.035505 4.945741 3.930645 34 H 1.082034 2.111733 3.398041 3.854519 3.429475 35 H 3.307181 2.186106 1.088457 2.159849 3.326936 36 H 3.478969 4.385711 4.370504 3.695247 2.711686 37 H 5.577223 6.363930 7.170095 7.581711 7.136651 38 H 7.269926 7.892087 8.398976 8.757997 8.443322 39 H 9.244538 9.674266 9.935539 10.295067 10.154422 40 H 8.157032 8.315375 7.941933 7.995242 8.094758 41 H 5.797124 6.124370 5.883622 5.863584 5.783260 42 H 4.304750 5.247012 5.269373 4.266085 2.962118 43 H 4.680922 5.880304 6.294737 5.549956 4.219307 21 22 23 24 25 21 C 0.000000 22 C 1.477153 0.000000 23 C 3.889246 2.423874 0.000000 24 C 3.612191 2.217250 1.367359 0.000000 25 C 4.863771 3.588605 2.539929 1.475897 0.000000 26 C 6.093497 4.721500 3.029760 2.508580 1.400429 27 C 7.278758 5.973954 4.411036 3.779783 2.421912 28 C 7.450192 6.309385 5.210517 4.270783 2.795020 29 C 6.490099 5.520763 4.950567 3.765075 2.421810 30 C 5.130570 4.135887 3.768300 2.485931 1.399889 31 C 8.828368 7.727490 6.621906 5.706215 4.230465 32 H 6.304982 7.325810 9.050350 9.461563 10.889509 33 H 5.010985 6.462671 8.797744 8.609914 9.786129 34 H 2.962562 3.079890 4.316033 4.690138 6.019485 35 H 4.885549 5.277282 6.696167 6.245350 6.910359 36 H 1.085143 2.128392 4.478821 3.909788 4.946456 37 H 4.932025 3.482960 1.080076 2.210874 2.943504 38 H 6.288635 4.841015 2.738709 2.738052 2.162303 39 H 8.220191 6.865897 5.072836 4.653786 3.404691 40 H 6.950836 6.156491 5.889947 4.632647 3.404650 41 H 4.480491 3.741656 4.033838 2.677736 2.146991 42 H 2.758367 4.154020 6.488013 6.216880 7.367291 43 H 3.076806 4.111410 6.090095 6.144416 7.430017 26 27 28 29 30 26 C 0.000000 27 C 1.385499 0.000000 28 C 2.408199 1.399635 0.000000 29 C 2.787589 2.425000 1.399015 0.000000 30 C 2.412719 2.787793 2.408279 1.386057 0.000000 31 C 3.720289 2.454083 1.435446 2.454699 3.721193 32 H 11.919410 13.236857 13.612958 12.730820 11.357099 33 H 11.056841 12.181268 12.176325 11.041210 9.793342 34 H 6.990216 8.252144 8.658405 7.906247 6.579168 35 H 8.089156 8.909354 8.703471 7.627722 6.657625 36 H 6.250215 7.318802 7.318968 6.247426 4.960200 37 H 2.923918 4.254137 5.283865 5.303702 4.304034 38 H 1.084356 2.131403 3.384877 3.871783 3.401476 39 H 2.147077 1.083965 2.156788 3.406798 3.871741 40 H 3.871655 3.406926 2.156191 1.084074 2.147689 41 H 3.391951 3.871096 3.392890 2.145206 1.083341 42 H 8.609918 9.730026 9.774242 8.704878 7.438319 43 H 8.498976 9.723583 10.003623 9.119364 7.804336 31 32 33 34 35 31 C 0.000000 32 H 15.022059 0.000000 33 H 13.465086 4.165620 0.000000 34 H 10.046596 5.512340 6.079451 0.000000 35 H 9.808581 7.970406 7.032350 4.190594 0.000000 36 H 8.636680 6.876040 4.876319 3.972008 5.134100 37 H 6.623876 9.745230 9.775797 5.018202 7.497424 38 H 4.583469 11.782920 11.262610 6.929032 8.530623 39 H 2.674933 14.052413 13.153507 9.056129 9.862346 40 H 2.676019 13.196853 11.228005 8.489768 7.721725 41 H 4.597153 10.724814 8.921473 6.142241 5.904361 42 H 11.081874 5.194617 2.573164 4.781401 6.252550 43 H 11.366390 4.810912 3.530136 4.758666 7.315555 36 37 38 39 40 36 H 0.000000 37 H 5.551283 0.000000 38 H 6.588945 2.281078 0.000000 39 H 8.308911 4.708387 2.454778 0.000000 40 H 6.577784 6.321356 4.955820 4.301700 0.000000 41 H 4.180418 4.774906 4.295211 4.955047 2.476678 42 H 2.493512 7.494849 8.824132 10.685849 8.982471 43 H 3.218089 6.969064 8.504714 10.575881 9.575021 41 42 43 41 H 0.000000 42 H 6.643267 0.000000 43 H 7.204074 1.776960 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3249929 0.0642614 0.0618947 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.0091402158 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2862.9750191272 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ 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-94797.chk" B after Tr= 0.000019 -0.000005 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= 36561243. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2016. Iteration 1 A*A^-1 deviation from orthogonality is 2.75D-15 for 3204 3173. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 640. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2216 208. Error on total polarization charges = 0.00838 SCF Done: E(RwB97XD) = -1754.31092692 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 0.000001561 -0.000000222 0.000000100 2 9 -0.000000196 -0.000002412 -0.000000197 3 9 -0.000001176 0.000001110 -0.000000096 4 8 0.000001383 0.000000499 0.000000115 5 1 0.000001635 0.000000670 0.000000225 6 7 0.000000364 0.000001826 0.000000211 7 7 0.000001205 0.000001248 0.000000141 8 7 0.000000698 0.000001711 0.000000223 9 7 0.000000144 0.000000032 0.000000052 10 7 -0.000001604 -0.000001381 -0.000000143 11 6 0.000001135 0.000001337 0.000000129 12 6 -0.000000176 0.000002246 -0.000000025 13 6 0.000000472 0.000001796 0.000000121 14 6 0.000000739 0.000001147 0.000000160 15 6 -0.000000547 -0.000000269 -0.000000207 16 6 0.000000256 -0.000000834 0.000000011 17 6 -0.000000408 -0.000001647 -0.000000080 18 6 -0.000001715 -0.000001412 -0.000000173 19 6 -0.000001798 -0.000000159 -0.000000248 20 6 -0.000001074 -0.000000144 0.000000197 21 6 -0.000000087 0.000000655 -0.000000005 22 6 0.000000560 0.000000130 -0.000000024 23 6 0.000001262 -0.000000790 0.000000080 24 6 0.000000525 -0.000000439 0.000000010 25 6 0.000000014 -0.000000748 -0.000000023 26 6 0.000000535 -0.000001060 0.000000031 27 6 0.000000102 -0.000001333 -0.000000092 28 6 -0.000000796 -0.000000945 -0.000000061 29 6 -0.000001267 -0.000000638 -0.000000211 30 6 -0.000000896 -0.000000361 -0.000000056 31 6 -0.000001278 -0.000001299 -0.000000307 32 1 0.000001640 0.000001059 0.000000242 33 1 -0.000000653 0.000002379 0.000000119 34 1 0.000000898 -0.000000892 0.000000001 35 1 -0.000001903 -0.000001984 -0.000000323 36 1 -0.000000541 0.000001085 -0.000000004 37 1 0.000001939 -0.000001010 0.000000085 38 1 0.000001300 -0.000000991 0.000000042 39 1 0.000000543 -0.000001413 -0.000000069 40 1 -0.000002050 -0.000000648 -0.000000200 41 1 -0.000001301 -0.000000289 -0.000000075 42 1 -0.000000289 0.000002054 0.000000120 43 1 0.000000846 0.000002333 0.000000204 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002412 RMS 0.000000967 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000347 RMS 0.000000071 Search for a local minimum. Step number 111 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 12 13 14 15 16 17 18 19 20 21 111 DE= 1.91D-11 DEPred=-1.66D-11 R=-1.15D+00 Trust test=-1.15D+00 RLast= 1.00D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 0 0 0 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 ITU= -1 -1 0 0 0 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 -1 0 0 ITU= -1 0 -1 -1 0 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 ITU= 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 -1 -1 ITU= 0 -1 -1 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00193 0.00197 0.00374 0.00967 0.01149 Eigenvalues --- 0.01261 0.01560 0.01595 0.01699 0.01817 Eigenvalues --- 0.01867 0.01974 0.01993 0.02061 0.02103 Eigenvalues --- 0.02118 0.02146 0.02158 0.02165 0.02198 Eigenvalues --- 0.02213 0.02226 0.02260 0.02269 0.02397 Eigenvalues --- 0.02467 0.02529 0.02542 0.02593 0.02784 Eigenvalues --- 0.03242 0.03550 0.05029 0.05327 0.05671 Eigenvalues --- 0.05849 0.06293 0.06564 0.07234 0.07370 Eigenvalues --- 0.07958 0.08259 0.09239 0.10391 0.12311 Eigenvalues --- 0.13121 0.15141 0.15847 0.15875 0.15964 Eigenvalues --- 0.15992 0.16002 0.16010 0.16038 0.16130 Eigenvalues --- 0.16737 0.17796 0.19302 0.20619 0.20846 Eigenvalues --- 0.22011 0.22688 0.22815 0.22980 0.23828 Eigenvalues --- 0.24033 0.24308 0.24632 0.24769 0.25013 Eigenvalues --- 0.25129 0.25500 0.25728 0.26027 0.28236 Eigenvalues --- 0.29608 0.30063 0.30586 0.31024 0.32422 Eigenvalues --- 0.33209 0.34112 0.34452 0.34846 0.35004 Eigenvalues --- 0.35144 0.35202 0.35288 0.35390 0.35417 Eigenvalues --- 0.35440 0.35456 0.35621 0.35695 0.35797 Eigenvalues --- 0.36004 0.36251 0.36823 0.40649 0.42101 Eigenvalues --- 0.42412 0.42606 0.44068 0.45835 0.46638 Eigenvalues --- 0.46795 0.47924 0.48292 0.49145 0.50506 Eigenvalues --- 0.51171 0.51518 0.52100 0.52751 0.53411 Eigenvalues --- 0.55127 0.56117 0.56850 0.58220 0.61258 Eigenvalues --- 0.64720 0.68239 1.28521 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 111 110 109 108 107 106 105 104 103 102 RFO step: Lambda=-1.03025597D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.33039 0.66961 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002355 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29304 -0.00000 -0.00000 0.00000 -0.00000 3.29304 R2 3.24018 0.00000 -0.00000 -0.00000 -0.00000 3.24018 R3 2.53678 0.00000 -0.00000 -0.00000 -0.00000 2.53678 R4 2.55221 0.00000 0.00000 0.00000 0.00000 2.55221 R5 1.84800 -0.00000 -0.00000 -0.00000 -0.00000 1.84800 R6 2.60080 0.00000 0.00000 0.00000 0.00000 2.60080 R7 2.55997 0.00000 0.00000 0.00000 0.00000 2.55997 R8 2.49910 -0.00000 -0.00000 -0.00000 -0.00000 2.49910 R9 2.55995 0.00000 0.00000 0.00000 0.00000 2.55995 R10 2.49648 -0.00000 -0.00000 0.00000 -0.00000 2.49648 R11 2.53354 0.00000 0.00000 -0.00000 0.00000 2.53354 R12 2.74557 0.00000 -0.00000 0.00000 -0.00000 2.74557 R13 2.45942 0.00000 0.00000 -0.00000 0.00000 2.45942 R14 2.60205 0.00000 0.00000 -0.00000 0.00000 2.60205 R15 2.19169 0.00000 0.00000 0.00000 0.00000 2.19169 R16 2.04129 -0.00000 -0.00000 -0.00000 -0.00000 2.04129 R17 2.04008 -0.00000 -0.00000 -0.00000 -0.00000 2.04008 R18 2.86815 0.00000 0.00000 0.00000 0.00000 2.86815 R19 2.05300 -0.00000 -0.00000 -0.00000 -0.00000 2.05300 R20 2.06547 -0.00000 -0.00000 -0.00000 -0.00000 2.06547 R21 2.96815 -0.00000 0.00000 0.00000 0.00000 2.96815 R22 2.77704 -0.00000 -0.00000 -0.00000 -0.00000 2.77704 R23 2.79643 -0.00000 -0.00000 -0.00000 -0.00000 2.79643 R24 2.77796 -0.00000 -0.00000 -0.00000 -0.00000 2.77796 R25 2.99340 0.00000 0.00000 0.00000 0.00000 2.99340 R26 2.54433 -0.00000 0.00000 0.00000 0.00000 2.54433 R27 2.04475 -0.00000 -0.00000 -0.00000 -0.00000 2.04475 R28 2.73856 -0.00000 -0.00000 -0.00000 -0.00000 2.73856 R29 2.55135 0.00000 0.00000 0.00000 0.00000 2.55135 R30 2.05689 -0.00000 -0.00000 0.00000 -0.00000 2.05689 R31 2.52421 0.00000 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-3.13228 D90 0.02182 -0.00000 -0.00000 0.00000 -0.00000 0.02182 D91 0.00885 0.00000 -0.00000 0.00000 -0.00000 0.00885 D92 -3.12023 -0.00000 -0.00000 0.00000 -0.00000 -3.12023 D93 3.13425 0.00000 0.00000 -0.00000 0.00000 3.13425 D94 -0.00632 -0.00000 0.00000 -0.00000 0.00000 -0.00632 D95 -0.00689 0.00000 0.00000 -0.00000 0.00000 -0.00689 D96 3.13573 -0.00000 0.00000 -0.00000 0.00000 3.13573 D97 -0.00478 -0.00000 0.00000 -0.00000 -0.00000 -0.00478 D98 -3.14010 -0.00000 -0.00000 -0.00000 -0.00000 -3.14010 D99 3.12450 -0.00000 0.00000 0.00000 0.00000 3.12451 D100 -0.01082 0.00000 0.00000 -0.00000 0.00000 -0.01082 D101 -0.00135 0.00000 0.00000 -0.00000 0.00000 -0.00135 D102 -3.13954 0.00000 0.00000 -0.00000 0.00000 -3.13954 D103 3.13399 0.00000 0.00000 -0.00000 0.00000 3.13399 D104 -0.00420 0.00000 0.00000 -0.00000 0.00000 -0.00420 D105 0.00328 0.00000 -0.00000 0.00000 -0.00000 0.00328 D106 -3.14003 0.00000 -0.00000 0.00000 -0.00000 -3.14003 D107 3.14146 0.00000 -0.00000 0.00000 0.00000 3.14146 D108 -0.00185 0.00000 -0.00000 0.00000 0.00000 -0.00185 D109 0.00090 -0.00000 -0.00000 0.00000 -0.00000 0.00090 D110 3.14146 0.00000 -0.00000 -0.00000 -0.00000 3.14146 D111 -3.13897 -0.00000 -0.00000 0.00000 -0.00000 -3.13897 D112 0.00159 0.00000 -0.00000 0.00000 -0.00000 0.00159 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 0.000024 0.000004 NO Predicted change in Energy=-3.240469D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.698660 5.255602 7.297039 2 9 0 -1.098352 8.020903 3.889287 3 9 0 3.916403 9.708271 4.006331 4 8 0 3.114782 5.639112 4.848435 5 1 0 3.293415 5.419489 3.912391 6 7 0 5.245564 7.458522 0.932341 7 7 0 4.379156 6.034001 2.446601 8 7 0 4.970317 7.082077 3.068846 9 7 0 2.057554 7.509878 8.469819 10 7 0 -0.507745 9.397705 15.390458 11 6 0 4.568120 6.309401 1.168438 12 6 0 5.475831 7.918181 2.150786 13 6 0 4.955346 7.170351 4.518979 14 6 0 3.553391 6.928325 5.047690 15 6 0 2.441488 8.032683 4.942340 16 6 0 1.081358 7.560705 4.600117 17 6 0 0.136003 8.437704 4.212861 18 6 0 0.376391 9.857421 4.376418 19 6 0 1.664973 10.258645 4.339124 20 6 0 2.680470 9.398550 4.454192 21 6 0 3.101094 7.551021 6.299583 22 6 0 2.320477 6.882252 7.360416 23 6 0 1.044238 5.475803 8.866497 24 6 0 1.333883 6.725479 9.339874 25 6 0 0.939465 7.282816 10.648340 26 6 0 0.403408 6.470791 11.655543 27 6 0 0.027346 7.009765 12.875253 28 6 0 0.189728 8.380492 13.107026 29 6 0 0.730833 9.201253 12.111636 30 6 0 1.101352 8.651355 10.894475 31 6 0 -0.196003 8.943291 14.369949 32 1 0 4.204401 5.657427 0.387749 33 1 0 5.989667 8.831463 2.410297 34 1 0 0.851253 6.506425 4.679762 35 1 0 -0.454215 10.488482 4.687216 36 1 0 3.741239 8.326371 6.707727 37 1 0 0.481660 4.685460 9.341292 38 1 0 0.286195 5.404475 11.497240 39 1 0 -0.385502 6.374020 13.650085 40 1 0 0.857195 10.262466 12.293502 41 1 0 1.520934 9.280580 10.118811 42 1 0 5.341391 8.145033 4.803982 43 1 0 5.601835 6.391950 4.932252 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.204127 0.000000 3 F 5.964345 5.292322 0.000000 4 O 2.854495 4.933902 4.231997 0.000000 5 H 3.745122 5.104459 4.334812 0.977917 0.000000 6 N 7.612014 7.021757 4.034532 4.815213 4.104782 7 N 5.596223 6.002684 4.018353 2.742879 1.924837 8 N 5.649545 6.195423 2.981025 2.948236 2.507542 9 N 2.566316 5.585889 5.311402 4.210929 5.164033 10 N 9.355677 11.598333 12.217525 11.763673 12.728749 11 C 6.848652 6.514688 4.475566 4.012961 3.153743 12 C 6.916666 6.800943 3.013185 4.248061 3.756282 13 C 4.689337 6.145503 2.789848 2.416798 2.489073 14 C 3.361190 4.916740 2.990703 1.376282 1.906064 15 C 3.715990 3.693172 2.420555 2.488238 2.935193 16 C 3.601104 2.338417 3.605843 2.808735 3.154516 17 C 4.698917 1.342406 3.993547 4.136326 4.378259 18 C 5.608490 2.405194 3.562429 5.051309 5.331003 19 C 5.812128 3.584104 2.341495 4.868411 5.123607 20 C 5.119545 4.061591 1.350569 3.804922 4.062287 21 C 2.868918 4.864736 3.252301 2.400295 3.206104 22 C 1.742603 5.003364 4.667253 2.913137 3.869776 23 C 1.714631 5.986722 7.055802 4.523124 5.441061 24 C 2.542986 6.107601 6.634240 4.952254 5.916329 25 C 3.989636 7.098047 7.672111 6.408796 7.374692 26 C 4.706477 8.060574 9.018474 7.374277 8.331494 27 C 6.081682 9.112474 10.053084 8.708660 9.671044 28 C 6.767405 9.314245 9.923395 9.180165 10.146020 29 C 6.299619 8.505655 8.723583 8.433632 9.385957 30 C 4.982918 7.369452 7.515858 7.048554 7.999975 31 C 8.198467 10.559796 11.175941 10.608399 11.573838 32 H 7.360604 6.779821 5.439340 4.591876 3.648234 33 H 7.421574 7.285907 2.759446 4.939695 4.600829 34 H 3.022052 2.592191 4.483355 2.429865 2.781086 35 H 6.231298 2.672180 4.491618 6.023298 6.351360 36 H 3.734841 5.608792 3.039387 3.327278 4.057637 37 H 2.446451 6.583766 8.092460 5.294199 6.157737 38 H 4.433837 8.163553 9.370955 7.229285 8.159260 39 H 6.779070 9.924391 11.073645 9.500585 10.453145 40 H 7.123300 8.915132 8.851164 9.049924 9.981614 41 H 4.918784 6.874184 6.579027 6.601326 7.521260 42 H 5.275758 6.505564 2.260654 3.352522 3.523880 43 H 4.703007 6.973792 3.833537 2.599851 2.704552 6 7 8 9 10 6 N 0.000000 7 N 2.252311 0.000000 8 N 2.186807 1.354668 0.000000 9 N 8.184108 6.621723 6.151237 0.000000 10 N 15.681140 14.238671 13.681865 7.618392 0.000000 11 C 1.354677 1.321081 2.090537 7.813723 15.413238 12 C 1.322467 2.200077 1.340690 7.195937 14.604147 13 C 3.609881 2.432702 1.452894 4.911377 12.369137 14 C 4.481144 2.871823 2.438676 3.779775 11.382598 15 C 4.926723 3.738717 3.287645 3.586620 10.941866 16 C 5.550102 4.224208 4.206885 3.991258 11.060348 17 C 6.150465 5.186696 5.149475 4.761818 11.237201 18 C 6.428470 5.862156 5.524169 5.009312 11.059029 19 C 5.680448 5.366196 4.757047 4.977196 11.295747 20 C 4.769365 4.270380 3.539580 4.481113 11.391516 21 C 5.780535 4.333620 3.761856 2.408442 9.953792 22 C 7.085786 5.394745 5.047688 1.301468 8.877383 23 C 9.194191 7.255917 7.183799 2.306865 7.768657 24 C 9.301893 7.567632 7.257865 1.376944 6.866000 25 C 10.628922 8.981066 8.587013 2.459193 5.390256 26 C 11.807165 10.040019 9.744829 3.736942 4.831834 27 C 13.040871 11.342273 10.981977 4.876444 3.509250 28 C 13.214933 11.691963 11.193970 5.074488 2.595237 29 C 12.181812 10.805307 10.209612 4.228920 3.510462 30 C 10.855480 9.431920 8.869723 2.845390 4.833229 31 C 14.573417 13.098178 12.564629 6.476474 1.159791 32 H 2.150476 2.100290 3.131220 8.565068 16.164013 33 H 2.150119 3.228136 2.129111 7.343427 14.526582 34 H 5.853171 4.201939 4.460169 4.102026 11.177003 35 H 7.467745 6.944367 6.606683 5.430392 10.758813 36 H 6.030857 4.880482 4.037370 2.570297 9.725813 37 H 10.054606 8.034040 8.076843 3.349663 7.731532 38 H 11.850381 9.953025 9.787398 4.090930 5.633239 39 H 13.950844 12.179312 11.880604 5.838993 3.490920 40 H 12.497834 11.280319 10.589000 4.861908 3.493138 41 H 10.078888 8.807526 8.150684 2.478411 5.649737 42 H 3.933202 3.307506 2.068397 4.962396 12.159567 43 H 4.154972 2.793123 2.085035 5.130894 12.479408 11 12 13 14 15 11 C 0.000000 12 C 2.092157 0.000000 13 C 3.480992 2.537418 0.000000 14 C 4.057258 3.614919 1.517758 0.000000 15 C 4.662039 4.124697 2.691159 1.570680 0.000000 16 C 5.049722 5.043650 3.894450 2.590593 1.479808 17 C 5.782893 5.747680 4.992590 3.828016 2.451824 18 C 6.360045 5.892231 5.311074 4.373047 2.813283 19 C 5.837640 4.978879 4.516244 3.893484 2.433464 20 C 4.888992 3.912954 3.184985 2.686306 1.470031 21 C 5.479273 4.794444 2.598790 1.469544 1.584041 22 C 6.612160 6.178159 3.885782 2.621241 2.680527 23 C 8.507218 8.408627 6.088446 4.794681 4.887633 24 C 8.798056 8.382199 6.045985 4.836342 4.719521 25 C 10.197216 9.653534 7.328644 6.190764 5.947841 26 C 11.284957 10.870365 8.493532 7.334539 7.187515 27 C 12.576115 12.063391 9.702489 8.585475 8.354972 28 C 12.883696 12.173570 9.895964 8.853017 8.476644 29 C 11.951618 11.107646 8.922977 7.939293 7.462620 30 C 10.587683 9.804372 7.595630 6.570101 6.132424 31 C 14.279851 13.510310 11.257056 10.248051 9.831855 32 H 1.080203 3.136216 4.463174 4.873813 5.430839 33 H 3.150208 1.079563 2.876743 4.063646 4.431577 34 H 5.116963 5.456693 4.160556 2.759514 2.219743 35 H 7.420940 6.943008 6.348358 5.372668 3.805407 36 H 5.952783 4.892969 2.757002 2.178427 2.211831 37 H 9.280726 9.332502 7.031590 5.735939 5.864776 38 H 11.217750 10.982132 8.579943 7.388733 7.383730 39 H 13.428852 12.998982 10.608294 9.477517 9.304184 40 H 12.375974 11.388685 9.316610 8.419487 7.843564 41 H 9.910722 8.999264 6.899737 5.948130 5.403750 42 H 4.145440 2.666268 1.086398 2.176399 2.905375 43 H 3.904060 3.175187 1.093001 2.120648 3.560886 16 17 18 19 20 16 C 0.000000 17 C 1.346399 0.000000 18 C 2.412866 1.449183 0.000000 19 C 2.772652 2.381074 1.350117 0.000000 20 C 2.440518 2.730527 2.350616 1.335754 0.000000 21 C 2.639623 3.732610 4.054880 3.638278 2.644949 22 C 3.100801 4.135028 4.640619 4.577982 3.861021 23 C 4.748705 5.590535 6.309153 6.614983 6.126470 24 C 4.819406 5.536505 5.946575 6.131915 5.729616 25 C 6.056266 6.587466 6.803136 7.013425 6.773101 26 C 7.171232 7.702841 8.028428 8.334829 8.100386 27 C 8.360165 8.779969 8.970016 9.279146 9.146564 28 C 8.592704 8.894511 8.856618 9.087349 9.061555 29 C 7.696570 7.957856 7.771087 7.899534 7.904205 30 C 6.388181 6.754369 6.668226 6.773011 6.673017 31 C 9.949513 10.175081 10.051563 10.286439 10.334582 32 H 5.578522 6.238052 6.942845 6.575201 5.731869 33 H 5.522829 6.137562 6.035487 4.945726 3.930634 34 H 1.082034 2.111733 3.398041 3.854520 3.429475 35 H 3.307181 2.186105 1.088457 2.159849 3.326936 36 H 3.478970 4.385713 4.370506 3.695246 2.711682 37 H 5.577222 6.363931 7.170093 7.581708 7.136647 38 H 7.269932 7.892097 8.398986 8.758002 8.443323 39 H 9.244556 9.674293 9.935565 10.295083 10.154428 40 H 8.157079 8.315445 7.942006 7.995289 8.094780 41 H 5.797170 6.124435 5.883689 5.863628 5.783282 42 H 4.304751 5.247013 5.269375 4.266087 2.962120 43 H 4.680921 5.880302 6.294737 5.549957 4.219308 21 22 23 24 25 21 C 0.000000 22 C 1.477153 0.000000 23 C 3.889247 2.423875 0.000000 24 C 3.612191 2.217250 1.367359 0.000000 25 C 4.863770 3.588605 2.539929 1.475897 0.000000 26 C 6.093498 4.721501 3.029759 2.508580 1.400429 27 C 7.278758 5.973955 4.411035 3.779783 2.421912 28 C 7.450192 6.309385 5.210517 4.270783 2.795020 29 C 6.490097 5.520763 4.950568 3.765075 2.421810 30 C 5.130569 4.135887 3.768301 2.485931 1.399889 31 C 8.828367 7.727490 6.621907 5.706215 4.230465 32 H 6.304980 7.325808 9.050348 9.461562 10.889510 33 H 5.010981 6.462667 8.797741 8.609909 9.786123 34 H 2.962564 3.079898 4.316038 4.690157 6.019510 35 H 4.885553 5.277291 6.696171 6.245376 6.910401 36 H 1.085143 2.128391 4.478822 3.909784 4.946450 37 H 4.932025 3.482960 1.080076 2.210874 2.943504 38 H 6.288637 4.841016 2.738708 2.738052 2.162304 39 H 8.220192 6.865898 5.072835 4.653786 3.404691 40 H 6.950833 6.156490 5.889948 4.632647 3.404650 41 H 4.480489 3.741655 4.033839 2.677736 2.146991 42 H 2.758369 4.154021 6.488015 6.216878 7.367285 43 H 3.076808 4.111410 6.090099 6.144411 7.430007 26 27 28 29 30 26 C 0.000000 27 C 1.385499 0.000000 28 C 2.408199 1.399635 0.000000 29 C 2.787589 2.425000 1.399015 0.000000 30 C 2.412719 2.787793 2.408279 1.386057 0.000000 31 C 3.720289 2.454083 1.435446 2.454698 3.721193 32 H 11.919409 13.236857 13.612961 12.730825 11.357104 33 H 11.056837 12.181263 12.176316 11.041199 9.793331 34 H 6.990234 8.252167 8.658437 7.906286 6.579205 35 H 8.089187 8.909396 8.703533 7.627799 6.657694 36 H 6.250214 7.318800 7.318960 6.247415 4.960189 37 H 2.923916 4.254137 5.283866 5.303704 4.304035 38 H 1.084356 2.131403 3.384877 3.871783 3.401476 39 H 2.147077 1.083965 2.156788 3.406798 3.871741 40 H 3.871655 3.406926 2.156191 1.084074 2.147689 41 H 3.391951 3.871096 3.392890 2.145206 1.083341 42 H 8.609916 9.730022 9.774232 8.704864 7.438306 43 H 8.498971 9.723574 10.003606 9.119342 7.804317 31 32 33 34 35 31 C 0.000000 32 H 15.022063 0.000000 33 H 13.465077 4.165620 0.000000 34 H 10.046631 5.512329 6.079438 0.000000 35 H 9.808650 7.970396 7.032332 4.190594 0.000000 36 H 8.636672 6.876039 4.876316 3.972010 5.134104 37 H 6.623876 9.745227 9.775795 5.018205 7.497423 38 H 4.583469 11.782916 11.262609 6.929040 8.530636 39 H 2.674934 14.052411 13.153503 9.056147 9.862380 40 H 2.676019 13.196861 11.227991 8.489813 7.721818 41 H 4.597153 10.724822 8.921461 6.142285 5.904445 42 H 11.081862 5.194617 2.573165 4.781401 6.252554 43 H 11.366371 4.810910 3.530141 4.758664 7.315556 36 37 38 39 40 36 H 0.000000 37 H 5.551284 0.000000 38 H 6.588948 2.281074 0.000000 39 H 8.308910 4.708386 2.454778 0.000000 40 H 6.577769 6.321358 4.955820 4.301701 0.000000 41 H 4.180401 4.774909 4.295211 4.955047 2.476678 42 H 2.493515 7.494852 8.824135 10.685847 8.982452 43 H 3.218093 6.969070 8.504716 10.575875 9.574994 41 42 43 41 H 0.000000 42 H 6.643249 0.000000 43 H 7.204049 1.776959 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3249922 0.0642613 0.0618947 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.0086873840 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2862.9745663054 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ 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-94797.chk" B after Tr= -0.000008 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= 36561243. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2286. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 2532 829. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2286. Iteration 1 A^-1*A deviation from orthogonality is 1.93D-15 for 3238 3114. Error on total polarization charges = 0.00838 SCF Done: E(RwB97XD) = -1754.31092692 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 0.000001678 -0.000000318 0.000000150 2 9 -0.000000145 -0.000002412 -0.000000121 3 9 -0.000001380 0.000001040 -0.000000075 4 8 0.000001431 0.000000500 0.000000141 5 1 0.000001608 0.000000664 0.000000177 6 7 0.000000362 0.000001839 0.000000139 7 7 0.000001190 0.000001368 0.000000165 8 7 0.000000616 0.000001716 0.000000140 9 7 -0.000000080 0.000000049 -0.000000011 10 7 -0.000001628 -0.000001435 -0.000000337 11 6 0.000001089 0.000001359 0.000000174 12 6 -0.000000025 0.000002035 0.000000130 13 6 0.000000402 0.000001814 0.000000121 14 6 0.000000617 0.000000961 0.000000096 15 6 -0.000000238 0.000000009 -0.000000053 16 6 0.000000128 -0.000000867 -0.000000070 17 6 -0.000000556 -0.000001634 -0.000000146 18 6 -0.000001499 -0.000001332 -0.000000172 19 6 -0.000001701 -0.000000473 -0.000000159 20 6 -0.000001126 0.000000231 -0.000000073 21 6 -0.000000001 0.000000635 0.000000052 22 6 0.000000507 0.000000111 0.000000011 23 6 0.000001401 -0.000000681 0.000000080 24 6 0.000000488 -0.000000453 0.000000039 25 6 0.000000056 -0.000000661 -0.000000020 26 6 0.000000650 -0.000000975 -0.000000052 27 6 0.000000158 -0.000001408 -0.000000102 28 6 -0.000000785 -0.000001116 -0.000000286 29 6 -0.000001307 -0.000000572 -0.000000352 30 6 -0.000000934 -0.000000560 -0.000000139 31 6 -0.000001379 -0.000001055 0.000000279 32 1 0.000001602 0.000001082 0.000000190 33 1 -0.000000631 0.000002394 0.000000100 34 1 0.000000857 -0.000001034 0.000000005 35 1 -0.000001939 -0.000001953 -0.000000244 36 1 -0.000000504 0.000001092 0.000000023 37 1 0.000001946 -0.000001037 0.000000088 38 1 0.000001380 -0.000001048 0.000000073 39 1 0.000000581 -0.000001420 0.000000007 40 1 -0.000002149 -0.000000579 -0.000000191 41 1 -0.000001351 -0.000000268 -0.000000108 42 1 -0.000000297 0.000002096 0.000000118 43 1 0.000000909 0.000002298 0.000000213 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002412 RMS 0.000000968 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000381 RMS 0.000000089 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 21 112 DE= 1.41D-11 DEPred=-3.24D-11 R=-4.35D-01 Trust test=-4.35D-01 RLast= 6.43D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 0 -1 0 0 0 0 -1 -1 0 -1 -1 0 -1 0 -1 ITU= -1 -1 -1 0 0 0 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 -1 0 ITU= 0 -1 0 -1 -1 0 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 ITU= -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 -1 ITU= -1 0 -1 -1 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00185 0.00286 0.00444 0.00977 0.01162 Eigenvalues --- 0.01271 0.01563 0.01587 0.01691 0.01818 Eigenvalues --- 0.01867 0.01961 0.01982 0.02066 0.02102 Eigenvalues --- 0.02110 0.02142 0.02157 0.02165 0.02198 Eigenvalues --- 0.02213 0.02227 0.02253 0.02277 0.02389 Eigenvalues --- 0.02464 0.02530 0.02561 0.02593 0.02853 Eigenvalues --- 0.03213 0.03555 0.05042 0.05421 0.05570 Eigenvalues --- 0.05778 0.06236 0.06499 0.06931 0.07339 Eigenvalues --- 0.07920 0.08261 0.09242 0.10384 0.12302 Eigenvalues --- 0.13195 0.15045 0.15856 0.15900 0.15961 Eigenvalues --- 0.15994 0.16002 0.16010 0.16030 0.16129 Eigenvalues --- 0.16697 0.17737 0.19303 0.20727 0.20829 Eigenvalues --- 0.22020 0.22589 0.22817 0.22962 0.23842 Eigenvalues --- 0.24025 0.24301 0.24616 0.24741 0.25019 Eigenvalues --- 0.25125 0.25498 0.25917 0.26051 0.28215 Eigenvalues --- 0.29589 0.29948 0.30438 0.30960 0.32454 Eigenvalues --- 0.33271 0.34132 0.34403 0.34829 0.35005 Eigenvalues --- 0.35142 0.35206 0.35289 0.35394 0.35417 Eigenvalues --- 0.35446 0.35462 0.35617 0.35709 0.35791 Eigenvalues --- 0.36005 0.36242 0.36911 0.40497 0.42047 Eigenvalues --- 0.42430 0.42603 0.44014 0.45845 0.46632 Eigenvalues --- 0.46817 0.47887 0.48222 0.49062 0.50477 Eigenvalues --- 0.51224 0.51354 0.51992 0.52731 0.53525 Eigenvalues --- 0.55086 0.56169 0.56879 0.58167 0.61245 Eigenvalues --- 0.64726 0.68215 1.28525 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 112 111 110 109 108 107 106 105 104 103 RFO step: Lambda=-1.85226566D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.43269 0.56731 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001394 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29304 -0.00000 0.00000 -0.00000 -0.00000 3.29304 R2 3.24018 -0.00000 0.00000 -0.00000 -0.00000 3.24018 R3 2.53678 -0.00000 0.00000 0.00000 0.00000 2.53678 R4 2.55221 -0.00000 -0.00000 0.00000 0.00000 2.55221 R5 1.84800 -0.00000 0.00000 -0.00000 0.00000 1.84800 R6 2.60080 0.00000 -0.00000 0.00000 0.00000 2.60080 R7 2.55997 0.00000 -0.00000 0.00000 0.00000 2.55997 R8 2.49910 0.00000 0.00000 -0.00000 0.00000 2.49910 R9 2.55995 0.00000 -0.00000 -0.00000 -0.00000 2.55995 R10 2.49648 -0.00000 0.00000 -0.00000 -0.00000 2.49648 R11 2.53354 -0.00000 -0.00000 0.00000 -0.00000 2.53354 R12 2.74557 0.00000 0.00000 0.00000 0.00000 2.74557 R13 2.45942 0.00000 -0.00000 0.00000 -0.00000 2.45942 R14 2.60205 0.00000 -0.00000 0.00000 0.00000 2.60205 R15 2.19169 -0.00000 -0.00000 -0.00000 -0.00000 2.19169 R16 2.04129 0.00000 0.00000 -0.00000 -0.00000 2.04129 R17 2.04008 -0.00000 0.00000 -0.00000 0.00000 2.04008 R18 2.86815 0.00000 -0.00000 0.00000 -0.00000 2.86815 R19 2.05300 -0.00000 0.00000 -0.00000 0.00000 2.05300 R20 2.06547 -0.00000 0.00000 -0.00000 0.00000 2.06547 R21 2.96815 0.00000 -0.00000 -0.00000 -0.00000 2.96815 R22 2.77704 0.00000 0.00000 -0.00000 -0.00000 2.77704 R23 2.79643 -0.00000 0.00000 -0.00000 -0.00000 2.79643 R24 2.77796 -0.00000 0.00000 -0.00000 -0.00000 2.77796 R25 2.99340 -0.00000 -0.00000 0.00000 0.00000 2.99340 R26 2.54433 0.00000 -0.00000 0.00000 -0.00000 2.54433 R27 2.04475 -0.00000 0.00000 -0.00000 -0.00000 2.04475 R28 2.73856 0.00000 0.00000 -0.00000 0.00000 2.73856 R29 2.55135 0.00000 -0.00000 0.00000 0.00000 2.55135 R30 2.05689 0.00000 0.00000 -0.00000 -0.00000 2.05689 R31 2.52421 -0.00000 -0.00000 0.00000 0.00000 2.52421 R32 2.79142 0.00000 0.00000 -0.00000 0.00000 2.79142 R33 2.05062 0.00000 0.00000 -0.00000 0.00000 2.05062 R34 2.58393 -0.00000 -0.00000 0.00000 0.00000 2.58393 R35 2.04105 -0.00000 0.00000 -0.00000 0.00000 2.04105 R36 2.78904 -0.00000 -0.00000 0.00000 -0.00000 2.78904 R37 2.64643 -0.00000 -0.00000 -0.00000 -0.00000 2.64643 R38 2.64541 0.00000 -0.00000 0.00000 -0.00000 2.64541 R39 2.61821 -0.00000 0.00000 -0.00000 0.00000 2.61821 R40 2.04914 -0.00000 0.00000 -0.00000 -0.00000 2.04914 R41 2.64493 0.00000 -0.00000 0.00000 0.00000 2.64493 R42 2.04840 0.00000 0.00000 0.00000 0.00000 2.04840 R43 2.64376 0.00000 -0.00000 0.00000 0.00000 2.64376 R44 2.71260 0.00000 0.00000 0.00000 0.00000 2.71260 R45 2.61927 0.00000 0.00000 -0.00000 0.00000 2.61927 R46 2.04860 0.00000 0.00000 0.00000 0.00000 2.04860 R47 2.04722 -0.00000 0.00000 -0.00000 0.00000 2.04722 A1 1.55382 0.00000 -0.00000 0.00000 -0.00000 1.55382 A2 1.86579 -0.00000 -0.00000 -0.00000 -0.00000 1.86579 A3 1.79398 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0.00090 D110 3.14146 -0.00000 0.00000 -0.00000 -0.00000 3.14146 D111 -3.13897 0.00000 0.00000 0.00000 0.00000 -3.13897 D112 0.00159 -0.00000 0.00000 -0.00000 0.00000 0.00159 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000057 0.000006 NO RMS Displacement 0.000014 0.000004 NO Predicted change in Energy=-2.534396D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.698679 5.255594 7.297045 2 9 0 -1.098352 8.020913 3.889314 3 9 0 3.916408 9.708267 4.006328 4 8 0 3.114782 5.639109 4.848432 5 1 0 3.293407 5.419490 3.912386 6 7 0 5.245558 7.458524 0.932335 7 7 0 4.379139 6.034007 2.446592 8 7 0 4.970313 7.082075 3.068840 9 7 0 2.057560 7.509875 8.469819 10 7 0 -0.507773 9.397714 15.390443 11 6 0 4.568103 6.309410 1.168429 12 6 0 5.475834 7.918177 2.150781 13 6 0 4.955348 7.170345 4.518973 14 6 0 3.553394 6.928321 5.047688 15 6 0 2.441493 8.032682 4.942345 16 6 0 1.081361 7.560708 4.600129 17 6 0 0.136006 8.437710 4.212881 18 6 0 0.376398 9.857426 4.376437 19 6 0 1.664981 10.258646 4.339136 20 6 0 2.680477 9.398548 4.454197 21 6 0 3.101104 7.551016 6.299585 22 6 0 2.320488 6.882247 7.360419 23 6 0 1.044254 5.475796 8.866502 24 6 0 1.333892 6.725476 9.339876 25 6 0 0.939467 7.282815 10.648338 26 6 0 0.403416 6.470789 11.655545 27 6 0 0.027347 7.009766 12.875251 28 6 0 0.189715 8.380496 13.107017 29 6 0 0.730814 9.201257 12.111624 30 6 0 1.101341 8.651357 10.894467 31 6 0 -0.196024 8.943298 14.369937 32 1 0 4.204375 5.657442 0.387739 33 1 0 5.989680 8.831453 2.410293 34 1 0 0.851253 6.506429 4.679774 35 1 0 -0.454204 10.488489 4.687240 36 1 0 3.741252 8.326364 6.707728 37 1 0 0.481678 4.685453 9.341298 38 1 0 0.286214 5.404472 11.497246 39 1 0 -0.385496 6.374021 13.650085 40 1 0 0.857165 10.262472 12.293485 41 1 0 1.520918 9.280582 10.118800 42 1 0 5.341396 8.145025 4.803977 43 1 0 5.601837 6.391941 4.932241 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.204134 0.000000 3 F 5.964347 5.292322 0.000000 4 O 2.854494 4.933903 4.231996 0.000000 5 H 3.745121 5.104457 4.334808 0.977917 0.000000 6 N 7.612016 7.021766 4.034528 4.815215 4.104785 7 N 5.596221 6.002679 4.018343 2.742878 1.924837 8 N 5.649544 6.195425 2.981020 2.948237 2.507544 9 N 2.566316 5.585873 5.311402 4.210929 5.164032 10 N 9.355677 11.598291 12.217524 11.763673 12.728748 11 C 6.848653 6.514688 4.475556 4.012962 3.153745 12 C 6.916667 6.800954 3.013185 4.248063 3.756285 13 C 4.689334 6.145504 2.789847 2.416798 2.489074 14 C 3.361189 4.916740 2.990703 1.376282 1.906063 15 C 3.715993 3.693172 2.420554 2.488238 2.935191 16 C 3.601110 2.338417 3.605843 2.808736 3.154513 17 C 4.698924 1.342407 3.993547 4.136327 4.378257 18 C 5.608497 2.405194 3.562429 5.051309 5.331000 19 C 5.812134 3.584104 2.341495 4.868411 5.123604 20 C 5.119549 4.061591 1.350569 3.804921 4.062284 21 C 2.868917 4.864735 3.252303 2.400295 3.206103 22 C 1.742603 5.003359 4.667255 2.913137 3.869775 23 C 1.714631 5.986718 7.055804 4.523123 5.441059 24 C 2.542986 6.107585 6.634241 4.952254 5.916328 25 C 3.989636 7.098022 7.672111 6.408796 7.374691 26 C 4.706477 8.060554 9.018474 7.374278 8.331493 27 C 6.081682 9.112447 10.053084 8.708661 9.671043 28 C 6.767405 9.314209 9.923394 9.180166 10.146019 29 C 6.299619 8.505613 8.723582 8.433632 9.385955 30 C 4.982917 7.369415 7.515857 7.048554 7.999973 31 C 8.198467 10.559756 11.175941 10.608399 11.573837 32 H 7.360604 6.779818 5.439328 4.591877 3.648235 33 H 7.421576 7.285923 2.759454 4.939699 4.600833 34 H 3.022057 2.592191 4.483355 2.429866 2.781085 35 H 6.231306 2.672180 4.491618 6.023298 6.351357 36 H 3.734840 5.608790 3.039390 3.327279 4.057637 37 H 2.446451 6.583763 8.092461 5.294198 6.157736 38 H 4.433837 8.163542 9.370955 7.229286 8.159261 39 H 6.779070 9.924368 11.073645 9.500586 10.453145 40 H 7.123299 8.915084 8.851162 9.049924 9.981612 41 H 4.918783 6.874143 6.579027 6.601325 7.521258 42 H 5.275755 6.505565 2.260655 3.352522 3.523881 43 H 4.703001 6.973792 3.833537 2.599850 2.704554 6 7 8 9 10 6 N 0.000000 7 N 2.252311 0.000000 8 N 2.186807 1.354668 0.000000 9 N 8.184109 6.621720 6.151238 0.000000 10 N 15.681141 14.238670 13.681869 7.618393 0.000000 11 C 1.354677 1.321081 2.090537 7.813721 15.413235 12 C 1.322467 2.200077 1.340690 7.195940 14.604151 13 C 3.609881 2.432702 1.452894 4.911379 12.369145 14 C 4.481146 2.871821 2.438676 3.779776 11.382599 15 C 4.926725 3.738710 3.287644 3.586615 10.941857 16 C 5.550108 4.224202 4.206886 3.991247 11.060326 17 C 6.150472 5.186689 5.149476 4.761804 11.237169 18 C 6.428475 5.862147 5.524168 5.009299 11.058997 19 C 5.680450 5.366186 4.757045 4.977188 11.295727 20 C 4.769366 4.270371 3.539578 4.481108 11.391506 21 C 5.780537 4.333617 3.761856 2.408443 9.953793 22 C 7.085788 5.394742 5.047688 1.301468 8.877383 23 C 9.194193 7.255915 7.183799 2.306865 7.768657 24 C 9.301894 7.567630 7.257866 1.376944 6.866000 25 C 10.628923 8.981064 8.587014 2.459193 5.390256 26 C 11.807167 10.040018 9.744830 3.736942 4.831834 27 C 13.040873 11.342272 10.981978 4.876444 3.509251 28 C 13.214934 11.691961 11.193973 5.074488 2.595237 29 C 12.181812 10.805304 10.209615 4.228921 3.510463 30 C 10.855480 9.431917 8.869725 2.845391 4.833229 31 C 14.573418 13.098177 12.564632 6.476475 1.159791 32 H 2.150476 2.100290 3.131220 8.565065 16.164006 33 H 2.150119 3.228136 2.129111 7.343432 14.526591 34 H 5.853179 4.201936 4.460172 4.102015 11.176982 35 H 7.467750 6.944358 6.606683 5.430378 10.758774 36 H 6.030858 4.880479 4.037370 2.570300 9.725819 37 H 10.054608 8.034038 8.076842 3.349663 7.731532 38 H 11.850383 9.953024 9.787399 4.090929 5.633239 39 H 13.950846 12.179311 11.880606 5.838993 3.490920 40 H 12.497834 11.280315 10.589004 4.861909 3.493138 41 H 10.078887 8.807522 8.150687 2.478412 5.649738 42 H 3.933202 3.307506 2.068397 4.962398 12.159576 43 H 4.154971 2.793126 2.085035 5.130900 12.479423 11 12 13 14 15 11 C 0.000000 12 C 2.092157 0.000000 13 C 3.480992 2.537418 0.000000 14 C 4.057257 3.614922 1.517758 0.000000 15 C 4.662035 4.124702 2.691159 1.570679 0.000000 16 C 5.049721 5.043658 3.894451 2.590593 1.479808 17 C 5.782891 5.747689 4.992591 3.828016 2.451824 18 C 6.360041 5.892239 5.311074 4.373047 2.813283 19 C 5.837633 4.978885 4.516244 3.893484 2.433464 20 C 4.888985 3.912959 3.184984 2.686305 1.470031 21 C 5.479272 4.794447 2.598790 1.469544 1.584041 22 C 6.612159 6.178162 3.885782 2.621241 2.680526 23 C 8.507218 8.408629 6.088446 4.794680 4.887633 24 C 8.798054 8.382201 6.045987 4.836343 4.719517 25 C 10.197215 9.653538 7.328647 6.190764 5.947835 26 C 11.284956 10.870367 8.493534 7.334539 7.187511 27 C 12.576114 12.063394 9.702493 8.585475 8.354966 28 C 12.883693 12.173574 9.895971 8.853018 8.476636 29 C 11.951614 11.107651 8.922985 7.939294 7.462610 30 C 10.587679 9.804375 7.595636 6.570102 6.132415 31 C 14.279848 13.510315 11.257064 10.248052 9.831846 32 H 1.080203 3.136216 4.463174 4.873811 5.430833 33 H 3.150208 1.079563 2.876743 4.063650 4.431586 34 H 5.116965 5.456701 4.160557 2.759515 2.219742 35 H 7.420936 6.943016 6.348357 5.372667 3.805407 36 H 5.952782 4.892970 2.757002 2.178427 2.211831 37 H 9.280726 9.332504 7.031588 5.735938 5.864777 38 H 11.217751 10.982134 8.579943 7.388733 7.383728 39 H 13.428851 12.998985 10.608297 9.477518 9.304180 40 H 12.375969 11.388690 9.316620 8.419488 7.843553 41 H 9.910718 8.999268 6.899744 5.948131 5.403739 42 H 4.145440 2.666268 1.086398 2.176399 2.905375 43 H 3.904061 3.175184 1.093001 2.120648 3.560885 16 17 18 19 20 16 C 0.000000 17 C 1.346399 0.000000 18 C 2.412866 1.449183 0.000000 19 C 2.772653 2.381074 1.350117 0.000000 20 C 2.440518 2.730527 2.350616 1.335754 0.000000 21 C 2.639622 3.732609 4.054879 3.638278 2.644949 22 C 3.100797 4.135024 4.640616 4.577980 3.861021 23 C 4.748702 5.590532 6.309152 6.614983 6.126471 24 C 4.819396 5.536493 5.946564 6.131909 5.729613 25 C 6.056253 6.587447 6.803118 7.013414 6.773096 26 C 7.171222 7.702826 8.028415 8.334821 8.100382 27 C 8.360151 8.779949 8.969997 9.279134 9.146558 28 C 8.592685 8.894483 8.856591 9.087332 9.061546 29 C 7.696548 7.957823 7.771054 7.899513 7.904195 30 C 6.388161 6.754340 6.668197 6.772992 6.673008 31 C 9.949493 10.175050 10.051533 10.286420 10.334573 32 H 5.578518 6.238046 6.942837 6.575191 5.731860 33 H 5.522841 6.137577 6.035501 4.945739 3.930644 34 H 1.082034 2.111733 3.398041 3.854520 3.429475 35 H 3.307181 2.186105 1.088457 2.159849 3.326936 36 H 3.478969 4.385711 4.370504 3.695246 2.711683 37 H 5.577221 6.363929 7.170093 7.581709 7.136648 38 H 7.269927 7.892090 8.398979 8.757999 8.443321 39 H 9.244544 9.674276 9.935549 10.295074 10.154423 40 H 8.157053 8.315407 7.941967 7.995264 8.094768 41 H 5.797146 6.124402 5.883655 5.863606 5.783270 42 H 4.304751 5.247013 5.269375 4.266087 2.962121 43 H 4.680921 5.880303 6.294737 5.549957 4.219308 21 22 23 24 25 21 C 0.000000 22 C 1.477153 0.000000 23 C 3.889246 2.423874 0.000000 24 C 3.612191 2.217250 1.367359 0.000000 25 C 4.863771 3.588605 2.539929 1.475897 0.000000 26 C 6.093498 4.721501 3.029759 2.508580 1.400429 27 C 7.278759 5.973955 4.411035 3.779783 2.421912 28 C 7.450192 6.309385 5.210517 4.270783 2.795020 29 C 6.490098 5.520763 4.950568 3.765075 2.421810 30 C 5.130570 4.135887 3.768300 2.485931 1.399889 31 C 8.828368 7.727490 6.621906 5.706215 4.230465 32 H 6.304978 7.325806 9.050347 9.461560 10.889506 33 H 5.010985 6.462671 8.797744 8.609914 9.786129 34 H 2.962563 3.079894 4.316034 4.690146 6.019495 35 H 4.885552 5.277288 6.696170 6.245364 6.910380 36 H 1.085143 2.128391 4.478822 3.909786 4.946454 37 H 4.932024 3.482960 1.080076 2.210874 2.943504 38 H 6.288636 4.841016 2.738708 2.738052 2.162303 39 H 8.220192 6.865898 5.072835 4.653786 3.404691 40 H 6.950835 6.156491 5.889948 4.632648 3.404650 41 H 4.480490 3.741656 4.033838 2.677736 2.146991 42 H 2.758368 4.154021 6.488014 6.216879 7.367289 43 H 3.076808 4.111411 6.090098 6.144416 7.430014 26 27 28 29 30 26 C 0.000000 27 C 1.385499 0.000000 28 C 2.408199 1.399635 0.000000 29 C 2.787589 2.425000 1.399015 0.000000 30 C 2.412719 2.787793 2.408279 1.386057 0.000000 31 C 3.720289 2.454083 1.435446 2.454699 3.721193 32 H 11.919407 13.236854 13.612955 12.730818 11.357098 33 H 11.056842 12.181268 12.176324 11.041207 9.793339 34 H 6.990222 8.252152 8.658417 7.906263 6.579184 35 H 8.089171 8.909373 8.703500 7.627759 6.657660 36 H 6.250216 7.318802 7.318965 6.247421 4.960195 37 H 2.923917 4.254136 5.283865 5.303703 4.304034 38 H 1.084356 2.131403 3.384877 3.871783 3.401476 39 H 2.147077 1.083965 2.156788 3.406799 3.871741 40 H 3.871656 3.406926 2.156191 1.084074 2.147689 41 H 3.391951 3.871096 3.392890 2.145206 1.083341 42 H 8.609918 9.730025 9.774239 8.704872 7.438313 43 H 8.498977 9.723582 10.003618 9.119357 7.804330 31 32 33 34 35 31 C 0.000000 32 H 15.022057 0.000000 33 H 13.465085 4.165620 0.000000 34 H 10.046610 5.512328 6.079450 0.000000 35 H 9.808613 7.970387 7.032346 4.190594 0.000000 36 H 8.636677 6.876037 4.876319 3.972009 5.134102 37 H 6.623876 9.745227 9.775798 5.018201 7.497424 38 H 4.583469 11.782916 11.262612 6.929033 8.530629 39 H 2.674934 14.052410 13.153508 9.056134 9.862361 40 H 2.676020 13.196852 11.228001 8.489788 7.721770 41 H 4.597153 10.724813 8.921470 6.142261 5.904404 42 H 11.081870 5.194617 2.573165 4.781402 6.252554 43 H 11.366385 4.810913 3.530136 4.758665 7.315556 36 37 38 39 40 36 H 0.000000 37 H 5.551284 0.000000 38 H 6.588947 2.281076 0.000000 39 H 8.308912 4.708386 2.454778 0.000000 40 H 6.577778 6.321356 4.955820 4.301701 0.000000 41 H 4.180410 4.774907 4.295211 4.955047 2.476678 42 H 2.493514 7.494850 8.824134 10.685849 8.982463 43 H 3.218093 6.969068 8.504718 10.575882 9.575011 41 42 43 41 H 0.000000 42 H 6.643258 0.000000 43 H 7.204064 1.776959 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3249928 0.0642614 0.0618947 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.0091611451 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2862.9750400537 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ 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-94797.chk" B after Tr= 0.000010 -0.000004 0.000003 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36561243. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2298. Iteration 1 A*A^-1 deviation from orthogonality is 1.81D-15 for 2676 2041. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2298. Iteration 1 A^-1*A deviation from orthogonality is 2.50D-15 for 2506 1732. Error on total polarization charges = 0.00838 SCF Done: E(RwB97XD) = -1754.31092692 A.U. after 4 cycles NFock= 4 Conv=0.28D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001589 -0.000000266 0.000000098 2 9 -0.000000226 -0.000002453 -0.000000190 3 9 -0.000001322 0.000001094 -0.000000025 4 8 0.000001424 0.000000539 0.000000161 5 1 0.000001636 0.000000642 0.000000160 6 7 0.000000318 0.000001836 0.000000180 7 7 0.000001286 0.000001259 0.000000137 8 7 0.000000612 0.000001745 0.000000172 9 7 0.000000050 -0.000000009 -0.000000006 10 7 -0.000001607 -0.000001402 -0.000000187 11 6 0.000001157 0.000001351 0.000000156 12 6 -0.000000096 0.000002118 0.000000052 13 6 0.000000360 0.000001800 0.000000140 14 6 0.000000640 0.000000994 0.000000144 15 6 -0.000000392 -0.000000042 0.000000011 16 6 0.000000150 -0.000000842 -0.000000054 17 6 -0.000000350 -0.000001582 -0.000000111 18 6 -0.000001529 -0.000001370 -0.000000197 19 6 -0.000001760 -0.000000459 -0.000000183 20 6 -0.000001143 0.000000145 -0.000000048 21 6 0.000000020 0.000000648 0.000000007 22 6 0.000000496 0.000000146 0.000000040 23 6 0.000001333 -0.000000708 0.000000064 24 6 0.000000524 -0.000000427 0.000000007 25 6 0.000000036 -0.000000672 -0.000000033 26 6 0.000000544 -0.000000978 0.000000006 27 6 0.000000128 -0.000001173 -0.000000060 28 6 -0.000000797 -0.000001033 -0.000000124 29 6 -0.000001319 -0.000000724 -0.000000141 30 6 -0.000000900 -0.000000481 -0.000000074 31 6 -0.000001263 -0.000001267 -0.000000244 32 1 0.000001634 0.000001065 0.000000207 33 1 -0.000000669 0.000002413 0.000000106 34 1 0.000000856 -0.000001012 0.000000003 35 1 -0.000001920 -0.000001954 -0.000000290 36 1 -0.000000526 0.000001077 0.000000016 37 1 0.000001923 -0.000001041 0.000000095 38 1 0.000001316 -0.000001055 0.000000034 39 1 0.000000554 -0.000001406 -0.000000055 40 1 -0.000002070 -0.000000631 -0.000000193 41 1 -0.000001303 -0.000000281 -0.000000107 42 1 -0.000000293 0.000002092 0.000000109 43 1 0.000000898 0.000002301 0.000000216 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002453 RMS 0.000000963 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 0.000000041 Search for a local minimum. Step number 113 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 14 15 16 17 18 19 20 21 113 DE= -6.82D-12 DEPred=-2.53D-11 R= 2.69D-01 Trust test= 2.69D-01 RLast= 3.64D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 -1 0 -1 0 0 0 0 -1 -1 0 -1 -1 0 -1 0 ITU= -1 -1 -1 -1 0 0 0 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 -1 ITU= 0 0 -1 0 -1 -1 0 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 ITU= -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 ITU= -1 -1 0 -1 -1 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00196 0.00207 0.00369 0.00989 0.01152 Eigenvalues --- 0.01254 0.01559 0.01595 0.01697 0.01817 Eigenvalues --- 0.01867 0.01976 0.01991 0.02060 0.02103 Eigenvalues --- 0.02119 0.02148 0.02160 0.02165 0.02198 Eigenvalues --- 0.02212 0.02226 0.02259 0.02275 0.02392 Eigenvalues --- 0.02466 0.02529 0.02546 0.02593 0.02782 Eigenvalues --- 0.03268 0.03550 0.05025 0.05341 0.05667 Eigenvalues --- 0.05828 0.06294 0.06549 0.07311 0.07368 Eigenvalues --- 0.07939 0.08257 0.09239 0.10386 0.12299 Eigenvalues --- 0.13106 0.15112 0.15832 0.15872 0.15965 Eigenvalues --- 0.15993 0.16002 0.16010 0.16037 0.16128 Eigenvalues --- 0.16758 0.17798 0.19298 0.20610 0.20843 Eigenvalues --- 0.22000 0.22650 0.22803 0.22982 0.23805 Eigenvalues --- 0.24037 0.24287 0.24628 0.24770 0.25015 Eigenvalues --- 0.25125 0.25508 0.25761 0.26029 0.28222 Eigenvalues --- 0.29472 0.30042 0.30499 0.30964 0.32405 Eigenvalues --- 0.33185 0.33972 0.34429 0.34839 0.35005 Eigenvalues --- 0.35148 0.35204 0.35290 0.35390 0.35417 Eigenvalues --- 0.35438 0.35451 0.35616 0.35695 0.35793 Eigenvalues --- 0.36004 0.36232 0.36782 0.40618 0.42099 Eigenvalues --- 0.42416 0.42611 0.43595 0.45839 0.46634 Eigenvalues --- 0.46796 0.47902 0.48225 0.49100 0.50500 Eigenvalues --- 0.51177 0.51473 0.52046 0.52762 0.53279 Eigenvalues --- 0.55101 0.56103 0.56840 0.58171 0.61253 Eigenvalues --- 0.64722 0.68213 1.28487 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 113 112 111 110 109 108 107 106 105 104 RFO step: Lambda=-4.60870798D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.64513 0.35487 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000435 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29304 -0.00000 0.00000 -0.00000 -0.00000 3.29304 R2 3.24018 0.00000 0.00000 0.00000 0.00000 3.24018 R3 2.53678 0.00000 -0.00000 0.00000 0.00000 2.53678 R4 2.55221 0.00000 -0.00000 0.00000 0.00000 2.55221 R5 1.84800 0.00000 -0.00000 0.00000 0.00000 1.84800 R6 2.60080 0.00000 -0.00000 -0.00000 -0.00000 2.60080 R7 2.55997 -0.00000 -0.00000 -0.00000 -0.00000 2.55997 R8 2.49910 -0.00000 -0.00000 -0.00000 -0.00000 2.49910 R9 2.55995 0.00000 0.00000 0.00000 0.00000 2.55995 R10 2.49648 -0.00000 0.00000 -0.00000 -0.00000 2.49648 R11 2.53354 0.00000 0.00000 0.00000 0.00000 2.53354 R12 2.74557 0.00000 -0.00000 0.00000 0.00000 2.74557 R13 2.45942 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-0.00000 0.00000 -0.00000 0.02182 D91 0.00885 0.00000 -0.00000 0.00000 0.00000 0.00885 D92 -3.12023 -0.00000 -0.00000 0.00000 0.00000 -3.12023 D93 3.13425 0.00000 0.00000 -0.00000 0.00000 3.13425 D94 -0.00632 0.00000 0.00000 -0.00000 0.00000 -0.00632 D95 -0.00689 0.00000 0.00000 -0.00000 -0.00000 -0.00689 D96 3.13573 -0.00000 0.00000 -0.00000 -0.00000 3.13573 D97 -0.00478 -0.00000 0.00000 -0.00000 -0.00000 -0.00478 D98 -3.14010 -0.00000 0.00000 -0.00000 0.00000 -3.14010 D99 3.12451 -0.00000 0.00000 -0.00000 -0.00000 3.12451 D100 -0.01082 -0.00000 0.00000 -0.00000 -0.00000 -0.01082 D101 -0.00135 0.00000 0.00000 -0.00000 -0.00000 -0.00135 D102 -3.13954 0.00000 0.00000 -0.00000 -0.00000 -3.13954 D103 3.13399 0.00000 0.00000 -0.00000 -0.00000 3.13399 D104 -0.00420 0.00000 0.00000 -0.00000 -0.00000 -0.00420 D105 0.00328 0.00000 -0.00000 0.00000 0.00000 0.00328 D106 -3.14003 0.00000 -0.00000 0.00000 0.00000 -3.14003 D107 3.14146 -0.00000 -0.00000 0.00000 0.00000 3.14146 D108 -0.00185 0.00000 -0.00000 0.00000 0.00000 -0.00185 D109 0.00090 -0.00000 -0.00000 0.00000 -0.00000 0.00090 D110 3.14146 0.00000 0.00000 -0.00000 0.00000 3.14146 D111 -3.13897 -0.00000 -0.00000 0.00000 -0.00000 -3.13897 D112 0.00159 0.00000 -0.00000 0.00000 0.00000 0.00159 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 NO Predicted change in Energy=-4.253124D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.698674 5.255596 7.297044 2 9 0 -1.098351 8.020910 3.889302 3 9 0 3.916408 9.708268 4.006332 4 8 0 3.114781 5.639110 4.848434 5 1 0 3.293408 5.419490 3.912388 6 7 0 5.245558 7.458525 0.932337 7 7 0 4.379143 6.034006 2.446595 8 7 0 4.970314 7.082076 3.068842 9 7 0 2.057558 7.509876 8.469820 10 7 0 -0.507766 9.397712 15.390448 11 6 0 4.568105 6.309409 1.168432 12 6 0 5.475832 7.918179 2.150783 13 6 0 4.955348 7.170346 4.518975 14 6 0 3.553393 6.928322 5.047689 15 6 0 2.441492 8.032683 4.942344 16 6 0 1.081360 7.560707 4.600125 17 6 0 0.136006 8.437708 4.212872 18 6 0 0.376397 9.857424 4.376428 19 6 0 1.664980 10.258646 4.339130 20 6 0 2.680476 9.398548 4.454196 21 6 0 3.101101 7.551017 6.299584 22 6 0 2.320485 6.882249 7.360418 23 6 0 1.044249 5.475798 8.866502 24 6 0 1.333890 6.725477 9.339876 25 6 0 0.939467 7.282815 10.648340 26 6 0 0.403415 6.470789 11.655545 27 6 0 0.027348 7.009765 12.875253 28 6 0 0.189719 8.380495 13.107021 29 6 0 0.730819 9.201256 12.111628 30 6 0 1.101344 8.651357 10.894469 31 6 0 -0.196018 8.943296 14.369941 32 1 0 4.204379 5.657440 0.387742 33 1 0 5.989676 8.831456 2.410295 34 1 0 0.851253 6.506428 4.679771 35 1 0 -0.454206 10.488487 4.687227 36 1 0 3.741248 8.326366 6.707728 37 1 0 0.481674 4.685455 9.341297 38 1 0 0.286210 5.404473 11.497245 39 1 0 -0.385497 6.374020 13.650086 40 1 0 0.857172 10.262471 12.293490 41 1 0 1.520922 9.280582 10.118803 42 1 0 5.341396 8.145026 4.803980 43 1 0 5.601836 6.391941 4.932244 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.204134 0.000000 3 F 5.964345 5.292323 0.000000 4 O 2.854494 4.933902 4.231996 0.000000 5 H 3.745121 5.104455 4.334809 0.977917 0.000000 6 N 7.612015 7.021758 4.034529 4.815215 4.104784 7 N 5.596221 6.002676 4.018346 2.742879 1.924837 8 N 5.649544 6.195422 2.981022 2.948237 2.507543 9 N 2.566316 5.585880 5.311400 4.210929 5.164032 10 N 9.355677 11.598307 12.217522 11.763673 12.728748 11 C 6.848652 6.514682 4.475559 4.012962 3.153744 12 C 6.916666 6.800947 3.013185 4.248063 3.756284 13 C 4.689334 6.145503 2.789847 2.416798 2.489073 14 C 3.361189 4.916740 2.990703 1.376282 1.906063 15 C 3.715992 3.693172 2.420554 2.488238 2.935191 16 C 3.601109 2.338417 3.605843 2.808735 3.154513 17 C 4.698924 1.342407 3.993547 4.136326 4.378256 18 C 5.608497 2.405194 3.562429 5.051308 5.330999 19 C 5.812133 3.584104 2.341495 4.868411 5.123604 20 C 5.119548 4.061591 1.350569 3.804921 4.062284 21 C 2.868917 4.864736 3.252301 2.400295 3.206103 22 C 1.742603 5.003362 4.667253 2.913137 3.869775 23 C 1.714631 5.986722 7.055802 4.523123 5.441060 24 C 2.542986 6.107593 6.634239 4.952254 5.916328 25 C 3.989636 7.098033 7.672109 6.408796 7.374691 26 C 4.706477 8.060565 9.018473 7.374277 8.331493 27 C 6.081682 9.112460 10.053082 8.708660 9.671043 28 C 6.767405 9.314223 9.923393 9.180165 10.146019 29 C 6.299619 8.505629 8.723581 8.433632 9.385955 30 C 4.982917 7.369429 7.515855 7.048554 7.999973 31 C 8.198467 10.559772 11.175939 10.608399 11.573837 32 H 7.360604 6.779812 5.439332 4.591876 3.648235 33 H 7.421576 7.285916 2.759452 4.939698 4.600832 34 H 3.022055 2.592191 4.483355 2.429865 2.781085 35 H 6.231307 2.672179 4.491618 6.023298 6.351356 36 H 3.734840 5.608792 3.039387 3.327279 4.057637 37 H 2.446451 6.583767 8.092460 5.294198 6.157736 38 H 4.433837 8.163550 9.370954 7.229285 8.159260 39 H 6.779070 9.924380 11.073644 9.500585 10.453145 40 H 7.123299 8.915102 8.851161 9.049924 9.981612 41 H 4.918783 6.874158 6.579025 6.601326 7.521258 42 H 5.275755 6.505565 2.260654 3.352522 3.523880 43 H 4.703002 6.973791 3.833536 2.599850 2.704553 6 7 8 9 10 6 N 0.000000 7 N 2.252311 0.000000 8 N 2.186807 1.354668 0.000000 9 N 8.184108 6.621721 6.151237 0.000000 10 N 15.681140 14.238670 13.681868 7.618393 0.000000 11 C 1.354677 1.321081 2.090537 7.813721 15.413235 12 C 1.322467 2.200077 1.340690 7.195939 14.604150 13 C 3.609881 2.432702 1.452894 4.911379 12.369143 14 C 4.481145 2.871821 2.438676 3.779776 11.382599 15 C 4.926723 3.738712 3.287644 3.586616 10.941860 16 C 5.550103 4.224201 4.206884 3.991251 11.060334 17 C 6.150465 5.186688 5.149473 4.761810 11.237182 18 C 6.428468 5.862146 5.524166 5.009306 11.059011 19 C 5.680445 5.366186 4.757044 4.977193 11.295736 20 C 4.769363 4.270372 3.539578 4.481110 11.391510 21 C 5.780535 4.333618 3.761856 2.408443 9.953793 22 C 7.085787 5.394743 5.047688 1.301468 8.877383 23 C 9.194192 7.255916 7.183799 2.306865 7.768657 24 C 9.301893 7.567630 7.257865 1.376944 6.866000 25 C 10.628922 8.981064 8.587014 2.459193 5.390256 26 C 11.807165 10.040018 9.744830 3.736942 4.831834 27 C 13.040871 11.342272 10.981978 4.876444 3.509251 28 C 13.214933 11.691961 11.193972 5.074488 2.595237 29 C 12.181811 10.805305 10.209614 4.228921 3.510463 30 C 10.855479 9.431918 8.869725 2.845391 4.833229 31 C 14.573417 13.098177 12.564631 6.476475 1.159791 32 H 2.150476 2.100290 3.131220 8.565065 16.164007 33 H 2.150119 3.228136 2.129111 7.343430 14.526588 34 H 5.853175 4.201935 4.460171 4.102018 11.176988 35 H 7.467742 6.944357 6.606681 5.430386 10.758792 36 H 6.030857 4.880479 4.037370 2.570299 9.725818 37 H 10.054607 8.034039 8.076842 3.349663 7.731532 38 H 11.850381 9.953024 9.787398 4.090929 5.633239 39 H 13.950844 12.179311 11.880605 5.838993 3.490920 40 H 12.497833 11.280316 10.589003 4.861909 3.493138 41 H 10.078886 8.807523 8.150686 2.478411 5.649737 42 H 3.933202 3.307506 2.068397 4.962397 12.159573 43 H 4.154972 2.793125 2.085035 5.130899 12.479420 11 12 13 14 15 11 C 0.000000 12 C 2.092157 0.000000 13 C 3.480992 2.537418 0.000000 14 C 4.057257 3.614921 1.517758 0.000000 15 C 4.662035 4.124700 2.691159 1.570680 0.000000 16 C 5.049718 5.043654 3.894450 2.590593 1.479808 17 C 5.782886 5.747683 4.992590 3.828015 2.451823 18 C 6.360036 5.892233 5.311073 4.373047 2.813283 19 C 5.837631 4.978880 4.516244 3.893484 2.433465 20 C 4.888985 3.912956 3.184984 2.686305 1.470031 21 C 5.479272 4.794445 2.598790 1.469544 1.584041 22 C 6.612158 6.178161 3.885782 2.621240 2.680527 23 C 8.507217 8.408628 6.088446 4.794680 4.887633 24 C 8.798054 8.382200 6.045986 4.836342 4.719518 25 C 10.197214 9.653536 7.328646 6.190764 5.947837 26 C 11.284956 10.870366 8.493533 7.334539 7.187512 27 C 12.576113 12.063393 9.702492 8.585475 8.354968 28 C 12.883693 12.173572 9.895969 8.853018 8.476638 29 C 11.951614 11.107649 8.922983 7.939294 7.462613 30 C 10.587679 9.804374 7.595635 6.570101 6.132418 31 C 14.279848 13.510313 11.257062 10.248052 9.831849 32 H 1.080203 3.136216 4.463174 4.873811 5.430833 33 H 3.150208 1.079563 2.876743 4.063648 4.431583 34 H 5.116962 5.456698 4.160557 2.759514 2.219742 35 H 7.420931 6.943010 6.348358 5.372668 3.805408 36 H 5.952781 4.892969 2.757002 2.178427 2.211831 37 H 9.280726 9.332503 7.031588 5.735938 5.864777 38 H 11.217750 10.982133 8.579942 7.388733 7.383729 39 H 13.428851 12.998983 10.608296 9.477517 9.304181 40 H 12.375970 11.388688 9.316618 8.419488 7.843556 41 H 9.910718 8.999266 6.899743 5.948131 5.403742 42 H 4.145440 2.666268 1.086398 2.176399 2.905376 43 H 3.904061 3.175185 1.093001 2.120648 3.560886 16 17 18 19 20 16 C 0.000000 17 C 1.346399 0.000000 18 C 2.412866 1.449183 0.000000 19 C 2.772653 2.381074 1.350117 0.000000 20 C 2.440518 2.730527 2.350616 1.335754 0.000000 21 C 2.639623 3.732610 4.054881 3.638279 2.644949 22 C 3.100799 4.135027 4.640619 4.577982 3.861021 23 C 4.748704 5.590535 6.309155 6.614985 6.126471 24 C 4.819400 5.536500 5.946571 6.131913 5.729614 25 C 6.056258 6.587456 6.803127 7.013420 6.773098 26 C 7.171226 7.702834 8.028423 8.334826 8.100383 27 C 8.360157 8.779958 8.970007 9.279140 9.146561 28 C 8.592692 8.894495 8.856603 9.087340 9.061549 29 C 7.696555 7.957836 7.771068 7.899522 7.904198 30 C 6.388168 6.754352 6.668209 6.773000 6.673011 31 C 9.949500 10.175063 10.051547 10.286429 10.334576 32 H 5.578516 6.238042 6.942833 6.575189 5.731860 33 H 5.522836 6.137571 6.035494 4.945733 3.930640 34 H 1.082034 2.111733 3.398041 3.854520 3.429475 35 H 3.307181 2.186105 1.088457 2.159849 3.326936 36 H 3.478969 4.385712 4.370506 3.695247 2.711682 37 H 5.577223 6.363933 7.170097 7.581711 7.136648 38 H 7.269930 7.892096 8.398986 8.758003 8.443322 39 H 9.244549 9.674285 9.935559 10.295080 10.154425 40 H 8.157062 8.315421 7.941982 7.995274 8.094772 41 H 5.797154 6.124414 5.883669 5.863615 5.783274 42 H 4.304751 5.247013 5.269376 4.266088 2.962121 43 H 4.680920 5.880302 6.294737 5.549957 4.219308 21 22 23 24 25 21 C 0.000000 22 C 1.477153 0.000000 23 C 3.889247 2.423874 0.000000 24 C 3.612191 2.217250 1.367359 0.000000 25 C 4.863771 3.588605 2.539929 1.475897 0.000000 26 C 6.093498 4.721501 3.029759 2.508580 1.400429 27 C 7.278759 5.973955 4.411035 3.779783 2.421912 28 C 7.450192 6.309385 5.210517 4.270783 2.795020 29 C 6.490098 5.520763 4.950568 3.765075 2.421810 30 C 5.130570 4.135887 3.768300 2.485931 1.399889 31 C 8.828368 7.727490 6.621906 5.706215 4.230465 32 H 6.304977 7.325806 9.050347 9.461560 10.889507 33 H 5.010984 6.462669 8.797743 8.609912 9.786126 34 H 2.962563 3.079895 4.316035 4.690149 6.019499 35 H 4.885554 5.277293 6.696175 6.245373 6.910393 36 H 1.085143 2.128391 4.478822 3.909786 4.946453 37 H 4.932025 3.482960 1.080076 2.210874 2.943504 38 H 6.288636 4.841016 2.738708 2.738052 2.162303 39 H 8.220192 6.865898 5.072835 4.653786 3.404691 40 H 6.950834 6.156491 5.889948 4.632648 3.404650 41 H 4.480490 3.741656 4.033839 2.677736 2.146991 42 H 2.758369 4.154021 6.488014 6.216878 7.367287 43 H 3.076808 4.111411 6.090098 6.144414 7.430012 26 27 28 29 30 26 C 0.000000 27 C 1.385499 0.000000 28 C 2.408199 1.399635 0.000000 29 C 2.787589 2.425000 1.399016 0.000000 30 C 2.412719 2.787793 2.408279 1.386057 0.000000 31 C 3.720289 2.454083 1.435446 2.454699 3.721193 32 H 11.919406 13.236854 13.612956 12.730819 11.357098 33 H 11.056840 12.181266 12.176321 11.041204 9.793336 34 H 6.990226 8.252157 8.658423 7.906270 6.579190 35 H 8.089182 8.909387 8.703517 7.627777 6.657676 36 H 6.250215 7.318801 7.318964 6.247420 4.960193 37 H 2.923917 4.254136 5.283865 5.303703 4.304035 38 H 1.084356 2.131403 3.384877 3.871783 3.401476 39 H 2.147077 1.083965 2.156788 3.406799 3.871741 40 H 3.871656 3.406927 2.156191 1.084074 2.147689 41 H 3.391951 3.871096 3.392890 2.145205 1.083341 42 H 8.609917 9.730024 9.774237 8.704870 7.438311 43 H 8.498975 9.723580 10.003615 9.119353 7.804327 31 32 33 34 35 31 C 0.000000 32 H 15.022058 0.000000 33 H 13.465082 4.165620 0.000000 34 H 10.046616 5.512326 6.079446 0.000000 35 H 9.808630 7.970383 7.032339 4.190594 0.000000 36 H 8.636676 6.876037 4.876317 3.972009 5.134105 37 H 6.623876 9.745226 9.775797 5.018203 7.497428 38 H 4.583469 11.782916 11.262611 6.929036 8.530637 39 H 2.674934 14.052409 13.153506 9.056138 9.862373 40 H 2.676020 13.196853 11.227998 8.489795 7.721790 41 H 4.597153 10.724814 8.921467 6.142268 5.904421 42 H 11.081868 5.194617 2.573165 4.781402 6.252555 43 H 11.366382 4.810913 3.530138 4.758664 7.315556 36 37 38 39 40 36 H 0.000000 37 H 5.551283 0.000000 38 H 6.588947 2.281075 0.000000 39 H 8.308912 4.708386 2.454778 0.000000 40 H 6.577776 6.321357 4.955820 4.301701 0.000000 41 H 4.180408 4.774908 4.295211 4.955047 2.476678 42 H 2.493514 7.494850 8.824134 10.685848 8.982461 43 H 3.218094 6.969068 8.504717 10.575880 9.575008 41 42 43 41 H 0.000000 42 H 6.643256 0.000000 43 H 7.204061 1.776959 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3249926 0.0642614 0.0618947 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.0090358225 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2862.9749147336 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ 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-94797.chk" B after Tr= -0.000002 0.000001 -0.000001 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36561243. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 2148. Iteration 1 A*A^-1 deviation from orthogonality is 2.67D-15 for 2428 2273. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 2148. Iteration 1 A^-1*A deviation from orthogonality is 1.79D-15 for 3240 3131. Error on total polarization charges = 0.00838 SCF Done: E(RwB97XD) = -1754.31092692 A.U. after 2 cycles NFock= 2 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 0.000001632 -0.000000287 0.000000098 2 9 -0.000000286 -0.000002458 -0.000000181 3 9 -0.000001345 0.000001085 -0.000000074 4 8 0.000001447 0.000000517 0.000000163 5 1 0.000001630 0.000000641 0.000000156 6 7 0.000000349 0.000001805 0.000000169 7 7 0.000001211 0.000001297 0.000000138 8 7 0.000000575 0.000001738 0.000000191 9 7 0.000000018 -0.000000022 -0.000000034 10 7 -0.000001633 -0.000001395 -0.000000208 11 6 0.000001138 0.000001382 0.000000161 12 6 -0.000000027 0.000002078 0.000000053 13 6 0.000000371 0.000001798 0.000000165 14 6 0.000000573 0.000001036 0.000000106 15 6 -0.000000370 -0.000000085 -0.000000073 16 6 0.000000150 -0.000000826 -0.000000065 17 6 -0.000000266 -0.000001614 -0.000000052 18 6 -0.000001579 -0.000001397 -0.000000175 19 6 -0.000001798 -0.000000321 -0.000000189 20 6 -0.000001055 0.000000061 0.000000002 21 6 0.000000007 0.000000628 0.000000032 22 6 0.000000505 0.000000158 0.000000063 23 6 0.000001362 -0.000000713 0.000000063 24 6 0.000000526 -0.000000391 0.000000006 25 6 0.000000048 -0.000000665 -0.000000019 26 6 0.000000575 -0.000000981 -0.000000004 27 6 0.000000143 -0.000001170 -0.000000055 28 6 -0.000000810 -0.000001030 -0.000000135 29 6 -0.000001350 -0.000000714 -0.000000144 30 6 -0.000000909 -0.000000501 -0.000000086 31 6 -0.000001252 -0.000001262 -0.000000205 32 1 0.000001623 0.000001075 0.000000204 33 1 -0.000000655 0.000002410 0.000000106 34 1 0.000000860 -0.000000972 -0.000000006 35 1 -0.000001910 -0.000001955 -0.000000269 36 1 -0.000000523 0.000001081 0.000000017 37 1 0.000001916 -0.000001049 0.000000095 38 1 0.000001332 -0.000001058 0.000000040 39 1 0.000000559 -0.000001411 -0.000000046 40 1 -0.000002094 -0.000000629 -0.000000201 41 1 -0.000001312 -0.000000278 -0.000000116 42 1 -0.000000294 0.000002098 0.000000104 43 1 0.000000916 0.000002298 0.000000205 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002458 RMS 0.000000964 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000154 RMS 0.000000029 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 21 114 DE= -3.32D-11 DEPred=-4.25D-12 R= 7.81D+00 Trust test= 7.81D+00 RLast= 1.42D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 -1 -1 0 -1 0 0 0 0 -1 -1 0 -1 -1 0 -1 ITU= 0 -1 -1 -1 -1 0 0 0 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 ITU= -1 0 0 -1 0 -1 -1 0 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 ITU= 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 ITU= -1 -1 -1 0 -1 -1 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00187 0.00277 0.00343 0.00977 0.01158 Eigenvalues --- 0.01270 0.01561 0.01590 0.01688 0.01818 Eigenvalues --- 0.01867 0.01968 0.01985 0.02065 0.02102 Eigenvalues --- 0.02113 0.02144 0.02157 0.02165 0.02198 Eigenvalues --- 0.02213 0.02226 0.02256 0.02276 0.02392 Eigenvalues --- 0.02464 0.02530 0.02553 0.02598 0.02825 Eigenvalues --- 0.03225 0.03551 0.05028 0.05357 0.05657 Eigenvalues --- 0.05805 0.06261 0.06531 0.07079 0.07345 Eigenvalues --- 0.07939 0.08265 0.09241 0.10420 0.12300 Eigenvalues --- 0.13168 0.15098 0.15856 0.15912 0.15963 Eigenvalues --- 0.15993 0.16002 0.16010 0.16035 0.16129 Eigenvalues --- 0.16734 0.17762 0.19301 0.20635 0.20837 Eigenvalues --- 0.22018 0.22612 0.22837 0.22960 0.23843 Eigenvalues --- 0.24029 0.24298 0.24623 0.24759 0.25018 Eigenvalues --- 0.25119 0.25522 0.25835 0.26036 0.28226 Eigenvalues --- 0.29615 0.30080 0.30495 0.31021 0.32412 Eigenvalues --- 0.33234 0.34064 0.34416 0.34838 0.35009 Eigenvalues --- 0.35142 0.35205 0.35291 0.35390 0.35417 Eigenvalues --- 0.35444 0.35468 0.35617 0.35699 0.35794 Eigenvalues --- 0.36005 0.36228 0.36915 0.40583 0.42077 Eigenvalues --- 0.42426 0.42603 0.44167 0.45842 0.46633 Eigenvalues --- 0.46798 0.47898 0.48226 0.49092 0.50479 Eigenvalues --- 0.51268 0.51542 0.52029 0.52746 0.53374 Eigenvalues --- 0.55095 0.56149 0.56824 0.58185 0.61246 Eigenvalues --- 0.64733 0.68147 1.28555 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 114 113 112 111 110 109 108 107 106 105 RFO step: Lambda=-1.07055229D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.87004935D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001174 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29304 -0.00000 0.00000 -0.00000 -0.00000 3.29304 R2 3.24018 0.00000 0.00000 0.00000 0.00000 3.24018 R3 2.53678 0.00000 0.00000 0.00000 0.00000 2.53678 R4 2.55221 0.00000 0.00000 -0.00000 -0.00000 2.55221 R5 1.84800 0.00000 0.00000 -0.00000 -0.00000 1.84800 R6 2.60080 0.00000 0.00000 0.00000 0.00000 2.60080 R7 2.55997 -0.00000 0.00000 -0.00000 -0.00000 2.55997 R8 2.49910 -0.00000 0.00000 0.00000 0.00000 2.49910 R9 2.55995 0.00000 0.00000 -0.00000 -0.00000 2.55995 R10 2.49648 -0.00000 0.00000 0.00000 0.00000 2.49648 R11 2.53354 0.00000 0.00000 -0.00000 -0.00000 2.53354 R12 2.74557 0.00000 0.00000 0.00000 0.00000 2.74557 R13 2.45942 -0.00000 0.00000 -0.00000 -0.00000 2.45942 R14 2.60205 0.00000 0.00000 -0.00000 -0.00000 2.60205 R15 2.19169 0.00000 0.00000 -0.00000 -0.00000 2.19169 R16 2.04129 -0.00000 0.00000 -0.00000 -0.00000 2.04129 R17 2.04008 0.00000 0.00000 0.00000 0.00000 2.04008 R18 2.86815 0.00000 0.00000 -0.00000 -0.00000 2.86815 R19 2.05300 -0.00000 0.00000 0.00000 0.00000 2.05300 R20 2.06547 -0.00000 0.00000 0.00000 0.00000 2.06547 R21 2.96815 -0.00000 0.00000 -0.00000 -0.00000 2.96815 R22 2.77704 -0.00000 0.00000 0.00000 0.00000 2.77704 R23 2.79643 -0.00000 0.00000 0.00000 0.00000 2.79643 R24 2.77796 -0.00000 0.00000 0.00000 0.00000 2.77796 R25 2.99340 -0.00000 0.00000 0.00000 0.00000 2.99340 R26 2.54433 -0.00000 0.00000 -0.00000 -0.00000 2.54432 R27 2.04475 -0.00000 0.00000 -0.00000 -0.00000 2.04475 R28 2.73856 0.00000 0.00000 0.00000 0.00000 2.73856 R29 2.55135 0.00000 0.00000 -0.00000 -0.00000 2.55135 R30 2.05689 -0.00000 0.00000 -0.00000 -0.00000 2.05688 R31 2.52421 0.00000 0.00000 -0.00000 -0.00000 2.52421 R32 2.79142 -0.00000 0.00000 -0.00000 -0.00000 2.79141 R33 2.05062 -0.00000 0.00000 -0.00000 -0.00000 2.05062 R34 2.58393 0.00000 0.00000 0.00000 0.00000 2.58393 R35 2.04105 0.00000 0.00000 0.00000 0.00000 2.04105 R36 2.78904 0.00000 0.00000 0.00000 0.00000 2.78904 R37 2.64643 0.00000 0.00000 0.00000 0.00000 2.64643 R38 2.64541 0.00000 0.00000 -0.00000 -0.00000 2.64541 R39 2.61821 -0.00000 0.00000 0.00000 0.00000 2.61821 R40 2.04914 -0.00000 0.00000 0.00000 0.00000 2.04914 R41 2.64493 -0.00000 0.00000 -0.00000 -0.00000 2.64493 R42 2.04840 -0.00000 0.00000 0.00000 0.00000 2.04840 R43 2.64376 -0.00000 0.00000 -0.00000 -0.00000 2.64376 R44 2.71260 -0.00000 0.00000 0.00000 0.00000 2.71260 R45 2.61927 -0.00000 0.00000 0.00000 0.00000 2.61927 R46 2.04860 -0.00000 0.00000 -0.00000 -0.00000 2.04860 R47 2.04722 -0.00000 0.00000 0.00000 0.00000 2.04722 A1 1.55382 0.00000 0.00000 -0.00000 -0.00000 1.55382 A2 1.86579 -0.00000 0.00000 -0.00000 -0.00000 1.86579 A3 1.79398 0.00000 0.00000 -0.00000 -0.00000 1.79398 A4 1.79334 -0.00000 0.00000 0.00000 0.00000 1.79334 A5 1.90975 -0.00000 0.00000 0.00000 0.00000 1.90975 A6 2.09552 0.00000 0.00000 0.00000 0.00000 2.09552 A7 2.27767 0.00000 0.00000 -0.00000 -0.00000 2.27767 A8 1.94989 0.00000 0.00000 0.00000 0.00000 1.94989 A9 2.00092 0.00000 0.00000 0.00000 0.00000 2.00092 A10 2.15845 0.00000 0.00000 -0.00000 -0.00000 2.15845 A11 2.12382 -0.00000 0.00000 -0.00000 -0.00000 2.12382 A12 1.92676 -0.00000 0.00000 0.00000 0.00000 1.92676 A13 2.21229 0.00000 0.00000 0.00000 0.00000 2.21229 A14 2.14413 -0.00000 0.00000 -0.00000 -0.00000 2.14413 A15 1.92572 0.00000 0.00000 0.00000 0.00000 1.92572 A16 1.88882 -0.00000 0.00000 -0.00000 -0.00000 1.88882 A17 1.90501 0.00000 0.00000 0.00000 0.00000 1.90501 A18 1.96050 0.00000 0.00000 -0.00000 -0.00000 1.96050 A19 1.87661 -0.00000 0.00000 0.00000 0.00000 1.87661 A20 1.90664 0.00000 0.00000 -0.00000 -0.00000 1.90664 A21 1.97503 -0.00000 0.00000 -0.00000 -0.00000 1.97503 A22 2.00789 -0.00000 0.00000 0.00000 0.00000 2.00789 A23 2.00664 -0.00000 0.00000 -0.00000 -0.00000 2.00664 A24 2.11579 0.00000 0.00000 0.00000 0.00000 2.11579 A25 2.11004 0.00000 0.00000 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0.00000 0.00000 0.00000 3.13573 D97 -0.00478 -0.00000 0.00000 -0.00000 -0.00000 -0.00478 D98 -3.14010 -0.00000 0.00000 -0.00000 -0.00000 -3.14010 D99 3.12451 0.00000 0.00000 0.00000 0.00000 3.12451 D100 -0.01082 0.00000 0.00000 0.00000 0.00000 -0.01082 D101 -0.00135 -0.00000 0.00000 -0.00000 -0.00000 -0.00135 D102 -3.13954 -0.00000 0.00000 -0.00000 -0.00000 -3.13954 D103 3.13399 0.00000 0.00000 0.00000 0.00000 3.13399 D104 -0.00420 -0.00000 0.00000 -0.00000 -0.00000 -0.00420 D105 0.00328 0.00000 0.00000 0.00000 0.00000 0.00328 D106 -3.14003 -0.00000 0.00000 0.00000 0.00000 -3.14003 D107 3.14146 0.00000 0.00000 0.00000 0.00000 3.14146 D108 -0.00185 0.00000 0.00000 0.00000 0.00000 -0.00185 D109 0.00090 0.00000 0.00000 -0.00000 -0.00000 0.00090 D110 3.14146 -0.00000 0.00000 -0.00000 -0.00000 3.14146 D111 -3.13897 0.00000 0.00000 0.00000 0.00000 -3.13897 D112 0.00159 -0.00000 0.00000 -0.00000 -0.00000 0.00159 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000072 0.000006 NO RMS Displacement 0.000012 0.000004 NO Predicted change in Energy=-3.571181D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.698686 5.255591 7.297047 2 9 0 -1.098357 8.020912 3.889332 3 9 0 3.916402 9.708263 4.006317 4 8 0 3.114785 5.639107 4.848432 5 1 0 3.293403 5.419491 3.912384 6 7 0 5.245565 7.458525 0.932333 7 7 0 4.379129 6.034016 2.446587 8 7 0 4.970313 7.082077 3.068836 9 7 0 2.057564 7.509873 8.469819 10 7 0 -0.507786 9.397721 15.390435 11 6 0 4.568097 6.309418 1.168425 12 6 0 5.475844 7.918174 2.150780 13 6 0 4.955349 7.170345 4.518970 14 6 0 3.553396 6.928320 5.047687 15 6 0 2.441494 8.032679 4.942345 16 6 0 1.081360 7.560705 4.600134 17 6 0 0.136003 8.437708 4.212894 18 6 0 0.376396 9.857424 4.376454 19 6 0 1.664979 10.258643 4.339146 20 6 0 2.680476 9.398545 4.454197 21 6 0 3.101107 7.551014 6.299584 22 6 0 2.320493 6.882245 7.360419 23 6 0 1.044260 5.475794 8.866504 24 6 0 1.333896 6.725474 9.339876 25 6 0 0.939469 7.282815 10.648337 26 6 0 0.403414 6.470791 11.655542 27 6 0 0.027342 7.009769 12.875247 28 6 0 0.189710 8.380499 13.107013 29 6 0 0.730813 9.201259 12.111621 30 6 0 1.101344 8.651357 10.894465 31 6 0 -0.196033 8.943303 14.369930 32 1 0 4.204363 5.657455 0.387733 33 1 0 5.989700 8.831444 2.410294 34 1 0 0.851254 6.506425 4.679776 35 1 0 -0.454203 10.488485 4.687265 36 1 0 3.741255 8.326363 6.707726 37 1 0 0.481685 4.685450 9.341300 38 1 0 0.286211 5.404474 11.497245 39 1 0 -0.385506 6.374025 13.650080 40 1 0 0.857165 10.262474 12.293481 41 1 0 1.520924 9.280581 10.118799 42 1 0 5.341397 8.145025 4.803974 43 1 0 5.601839 6.391940 4.932237 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.204130 0.000000 3 F 5.964349 5.292320 0.000000 4 O 2.854494 4.933906 4.231995 0.000000 5 H 3.745121 5.104457 4.334803 0.977917 0.000000 6 N 7.612021 7.021786 4.034523 4.815220 4.104790 7 N 5.596220 6.002676 4.018329 2.742878 1.924838 8 N 5.649545 6.195432 2.981015 2.948238 2.507547 9 N 2.566316 5.585862 5.311407 4.210930 5.164031 10 N 9.355677 11.598264 12.217529 11.763674 12.728747 11 C 6.848655 6.514695 4.475543 4.012965 3.153748 12 C 6.916671 6.800974 3.013187 4.248068 3.756290 13 C 4.689333 6.145507 2.789848 2.416798 2.489076 14 C 3.361189 4.916741 2.990704 1.376282 1.906063 15 C 3.715993 3.693172 2.420555 2.488237 2.935186 16 C 3.601109 2.338417 3.605841 2.808737 3.154509 17 C 4.698920 1.342407 3.993545 4.136329 4.378255 18 C 5.608492 2.405194 3.562428 5.051310 5.330998 19 C 5.812130 3.584104 2.341496 4.868411 5.123601 20 C 5.119549 4.061591 1.350569 3.804921 4.062280 21 C 2.868917 4.864732 3.252307 2.400296 3.206103 22 C 1.742603 5.003353 4.667259 2.913138 3.869774 23 C 1.714631 5.986707 7.055807 4.523123 5.441059 24 C 2.542986 6.107572 6.634246 4.952255 5.916327 25 C 3.989636 7.098005 7.672116 6.408797 7.374690 26 C 4.706477 8.060534 9.018479 7.374279 8.331493 27 C 6.081682 9.112424 10.053088 8.708662 9.671043 28 C 6.767405 9.314186 9.923399 9.180166 10.146018 29 C 6.299619 8.505593 8.723587 8.433633 9.385954 30 C 4.982917 7.369398 7.515862 7.048554 7.999971 31 C 8.198467 10.559731 11.175946 10.608400 11.573836 32 H 7.360606 6.779820 5.439312 4.591879 3.648237 33 H 7.421582 7.285950 2.759468 4.939703 4.600838 34 H 3.022058 2.592191 4.483352 2.429867 2.781081 35 H 6.231299 2.672180 4.491618 6.023298 6.351354 36 H 3.734840 5.608787 3.039397 3.327279 4.057637 37 H 2.446451 6.583752 8.092464 5.294198 6.157735 38 H 4.433837 8.163523 9.370960 7.229287 8.159261 39 H 6.779070 9.924344 11.073650 9.500587 10.453145 40 H 7.123299 8.915065 8.851167 9.049924 9.981610 41 H 4.918783 6.874129 6.579032 6.601325 7.521256 42 H 5.275754 6.505567 2.260659 3.352522 3.523882 43 H 4.703000 6.973795 3.833539 2.599850 2.704558 6 7 8 9 10 6 N 0.000000 7 N 2.252311 0.000000 8 N 2.186807 1.354668 0.000000 9 N 8.184112 6.621718 6.151238 0.000000 10 N 15.681143 14.238667 13.681870 7.618393 0.000000 11 C 1.354677 1.321081 2.090537 7.813720 15.413234 12 C 1.322467 2.200077 1.340690 7.195944 14.604155 13 C 3.609881 2.432703 1.452894 4.911379 12.369147 14 C 4.481149 2.871817 2.438677 3.779776 11.382600 15 C 4.926730 3.738702 3.287644 3.586614 10.941854 16 C 5.550118 4.224194 4.206888 3.991243 11.060317 17 C 6.150488 5.186684 5.149481 4.761795 11.237149 18 C 6.428491 5.862141 5.524173 5.009287 11.058973 19 C 5.680461 5.366178 4.757047 4.977180 11.295711 20 C 4.769370 4.270360 3.539577 4.481107 11.391502 21 C 5.780540 4.333614 3.761856 2.408443 9.953793 22 C 7.085791 5.394740 5.047688 1.301468 8.877383 23 C 9.194197 7.255914 7.183800 2.306865 7.768657 24 C 9.301898 7.567628 7.257866 1.376944 6.866000 25 C 10.628927 8.981062 8.587015 2.459194 5.390256 26 C 11.807171 10.040017 9.744832 3.736942 4.831834 27 C 13.040876 11.342271 10.981980 4.876444 3.509251 28 C 13.214936 11.691958 11.193974 5.074488 2.595237 29 C 12.181814 10.805300 10.209615 4.228921 3.510463 30 C 10.855482 9.431913 8.869725 2.845391 4.833229 31 C 14.573420 13.098174 12.564633 6.476475 1.159791 32 H 2.150476 2.100290 3.131220 8.565063 16.164003 33 H 2.150119 3.228136 2.129111 7.343438 14.526598 34 H 5.853187 4.201929 4.460173 4.102014 11.176975 35 H 7.467767 6.944353 6.606686 5.430361 10.758740 36 H 6.030859 4.880476 4.037369 2.570300 9.725821 37 H 10.054612 8.034038 8.076843 3.349663 7.731532 38 H 11.850388 9.953025 9.787401 4.090930 5.633239 39 H 13.950850 12.179311 11.880608 5.838994 3.490920 40 H 12.497835 11.280311 10.589003 4.861909 3.493138 41 H 10.078889 8.807517 8.150685 2.478411 5.649737 42 H 3.933202 3.307506 2.068397 4.962398 12.159578 43 H 4.154969 2.793132 2.085036 5.130901 12.479428 11 12 13 14 15 11 C 0.000000 12 C 2.092157 0.000000 13 C 3.480993 2.537417 0.000000 14 C 4.057257 3.614926 1.517758 0.000000 15 C 4.662032 4.124710 2.691158 1.570678 0.000000 16 C 5.049720 5.043670 3.894452 2.590594 1.479808 17 C 5.782894 5.747707 4.992593 3.828016 2.451823 18 C 6.360043 5.892257 5.311075 4.373046 2.813282 19 C 5.837632 4.978899 4.516244 3.893482 2.433464 20 C 4.888979 3.912968 3.184984 2.686305 1.470031 21 C 5.479271 4.794451 2.598790 1.469544 1.584041 22 C 6.612159 6.178166 3.885782 2.621241 2.680526 23 C 8.507219 8.408633 6.088446 4.794680 4.887632 24 C 8.798055 8.382205 6.045987 4.836343 4.719516 25 C 10.197214 9.653542 7.328648 6.190764 5.947833 26 C 11.284957 10.870372 8.493536 7.334540 7.187509 27 C 12.576114 12.063399 9.702496 8.585476 8.354963 28 C 12.883692 12.173578 9.895972 8.853019 8.476633 29 C 11.951612 11.107654 8.922985 7.939294 7.462608 30 C 10.587677 9.804379 7.595636 6.570101 6.132413 31 C 14.279847 13.510319 11.257066 10.248053 9.831843 32 H 1.080203 3.136216 4.463175 4.873810 5.430827 33 H 3.150208 1.079563 2.876742 4.063656 4.431599 34 H 5.116964 5.456711 4.160558 2.759515 2.219742 35 H 7.420939 6.943034 6.348357 5.372666 3.805406 36 H 5.952780 4.892973 2.757002 2.178427 2.211832 37 H 9.280729 9.332508 7.031589 5.735938 5.864776 38 H 11.217753 10.982140 8.579946 7.388735 7.383726 39 H 13.428853 12.998990 10.608300 9.477519 9.304177 40 H 12.375966 11.388693 9.316620 8.419488 7.843550 41 H 9.910715 8.999271 6.899743 5.948130 5.403738 42 H 4.145439 2.666267 1.086398 2.176399 2.905375 43 H 3.904064 3.175180 1.093001 2.120648 3.560885 16 17 18 19 20 16 C 0.000000 17 C 1.346399 0.000000 18 C 2.412867 1.449184 0.000000 19 C 2.772652 2.381074 1.350117 0.000000 20 C 2.440517 2.730526 2.350616 1.335754 0.000000 21 C 2.639622 3.732606 4.054875 3.638274 2.644949 22 C 3.100795 4.135018 4.640609 4.577975 3.861021 23 C 4.748699 5.590523 6.309142 6.614976 6.126470 24 C 4.819392 5.536482 5.946551 6.131900 5.729611 25 C 6.056247 6.587433 6.803101 7.013403 6.773093 26 C 7.171215 7.702811 8.028396 8.334809 8.100379 27 C 8.360143 8.779931 8.969976 9.279120 9.146555 28 C 8.592677 8.894465 8.856569 9.087317 9.061542 29 C 7.696541 7.957807 7.771034 7.899500 7.904191 30 C 6.388155 6.754326 6.668179 6.772980 6.673005 31 C 9.949484 10.175031 10.051510 10.286405 10.334569 32 H 5.578514 6.238045 6.942835 6.575186 5.731851 33 H 5.522859 6.137602 6.035528 4.945764 3.930663 34 H 1.082034 2.111733 3.398041 3.854519 3.429475 35 H 3.307181 2.186106 1.088457 2.159849 3.326936 36 H 3.478968 4.385707 4.370498 3.695241 2.711683 37 H 5.577218 6.363921 7.170083 7.581703 7.136646 38 H 7.269920 7.892075 8.398962 8.757988 8.443319 39 H 9.244536 9.674257 9.935528 10.295060 10.154419 40 H 8.157047 8.315391 7.941947 7.995250 8.094764 41 H 5.797142 6.124390 5.883640 5.863595 5.783268 42 H 4.304752 5.247014 5.269375 4.266087 2.962121 43 H 4.680921 5.880304 6.294737 5.549956 4.219307 21 22 23 24 25 21 C 0.000000 22 C 1.477153 0.000000 23 C 3.889246 2.423874 0.000000 24 C 3.612191 2.217250 1.367359 0.000000 25 C 4.863771 3.588606 2.539929 1.475897 0.000000 26 C 6.093498 4.721501 3.029759 2.508580 1.400429 27 C 7.278759 5.973955 4.411035 3.779783 2.421912 28 C 7.450192 6.309385 5.210517 4.270783 2.795020 29 C 6.490098 5.520763 4.950568 3.765075 2.421810 30 C 5.130569 4.135887 3.768300 2.485931 1.399889 31 C 8.828368 7.727490 6.621906 5.706215 4.230465 32 H 6.304976 7.325805 9.050348 9.461559 10.889505 33 H 5.010992 6.462677 8.797750 8.609920 9.786135 34 H 2.962564 3.079894 4.316033 4.690144 6.019492 35 H 4.885545 5.277278 6.696156 6.245346 6.910357 36 H 1.085143 2.128391 4.478822 3.909787 4.946454 37 H 4.932024 3.482960 1.080076 2.210874 2.943504 38 H 6.288637 4.841016 2.738708 2.738052 2.162304 39 H 8.220193 6.865898 5.072835 4.653786 3.404691 40 H 6.950834 6.156491 5.889948 4.632648 3.404650 41 H 4.480489 3.741655 4.033839 2.677736 2.146991 42 H 2.758368 4.154020 6.488014 6.216879 7.367289 43 H 3.076808 4.111410 6.090099 6.144417 7.430017 26 27 28 29 30 26 C 0.000000 27 C 1.385499 0.000000 28 C 2.408199 1.399635 0.000000 29 C 2.787589 2.425000 1.399015 0.000000 30 C 2.412719 2.787793 2.408279 1.386057 0.000000 31 C 3.720289 2.454083 1.435446 2.454699 3.721193 32 H 11.919407 13.236853 13.612953 12.730814 11.357094 33 H 11.056848 12.181275 12.176330 11.041213 9.793345 34 H 6.990218 8.252147 8.658412 7.906260 6.579182 35 H 8.089145 8.909344 8.703470 7.627731 6.657635 36 H 6.250217 7.318804 7.318966 6.247422 4.960195 37 H 2.923916 4.254136 5.283865 5.303703 4.304035 38 H 1.084356 2.131403 3.384877 3.871783 3.401476 39 H 2.147077 1.083965 2.156788 3.406799 3.871741 40 H 3.871656 3.406926 2.156191 1.084074 2.147689 41 H 3.391951 3.871096 3.392890 2.145206 1.083341 42 H 8.609920 9.730028 9.774240 8.704872 7.438313 43 H 8.498981 9.723587 10.003622 9.119359 7.804331 31 32 33 34 35 31 C 0.000000 32 H 15.022054 0.000000 33 H 13.465092 4.165620 0.000000 34 H 10.046604 5.512325 6.079465 0.000000 35 H 9.808580 7.970387 7.032373 4.190594 0.000000 36 H 8.636679 6.876035 4.876324 3.972010 5.134093 37 H 6.623876 9.745228 9.775803 5.018200 7.497409 38 H 4.583469 11.782918 11.262619 6.929029 8.530605 39 H 2.674934 14.052410 13.153515 9.056128 9.862331 40 H 2.676019 13.196847 11.228007 8.489784 7.721742 41 H 4.597153 10.724809 8.921476 6.142260 5.904382 42 H 11.081872 5.194616 2.573164 4.781403 6.252552 43 H 11.366390 4.810917 3.530129 4.758665 7.315554 36 37 38 39 40 36 H 0.000000 37 H 5.551284 0.000000 38 H 6.588949 2.281075 0.000000 39 H 8.308914 4.708385 2.454778 0.000000 40 H 6.577778 6.321357 4.955820 4.301701 0.000000 41 H 4.180409 4.774908 4.295211 4.955047 2.476678 42 H 2.493513 7.494850 8.824137 10.685852 8.982463 43 H 3.218093 6.969069 8.504723 10.575888 9.575013 41 42 43 41 H 0.000000 42 H 6.643256 0.000000 43 H 7.204063 1.776959 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3249931 0.0642614 0.0618947 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.0094526070 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2862.9753315069 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ 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-94797.chk" B after Tr= 0.000014 -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= 36561243. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1807. Iteration 1 A*A^-1 deviation from orthogonality is 2.28D-15 for 1226 241. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 1807. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3180 1124. Error on total polarization charges = 0.00838 SCF Done: E(RwB97XD) = -1754.31092692 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 0.000001528 -0.000000295 0.000000115 2 9 0.000000005 -0.000002406 -0.000000169 3 9 -0.000001272 0.000001059 0.000000028 4 8 0.000001393 0.000000571 0.000000115 5 1 0.000001666 0.000000631 0.000000208 6 7 0.000000287 0.000001930 0.000000164 7 7 0.000001470 0.000001214 0.000000180 8 7 0.000000593 0.000001779 0.000000165 9 7 0.000000016 0.000000068 0.000000081 10 7 -0.000001594 -0.000001389 -0.000000106 11 6 0.000001146 0.000001266 0.000000186 12 6 -0.000000213 0.000002143 0.000000108 13 6 0.000000416 0.000001835 0.000000027 14 6 0.000000647 0.000000750 0.000000133 15 6 -0.000000179 0.000000207 0.000000054 16 6 0.000000120 -0.000000944 0.000000020 17 6 -0.000000827 -0.000001478 -0.000000239 18 6 -0.000001355 -0.000001390 -0.000000261 19 6 -0.000001649 -0.000000669 -0.000000182 20 6 -0.000001368 0.000000394 -0.000000078 21 6 0.000000118 0.000000642 -0.000000016 22 6 0.000000430 0.000000097 0.000000014 23 6 0.000001372 -0.000000666 0.000000060 24 6 0.000000474 -0.000000540 0.000000002 25 6 0.000000040 -0.000000684 -0.000000067 26 6 0.000000531 -0.000000988 0.000000023 27 6 0.000000157 -0.000001100 -0.000000034 28 6 -0.000000824 -0.000000997 0.000000002 29 6 -0.000001351 -0.000000764 -0.000000094 30 6 -0.000000911 -0.000000447 -0.000000073 31 6 -0.000001220 -0.000001352 -0.000000476 32 1 0.000001652 0.000001045 0.000000188 33 1 -0.000000717 0.000002440 0.000000098 34 1 0.000000836 -0.000001129 0.000000029 35 1 -0.000001970 -0.000001941 -0.000000315 36 1 -0.000000498 0.000001101 0.000000037 37 1 0.000001953 -0.000001009 0.000000081 38 1 0.000001324 -0.000001053 0.000000034 39 1 0.000000581 -0.000001412 -0.000000071 40 1 -0.000002069 -0.000000634 -0.000000209 41 1 -0.000001316 -0.000000276 -0.000000118 42 1 -0.000000291 0.000002095 0.000000115 43 1 0.000000869 0.000002296 0.000000241 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002440 RMS 0.000000968 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000346 RMS 0.000000093 Search for a local minimum. Step number 115 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 16 17 18 19 20 21 115 DE= 5.50D-11 DEPred=-3.57D-12 R=-1.54D+01 Trust test=-1.54D+01 RLast= 5.24D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 -1 -1 0 -1 0 0 0 0 -1 -1 0 -1 -1 0 ITU= -1 0 -1 -1 -1 -1 0 0 0 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 ITU= -1 -1 0 0 -1 0 -1 -1 0 0 0 -1 0 -1 0 -1 -1 0 -1 0 ITU= -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 ITU= -1 -1 -1 -1 0 -1 -1 0 -1 -1 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00180 0.00219 0.00436 0.00991 0.01156 Eigenvalues --- 0.01270 0.01560 0.01592 0.01695 0.01817 Eigenvalues --- 0.01867 0.01971 0.01990 0.02053 0.02103 Eigenvalues --- 0.02116 0.02148 0.02159 0.02166 0.02198 Eigenvalues --- 0.02213 0.02226 0.02256 0.02276 0.02398 Eigenvalues --- 0.02468 0.02526 0.02540 0.02602 0.02746 Eigenvalues --- 0.03349 0.03559 0.05029 0.05362 0.05661 Eigenvalues --- 0.05823 0.06282 0.06578 0.07282 0.07341 Eigenvalues --- 0.07943 0.08265 0.09231 0.10429 0.12317 Eigenvalues --- 0.13089 0.15050 0.15857 0.15910 0.15963 Eigenvalues --- 0.15991 0.16001 0.16009 0.16033 0.16129 Eigenvalues --- 0.16747 0.17796 0.19293 0.20591 0.20844 Eigenvalues --- 0.22018 0.22698 0.22858 0.23012 0.23848 Eigenvalues --- 0.24031 0.24301 0.24635 0.24741 0.25017 Eigenvalues --- 0.25124 0.25491 0.25728 0.26028 0.28254 Eigenvalues --- 0.29656 0.29878 0.30494 0.30897 0.32483 Eigenvalues --- 0.33234 0.34061 0.34407 0.34860 0.35007 Eigenvalues --- 0.35157 0.35198 0.35288 0.35390 0.35418 Eigenvalues --- 0.35445 0.35471 0.35621 0.35698 0.35792 Eigenvalues --- 0.36005 0.36228 0.36941 0.40663 0.42157 Eigenvalues --- 0.42441 0.42619 0.44216 0.45840 0.46633 Eigenvalues --- 0.46756 0.47877 0.48264 0.49137 0.50490 Eigenvalues --- 0.51268 0.51410 0.52024 0.52739 0.53470 Eigenvalues --- 0.55111 0.56086 0.56839 0.58173 0.61257 Eigenvalues --- 0.64740 0.68141 1.28561 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 115 114 113 112 111 110 109 108 107 106 RFO step: Lambda=-1.95825407D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.10564 0.89436 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001081 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29304 0.00000 0.00000 -0.00000 0.00000 3.29304 R2 3.24018 0.00000 -0.00000 0.00000 -0.00000 3.24018 R3 2.53678 -0.00000 -0.00000 0.00000 -0.00000 2.53678 R4 2.55221 0.00000 0.00000 -0.00000 0.00000 2.55221 R5 1.84800 -0.00000 0.00000 -0.00000 0.00000 1.84800 R6 2.60080 -0.00000 -0.00000 0.00000 -0.00000 2.60080 R7 2.55997 0.00000 0.00000 -0.00000 0.00000 2.55997 R8 2.49910 -0.00000 -0.00000 -0.00000 -0.00000 2.49910 R9 2.55995 0.00000 0.00000 0.00000 0.00000 2.55995 R10 2.49648 -0.00000 -0.00000 -0.00000 -0.00000 2.49648 R11 2.53354 -0.00000 0.00000 0.00000 0.00000 2.53354 R12 2.74557 -0.00000 -0.00000 0.00000 -0.00000 2.74557 R13 2.45942 0.00000 0.00000 0.00000 0.00000 2.45942 R14 2.60205 -0.00000 0.00000 -0.00000 0.00000 2.60205 R15 2.19169 0.00000 0.00000 0.00000 0.00000 2.19169 R16 2.04129 0.00000 0.00000 -0.00000 -0.00000 2.04129 R17 2.04008 -0.00000 -0.00000 0.00000 -0.00000 2.04008 R18 2.86815 0.00000 0.00000 -0.00000 0.00000 2.86815 R19 2.05300 -0.00000 -0.00000 0.00000 -0.00000 2.05300 R20 2.06547 -0.00000 -0.00000 -0.00000 -0.00000 2.06547 R21 2.96815 -0.00000 0.00000 -0.00000 0.00000 2.96815 R22 2.77704 -0.00000 -0.00000 0.00000 -0.00000 2.77704 R23 2.79643 0.00000 -0.00000 -0.00000 -0.00000 2.79643 R24 2.77796 -0.00000 -0.00000 -0.00000 -0.00000 2.77796 R25 2.99340 0.00000 -0.00000 0.00000 0.00000 2.99340 R26 2.54432 0.00000 0.00000 -0.00000 0.00000 2.54433 R27 2.04475 0.00000 0.00000 -0.00000 -0.00000 2.04475 R28 2.73856 -0.00000 -0.00000 0.00000 -0.00000 2.73856 R29 2.55135 -0.00000 0.00000 -0.00000 0.00000 2.55135 R30 2.05688 0.00000 0.00000 -0.00000 0.00000 2.05689 R31 2.52421 -0.00000 0.00000 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-0.00000 -0.00000 0.00000 -0.00000 0.02182 D91 0.00885 -0.00000 -0.00000 0.00000 -0.00000 0.00885 D92 -3.12023 0.00000 0.00000 -0.00000 -0.00000 -3.12023 D93 3.13425 0.00000 0.00000 -0.00000 0.00000 3.13425 D94 -0.00632 0.00000 0.00000 -0.00000 0.00000 -0.00632 D95 -0.00689 0.00000 0.00000 -0.00000 0.00000 -0.00689 D96 3.13573 -0.00000 -0.00000 0.00000 0.00000 3.13573 D97 -0.00478 -0.00000 0.00000 -0.00000 0.00000 -0.00478 D98 -3.14010 0.00000 0.00000 -0.00000 0.00000 -3.14010 D99 3.12451 -0.00000 -0.00000 0.00000 -0.00000 3.12451 D100 -0.01082 -0.00000 -0.00000 0.00000 -0.00000 -0.01082 D101 -0.00135 0.00000 0.00000 -0.00000 0.00000 -0.00135 D102 -3.13954 0.00000 0.00000 -0.00000 0.00000 -3.13954 D103 3.13399 -0.00000 -0.00000 0.00000 0.00000 3.13399 D104 -0.00420 0.00000 0.00000 -0.00000 0.00000 -0.00420 D105 0.00328 -0.00000 -0.00000 0.00000 -0.00000 0.00328 D106 -3.14003 0.00000 -0.00000 0.00000 0.00000 -3.14003 D107 3.14146 -0.00000 -0.00000 0.00000 -0.00000 3.14146 D108 -0.00185 -0.00000 -0.00000 0.00000 -0.00000 -0.00185 D109 0.00090 -0.00000 0.00000 -0.00000 -0.00000 0.00090 D110 3.14146 0.00000 0.00000 -0.00000 0.00000 3.14146 D111 -3.13897 -0.00000 -0.00000 0.00000 -0.00000 -3.13897 D112 0.00159 0.00000 0.00000 -0.00000 0.00000 0.00159 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 0.000011 0.000004 NO Predicted change in Energy=-2.743544D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.698672 5.255597 7.297043 2 9 0 -1.098353 8.020906 3.889307 3 9 0 3.916404 9.708267 4.006327 4 8 0 3.114784 5.639109 4.848434 5 1 0 3.293409 5.419490 3.912388 6 7 0 5.245562 7.458526 0.932337 7 7 0 4.379141 6.034009 2.446594 8 7 0 4.970315 7.082077 3.068842 9 7 0 2.057560 7.509876 8.469820 10 7 0 -0.507767 9.397713 15.390447 11 6 0 4.568106 6.309412 1.168432 12 6 0 5.475837 7.918179 2.150783 13 6 0 4.955348 7.170348 4.518975 14 6 0 3.553394 6.928323 5.047689 15 6 0 2.441491 8.032681 4.942343 16 6 0 1.081360 7.560704 4.600125 17 6 0 0.136004 8.437705 4.212875 18 6 0 0.376394 9.857421 4.376432 19 6 0 1.664976 10.258644 4.339133 20 6 0 2.680473 9.398547 4.454195 21 6 0 3.101101 7.551018 6.299584 22 6 0 2.320485 6.882249 7.360418 23 6 0 1.044248 5.475799 8.866501 24 6 0 1.333890 6.725477 9.339876 25 6 0 0.939468 7.282815 10.648339 26 6 0 0.403411 6.470791 11.655543 27 6 0 0.027343 7.009767 12.875250 28 6 0 0.189720 8.380495 13.107020 29 6 0 0.730825 9.201256 12.111629 30 6 0 1.101350 8.651356 10.894471 31 6 0 -0.196018 8.943297 14.369940 32 1 0 4.204378 5.657443 0.387741 33 1 0 5.989683 8.831454 2.410296 34 1 0 0.851254 6.506424 4.679769 35 1 0 -0.454210 10.488482 4.687234 36 1 0 3.741246 8.326368 6.707727 37 1 0 0.481672 4.685456 9.341296 38 1 0 0.286202 5.404475 11.497242 39 1 0 -0.385506 6.374022 13.650082 40 1 0 0.857182 10.262470 12.293493 41 1 0 1.520932 9.280580 10.118806 42 1 0 5.341395 8.145028 4.803979 43 1 0 5.601837 6.391944 4.932245 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.204128 0.000000 3 F 5.964345 5.292322 0.000000 4 O 2.854494 4.933903 4.231996 0.000000 5 H 3.745121 5.104456 4.334808 0.977917 0.000000 6 N 7.612016 7.021766 4.034527 4.815216 4.104786 7 N 5.596221 6.002676 4.018341 2.742878 1.924838 8 N 5.649545 6.195425 2.981020 2.948237 2.507544 9 N 2.566316 5.585879 5.311403 4.210929 5.164031 10 N 9.355677 11.598302 12.217525 11.763673 12.728748 11 C 6.848653 6.514686 4.475554 4.012963 3.153745 12 C 6.916668 6.800955 3.013186 4.248064 3.756286 13 C 4.689336 6.145505 2.789848 2.416798 2.489074 14 C 3.361190 4.916741 2.990703 1.376282 1.906063 15 C 3.715991 3.693172 2.420555 2.488238 2.935189 16 C 3.601106 2.338417 3.605842 2.808736 3.154511 17 C 4.698918 1.342407 3.993546 4.136327 4.378255 18 C 5.608491 2.405194 3.562428 5.051309 5.330999 19 C 5.812129 3.584104 2.341495 4.868411 5.123604 20 C 5.119546 4.061591 1.350569 3.804921 4.062282 21 C 2.868917 4.864735 3.252303 2.400295 3.206103 22 C 1.742603 5.003360 4.667254 2.913137 3.869774 23 C 1.714631 5.986716 7.055803 4.523123 5.441059 24 C 2.542986 6.107589 6.634241 4.952254 5.916328 25 C 3.989636 7.098029 7.672112 6.408796 7.374691 26 C 4.706477 8.060557 9.018475 7.374278 8.331493 27 C 6.081682 9.112452 10.053084 8.708661 9.671043 28 C 6.767405 9.314219 9.923395 9.180165 10.146019 29 C 6.299619 8.505628 8.723583 8.433632 9.385955 30 C 4.982917 7.369429 7.515858 7.048554 7.999973 31 C 8.198467 10.559767 11.175942 10.608399 11.573837 32 H 7.360604 6.779813 5.439326 4.591877 3.648235 33 H 7.421578 7.285926 2.759457 4.939699 4.600834 34 H 3.022054 2.592191 4.483354 2.429866 2.781083 35 H 6.231299 2.672180 4.491618 6.023298 6.351356 36 H 3.734841 5.608790 3.039390 3.327279 4.057637 37 H 2.446451 6.583759 8.092460 5.294199 6.157736 38 H 4.433837 8.163540 9.370955 7.229286 8.159260 39 H 6.779070 9.924370 11.073646 9.500586 10.453145 40 H 7.123300 8.915104 8.851164 9.049924 9.981612 41 H 4.918784 6.874162 6.579028 6.601325 7.521258 42 H 5.275756 6.505566 2.260656 3.352522 3.523881 43 H 4.703004 6.973793 3.833537 2.599850 2.704554 6 7 8 9 10 6 N 0.000000 7 N 2.252311 0.000000 8 N 2.186807 1.354668 0.000000 9 N 8.184109 6.621720 6.151237 0.000000 10 N 15.681140 14.238669 13.681867 7.618393 0.000000 11 C 1.354677 1.321081 2.090537 7.813720 15.413235 12 C 1.322467 2.200077 1.340690 7.195940 14.604151 13 C 3.609881 2.432702 1.452894 4.911378 12.369142 14 C 4.481146 2.871820 2.438676 3.779776 11.382599 15 C 4.926724 3.738708 3.287644 3.586617 10.941861 16 C 5.550106 4.224199 4.206885 3.991252 11.060334 17 C 6.150471 5.186686 5.149476 4.761809 11.237178 18 C 6.428475 5.862145 5.524169 5.009303 11.059005 19 C 5.680450 5.366184 4.757045 4.977190 11.295731 20 C 4.769365 4.270369 3.539578 4.481110 11.391509 21 C 5.780536 4.333616 3.761856 2.408442 9.953793 22 C 7.085788 5.394742 5.047688 1.301468 8.877383 23 C 9.194193 7.255916 7.183800 2.306865 7.768657 24 C 9.301894 7.567629 7.257866 1.376944 6.866000 25 C 10.628923 8.981063 8.587014 2.459194 5.390256 26 C 11.807167 10.040018 9.744831 3.736942 4.831834 27 C 13.040873 11.342271 10.981978 4.876444 3.509251 28 C 13.214933 11.691960 11.193972 5.074488 2.595237 29 C 12.181811 10.805303 10.209613 4.228921 3.510462 30 C 10.855480 9.431916 8.869724 2.845391 4.833229 31 C 14.573417 13.098176 12.564631 6.476475 1.159791 32 H 2.150476 2.100290 3.131220 8.565064 16.164006 33 H 2.150119 3.228136 2.129111 7.343432 14.526590 34 H 5.853177 4.201932 4.460171 4.102021 11.176990 35 H 7.467749 6.944356 6.606683 5.430381 10.758783 36 H 6.030857 4.880478 4.037370 2.570298 9.725817 37 H 10.054608 8.034039 8.076843 3.349663 7.731532 38 H 11.850383 9.953024 9.787400 4.090930 5.633239 39 H 13.950846 12.179311 11.880606 5.838994 3.490920 40 H 12.497833 11.280314 10.589001 4.861909 3.493138 41 H 10.078887 8.807521 8.150684 2.478411 5.649737 42 H 3.933202 3.307506 2.068397 4.962396 12.159573 43 H 4.154971 2.793127 2.085036 5.130898 12.479419 11 12 13 14 15 11 C 0.000000 12 C 2.092157 0.000000 13 C 3.480992 2.537418 0.000000 14 C 4.057256 3.614922 1.517758 0.000000 15 C 4.662033 4.124702 2.691159 1.570679 0.000000 16 C 5.049718 5.043658 3.894451 2.590593 1.479808 17 C 5.782888 5.747690 4.992591 3.828016 2.451823 18 C 6.360039 5.892240 5.311074 4.373046 2.813283 19 C 5.837632 4.978886 4.516244 3.893483 2.433464 20 C 4.888983 3.912959 3.184984 2.686305 1.470031 21 C 5.479271 4.794447 2.598790 1.469544 1.584042 22 C 6.612158 6.178162 3.885782 2.621241 2.680527 23 C 8.507218 8.408630 6.088446 4.794680 4.887632 24 C 8.798054 8.382202 6.045986 4.836342 4.719519 25 C 10.197214 9.653537 7.328646 6.190764 5.947837 26 C 11.284956 10.870368 8.493534 7.334539 7.187512 27 C 12.576114 12.063394 9.702493 8.585475 8.354968 28 C 12.883693 12.173573 9.895969 8.853018 8.476639 29 C 11.951614 11.107650 8.922981 7.939293 7.462615 30 C 10.587679 9.804374 7.595633 6.570101 6.132420 31 C 14.279848 13.510314 11.257062 10.248052 9.831849 32 H 1.080203 3.136216 4.463174 4.873810 5.430830 33 H 3.150208 1.079563 2.876743 4.063651 4.431587 34 H 5.116961 5.456700 4.160557 2.759515 2.219742 35 H 7.420934 6.943017 6.348358 5.372667 3.805407 36 H 5.952781 4.892970 2.757002 2.178427 2.211831 37 H 9.280727 9.332505 7.031589 5.735938 5.864776 38 H 11.217751 10.982136 8.579944 7.388734 7.383728 39 H 13.428851 12.998985 10.608297 9.477518 9.304181 40 H 12.375969 11.388688 9.316615 8.419487 7.843558 41 H 9.910717 8.999266 6.899740 5.948130 5.403745 42 H 4.145440 2.666268 1.086398 2.176399 2.905376 43 H 3.904062 3.175184 1.093001 2.120648 3.560885 16 17 18 19 20 16 C 0.000000 17 C 1.346399 0.000000 18 C 2.412866 1.449183 0.000000 19 C 2.772653 2.381074 1.350117 0.000000 20 C 2.440517 2.730526 2.350616 1.335754 0.000000 21 C 2.639623 3.732608 4.054878 3.638277 2.644949 22 C 3.100799 4.135024 4.640615 4.577980 3.861021 23 C 4.748702 5.590530 6.309149 6.614980 6.126470 24 C 4.819400 5.536496 5.946566 6.131909 5.729613 25 C 6.056258 6.587452 6.803122 7.013416 6.773097 26 C 7.171224 7.702828 8.028415 8.334821 8.100382 27 C 8.360155 8.779952 8.969999 9.279135 9.146559 28 C 8.592692 8.894491 8.856597 9.087335 9.061549 29 C 7.696557 7.957835 7.771065 7.899520 7.904199 30 C 6.388170 6.754351 6.668207 6.772998 6.673012 31 C 9.949500 10.175059 10.051541 10.286424 10.334576 32 H 5.578514 6.238042 6.942833 6.575189 5.731857 33 H 5.522843 6.137580 6.035505 4.945743 3.930647 34 H 1.082034 2.111733 3.398041 3.854520 3.429475 35 H 3.307181 2.186106 1.088457 2.159849 3.326936 36 H 3.478969 4.385710 4.370503 3.695244 2.711681 37 H 5.577220 6.363926 7.170089 7.581706 7.136646 38 H 7.269926 7.892087 8.398976 8.757996 8.443321 39 H 9.244546 9.674277 9.935549 10.295073 10.154424 40 H 8.157065 8.315422 7.941981 7.995273 8.094773 41 H 5.797158 6.124417 5.883670 5.863615 5.783276 42 H 4.304752 5.247014 5.269376 4.266088 2.962121 43 H 4.680921 5.880303 6.294737 5.549957 4.219308 21 22 23 24 25 21 C 0.000000 22 C 1.477153 0.000000 23 C 3.889246 2.423875 0.000000 24 C 3.612191 2.217250 1.367359 0.000000 25 C 4.863771 3.588606 2.539929 1.475897 0.000000 26 C 6.093498 4.721501 3.029759 2.508580 1.400429 27 C 7.278759 5.973955 4.411035 3.779783 2.421912 28 C 7.450192 6.309385 5.210517 4.270783 2.795019 29 C 6.490098 5.520763 4.950568 3.765075 2.421810 30 C 5.130569 4.135887 3.768300 2.485931 1.399889 31 C 8.828368 7.727490 6.621906 5.706215 4.230465 32 H 6.304976 7.325805 9.050347 9.461559 10.889506 33 H 5.010986 6.462671 8.797746 8.609914 9.786129 34 H 2.962564 3.079896 4.316035 4.690151 6.019502 35 H 4.885550 5.277288 6.696166 6.245365 6.910385 36 H 1.085143 2.128391 4.478822 3.909785 4.946452 37 H 4.932024 3.482960 1.080076 2.210874 2.943504 38 H 6.288637 4.841016 2.738708 2.738052 2.162304 39 H 8.220193 6.865898 5.072835 4.653786 3.404691 40 H 6.950834 6.156491 5.889948 4.632648 3.404650 41 H 4.480489 3.741655 4.033839 2.677736 2.146991 42 H 2.758369 4.154020 6.488015 6.216878 7.367287 43 H 3.076808 4.111410 6.090099 6.144414 7.430012 26 27 28 29 30 26 C 0.000000 27 C 1.385499 0.000000 28 C 2.408199 1.399635 0.000000 29 C 2.787589 2.425000 1.399015 0.000000 30 C 2.412719 2.787793 2.408279 1.386057 0.000000 31 C 3.720289 2.454083 1.435446 2.454699 3.721193 32 H 11.919406 13.236853 13.612955 12.730818 11.357098 33 H 11.056842 12.181269 12.176323 11.041205 9.793338 34 H 6.990226 8.252157 8.658425 7.906274 6.579195 35 H 8.089171 8.909375 8.703508 7.627772 6.657672 36 H 6.250216 7.318802 7.318963 6.247418 4.960191 37 H 2.923916 4.254136 5.283865 5.303704 4.304035 38 H 1.084356 2.131403 3.384877 3.871783 3.401476 39 H 2.147077 1.083965 2.156788 3.406799 3.871741 40 H 3.871656 3.406927 2.156191 1.084074 2.147689 41 H 3.391951 3.871096 3.392890 2.145205 1.083341 42 H 8.609918 9.730025 9.774236 8.704868 7.438309 43 H 8.498976 9.723581 10.003615 9.119351 7.804324 31 32 33 34 35 31 C 0.000000 32 H 15.022057 0.000000 33 H 13.465084 4.165620 0.000000 34 H 10.046618 5.512323 6.079451 0.000000 35 H 9.808621 7.970384 7.032350 4.190594 0.000000 36 H 8.636675 6.876036 4.876319 3.972010 5.134100 37 H 6.623876 9.745227 9.775799 5.018202 7.497418 38 H 4.583469 11.782916 11.262614 6.929034 8.530624 39 H 2.674934 14.052409 13.153509 9.056137 9.862360 40 H 2.676019 13.196852 11.227999 8.489800 7.721788 41 H 4.597153 10.724814 8.921467 6.142274 5.904421 42 H 11.081867 5.194617 2.573165 4.781403 6.252555 43 H 11.366381 4.810914 3.530135 4.758664 7.315556 36 37 38 39 40 36 H 0.000000 37 H 5.551284 0.000000 38 H 6.588949 2.281074 0.000000 39 H 8.308913 4.708385 2.454778 0.000000 40 H 6.577773 6.321357 4.955820 4.301701 0.000000 41 H 4.180404 4.774908 4.295211 4.955047 2.476678 42 H 2.493514 7.494851 8.824136 10.685850 8.982457 43 H 3.218094 6.969070 8.504720 10.575882 9.575004 41 42 43 41 H 0.000000 42 H 6.643252 0.000000 43 H 7.204056 1.776959 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3249927 0.0642614 0.0618947 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.0091426968 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2862.9750216049 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ 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-94797.chk" B after Tr= -0.000009 0.000006 -0.000004 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36561243. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 362. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 2863 1721. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 362. Iteration 1 A^-1*A deviation from orthogonality is 2.32D-15 for 2500 1753. Error on total polarization charges = 0.00838 SCF Done: E(RwB97XD) = -1754.31092692 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 0.000001616 -0.000000318 0.000000122 2 9 -0.000000112 -0.000002421 -0.000000133 3 9 -0.000001373 0.000001044 -0.000000050 4 8 0.000001436 0.000000516 0.000000133 5 1 0.000001628 0.000000644 0.000000181 6 7 0.000000389 0.000001824 0.000000143 7 7 0.000001189 0.000001356 0.000000174 8 7 0.000000563 0.000001743 0.000000151 9 7 -0.000000044 0.000000037 0.000000007 10 7 -0.000001630 -0.000001404 -0.000000231 11 6 0.000001111 0.000001375 0.000000183 12 6 -0.000000008 0.000002014 0.000000110 13 6 0.000000381 0.000001816 0.000000118 14 6 0.000000566 0.000000895 0.000000076 15 6 -0.000000156 0.000000086 0.000000023 16 6 0.000000100 -0.000000878 -0.000000071 17 6 -0.000000612 -0.000001571 -0.000000172 18 6 -0.000001426 -0.000001348 -0.000000189 19 6 -0.000001696 -0.000000579 -0.000000153 20 6 -0.000001213 0.000000338 -0.000000116 21 6 0.000000074 0.000000626 0.000000052 22 6 0.000000459 0.000000119 0.000000034 23 6 0.000001409 -0.000000661 0.000000066 24 6 0.000000482 -0.000000475 0.000000024 25 6 0.000000062 -0.000000649 -0.000000042 26 6 0.000000585 -0.000000968 -0.000000022 27 6 0.000000146 -0.000001194 -0.000000064 28 6 -0.000000817 -0.000001062 -0.000000144 29 6 -0.000001339 -0.000000697 -0.000000178 30 6 -0.000000903 -0.000000538 -0.000000108 31 6 -0.000001276 -0.000001219 -0.000000109 32 1 0.000001606 0.000001080 0.000000186 33 1 -0.000000648 0.000002408 0.000000100 34 1 0.000000840 -0.000001089 0.000000003 35 1 -0.000001939 -0.000001948 -0.000000241 36 1 -0.000000497 0.000001096 0.000000034 37 1 0.000001938 -0.000001035 0.000000086 38 1 0.000001339 -0.000001062 0.000000044 39 1 0.000000561 -0.000001412 -0.000000039 40 1 -0.000002099 -0.000000611 -0.000000197 41 1 -0.000001315 -0.000000275 -0.000000116 42 1 -0.000000292 0.000002108 0.000000107 43 1 0.000000914 0.000002289 0.000000222 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002421 RMS 0.000000962 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 0.000000036 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 21 116 DE= -3.55D-11 DEPred=-2.74D-11 R= 1.29D+00 Trust test= 1.29D+00 RLast= 3.92D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 0 0 0 -1 -1 0 -1 -1 ITU= 0 -1 0 -1 -1 -1 -1 0 0 0 -1 -1 0 -1 -1 0 0 -1 -1 0 ITU= -1 -1 -1 0 0 -1 0 -1 -1 0 0 0 -1 0 -1 0 -1 -1 0 -1 ITU= 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 ITU= 0 -1 -1 -1 -1 0 -1 -1 0 -1 -1 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00181 0.00298 0.00343 0.00978 0.01159 Eigenvalues --- 0.01269 0.01560 0.01588 0.01688 0.01818 Eigenvalues --- 0.01868 0.01970 0.01987 0.02067 0.02102 Eigenvalues --- 0.02111 0.02143 0.02157 0.02165 0.02198 Eigenvalues --- 0.02212 0.02226 0.02256 0.02279 0.02390 Eigenvalues --- 0.02464 0.02530 0.02560 0.02597 0.02859 Eigenvalues --- 0.03225 0.03556 0.05030 0.05363 0.05662 Eigenvalues --- 0.05834 0.06262 0.06563 0.07069 0.07376 Eigenvalues --- 0.07943 0.08262 0.09252 0.10418 0.12288 Eigenvalues --- 0.13222 0.15139 0.15854 0.15905 0.15964 Eigenvalues --- 0.15993 0.16003 0.16011 0.16036 0.16129 Eigenvalues --- 0.16741 0.17764 0.19304 0.20636 0.20837 Eigenvalues --- 0.22016 0.22601 0.22836 0.22950 0.23838 Eigenvalues --- 0.24035 0.24289 0.24617 0.24765 0.25020 Eigenvalues --- 0.25116 0.25539 0.25890 0.26051 0.28220 Eigenvalues --- 0.29580 0.30096 0.30466 0.31084 0.32412 Eigenvalues --- 0.33235 0.33997 0.34414 0.34827 0.35009 Eigenvalues --- 0.35147 0.35210 0.35290 0.35390 0.35417 Eigenvalues --- 0.35445 0.35469 0.35614 0.35705 0.35792 Eigenvalues --- 0.36005 0.36216 0.36880 0.40583 0.42096 Eigenvalues --- 0.42426 0.42605 0.44119 0.45842 0.46637 Eigenvalues --- 0.46811 0.47912 0.48236 0.49081 0.50497 Eigenvalues --- 0.51266 0.51491 0.52043 0.52735 0.53351 Eigenvalues --- 0.55085 0.56181 0.56835 0.58174 0.61244 Eigenvalues --- 0.64731 0.68062 1.28553 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 116 115 114 113 112 111 110 109 108 107 RFO step: Lambda=-2.83435113D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.73914 0.26086 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000318 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29304 0.00000 -0.00000 0.00000 0.00000 3.29304 R2 3.24018 -0.00000 0.00000 -0.00000 -0.00000 3.24018 R3 2.53678 -0.00000 0.00000 -0.00000 -0.00000 2.53678 R4 2.55221 -0.00000 -0.00000 0.00000 -0.00000 2.55221 R5 1.84800 -0.00000 -0.00000 -0.00000 -0.00000 1.84800 R6 2.60080 0.00000 0.00000 0.00000 0.00000 2.60080 R7 2.55997 0.00000 -0.00000 0.00000 -0.00000 2.55997 R8 2.49910 -0.00000 0.00000 -0.00000 -0.00000 2.49910 R9 2.55995 -0.00000 -0.00000 -0.00000 -0.00000 2.55995 R10 2.49648 0.00000 0.00000 0.00000 0.00000 2.49648 R11 2.53354 -0.00000 -0.00000 -0.00000 -0.00000 2.53354 R12 2.74557 -0.00000 0.00000 -0.00000 0.00000 2.74557 R13 2.45942 0.00000 -0.00000 0.00000 0.00000 2.45942 R14 2.60205 0.00000 -0.00000 0.00000 0.00000 2.60205 R15 2.19169 -0.00000 -0.00000 0.00000 -0.00000 2.19169 R16 2.04129 0.00000 0.00000 0.00000 0.00000 2.04129 R17 2.04008 0.00000 0.00000 0.00000 0.00000 2.04008 R18 2.86815 0.00000 -0.00000 0.00000 -0.00000 2.86815 R19 2.05300 0.00000 0.00000 0.00000 0.00000 2.05300 R20 2.06547 0.00000 0.00000 0.00000 0.00000 2.06547 R21 2.96815 0.00000 -0.00000 0.00000 -0.00000 2.96815 R22 2.77704 0.00000 0.00000 0.00000 0.00000 2.77704 R23 2.79643 0.00000 0.00000 0.00000 0.00000 2.79643 R24 2.77796 0.00000 0.00000 0.00000 0.00000 2.77796 R25 2.99340 -0.00000 -0.00000 -0.00000 -0.00000 2.99340 R26 2.54433 0.00000 -0.00000 0.00000 0.00000 2.54433 R27 2.04475 0.00000 0.00000 0.00000 0.00000 2.04475 R28 2.73856 0.00000 0.00000 -0.00000 -0.00000 2.73856 R29 2.55135 -0.00000 -0.00000 0.00000 -0.00000 2.55135 R30 2.05689 0.00000 -0.00000 0.00000 0.00000 2.05689 R31 2.52421 -0.00000 -0.00000 -0.00000 -0.00000 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0.00000 0.00000 0.00090 D110 3.14146 -0.00000 -0.00000 0.00000 0.00000 3.14146 D111 -3.13897 0.00000 0.00000 0.00000 0.00000 -3.13897 D112 0.00159 -0.00000 -0.00000 0.00000 0.00000 0.00159 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000016 0.000006 NO RMS Displacement 0.000003 0.000004 YES Predicted change in Energy=-3.327212D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.698677 5.255595 7.297045 2 9 0 -1.098353 8.020906 3.889308 3 9 0 3.916405 9.708265 4.006326 4 8 0 3.114783 5.639109 4.848434 5 1 0 3.293406 5.419491 3.912387 6 7 0 5.245563 7.458527 0.932337 7 7 0 4.379135 6.034013 2.446592 8 7 0 4.970314 7.082077 3.068841 9 7 0 2.057560 7.509876 8.469820 10 7 0 -0.507771 9.397715 15.390445 11 6 0 4.568101 6.309416 1.168430 12 6 0 5.475840 7.918177 2.150784 13 6 0 4.955348 7.170346 4.518974 14 6 0 3.553394 6.928322 5.047689 15 6 0 2.441492 8.032680 4.942344 16 6 0 1.081360 7.560704 4.600126 17 6 0 0.136005 8.437705 4.212876 18 6 0 0.376395 9.857421 4.376432 19 6 0 1.664978 10.258643 4.339132 20 6 0 2.680474 9.398546 4.454194 21 6 0 3.101102 7.551017 6.299584 22 6 0 2.320486 6.882248 7.360419 23 6 0 1.044252 5.475797 8.866503 24 6 0 1.333892 6.725476 9.339876 25 6 0 0.939469 7.282815 10.648340 26 6 0 0.403412 6.470791 11.655544 27 6 0 0.027344 7.009767 12.875251 28 6 0 0.189718 8.380496 13.107019 29 6 0 0.730821 9.201256 12.111628 30 6 0 1.101348 8.651356 10.894470 31 6 0 -0.196022 8.943298 14.369938 32 1 0 4.204369 5.657451 0.387739 33 1 0 5.989691 8.831450 2.410298 34 1 0 0.851254 6.506425 4.679772 35 1 0 -0.454208 10.488483 4.687233 36 1 0 3.741248 8.326367 6.707727 37 1 0 0.481677 4.685454 9.341299 38 1 0 0.286206 5.404474 11.497244 39 1 0 -0.385504 6.374022 13.650083 40 1 0 0.857177 10.262471 12.293491 41 1 0 1.520929 9.280580 10.118805 42 1 0 5.341396 8.145026 4.803979 43 1 0 5.601836 6.391941 4.932243 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.204132 0.000000 3 F 5.964346 5.292322 0.000000 4 O 2.854494 4.933903 4.231995 0.000000 5 H 3.745121 5.104453 4.334806 0.977917 0.000000 6 N 7.612018 7.021767 4.034525 4.815218 4.104788 7 N 5.596220 6.002670 4.018335 2.742878 1.924838 8 N 5.649545 6.195424 2.981018 2.948238 2.507545 9 N 2.566316 5.585878 5.311403 4.210929 5.164031 10 N 9.355677 11.598299 12.217526 11.763673 12.728748 11 C 6.848653 6.514681 4.475549 4.012964 3.153746 12 C 6.916669 6.800958 3.013186 4.248066 3.756288 13 C 4.689334 6.145504 2.789847 2.416798 2.489075 14 C 3.361189 4.916740 2.990702 1.376282 1.906063 15 C 3.715992 3.693172 2.420554 2.488238 2.935188 16 C 3.601108 2.338417 3.605842 2.808736 3.154509 17 C 4.698922 1.342407 3.993547 4.136327 4.378252 18 C 5.608495 2.405194 3.562429 5.051309 5.330996 19 C 5.812132 3.584104 2.341495 4.868411 5.123601 20 C 5.119548 4.061591 1.350569 3.804921 4.062280 21 C 2.868917 4.864735 3.252303 2.400295 3.206103 22 C 1.742603 5.003360 4.667255 2.913137 3.869774 23 C 1.714631 5.986719 7.055804 4.523123 5.441059 24 C 2.542986 6.107589 6.634242 4.952254 5.916328 25 C 3.989636 7.098028 7.672112 6.408796 7.374690 26 C 4.706477 8.060557 9.018475 7.374277 8.331493 27 C 6.081682 9.112451 10.053085 8.708661 9.671043 28 C 6.767405 9.314217 9.923396 9.180165 10.146018 29 C 6.299619 8.505625 8.723584 8.433632 9.385954 30 C 4.982917 7.369427 7.515859 7.048554 7.999972 31 C 8.198467 10.559764 11.175942 10.608399 11.573837 32 H 7.360604 6.779806 5.439320 4.591878 3.648236 33 H 7.421579 7.285933 2.759462 4.939701 4.600836 34 H 3.022055 2.592191 4.483354 2.429866 2.781081 35 H 6.231304 2.672180 4.491618 6.023298 6.351353 36 H 3.734840 5.608790 3.039390 3.327279 4.057637 37 H 2.446451 6.583764 8.092461 5.294198 6.157736 38 H 4.433837 8.163541 9.370956 7.229286 8.159260 39 H 6.779070 9.924370 11.073646 9.500586 10.453144 40 H 7.123300 8.915099 8.851165 9.049924 9.981611 41 H 4.918784 6.874158 6.579028 6.601325 7.521257 42 H 5.275755 6.505566 2.260657 3.352522 3.523881 43 H 4.703002 6.973792 3.833537 2.599849 2.704555 6 7 8 9 10 6 N 0.000000 7 N 2.252311 0.000000 8 N 2.186807 1.354668 0.000000 9 N 8.184109 6.621718 6.151237 0.000000 10 N 15.681141 14.238668 13.681868 7.618393 0.000000 11 C 1.354677 1.321081 2.090537 7.813720 15.413234 12 C 1.322467 2.200077 1.340690 7.195941 14.604152 13 C 3.609881 2.432702 1.452894 4.911379 12.369144 14 C 4.481146 2.871818 2.438676 3.779776 11.382599 15 C 4.926725 3.738704 3.287644 3.586616 10.941859 16 C 5.550108 4.224194 4.206885 3.991250 11.060331 17 C 6.150472 5.186680 5.149475 4.761808 11.237175 18 C 6.428474 5.862138 5.524167 5.009303 11.059004 19 C 5.680448 5.366177 4.757043 4.977191 11.295732 20 C 4.769364 4.270363 3.539576 4.481110 11.391509 21 C 5.780537 4.333615 3.761856 2.408443 9.953793 22 C 7.085789 5.394741 5.047688 1.301468 8.877383 23 C 9.194194 7.255915 7.183800 2.306865 7.768657 24 C 9.301895 7.567628 7.257866 1.376944 6.866000 25 C 10.628924 8.981062 8.587014 2.459194 5.390256 26 C 11.807168 10.040017 9.744831 3.736942 4.831834 27 C 13.040874 11.342271 10.981979 4.876444 3.509251 28 C 13.214934 11.691959 11.193972 5.074488 2.595237 29 C 12.181812 10.805301 10.209614 4.228921 3.510462 30 C 10.855480 9.431915 8.869724 2.845391 4.833229 31 C 14.573418 13.098175 12.564632 6.476475 1.159791 32 H 2.150476 2.100290 3.131220 8.565063 16.164004 33 H 2.150119 3.228136 2.129111 7.343434 14.526593 34 H 5.853180 4.201929 4.460172 4.102018 11.176986 35 H 7.467748 6.944349 6.606681 5.430382 10.758782 36 H 6.030857 4.880477 4.037369 2.570299 9.725818 37 H 10.054610 8.034038 8.076843 3.349663 7.731532 38 H 11.850384 9.953024 9.787400 4.090930 5.633239 39 H 13.950847 12.179310 11.880606 5.838994 3.490920 40 H 12.497833 11.280313 10.589002 4.861909 3.493138 41 H 10.078887 8.807519 8.150685 2.478411 5.649737 42 H 3.933202 3.307506 2.068397 4.962397 12.159574 43 H 4.154971 2.793129 2.085036 5.130899 12.479422 11 12 13 14 15 11 C 0.000000 12 C 2.092157 0.000000 13 C 3.480992 2.537418 0.000000 14 C 4.057256 3.614924 1.517758 0.000000 15 C 4.662031 4.124705 2.691159 1.570679 0.000000 16 C 5.049715 5.043661 3.894451 2.590593 1.479808 17 C 5.782883 5.747693 4.992591 3.828015 2.451823 18 C 6.360032 5.892242 5.311074 4.373046 2.813283 19 C 5.837625 4.978887 4.516244 3.893483 2.433464 20 C 4.888978 3.912961 3.184984 2.686305 1.470031 21 C 5.479270 4.794448 2.598790 1.469544 1.584041 22 C 6.612158 6.178163 3.885782 2.621241 2.680527 23 C 8.507218 8.408631 6.088446 4.794680 4.887633 24 C 8.798054 8.382203 6.045987 4.836343 4.719518 25 C 10.197214 9.653539 7.328647 6.190764 5.947837 26 C 11.284956 10.870369 8.493534 7.334539 7.187512 27 C 12.576113 12.063396 9.702493 8.585475 8.354967 28 C 12.883692 12.173575 9.895970 8.853018 8.476638 29 C 11.951612 11.107651 8.922982 7.939293 7.462614 30 C 10.587678 9.804376 7.595634 6.570101 6.132418 31 C 14.279847 13.510315 11.257063 10.248052 9.831848 32 H 1.080203 3.136216 4.463175 4.873810 5.430827 33 H 3.150208 1.079563 2.876743 4.063653 4.431592 34 H 5.116961 5.456704 4.160557 2.759515 2.219742 35 H 7.420927 6.943019 6.348357 5.372667 3.805407 36 H 5.952780 4.892970 2.757002 2.178427 2.211831 37 H 9.280727 9.332506 7.031588 5.735938 5.864777 38 H 11.217751 10.982137 8.579944 7.388734 7.383728 39 H 13.428851 12.998986 10.608298 9.477518 9.304180 40 H 12.375968 11.388690 9.316617 8.419488 7.843556 41 H 9.910716 8.999268 6.899741 5.948130 5.403743 42 H 4.145439 2.666267 1.086398 2.176399 2.905377 43 H 3.904063 3.175183 1.093001 2.120648 3.560885 16 17 18 19 20 16 C 0.000000 17 C 1.346399 0.000000 18 C 2.412866 1.449183 0.000000 19 C 2.772653 2.381074 1.350117 0.000000 20 C 2.440518 2.730527 2.350616 1.335754 0.000000 21 C 2.639623 3.732609 4.054879 3.638278 2.644949 22 C 3.100798 4.135025 4.640617 4.577981 3.861021 23 C 4.748703 5.590533 6.309152 6.614983 6.126471 24 C 4.819399 5.536497 5.946567 6.131911 5.729614 25 C 6.056257 6.587452 6.803123 7.013417 6.773098 26 C 7.171223 7.702829 8.028417 8.334822 8.100383 27 C 8.360154 8.779952 8.970000 9.279136 9.146560 28 C 8.592690 8.894490 8.856597 9.087336 9.061549 29 C 7.696554 7.957833 7.771064 7.899520 7.904199 30 C 6.388168 6.754350 6.668206 6.772999 6.673012 31 C 9.949497 10.175057 10.051540 10.286425 10.334576 32 H 5.578510 6.238035 6.942824 6.575180 5.731851 33 H 5.522849 6.137586 6.035511 4.945748 3.930652 34 H 1.082034 2.111733 3.398041 3.854520 3.429475 35 H 3.307181 2.186106 1.088457 2.159849 3.326936 36 H 3.478969 4.385711 4.370504 3.695245 2.711682 37 H 5.577222 6.363930 7.170093 7.581709 7.136648 38 H 7.269926 7.892089 8.398979 8.757999 8.443322 39 H 9.244546 9.674277 9.935551 10.295075 10.154424 40 H 8.157062 8.315419 7.941980 7.995272 8.094773 41 H 5.797155 6.124414 5.883668 5.863615 5.783275 42 H 4.304753 5.247015 5.269377 4.266089 2.962122 43 H 4.680920 5.880302 6.294737 5.549957 4.219308 21 22 23 24 25 21 C 0.000000 22 C 1.477153 0.000000 23 C 3.889246 2.423874 0.000000 24 C 3.612191 2.217250 1.367359 0.000000 25 C 4.863771 3.588606 2.539929 1.475897 0.000000 26 C 6.093498 4.721501 3.029759 2.508580 1.400429 27 C 7.278759 5.973955 4.411035 3.779783 2.421912 28 C 7.450192 6.309385 5.210517 4.270783 2.795019 29 C 6.490098 5.520763 4.950568 3.765075 2.421810 30 C 5.130569 4.135887 3.768300 2.485931 1.399889 31 C 8.828368 7.727490 6.621906 5.706215 4.230465 32 H 6.304975 7.325804 9.050347 9.461558 10.889505 33 H 5.010989 6.462673 8.797747 8.609916 9.786131 34 H 2.962563 3.079895 4.316035 4.690149 6.019499 35 H 4.885551 5.277289 6.696171 6.245367 6.910386 36 H 1.085143 2.128391 4.478822 3.909786 4.946453 37 H 4.932024 3.482960 1.080076 2.210874 2.943504 38 H 6.288637 4.841016 2.738708 2.738052 2.162304 39 H 8.220193 6.865898 5.072835 4.653786 3.404691 40 H 6.950834 6.156491 5.889948 4.632648 3.404650 41 H 4.480489 3.741655 4.033839 2.677736 2.146991 42 H 2.758369 4.154020 6.488014 6.216878 7.367287 43 H 3.076809 4.111411 6.090098 6.144415 7.430013 26 27 28 29 30 26 C 0.000000 27 C 1.385499 0.000000 28 C 2.408199 1.399635 0.000000 29 C 2.787589 2.425000 1.399015 0.000000 30 C 2.412719 2.787793 2.408279 1.386057 0.000000 31 C 3.720289 2.454083 1.435446 2.454699 3.721193 32 H 11.919406 13.236852 13.612953 12.730816 11.357096 33 H 11.056844 12.181271 12.176326 11.041208 9.793341 34 H 6.990224 8.252155 8.658422 7.906270 6.579191 35 H 8.089173 8.909377 8.703508 7.627771 6.657671 36 H 6.250216 7.318802 7.318964 6.247419 4.960193 37 H 2.923916 4.254136 5.283865 5.303704 4.304035 38 H 1.084356 2.131403 3.384877 3.871783 3.401476 39 H 2.147077 1.083965 2.156788 3.406799 3.871741 40 H 3.871656 3.406927 2.156191 1.084074 2.147689 41 H 3.391951 3.871096 3.392890 2.145205 1.083341 42 H 8.609918 9.730025 9.774237 8.704869 7.438310 43 H 8.498977 9.723582 10.003617 9.119354 7.804326 31 32 33 34 35 31 C 0.000000 32 H 15.022055 0.000000 33 H 13.465087 4.165620 0.000000 34 H 10.046614 5.512322 6.079457 0.000000 35 H 9.808621 7.970374 7.032356 4.190594 0.000000 36 H 8.636676 6.876034 4.876321 3.972009 5.134101 37 H 6.623876 9.745227 9.775801 5.018202 7.497424 38 H 4.583469 11.782916 11.262615 6.929033 8.530628 39 H 2.674934 14.052409 13.153511 9.056135 9.862362 40 H 2.676019 13.196849 11.228002 8.489796 7.721785 41 H 4.597153 10.724811 8.921471 6.142270 5.904419 42 H 11.081868 5.194616 2.573165 4.781403 6.252555 43 H 11.366384 4.810915 3.530133 4.758664 7.315556 36 37 38 39 40 36 H 0.000000 37 H 5.551284 0.000000 38 H 6.588949 2.281074 0.000000 39 H 8.308913 4.708385 2.454778 0.000000 40 H 6.577775 6.321357 4.955820 4.301701 0.000000 41 H 4.180406 4.774908 4.295211 4.955047 2.476678 42 H 2.493514 7.494850 8.824135 10.685850 8.982459 43 H 3.218095 6.969068 8.504720 10.575883 9.575007 41 42 43 41 H 0.000000 42 H 6.643254 0.000000 43 H 7.204059 1.776959 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3249928 0.0642614 0.0618947 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.0091851098 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2862.9750640159 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ 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-94797.chk" B after Tr= 0.000004 -0.000002 0.000001 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36561243. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 192. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 2403 405. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 192. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2824 1263. Error on total polarization charges = 0.00838 SCF Done: E(RwB97XD) = -1754.31092692 A.U. after 2 cycles NFock= 2 Conv=0.68D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001553 -0.000000287 0.000000096 2 9 -0.000000137 -0.000002435 -0.000000172 3 9 -0.000001358 0.000001072 -0.000000013 4 8 0.000001453 0.000000549 0.000000141 5 1 0.000001647 0.000000620 0.000000174 6 7 0.000000290 0.000001874 0.000000175 7 7 0.000001403 0.000001175 0.000000160 8 7 0.000000537 0.000001797 0.000000163 9 7 0.000000065 -0.000000021 0.000000035 10 7 -0.000001568 -0.000001448 -0.000000273 11 6 0.000001198 0.000001322 0.000000179 12 6 -0.000000153 0.000002130 0.000000054 13 6 0.000000377 0.000001828 0.000000144 14 6 0.000000520 0.000000847 0.000000111 15 6 -0.000000210 0.000000127 -0.000000031 16 6 0.000000110 -0.000000883 -0.000000043 17 6 -0.000000530 -0.000001594 -0.000000143 18 6 -0.000001460 -0.000001358 -0.000000205 19 6 -0.000001725 -0.000000498 -0.000000151 20 6 -0.000001190 0.000000212 -0.000000079 21 6 0.000000056 0.000000639 0.000000054 22 6 0.000000497 0.000000137 0.000000029 23 6 0.000001367 -0.000000653 0.000000047 24 6 0.000000488 -0.000000454 0.000000031 25 6 0.000000045 -0.000000649 -0.000000035 26 6 0.000000569 -0.000000957 -0.000000073 27 6 0.000000117 -0.000001320 -0.000000093 28 6 -0.000000766 -0.000001105 -0.000000245 29 6 -0.000001247 -0.000000627 -0.000000259 30 6 -0.000000897 -0.000000573 -0.000000121 31 6 -0.000001380 -0.000001090 0.000000142 32 1 0.000001660 0.000001050 0.000000201 33 1 -0.000000715 0.000002435 0.000000103 34 1 0.000000860 -0.000001036 -0.000000009 35 1 -0.000001943 -0.000001944 -0.000000270 36 1 -0.000000521 0.000001086 0.000000026 37 1 0.000001910 -0.000001034 0.000000078 38 1 0.000001302 -0.000001044 0.000000040 39 1 0.000000537 -0.000001410 -0.000000022 40 1 -0.000002072 -0.000000604 -0.000000169 41 1 -0.000001309 -0.000000276 -0.000000099 42 1 -0.000000304 0.000002108 0.000000108 43 1 0.000000921 0.000002293 0.000000214 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002435 RMS 0.000000965 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000327 RMS 0.000000078 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 21 117 DE= -1.55D-11 DEPred=-3.33D-12 R= 4.65D+00 Trust test= 4.65D+00 RLast= 1.43D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 0 0 0 -1 -1 0 -1 ITU= -1 0 -1 0 -1 -1 -1 -1 0 0 0 -1 -1 0 -1 -1 0 0 -1 -1 ITU= 0 -1 -1 -1 0 0 -1 0 -1 -1 0 0 0 -1 0 -1 0 -1 -1 0 ITU= -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 ITU= -1 0 -1 -1 -1 -1 0 -1 -1 0 -1 -1 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00190 0.00208 0.00452 0.00988 0.01155 Eigenvalues --- 0.01272 0.01562 0.01596 0.01687 0.01818 Eigenvalues --- 0.01867 0.01971 0.01985 0.02056 0.02102 Eigenvalues --- 0.02120 0.02149 0.02160 0.02166 0.02198 Eigenvalues --- 0.02213 0.02227 0.02257 0.02278 0.02394 Eigenvalues --- 0.02469 0.02528 0.02541 0.02604 0.02755 Eigenvalues --- 0.03294 0.03550 0.05029 0.05341 0.05683 Eigenvalues --- 0.05835 0.06297 0.06589 0.07317 0.07401 Eigenvalues --- 0.07961 0.08268 0.09229 0.10426 0.12318 Eigenvalues --- 0.13087 0.15082 0.15858 0.15923 0.15962 Eigenvalues --- 0.15994 0.16002 0.16011 0.16030 0.16128 Eigenvalues --- 0.16749 0.17820 0.19297 0.20558 0.20845 Eigenvalues --- 0.22020 0.22701 0.22861 0.22990 0.23853 Eigenvalues --- 0.24030 0.24302 0.24643 0.24763 0.25017 Eigenvalues --- 0.25118 0.25523 0.25694 0.26032 0.28249 Eigenvalues --- 0.29639 0.29949 0.30539 0.30944 0.32480 Eigenvalues --- 0.33255 0.34149 0.34404 0.34865 0.35007 Eigenvalues --- 0.35150 0.35206 0.35289 0.35391 0.35417 Eigenvalues --- 0.35444 0.35470 0.35624 0.35704 0.35792 Eigenvalues --- 0.36005 0.36237 0.36994 0.40507 0.42104 Eigenvalues --- 0.42459 0.42636 0.44394 0.45845 0.46636 Eigenvalues --- 0.46822 0.47885 0.48284 0.49142 0.50480 Eigenvalues --- 0.51274 0.51435 0.52036 0.52745 0.53562 Eigenvalues --- 0.55116 0.56106 0.56865 0.58180 0.61256 Eigenvalues --- 0.64752 0.68325 1.28533 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 117 116 115 114 113 112 111 110 109 108 RFO step: Lambda=-1.44420140D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.29153 0.70847 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000594 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29304 0.00000 -0.00000 -0.00000 -0.00000 3.29304 R2 3.24018 0.00000 0.00000 -0.00000 0.00000 3.24018 R3 2.53678 -0.00000 0.00000 -0.00000 -0.00000 2.53678 R4 2.55221 -0.00000 0.00000 -0.00000 -0.00000 2.55221 R5 1.84800 -0.00000 0.00000 -0.00000 -0.00000 1.84800 R6 2.60080 0.00000 -0.00000 0.00000 0.00000 2.60080 R7 2.55997 0.00000 0.00000 -0.00000 -0.00000 2.55997 R8 2.49910 -0.00000 0.00000 -0.00000 -0.00000 2.49910 R9 2.55995 0.00000 0.00000 -0.00000 0.00000 2.55995 R10 2.49648 -0.00000 -0.00000 0.00000 -0.00000 2.49648 R11 2.53354 0.00000 0.00000 -0.00000 -0.00000 2.53354 R12 2.74557 0.00000 -0.00000 0.00000 0.00000 2.74557 R13 2.45942 -0.00000 -0.00000 0.00000 0.00000 2.45942 R14 2.60205 -0.00000 -0.00000 0.00000 -0.00000 2.60205 R15 2.19169 -0.00000 0.00000 -0.00000 -0.00000 2.19169 R16 2.04129 -0.00000 -0.00000 -0.00000 -0.00000 2.04129 R17 2.04008 -0.00000 -0.00000 0.00000 -0.00000 2.04008 R18 2.86815 -0.00000 0.00000 -0.00000 -0.00000 2.86815 R19 2.05300 0.00000 -0.00000 0.00000 0.00000 2.05300 R20 2.06547 0.00000 -0.00000 -0.00000 -0.00000 2.06547 R21 2.96815 -0.00000 0.00000 -0.00000 -0.00000 2.96815 R22 2.77704 -0.00000 -0.00000 0.00000 0.00000 2.77704 R23 2.79643 0.00000 -0.00000 0.00000 0.00000 2.79643 R24 2.77796 -0.00000 -0.00000 0.00000 0.00000 2.77796 R25 2.99340 0.00000 0.00000 -0.00000 0.00000 2.99340 R26 2.54433 0.00000 -0.00000 -0.00000 -0.00000 2.54433 R27 2.04475 -0.00000 -0.00000 0.00000 -0.00000 2.04475 R28 2.73856 0.00000 0.00000 0.00000 0.00000 2.73856 R29 2.55135 0.00000 0.00000 -0.00000 -0.00000 2.55135 R30 2.05689 0.00000 -0.00000 -0.00000 -0.00000 2.05689 R31 2.52421 -0.00000 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-0.00000 0.00000 -0.00000 0.02182 D91 0.00885 -0.00000 -0.00000 0.00000 -0.00000 0.00885 D92 -3.12023 -0.00000 -0.00000 -0.00000 -0.00000 -3.12023 D93 3.13425 0.00000 0.00000 -0.00000 -0.00000 3.13425 D94 -0.00632 0.00000 0.00000 -0.00000 -0.00000 -0.00632 D95 -0.00689 0.00000 0.00000 -0.00000 0.00000 -0.00689 D96 3.13573 -0.00000 0.00000 0.00000 0.00000 3.13573 D97 -0.00478 -0.00000 0.00000 -0.00000 -0.00000 -0.00478 D98 -3.14010 0.00000 0.00000 -0.00000 -0.00000 -3.14010 D99 3.12451 -0.00000 0.00000 0.00000 0.00000 3.12451 D100 -0.01082 -0.00000 0.00000 0.00000 0.00000 -0.01082 D101 -0.00135 0.00000 0.00000 -0.00000 0.00000 -0.00135 D102 -3.13954 0.00000 0.00000 -0.00000 -0.00000 -3.13954 D103 3.13399 0.00000 0.00000 0.00000 0.00000 3.13399 D104 -0.00420 0.00000 0.00000 -0.00000 0.00000 -0.00420 D105 0.00328 -0.00000 -0.00000 0.00000 0.00000 0.00328 D106 -3.14003 0.00000 -0.00000 0.00000 -0.00000 -3.14003 D107 3.14146 -0.00000 -0.00000 0.00000 0.00000 3.14146 D108 -0.00185 -0.00000 -0.00000 0.00000 0.00000 -0.00185 D109 0.00090 -0.00000 -0.00000 -0.00000 -0.00000 0.00090 D110 3.14146 0.00000 -0.00000 -0.00000 -0.00000 3.14146 D111 -3.13897 -0.00000 -0.00000 0.00000 0.00000 -3.13897 D112 0.00159 0.00000 -0.00000 -0.00000 -0.00000 0.00159 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000028 0.000006 NO RMS Displacement 0.000006 0.000004 NO Predicted change in Energy=-6.041433D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.698671 5.255598 7.297042 2 9 0 -1.098356 8.020902 3.889312 3 9 0 3.916398 9.708266 4.006317 4 8 0 3.114786 5.639109 4.848435 5 1 0 3.293409 5.419490 3.912388 6 7 0 5.245569 7.458525 0.932338 7 7 0 4.379140 6.034012 2.446594 8 7 0 4.970317 7.082078 3.068842 9 7 0 2.057560 7.509876 8.469820 10 7 0 -0.507766 9.397714 15.390446 11 6 0 4.568108 6.309413 1.168431 12 6 0 5.475843 7.918178 2.150784 13 6 0 4.955348 7.170350 4.518975 14 6 0 3.553394 6.928323 5.047688 15 6 0 2.441490 8.032679 4.942341 16 6 0 1.081359 7.560701 4.600124 17 6 0 0.136001 8.437702 4.212879 18 6 0 0.376390 9.857418 4.376439 19 6 0 1.664971 10.258641 4.339136 20 6 0 2.680470 9.398546 4.454192 21 6 0 3.101100 7.551018 6.299583 22 6 0 2.320485 6.882249 7.360417 23 6 0 1.044247 5.475800 8.866500 24 6 0 1.333891 6.725477 9.339875 25 6 0 0.939469 7.282816 10.648339 26 6 0 0.403406 6.470792 11.655541 27 6 0 0.027339 7.009769 12.875248 28 6 0 0.189720 8.380496 13.107020 29 6 0 0.730830 9.201255 12.111631 30 6 0 1.101355 8.651355 10.894473 31 6 0 -0.196018 8.943298 14.369939 32 1 0 4.204379 5.657446 0.387741 33 1 0 5.989693 8.831451 2.410297 34 1 0 0.851255 6.506421 4.679766 35 1 0 -0.454213 10.488478 4.687246 36 1 0 3.741244 8.326370 6.707726 37 1 0 0.481670 4.685457 9.341295 38 1 0 0.286193 5.404477 11.497238 39 1 0 -0.385514 6.374025 13.650079 40 1 0 0.857192 10.262469 12.293496 41 1 0 1.520941 9.280579 10.118809 42 1 0 5.341393 8.145031 4.803979 43 1 0 5.601838 6.391948 4.932246 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.204123 0.000000 3 F 5.964347 5.292320 0.000000 4 O 2.854494 4.933906 4.231996 0.000000 5 H 3.745121 5.104457 4.334805 0.977917 0.000000 6 N 7.612019 7.021777 4.034524 4.815218 4.104788 7 N 5.596221 6.002677 4.018334 2.742878 1.924838 8 N 5.649546 6.195430 2.981018 2.948238 2.507546 9 N 2.566316 5.585876 5.311408 4.210929 5.164031 10 N 9.355677 11.598297 12.217531 11.763673 12.728748 11 C 6.848654 6.514691 4.475547 4.012964 3.153747 12 C 6.916670 6.800966 3.013186 4.248066 3.756288 13 C 4.689336 6.145507 2.789849 2.416798 2.489075 14 C 3.361190 4.916742 2.990704 1.376282 1.906063 15 C 3.715989 3.693172 2.420555 2.488237 2.935187 16 C 3.601103 2.338417 3.605841 2.808737 3.154510 17 C 4.698913 1.342407 3.993545 4.136329 4.378256 18 C 5.608485 2.405194 3.562428 5.051310 5.330999 19 C 5.812124 3.584103 2.341496 4.868411 5.123602 20 C 5.119545 4.061591 1.350569 3.804921 4.062281 21 C 2.868917 4.864733 3.252306 2.400295 3.206103 22 C 1.742603 5.003357 4.667258 2.913137 3.869774 23 C 1.714631 5.986710 7.055806 4.523124 5.441059 24 C 2.542986 6.107585 6.634246 4.952254 5.916328 25 C 3.989636 7.098025 7.672117 6.408796 7.374690 26 C 4.706477 8.060549 9.018479 7.374278 8.331493 27 C 6.081682 9.112444 10.053089 8.708661 9.671043 28 C 6.767405 9.314214 9.923401 9.180166 10.146019 29 C 6.299619 8.505627 8.723589 8.433632 9.385955 30 C 4.982917 7.369429 7.515864 7.048554 7.999972 31 C 8.198467 10.559762 11.175948 10.608399 11.573837 32 H 7.360604 6.779818 5.439317 4.591878 3.648236 33 H 7.421581 7.285940 2.759464 4.939702 4.600836 34 H 3.022053 2.592191 4.483352 2.429867 2.781080 35 H 6.231290 2.672181 4.491618 6.023298 6.351355 36 H 3.734841 5.608788 3.039395 3.327279 4.057637 37 H 2.446451 6.583753 8.092463 5.294199 6.157736 38 H 4.433837 8.163529 9.370960 7.229286 8.159261 39 H 6.779070 9.924360 11.073651 9.500586 10.453145 40 H 7.123300 8.915105 8.851170 9.049924 9.981611 41 H 4.918784 6.874165 6.579034 6.601325 7.521257 42 H 5.275757 6.505567 2.260659 3.352522 3.523882 43 H 4.703006 6.973795 3.833539 2.599850 2.704557 6 7 8 9 10 6 N 0.000000 7 N 2.252311 0.000000 8 N 2.186807 1.354668 0.000000 9 N 8.184111 6.621718 6.151237 0.000000 10 N 15.681142 14.238668 13.681867 7.618393 0.000000 11 C 1.354677 1.321081 2.090537 7.813721 15.413235 12 C 1.322467 2.200077 1.340690 7.195942 14.604152 13 C 3.609881 2.432703 1.452894 4.911377 12.369142 14 C 4.481147 2.871818 2.438676 3.779776 11.382599 15 C 4.926727 3.738704 3.287644 3.586618 10.941862 16 C 5.550112 4.224196 4.206887 3.991253 11.060334 17 C 6.150482 5.186686 5.149480 4.761806 11.237174 18 C 6.428486 5.862145 5.524173 5.009297 11.058997 19 C 5.680458 5.366182 4.757048 4.977187 11.295727 20 C 4.769368 4.270365 3.539578 4.481111 11.391510 21 C 5.780538 4.333615 3.761856 2.408442 9.953793 22 C 7.085790 5.394741 5.047688 1.301468 8.877383 23 C 9.194196 7.255915 7.183801 2.306865 7.768657 24 C 9.301896 7.567628 7.257866 1.376944 6.866000 25 C 10.628925 8.981062 8.587014 2.459193 5.390256 26 C 11.807169 10.040017 9.744832 3.736943 4.831835 27 C 13.040875 11.342271 10.981979 4.876444 3.509251 28 C 13.214935 11.691959 11.193972 5.074488 2.595237 29 C 12.181813 10.805301 10.209613 4.228920 3.510463 30 C 10.855482 9.431915 8.869723 2.845390 4.833229 31 C 14.573419 13.098175 12.564631 6.476475 1.159791 32 H 2.150476 2.100290 3.131220 8.565064 16.164006 33 H 2.150119 3.228136 2.129111 7.343435 14.526593 34 H 5.853180 4.201928 4.460171 4.102024 11.176994 35 H 7.467762 6.944356 6.606687 5.430372 10.758770 36 H 6.030858 4.880477 4.037370 2.570297 9.725816 37 H 10.054611 8.034039 8.076844 3.349663 7.731532 38 H 11.850386 9.953025 9.787401 4.090930 5.633239 39 H 13.950848 12.179311 11.880607 5.838994 3.490920 40 H 12.497834 11.280312 10.589000 4.861908 3.493138 41 H 10.078888 8.807518 8.150683 2.478410 5.649737 42 H 3.933202 3.307506 2.068397 4.962396 12.159571 43 H 4.154970 2.793130 2.085036 5.130896 12.479417 11 12 13 14 15 11 C 0.000000 12 C 2.092157 0.000000 13 C 3.480992 2.537418 0.000000 14 C 4.057256 3.614924 1.517758 0.000000 15 C 4.662032 4.124706 2.691158 1.570678 0.000000 16 C 5.049718 5.043664 3.894452 2.590594 1.479809 17 C 5.782892 5.747700 4.992593 3.828016 2.451824 18 C 6.360044 5.892251 5.311075 4.373046 2.813283 19 C 5.837634 4.978895 4.516244 3.893482 2.433463 20 C 4.888981 3.912964 3.184984 2.686305 1.470031 21 C 5.479271 4.794449 2.598790 1.469544 1.584041 22 C 6.612159 6.178164 3.885782 2.621241 2.680527 23 C 8.507219 8.408632 6.088447 4.794681 4.887632 24 C 8.798055 8.382204 6.045986 4.836343 4.719519 25 C 10.197215 9.653539 7.328645 6.190764 5.947838 26 C 11.284957 10.870370 8.493535 7.334540 7.187512 27 C 12.576114 12.063397 9.702493 8.585476 8.354968 28 C 12.883693 12.173575 9.895968 8.853018 8.476640 29 C 11.951614 11.107651 8.922979 7.939293 7.462617 30 C 10.587679 9.804376 7.595631 6.570100 6.132422 31 C 14.279848 13.510316 11.257061 10.248052 9.831851 32 H 1.080203 3.136216 4.463175 4.873810 5.430828 33 H 3.150208 1.079563 2.876742 4.063653 4.431594 34 H 5.116960 5.456705 4.160557 2.759515 2.219743 35 H 7.420940 6.943029 6.348357 5.372666 3.805406 36 H 5.952781 4.892972 2.757002 2.178427 2.211832 37 H 9.280728 9.332507 7.031590 5.735939 5.864775 38 H 11.217752 10.982139 8.579946 7.388735 7.383728 39 H 13.428852 12.998988 10.608298 9.477519 9.304181 40 H 12.375969 11.388689 9.316612 8.419487 7.843560 41 H 9.910717 8.999267 6.899736 5.948129 5.403748 42 H 4.145439 2.666267 1.086398 2.176399 2.905375 43 H 3.904063 3.175182 1.093001 2.120648 3.560885 16 17 18 19 20 16 C 0.000000 17 C 1.346399 0.000000 18 C 2.412867 1.449184 0.000000 19 C 2.772652 2.381073 1.350116 0.000000 20 C 2.440517 2.730527 2.350616 1.335754 0.000000 21 C 2.639623 3.732607 4.054875 3.638274 2.644949 22 C 3.100798 4.135021 4.640610 4.577975 3.861021 23 C 4.748701 5.590525 6.309141 6.614975 6.126469 24 C 4.819400 5.536492 5.946559 6.131905 5.729613 25 C 6.056258 6.587448 6.803115 7.013411 6.773098 26 C 7.171223 7.702822 8.028405 8.334814 8.100382 27 C 8.360154 8.779946 8.969989 9.279129 9.146559 28 C 8.592692 8.894487 8.856590 9.087331 9.061550 29 C 7.696560 7.957834 7.771060 7.899517 7.904201 30 C 6.388173 6.754351 6.668203 6.772996 6.673013 31 C 9.949501 10.175055 10.051533 10.286420 10.334577 32 H 5.578513 6.238045 6.942837 6.575189 5.731854 33 H 5.522852 6.137593 6.035520 4.945757 3.930657 34 H 1.082034 2.111733 3.398042 3.854519 3.429475 35 H 3.307181 2.186106 1.088457 2.159849 3.326936 36 H 3.478969 4.385708 4.370498 3.695240 2.711682 37 H 5.577218 6.363920 7.170081 7.581700 7.136645 38 H 7.269923 7.892079 8.398965 8.757989 8.443320 39 H 9.244544 9.674269 9.935538 10.295066 10.154423 40 H 8.157069 8.315423 7.941979 7.995271 8.094775 41 H 5.797163 6.124420 5.883669 5.863614 5.783278 42 H 4.304752 5.247015 5.269376 4.266088 2.962121 43 H 4.680921 5.880304 6.294737 5.549956 4.219308 21 22 23 24 25 21 C 0.000000 22 C 1.477153 0.000000 23 C 3.889247 2.423875 0.000000 24 C 3.612191 2.217251 1.367359 0.000000 25 C 4.863770 3.588606 2.539929 1.475897 0.000000 26 C 6.093499 4.721501 3.029759 2.508580 1.400429 27 C 7.278759 5.973955 4.411035 3.779783 2.421913 28 C 7.450192 6.309385 5.210517 4.270783 2.795020 29 C 6.490097 5.520763 4.950568 3.765075 2.421810 30 C 5.130568 4.135887 3.768301 2.485931 1.399889 31 C 8.828368 7.727490 6.621907 5.706215 4.230465 32 H 6.304976 7.325805 9.050347 9.461560 10.889506 33 H 5.010990 6.462675 8.797749 8.609917 9.786132 34 H 2.962565 3.079899 4.316036 4.690154 6.019505 35 H 4.885545 5.277279 6.696155 6.245354 6.910373 36 H 1.085143 2.128391 4.478822 3.909785 4.946452 37 H 4.932024 3.482960 1.080076 2.210874 2.943504 38 H 6.288638 4.841017 2.738707 2.738052 2.162304 39 H 8.220193 6.865898 5.072835 4.653786 3.404691 40 H 6.950833 6.156490 5.889948 4.632648 3.404650 41 H 4.480488 3.741655 4.033839 2.677736 2.146991 42 H 2.758369 4.154020 6.488015 6.216878 7.367286 43 H 3.076808 4.111410 6.090100 6.144413 7.430011 26 27 28 29 30 26 C 0.000000 27 C 1.385499 0.000000 28 C 2.408199 1.399635 0.000000 29 C 2.787589 2.425000 1.399016 0.000000 30 C 2.412719 2.787793 2.408279 1.386057 0.000000 31 C 3.720289 2.454083 1.435446 2.454699 3.721193 32 H 11.919406 13.236853 13.612955 12.730818 11.357098 33 H 11.056846 12.181272 12.176326 11.041208 9.793340 34 H 6.990227 8.252159 8.658429 7.906279 6.579200 35 H 8.089156 8.909360 8.703495 7.627763 6.657663 36 H 6.250216 7.318802 7.318963 6.247416 4.960189 37 H 2.923916 4.254136 5.283865 5.303704 4.304036 38 H 1.084356 2.131403 3.384877 3.871783 3.401476 39 H 2.147077 1.083965 2.156788 3.406799 3.871741 40 H 3.871656 3.406927 2.156191 1.084074 2.147689 41 H 3.391951 3.871096 3.392890 2.145205 1.083341 42 H 8.609919 9.730025 9.774235 8.704865 7.438306 43 H 8.498977 9.723581 10.003613 9.119347 7.804320 31 32 33 34 35 31 C 0.000000 32 H 15.022057 0.000000 33 H 13.465087 4.165620 0.000000 34 H 10.046622 5.512321 6.079457 0.000000 35 H 9.808608 7.970389 7.032365 4.190594 0.000000 36 H 8.636675 6.876035 4.876323 3.972011 5.134093 37 H 6.623876 9.745227 9.775802 5.018202 7.497406 38 H 4.583469 11.782916 11.262618 6.929034 8.530608 39 H 2.674934 14.052409 13.153512 9.056138 9.862343 40 H 2.676020 13.196852 11.228000 8.489806 7.721781 41 H 4.597153 10.724813 8.921469 6.142282 5.904416 42 H 11.081866 5.194616 2.573165 4.781403 6.252553 43 H 11.366379 4.810916 3.530132 4.758665 7.315555 36 37 38 39 40 36 H 0.000000 37 H 5.551284 0.000000 38 H 6.588950 2.281073 0.000000 39 H 8.308914 4.708385 2.454778 0.000000 40 H 6.577770 6.321358 4.955820 4.301701 0.000000 41 H 4.180401 4.774909 4.295211 4.955047 2.476678 42 H 2.493514 7.494851 8.824138 10.685851 8.982453 43 H 3.218094 6.969070 8.504723 10.575883 9.574999 41 42 43 41 H 0.000000 42 H 6.643248 0.000000 43 H 7.204051 1.776959 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3249927 0.0642613 0.0618947 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.0091571533 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2862.9750360598 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ 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-94797.chk" B after Tr= 0.000000 -0.000003 0.000002 Rot= 1.000000 0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36561243. Iteration 1 A*A^-1 deviation from unit magnitude is 4.11D-15 for 2400. Iteration 1 A*A^-1 deviation from orthogonality is 2.06D-15 for 2873 1867. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 2400. Iteration 1 A^-1*A deviation from orthogonality is 2.50D-15 for 2506 1732. Error on total polarization charges = 0.00838 SCF Done: E(RwB97XD) = -1754.31092692 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 0.000001605 -0.000000307 0.000000112 2 9 -0.000000137 -0.000002442 -0.000000176 3 9 -0.000001292 0.000001074 -0.000000001 4 8 0.000001451 0.000000578 0.000000137 5 1 0.000001647 0.000000613 0.000000166 6 7 0.000000314 0.000001876 0.000000129 7 7 0.000001324 0.000001274 0.000000165 8 7 0.000000560 0.000001758 0.000000168 9 7 -0.000000034 0.000000027 -0.000000038 10 7 -0.000001621 -0.000001391 -0.000000156 11 6 0.000001112 0.000001339 0.000000196 12 6 -0.000000060 0.000002051 0.000000124 13 6 0.000000378 0.000001835 0.000000113 14 6 0.000000538 0.000000811 0.000000126 15 6 -0.000000234 0.000000172 -0.000000018 16 6 0.000000132 -0.000000901 0.000000026 17 6 -0.000000533 -0.000001492 -0.000000150 18 6 -0.000001436 -0.000001471 -0.000000232 19 6 -0.000001767 -0.000000444 -0.000000225 20 6 -0.000001240 0.000000185 -0.000000019 21 6 0.000000107 0.000000597 0.000000018 22 6 0.000000448 0.000000143 0.000000055 23 6 0.000001419 -0.000000686 0.000000056 24 6 0.000000487 -0.000000457 0.000000007 25 6 0.000000050 -0.000000649 -0.000000035 26 6 0.000000574 -0.000000971 0.000000008 27 6 0.000000179 -0.000001057 -0.000000018 28 6 -0.000000826 -0.000001024 -0.000000064 29 6 -0.000001402 -0.000000767 -0.000000069 30 6 -0.000000925 -0.000000505 -0.000000088 31 6 -0.000001214 -0.000001326 -0.000000387 32 1 0.000001626 0.000001071 0.000000184 33 1 -0.000000685 0.000002434 0.000000098 34 1 0.000000844 -0.000001031 0.000000025 35 1 -0.000001934 -0.000001938 -0.000000317 36 1 -0.000000502 0.000001086 0.000000026 37 1 0.000001930 -0.000001048 0.000000094 38 1 0.000001341 -0.000001074 0.000000040 39 1 0.000000585 -0.000001415 -0.000000055 40 1 -0.000002100 -0.000000635 -0.000000215 41 1 -0.000001326 -0.000000270 -0.000000134 42 1 -0.000000299 0.000002097 0.000000106 43 1 0.000000917 0.000002280 0.000000216 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002442 RMS 0.000000965 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000180 RMS 0.000000043 Search for a local minimum. Step number 118 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 19 20 21 118 DE= 2.05D-11 DEPred=-6.04D-12 R=-3.39D+00 Trust test=-3.39D+00 RLast= 2.76D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 0 0 0 -1 -1 0 ITU= -1 -1 0 -1 0 -1 -1 -1 -1 0 0 0 -1 -1 0 -1 -1 0 0 -1 ITU= -1 0 -1 -1 -1 0 0 -1 0 -1 -1 0 0 0 -1 0 -1 0 -1 -1 ITU= 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 ITU= 0 -1 0 -1 -1 -1 -1 0 -1 -1 0 -1 -1 0 0 0 0 0 0 0 Eigenvalues --- 0.00207 0.00287 0.00348 0.00979 0.01159 Eigenvalues --- 0.01274 0.01557 0.01585 0.01697 0.01818 Eigenvalues --- 0.01867 0.01970 0.01991 0.02057 0.02102 Eigenvalues --- 0.02112 0.02144 0.02157 0.02165 0.02198 Eigenvalues --- 0.02213 0.02226 0.02255 0.02274 0.02396 Eigenvalues --- 0.02465 0.02529 0.02554 0.02599 0.02811 Eigenvalues --- 0.03266 0.03552 0.05060 0.05400 0.05640 Eigenvalues --- 0.05805 0.06254 0.06570 0.07054 0.07327 Eigenvalues --- 0.07946 0.08264 0.09244 0.10425 0.12310 Eigenvalues --- 0.13175 0.15104 0.15854 0.15914 0.15965 Eigenvalues --- 0.15992 0.16002 0.16010 0.16034 0.16129 Eigenvalues --- 0.16735 0.17759 0.19285 0.20659 0.20839 Eigenvalues --- 0.22015 0.22664 0.22844 0.22975 0.23847 Eigenvalues --- 0.24031 0.24276 0.24610 0.24748 0.25018 Eigenvalues --- 0.25119 0.25518 0.25861 0.26035 0.28225 Eigenvalues --- 0.29545 0.30008 0.30449 0.30968 0.32434 Eigenvalues --- 0.33235 0.34041 0.34402 0.34833 0.35008 Eigenvalues --- 0.35151 0.35202 0.35290 0.35389 0.35418 Eigenvalues --- 0.35445 0.35471 0.35615 0.35706 0.35792 Eigenvalues --- 0.36005 0.36224 0.36910 0.40660 0.42149 Eigenvalues --- 0.42416 0.42608 0.44093 0.45842 0.46636 Eigenvalues --- 0.46771 0.47907 0.48245 0.49075 0.50484 Eigenvalues --- 0.51266 0.51434 0.51995 0.52734 0.53427 Eigenvalues --- 0.55083 0.56190 0.56846 0.58173 0.61238 Eigenvalues --- 0.64733 0.68192 1.28562 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 118 117 116 115 114 113 112 111 110 109 RFO step: Lambda=-3.77242151D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.07484131D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002116 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29304 0.00000 0.00000 -0.00000 -0.00000 3.29304 R2 3.24018 -0.00000 0.00000 -0.00000 -0.00000 3.24018 R3 2.53678 -0.00000 0.00000 0.00000 0.00000 2.53678 R4 2.55221 0.00000 0.00000 0.00000 0.00000 2.55221 R5 1.84800 0.00000 0.00000 0.00000 0.00000 1.84800 R6 2.60080 -0.00000 0.00000 -0.00000 -0.00000 2.60080 R7 2.55997 0.00000 0.00000 -0.00000 -0.00000 2.55997 R8 2.49910 0.00000 0.00000 -0.00000 -0.00000 2.49910 R9 2.55995 0.00000 0.00000 0.00000 0.00000 2.55995 R10 2.49648 -0.00000 0.00000 0.00000 0.00000 2.49648 R11 2.53354 -0.00000 0.00000 0.00000 0.00000 2.53354 R12 2.74557 -0.00000 0.00000 -0.00000 -0.00000 2.74557 R13 2.45942 -0.00000 0.00000 -0.00000 -0.00000 2.45942 R14 2.60205 0.00000 0.00000 -0.00000 -0.00000 2.60205 R15 2.19169 0.00000 0.00000 -0.00000 -0.00000 2.19169 R16 2.04129 0.00000 0.00000 0.00000 0.00000 2.04129 R17 2.04008 0.00000 0.00000 -0.00000 -0.00000 2.04008 R18 2.86815 -0.00000 0.00000 -0.00000 -0.00000 2.86815 R19 2.05300 -0.00000 0.00000 -0.00000 -0.00000 2.05300 R20 2.06547 0.00000 0.00000 0.00000 0.00000 2.06547 R21 2.96815 -0.00000 0.00000 0.00001 0.00001 2.96816 R22 2.77704 -0.00000 0.00000 -0.00000 -0.00000 2.77703 R23 2.79643 -0.00000 0.00000 -0.00000 -0.00000 2.79643 R24 2.77796 -0.00000 0.00000 -0.00000 -0.00000 2.77796 R25 2.99340 0.00000 0.00000 0.00000 0.00000 2.99340 R26 2.54433 0.00000 0.00000 0.00000 0.00000 2.54433 R27 2.04475 -0.00000 0.00000 0.00000 0.00000 2.04475 R28 2.73856 -0.00000 0.00000 -0.00000 -0.00000 2.73856 R29 2.55135 -0.00000 0.00000 0.00000 0.00000 2.55135 R30 2.05689 -0.00000 0.00000 0.00000 0.00000 2.05689 R31 2.52421 -0.00000 0.00000 0.00000 0.00000 2.52421 R32 2.79141 0.00000 0.00000 0.00000 0.00000 2.79142 R33 2.05062 -0.00000 0.00000 0.00000 0.00000 2.05062 R34 2.58393 0.00000 0.00000 0.00000 0.00000 2.58393 R35 2.04105 0.00000 0.00000 0.00000 0.00000 2.04105 R36 2.78904 0.00000 0.00000 0.00000 0.00000 2.78904 R37 2.64643 0.00000 0.00000 -0.00000 -0.00000 2.64643 R38 2.64541 0.00000 0.00000 -0.00000 -0.00000 2.64541 R39 2.61821 -0.00000 0.00000 0.00000 0.00000 2.61821 R40 2.04914 0.00000 0.00000 0.00000 0.00000 2.04914 R41 2.64493 -0.00000 0.00000 -0.00000 -0.00000 2.64493 R42 2.04840 -0.00000 0.00000 0.00000 0.00000 2.04840 R43 2.64376 -0.00000 0.00000 -0.00000 -0.00000 2.64376 R44 2.71260 -0.00000 0.00000 -0.00000 -0.00000 2.71260 R45 2.61927 -0.00000 0.00000 0.00000 0.00000 2.61927 R46 2.04860 -0.00000 0.00000 0.00000 0.00000 2.04860 R47 2.04722 0.00000 0.00000 0.00000 0.00000 2.04722 A1 1.55382 0.00000 0.00000 -0.00000 -0.00000 1.55382 A2 1.86579 0.00000 0.00000 0.00000 0.00000 1.86579 A3 1.79398 -0.00000 0.00000 0.00000 0.00000 1.79398 A4 1.79334 0.00000 0.00000 -0.00000 -0.00000 1.79334 A5 1.90975 0.00000 0.00000 -0.00000 -0.00000 1.90975 A6 2.09552 -0.00000 0.00000 -0.00000 -0.00000 2.09552 A7 2.27767 0.00000 0.00000 0.00000 0.00000 2.27767 A8 1.94989 -0.00000 0.00000 -0.00000 -0.00000 1.94989 A9 2.00092 -0.00000 0.00000 0.00000 0.00000 2.00092 A10 2.15845 -0.00000 0.00000 -0.00000 -0.00000 2.15845 A11 2.12382 0.00000 0.00000 0.00000 0.00000 2.12382 A12 1.92676 0.00000 0.00000 -0.00000 -0.00000 1.92676 A13 2.21229 0.00000 0.00000 -0.00000 -0.00000 2.21229 A14 2.14413 -0.00000 0.00000 0.00000 0.00000 2.14413 A15 1.92572 -0.00000 0.00000 -0.00000 -0.00000 1.92572 A16 1.88882 0.00000 0.00000 0.00000 0.00000 1.88882 A17 1.90501 0.00000 0.00000 -0.00000 -0.00000 1.90501 A18 1.96050 -0.00000 0.00000 0.00000 0.00000 1.96050 A19 1.87661 0.00000 0.00000 -0.00000 -0.00000 1.87661 A20 1.90664 -0.00000 0.00000 0.00000 0.00000 1.90664 A21 1.97503 0.00000 0.00000 -0.00000 -0.00000 1.97503 A22 2.00789 0.00000 0.00000 -0.00000 -0.00000 2.00789 A23 2.00664 0.00000 0.00000 0.00000 0.00000 2.00664 A24 2.11579 -0.00000 0.00000 0.00000 0.00000 2.11579 A25 2.11004 -0.00000 0.00000 0.00000 0.00000 2.11004 A26 2.02853 0.00000 0.00000 -0.00000 -0.00000 2.02853 A27 2.16575 -0.00000 0.00000 -0.00000 -0.00000 2.16575 A28 1.94870 -0.00000 0.00000 0.00000 0.00000 1.94870 A29 2.07590 0.00000 0.00000 0.00000 0.00000 2.07590 A30 2.09365 -0.00000 0.00000 0.00000 0.00000 2.09365 A31 2.09915 -0.00000 0.00000 0.00000 0.00000 2.09916 A32 2.08197 0.00000 0.00000 0.00000 0.00000 2.08197 A33 2.10193 0.00000 0.00000 -0.00000 -0.00000 2.10193 A34 2.10913 -0.00000 0.00000 -0.00000 -0.00000 2.10913 A35 2.07591 -0.00000 0.00000 0.00000 0.00000 2.07591 A36 2.08196 0.00000 0.00000 0.00000 0.00000 2.08196 A37 2.03346 0.00000 0.00000 0.00000 0.00000 2.03347 A38 2.06421 -0.00000 0.00000 -0.00000 -0.00000 2.06420 A39 2.16992 -0.00000 0.00000 -0.00000 -0.00000 2.16991 A40 2.13159 -0.00000 0.00000 -0.00001 -0.00001 2.13159 A41 2.06231 -0.00000 0.00000 -0.00000 -0.00000 2.06231 A42 2.11704 -0.00000 0.00000 -0.00000 -0.00000 2.11704 A43 2.09820 0.00000 0.00000 0.00001 0.00001 2.09820 A44 2.19272 -0.00000 0.00000 -0.00000 -0.00000 2.19272 A45 2.02819 -0.00000 0.00000 -0.00000 -0.00000 2.02819 A46 2.13288 0.00000 0.00000 0.00000 0.00000 2.13288 A47 1.92906 -0.00000 0.00000 -0.00000 -0.00000 1.92906 A48 1.94456 -0.00000 0.00000 0.00000 0.00000 1.94456 A49 1.99223 0.00000 0.00000 0.00000 0.00000 1.99223 A50 2.19576 -0.00000 0.00000 -0.00000 -0.00000 2.19576 A51 2.09509 0.00000 0.00000 0.00000 0.00000 2.09509 A52 1.93201 0.00000 0.00000 0.00000 0.00000 1.93201 A53 2.10273 0.00000 0.00000 -0.00000 -0.00000 2.10273 A54 2.24839 -0.00000 0.00000 -0.00000 -0.00000 2.24839 A55 1.99678 0.00000 0.00000 -0.00000 -0.00000 1.99678 A56 2.07776 0.00000 0.00000 0.00000 0.00000 2.07776 A57 2.20861 -0.00000 0.00000 0.00000 0.00000 2.20861 A58 2.11876 -0.00000 0.00000 -0.00000 -0.00000 2.11876 A59 2.08765 0.00000 0.00000 0.00000 0.00000 2.08765 A60 2.07678 -0.00000 0.00000 -0.00000 -0.00000 2.07678 A61 2.10771 -0.00000 0.00000 -0.00000 -0.00000 2.10771 A62 2.10200 0.00000 0.00000 -0.00000 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2.44869 -0.00000 0.00000 -0.00001 -0.00001 2.44868 D42 -0.10131 -0.00000 0.00000 -0.00000 -0.00000 -0.10131 D43 0.07857 0.00000 0.00000 0.00001 0.00001 0.07858 D44 2.67211 -0.00000 0.00000 0.00000 0.00000 2.67211 D45 -2.39380 0.00000 0.00000 0.00000 0.00000 -2.39380 D46 0.19973 -0.00000 0.00000 -0.00000 -0.00000 0.19973 D47 -2.89634 0.00000 0.00000 0.00003 0.00003 -2.89632 D48 0.26215 0.00000 0.00000 0.00002 0.00002 0.26217 D49 -0.27480 0.00000 0.00000 0.00002 0.00002 -0.27478 D50 2.88369 0.00000 0.00000 0.00001 0.00001 2.88370 D51 2.28129 0.00000 0.00000 0.00003 0.00003 2.28132 D52 -0.84340 0.00000 0.00000 0.00003 0.00003 -0.84338 D53 0.05891 -0.00000 0.00000 -0.00004 -0.00004 0.05887 D54 3.08813 -0.00000 0.00000 -0.00003 -0.00003 3.08810 D55 -2.51432 -0.00000 0.00000 -0.00003 -0.00003 -2.51434 D56 0.51491 -0.00000 0.00000 -0.00002 -0.00002 0.51489 D57 1.21947 -0.00000 0.00000 -0.00004 -0.00004 1.21943 D58 -2.03449 -0.00000 0.00000 -0.00003 -0.00003 -2.03453 D59 -0.22433 0.00000 0.00000 -0.00001 -0.00001 -0.22434 D60 -2.56577 0.00000 0.00000 -0.00001 -0.00001 -2.56578 D61 2.28270 0.00000 0.00000 0.00000 0.00000 2.28271 D62 -0.05874 0.00000 0.00000 0.00001 0.00001 -0.05873 D63 3.13203 -0.00000 0.00000 -0.00000 -0.00000 3.13203 D64 -0.20393 -0.00000 0.00000 -0.00001 -0.00001 -0.20394 D65 -0.02665 0.00000 0.00000 -0.00000 -0.00000 -0.02665 D66 2.92057 0.00000 0.00000 -0.00000 -0.00000 2.92057 D67 -2.83768 0.00000 0.00000 -0.00001 -0.00001 -2.83769 D68 0.48450 -0.00000 0.00000 -0.00001 -0.00001 0.48449 D69 0.49456 -0.00000 0.00000 -0.00000 -0.00000 0.49456 D70 -2.46644 -0.00000 0.00000 -0.00001 -0.00001 -2.46645 D71 -0.25982 0.00000 0.00000 0.00000 0.00000 -0.25981 D72 2.68904 0.00000 0.00000 0.00000 0.00000 2.68904 D73 2.77081 -0.00000 0.00000 0.00002 0.00002 2.77083 D74 -0.25483 0.00000 0.00000 0.00001 0.00001 -0.25482 D75 -0.06911 0.00000 0.00000 0.00000 0.00000 -0.06911 D76 3.05656 -0.00000 0.00000 -0.00000 -0.00000 3.05656 D77 1.26326 0.00000 0.00000 0.00001 0.00001 1.26327 D78 -1.89425 -0.00000 0.00000 0.00000 0.00000 -1.89425 D79 -2.68463 0.00000 0.00000 0.00000 0.00000 -2.68463 D80 0.44103 -0.00000 0.00000 0.00000 0.00000 0.44103 D81 0.00825 0.00000 0.00000 -0.00000 -0.00000 0.00825 D82 3.13969 0.00000 0.00000 0.00000 0.00000 3.13969 D83 -3.12139 -0.00000 0.00000 -0.00000 -0.00000 -3.12139 D84 0.01005 0.00000 0.00000 0.00000 0.00000 0.01005 D85 -2.95310 0.00000 0.00000 0.00001 0.00001 -2.95309 D86 0.18896 0.00000 0.00000 0.00001 0.00001 0.18897 D87 0.19907 0.00000 0.00000 0.00001 0.00001 0.19908 D88 -2.94205 0.00000 0.00000 0.00000 0.00000 -2.94205 D89 -3.13228 -0.00000 0.00000 -0.00000 -0.00000 -3.13228 D90 0.02182 -0.00000 0.00000 -0.00000 -0.00000 0.02182 D91 0.00885 -0.00000 0.00000 -0.00000 -0.00000 0.00885 D92 -3.12023 0.00000 0.00000 0.00000 0.00000 -3.12023 D93 3.13425 0.00000 0.00000 0.00000 0.00000 3.13425 D94 -0.00632 0.00000 0.00000 0.00000 0.00000 -0.00632 D95 -0.00689 0.00000 0.00000 0.00000 0.00000 -0.00689 D96 3.13573 0.00000 0.00000 -0.00000 -0.00000 3.13573 D97 -0.00478 0.00000 0.00000 0.00000 0.00000 -0.00478 D98 -3.14010 0.00000 0.00000 0.00000 0.00000 -3.14010 D99 3.12451 -0.00000 0.00000 -0.00000 -0.00000 3.12450 D100 -0.01082 -0.00000 0.00000 -0.00000 -0.00000 -0.01082 D101 -0.00135 0.00000 0.00000 0.00000 0.00000 -0.00135 D102 -3.13954 0.00000 0.00000 0.00000 0.00000 -3.13954 D103 3.13399 -0.00000 0.00000 -0.00000 -0.00000 3.13399 D104 -0.00420 0.00000 0.00000 0.00000 0.00000 -0.00420 D105 0.00328 -0.00000 0.00000 -0.00000 -0.00000 0.00328 D106 -3.14003 0.00000 0.00000 0.00000 0.00000 -3.14003 D107 3.14146 -0.00000 0.00000 -0.00000 -0.00000 3.14146 D108 -0.00185 -0.00000 0.00000 -0.00000 -0.00000 -0.00185 D109 0.00090 0.00000 0.00000 0.00000 0.00000 0.00090 D110 3.14146 0.00000 0.00000 0.00000 0.00000 3.14146 D111 -3.13897 -0.00000 0.00000 -0.00000 -0.00000 -3.13897 D112 0.00159 0.00000 0.00000 0.00000 0.00000 0.00159 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 0.000021 0.000004 NO Predicted change in Energy=-1.749466D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.698667 5.255599 7.297045 2 9 0 -1.098338 8.020901 3.889256 3 9 0 3.916422 9.708271 4.006365 4 8 0 3.114778 5.639111 4.848439 5 1 0 3.293408 5.419490 3.912394 6 7 0 5.245542 7.458535 0.932343 7 7 0 4.379144 6.034005 2.446600 8 7 0 4.970312 7.082076 3.068848 9 7 0 2.057554 7.509877 8.469823 10 7 0 -0.507750 9.397705 15.390461 11 6 0 4.568098 6.309414 1.168437 12 6 0 5.475820 7.918186 2.150790 13 6 0 4.955347 7.170343 4.518981 14 6 0 3.553392 6.928323 5.047695 15 6 0 2.441489 8.032685 4.942346 16 6 0 1.081363 7.560707 4.600117 17 6 0 0.136014 8.437704 4.212839 18 6 0 0.376402 9.857421 4.376381 19 6 0 1.664985 10.258647 4.339103 20 6 0 2.680478 9.398550 4.454197 21 6 0 3.101096 7.551019 6.299588 22 6 0 2.320479 6.882251 7.360421 23 6 0 1.044245 5.475799 8.866504 24 6 0 1.333886 6.725478 9.339879 25 6 0 0.939467 7.282815 10.648345 26 6 0 0.403416 6.470788 11.655550 27 6 0 0.027353 7.009763 12.875260 28 6 0 0.189726 8.380491 13.107029 29 6 0 0.730824 9.201253 12.111637 30 6 0 1.101346 8.651355 10.894477 31 6 0 -0.196007 8.943290 14.369952 32 1 0 4.204372 5.657445 0.387747 33 1 0 5.989659 8.831466 2.410302 34 1 0 0.851253 6.506429 4.679773 35 1 0 -0.454209 10.488487 4.687155 36 1 0 3.741242 8.326369 6.707731 37 1 0 0.481670 4.685456 9.341300 38 1 0 0.286210 5.404472 11.497249 39 1 0 -0.385490 6.374016 13.650093 40 1 0 0.857180 10.262468 12.293501 41 1 0 1.520923 9.280581 10.118810 42 1 0 5.341399 8.145021 4.803988 43 1 0 5.601832 6.391935 4.932248 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.204148 0.000000 3 F 5.964336 5.292329 0.000000 4 O 2.854493 4.933893 4.231995 0.000000 5 H 3.745120 5.104439 4.334814 0.977917 0.000000 6 N 7.612009 7.021709 4.034536 4.815211 4.104782 7 N 5.596221 6.002651 4.018359 2.742880 1.924838 8 N 5.649543 6.195399 2.981026 2.948236 2.507542 9 N 2.566316 5.585910 5.311383 4.210928 5.164031 10 N 9.355677 11.598366 12.217503 11.763672 12.728748 11 C 6.848649 6.514640 4.475572 4.012961 3.153743 12 C 6.916661 6.800909 3.013185 4.248060 3.756282 13 C 4.689334 6.145494 2.789842 2.416797 2.489071 14 C 3.361189 4.916736 2.990697 1.376282 1.906063 15 C 3.715993 3.693171 2.420553 2.488239 2.935193 16 C 3.601113 2.338417 3.605847 2.808732 3.154507 17 C 4.698937 1.342407 3.993552 4.136320 4.378243 18 C 5.608514 2.405193 3.562429 5.051305 5.330988 19 C 5.812147 3.584107 2.341495 4.868412 5.123600 20 C 5.119549 4.061591 1.350570 3.804920 4.062283 21 C 2.868917 4.864743 3.252286 2.400294 3.206103 22 C 1.742603 5.003380 4.667238 2.913136 3.869774 23 C 1.714631 5.986752 7.055790 4.523122 5.441059 24 C 2.542987 6.107628 6.634224 4.952253 5.916327 25 C 3.989636 7.098077 7.672092 6.408795 7.374690 26 C 4.706477 8.060610 9.018456 7.374276 8.331492 27 C 6.081682 9.112510 10.053064 8.708659 9.671042 28 C 6.767405 9.314277 9.923374 9.180164 10.146019 29 C 6.299619 8.505681 8.723562 8.433631 9.385955 30 C 4.982918 7.369477 7.515837 7.048553 7.999973 31 C 8.198467 10.559828 11.175920 10.608398 11.573837 32 H 7.360601 6.779766 5.439348 4.591876 3.648234 33 H 7.421570 7.285878 2.759441 4.939694 4.600829 34 H 3.022053 2.592189 4.483362 2.429863 2.781083 35 H 6.231334 2.672176 4.491617 6.023298 6.351347 36 H 3.734841 5.608800 3.039362 3.327278 4.057636 37 H 2.446451 6.583798 8.092449 5.294197 6.157735 38 H 4.433837 8.163592 9.370938 7.229283 8.159259 39 H 6.779070 9.924430 11.073626 9.500583 10.453143 40 H 7.123300 8.915155 8.851142 9.049924 9.981612 41 H 4.918784 6.874203 6.579006 6.601325 7.521259 42 H 5.275755 6.505563 2.260644 3.352521 3.523879 43 H 4.703002 6.973782 3.833530 2.599847 2.704547 6 7 8 9 10 6 N 0.000000 7 N 2.252311 0.000000 8 N 2.186807 1.354668 0.000000 9 N 8.184101 6.621721 6.151236 0.000000 10 N 15.681132 14.238671 13.681865 7.618393 0.000000 11 C 1.354677 1.321081 2.090537 7.813717 15.413232 12 C 1.322467 2.200077 1.340690 7.195932 14.604143 13 C 3.609881 2.432702 1.452894 4.911379 12.369141 14 C 4.481140 2.871823 2.438675 3.779775 11.382597 15 C 4.926711 3.738713 3.287643 3.586618 10.941864 16 C 5.550080 4.224194 4.206875 3.991260 11.060351 17 C 6.150423 5.186667 5.149454 4.761837 11.237227 18 C 6.428419 5.862125 5.524146 5.009341 11.059070 19 C 5.680407 5.366174 4.757030 4.977217 11.295774 20 C 4.769346 4.270371 3.539573 4.481113 11.391517 21 C 5.780529 4.333619 3.761855 2.408443 9.953793 22 C 7.085780 5.394743 5.047687 1.301468 8.877383 23 C 9.194186 7.255916 7.183798 2.306864 7.768657 24 C 9.301886 7.567630 7.257864 1.376944 6.866000 25 C 10.628916 8.981064 8.587012 2.459193 5.390256 26 C 11.807159 10.040018 9.744828 3.736942 4.831834 27 C 13.040865 11.342272 10.981975 4.876444 3.509251 28 C 13.214925 11.691962 11.193970 5.074488 2.595237 29 C 12.181804 10.805306 10.209613 4.228921 3.510463 30 C 10.855472 9.431919 8.869723 2.845391 4.833229 31 C 14.573410 13.098177 12.564629 6.476475 1.159791 32 H 2.150476 2.100291 3.131221 8.565062 16.164005 33 H 2.150119 3.228136 2.129111 7.343422 14.526578 34 H 5.853162 4.201935 4.460167 4.102018 11.176995 35 H 7.467689 6.944335 6.606661 5.430437 10.758877 36 H 6.030850 4.880480 4.037369 2.570298 9.725816 37 H 10.054601 8.034039 8.076840 3.349663 7.731532 38 H 11.850375 9.953023 9.787396 4.090929 5.633239 39 H 13.950837 12.179310 11.880602 5.838993 3.490920 40 H 12.497826 11.280318 10.589001 4.861909 3.493138 41 H 10.078879 8.807525 8.150685 2.478411 5.649738 42 H 3.933203 3.307507 2.068397 4.962398 12.159571 43 H 4.154975 2.793121 2.085035 5.130901 12.479418 11 12 13 14 15 11 C 0.000000 12 C 2.092157 0.000000 13 C 3.480992 2.537418 0.000000 14 C 4.057255 3.614916 1.517758 0.000000 15 C 4.662029 4.124689 2.691162 1.570682 0.000000 16 C 5.049701 5.043635 3.894447 2.590592 1.479807 17 C 5.782851 5.747649 4.992584 3.828013 2.451823 18 C 6.359998 5.892194 5.311069 4.373047 2.813283 19 C 5.837605 4.978849 4.516244 3.893487 2.433468 20 C 4.888976 3.912940 3.184985 2.686306 1.470031 21 C 5.479268 4.794439 2.598792 1.469543 1.584041 22 C 6.612155 6.178155 3.885783 2.621240 2.680528 23 C 8.507214 8.408623 6.088445 4.794679 4.887635 24 C 8.798051 8.382194 6.045986 4.836341 4.719521 25 C 10.197211 9.653530 7.328645 6.190763 5.947840 26 C 11.284953 10.870360 8.493531 7.334537 7.187515 27 C 12.576110 12.063386 9.702490 8.585473 8.354971 28 C 12.883690 12.173566 9.895967 8.853017 8.476642 29 C 11.951612 11.107642 8.922982 7.939293 7.462617 30 C 10.587677 9.804367 7.595634 6.570101 6.132421 31 C 14.279845 13.510306 11.257060 10.248051 9.831853 32 H 1.080203 3.136216 4.463174 4.873810 5.430829 33 H 3.150208 1.079563 2.876744 4.063642 4.431569 34 H 5.116955 5.456687 4.160555 2.759514 2.219742 35 H 7.420889 6.942970 6.348358 5.372673 3.805410 36 H 5.952779 4.892963 2.757004 2.178426 2.211830 37 H 9.280723 9.332498 7.031587 5.735937 5.864779 38 H 11.217747 10.982127 8.579940 7.388731 7.383731 39 H 13.428847 12.998977 10.608293 9.477516 9.304185 40 H 12.375968 11.388682 9.316617 8.419488 7.843560 41 H 9.910716 8.999260 6.899743 5.948130 5.403746 42 H 4.145440 2.666268 1.086398 2.176399 2.905381 43 H 3.904060 3.175190 1.093001 2.120648 3.560889 16 17 18 19 20 16 C 0.000000 17 C 1.346399 0.000000 18 C 2.412866 1.449182 0.000000 19 C 2.772656 2.381077 1.350118 0.000000 20 C 2.440518 2.730527 2.350614 1.335755 0.000000 21 C 2.639624 3.732618 4.054895 3.638291 2.644949 22 C 3.100805 4.135044 4.640643 4.578000 3.861023 23 C 4.748714 5.590560 6.309186 6.615006 6.126474 24 C 4.819411 5.536529 5.946609 6.131939 5.729617 25 C 6.056271 6.587491 6.803173 7.013450 6.773103 26 C 7.171240 7.702870 8.028469 8.334856 8.100388 27 C 8.360172 8.779998 8.970058 9.279174 9.146566 28 C 8.592708 8.894537 8.856658 9.087375 9.061556 29 C 7.696571 7.957878 7.771123 7.899558 7.904205 30 C 6.388183 6.754391 6.668261 6.773034 6.673017 31 C 9.949517 10.175106 10.051604 10.286466 10.334583 32 H 5.578499 6.238005 6.942792 6.575162 5.731852 33 H 5.522815 6.137536 6.035454 4.945698 3.930619 34 H 1.082034 2.111733 3.398040 3.854524 3.429477 35 H 3.307181 2.186104 1.088457 2.159849 3.326935 36 H 3.478970 4.385721 4.370522 3.695259 2.711680 37 H 5.577233 6.363958 7.170128 7.581733 7.136651 38 H 7.269942 7.892128 8.399027 8.758030 8.443327 39 H 9.244564 9.674324 9.935609 10.295112 10.154431 40 H 8.157078 8.315463 7.942040 7.995311 8.094779 41 H 5.797168 6.124452 5.883720 5.863649 5.783280 42 H 4.304753 5.247013 5.269379 4.266094 2.962125 43 H 4.680917 5.880296 6.294736 5.549959 4.219309 21 22 23 24 25 21 C 0.000000 22 C 1.477153 0.000000 23 C 3.889246 2.423874 0.000000 24 C 3.612191 2.217250 1.367359 0.000000 25 C 4.863771 3.588605 2.539929 1.475897 0.000000 26 C 6.093498 4.721501 3.029759 2.508580 1.400429 27 C 7.278758 5.973955 4.411035 3.779783 2.421912 28 C 7.450192 6.309385 5.210517 4.270783 2.795020 29 C 6.490098 5.520763 4.950568 3.765075 2.421810 30 C 5.130570 4.135887 3.768300 2.485931 1.399889 31 C 8.828368 7.727490 6.621907 5.706215 4.230465 32 H 6.304974 7.325803 9.050344 9.461557 10.889504 33 H 5.010976 6.462662 8.797736 8.609904 9.786118 34 H 2.962560 3.079893 4.316036 4.690151 6.019503 35 H 4.885575 5.277327 6.696220 6.245427 6.910459 36 H 1.085143 2.128391 4.478822 3.909785 4.946452 37 H 4.932024 3.482960 1.080076 2.210874 2.943504 38 H 6.288636 4.841015 2.738708 2.738052 2.162304 39 H 8.220192 6.865897 5.072835 4.653786 3.404691 40 H 6.950835 6.156491 5.889948 4.632648 3.404650 41 H 4.480490 3.741656 4.033839 2.677736 2.146991 42 H 2.758371 4.154021 6.488013 6.216878 7.367286 43 H 3.076812 4.111413 6.090097 6.144414 7.430012 26 27 28 29 30 26 C 0.000000 27 C 1.385499 0.000000 28 C 2.408199 1.399635 0.000000 29 C 2.787589 2.425000 1.399015 0.000000 30 C 2.412719 2.787793 2.408279 1.386057 0.000000 31 C 3.720289 2.454083 1.435446 2.454699 3.721193 32 H 11.919404 13.236851 13.612954 12.730817 11.357097 33 H 11.056832 12.181258 12.176312 11.041195 9.793327 34 H 6.990229 8.252161 8.658429 7.906275 6.579194 35 H 8.089249 8.909460 8.703596 7.627857 6.657750 36 H 6.250214 7.318800 7.318962 6.247418 4.960192 37 H 2.923917 4.254136 5.283866 5.303704 4.304035 38 H 1.084356 2.131403 3.384877 3.871783 3.401476 39 H 2.147077 1.083965 2.156788 3.406798 3.871741 40 H 3.871655 3.406926 2.156191 1.084074 2.147689 41 H 3.391951 3.871096 3.392890 2.145206 1.083341 42 H 8.609915 9.730022 9.774235 8.704869 7.438311 43 H 8.498973 9.723578 10.003614 9.119354 7.804327 31 32 33 34 35 31 C 0.000000 32 H 15.022056 0.000000 33 H 13.465073 4.165620 0.000000 34 H 10.046622 5.512319 6.079433 0.000000 35 H 9.808713 7.970336 7.032298 4.190593 0.000000 36 H 8.636674 6.876034 4.876310 3.972006 5.134130 37 H 6.623876 9.745224 9.775790 5.018204 7.497473 38 H 4.583469 11.782913 11.262603 6.929038 8.530698 39 H 2.674934 14.052407 13.153497 9.056143 9.862446 40 H 2.676019 13.196852 11.227988 8.489801 7.721872 41 H 4.597153 10.724813 8.921457 6.142272 5.904495 42 H 11.081866 5.194618 2.573166 4.781403 6.252563 43 H 11.366380 4.810911 3.530146 4.758661 7.315561 36 37 38 39 40 36 H 0.000000 37 H 5.551283 0.000000 38 H 6.588946 2.281075 0.000000 39 H 8.308910 4.708386 2.454778 0.000000 40 H 6.577774 6.321357 4.955820 4.301700 0.000000 41 H 4.180406 4.774908 4.295211 4.955047 2.476678 42 H 2.493517 7.494848 8.824131 10.685845 8.982460 43 H 3.218100 6.969065 8.504714 10.575877 9.575008 41 42 43 41 H 0.000000 42 H 6.643257 0.000000 43 H 7.204063 1.776959 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3249923 0.0642613 0.0618946 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.0087782362 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2862.9746571535 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ 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-94797.chk" B after Tr= -0.000012 0.000015 -0.000010 Rot= 1.000000 -0.000000 0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36561243. Iteration 1 A*A^-1 deviation from unit magnitude is 4.88D-15 for 1314. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 3274 1314. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1314. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 1807 1314. Error on total polarization charges = 0.00838 SCF Done: E(RwB97XD) = -1754.31092692 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 0.000001552 -0.000000348 0.000000148 2 9 -0.000000111 -0.000002415 -0.000000118 3 9 -0.000001190 0.000001111 -0.000000192 4 8 0.000001495 0.000000568 0.000000046 5 1 0.000001616 0.000000627 0.000000243 6 7 0.000000491 0.000001772 0.000000185 7 7 0.000001097 0.000001273 0.000000117 8 7 0.000000576 0.000001758 0.000000118 9 7 0.000000058 0.000000058 0.000000134 10 7 -0.000001676 -0.000001368 -0.000000191 11 6 0.000001133 0.000001359 0.000000169 12 6 -0.000000059 0.000002197 -0.000000012 13 6 0.000000390 0.000001826 0.000000304 14 6 0.000000382 0.000000877 0.000000123 15 6 0.000000095 -0.000000137 0.000000066 16 6 -0.000000076 -0.000000802 -0.000000198 17 6 -0.000000444 -0.000001611 -0.000000188 18 6 -0.000001295 -0.000001001 -0.000000118 19 6 -0.000002100 -0.000000809 -0.000000019 20 6 -0.000001374 0.000000321 -0.000000116 21 6 0.000000089 0.000000763 -0.000000086 22 6 0.000000521 0.000000131 0.000000012 23 6 0.000001334 -0.000000704 0.000000079 24 6 0.000000511 -0.000000498 0.000000000 25 6 0.000000058 -0.000000666 -0.000000055 26 6 0.000000565 -0.000001045 -0.000000021 27 6 0.000000074 -0.000001309 -0.000000049 28 6 -0.000000840 -0.000001018 -0.000000141 29 6 -0.000001248 -0.000000604 -0.000000232 30 6 -0.000000888 -0.000000490 -0.000000096 31 6 -0.000001195 -0.000001268 -0.000000128 32 1 0.000001628 0.000001068 0.000000246 33 1 -0.000000648 0.000002363 0.000000124 34 1 0.000000887 -0.000001094 -0.000000031 35 1 -0.000001857 -0.000002067 -0.000000220 36 1 -0.000000536 0.000001068 0.000000064 37 1 0.000001911 -0.000000997 0.000000062 38 1 0.000001296 -0.000001007 0.000000037 39 1 0.000000534 -0.000001402 -0.000000072 40 1 -0.000002071 -0.000000631 -0.000000195 41 1 -0.000001308 -0.000000288 -0.000000076 42 1 -0.000000284 0.000002096 0.000000100 43 1 0.000000903 0.000002343 0.000000180 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002415 RMS 0.000000965 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000330 RMS 0.000000083 Search for a local minimum. Step number 119 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 20 21 119 DE= 2.09D-11 DEPred=-1.75D-11 R=-1.20D+00 Trust test=-1.20D+00 RLast= 1.19D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 0 0 0 -1 -1 ITU= 0 -1 -1 0 -1 0 -1 -1 -1 -1 0 0 0 -1 -1 0 -1 -1 0 0 ITU= -1 -1 0 -1 -1 -1 0 0 -1 0 -1 -1 0 0 0 -1 0 -1 0 -1 ITU= -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 ITU= 0 0 -1 0 -1 -1 -1 -1 0 -1 -1 0 -1 -1 0 0 0 0 0 0 Eigenvalues --- 0.00210 0.00266 0.00366 0.00968 0.01157 Eigenvalues --- 0.01273 0.01558 0.01584 0.01698 0.01818 Eigenvalues --- 0.01868 0.01971 0.01989 0.02063 0.02102 Eigenvalues --- 0.02116 0.02144 0.02158 0.02165 0.02197 Eigenvalues --- 0.02213 0.02226 0.02257 0.02271 0.02388 Eigenvalues --- 0.02468 0.02529 0.02555 0.02602 0.02807 Eigenvalues --- 0.03269 0.03548 0.05077 0.05349 0.05689 Eigenvalues --- 0.05851 0.06303 0.06602 0.07118 0.07350 Eigenvalues --- 0.07962 0.08270 0.09230 0.10379 0.12269 Eigenvalues --- 0.13164 0.15144 0.15856 0.15907 0.15968 Eigenvalues --- 0.15995 0.16004 0.16011 0.16038 0.16130 Eigenvalues --- 0.16728 0.17793 0.19303 0.20584 0.20842 Eigenvalues --- 0.22017 0.22589 0.22840 0.22969 0.23846 Eigenvalues --- 0.24032 0.24279 0.24625 0.24797 0.25016 Eigenvalues --- 0.25117 0.25567 0.25740 0.26034 0.28223 Eigenvalues --- 0.29550 0.30116 0.30461 0.30986 0.32461 Eigenvalues --- 0.33229 0.34046 0.34412 0.34834 0.35018 Eigenvalues --- 0.35134 0.35199 0.35287 0.35389 0.35417 Eigenvalues --- 0.35442 0.35472 0.35619 0.35714 0.35792 Eigenvalues --- 0.36005 0.36223 0.36926 0.40606 0.42109 Eigenvalues --- 0.42410 0.42604 0.44153 0.45843 0.46645 Eigenvalues --- 0.46857 0.47930 0.48356 0.49100 0.50491 Eigenvalues --- 0.51287 0.51418 0.52039 0.52735 0.53400 Eigenvalues --- 0.55064 0.56211 0.56823 0.58202 0.61258 Eigenvalues --- 0.64739 0.68181 1.28560 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 119 118 117 116 115 114 113 112 111 110 RFO step: Lambda=-1.29973223D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.34149 0.65851 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001334 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29304 0.00000 0.00000 0.00000 0.00000 3.29304 R2 3.24018 0.00000 0.00000 -0.00000 0.00000 3.24018 R3 2.53678 -0.00000 -0.00000 -0.00000 -0.00000 2.53678 R4 2.55221 0.00000 -0.00000 0.00000 -0.00000 2.55221 R5 1.84800 -0.00000 -0.00000 -0.00000 -0.00000 1.84800 R6 2.60080 -0.00000 0.00000 0.00000 0.00000 2.60080 R7 2.55997 0.00000 0.00000 0.00000 0.00000 2.55997 R8 2.49910 -0.00000 0.00000 -0.00000 -0.00000 2.49910 R9 2.55995 0.00000 -0.00000 0.00000 -0.00000 2.55995 R10 2.49648 -0.00000 -0.00000 -0.00000 -0.00000 2.49648 R11 2.53354 0.00000 -0.00000 0.00000 -0.00000 2.53354 R12 2.74557 0.00000 0.00000 0.00000 0.00000 2.74557 R13 2.45942 0.00000 0.00000 0.00000 0.00000 2.45942 R14 2.60205 -0.00000 0.00000 0.00000 0.00000 2.60205 R15 2.19169 0.00000 0.00000 0.00000 0.00000 2.19169 R16 2.04129 -0.00000 -0.00000 -0.00000 -0.00000 2.04129 R17 2.04008 -0.00000 0.00000 -0.00000 -0.00000 2.04008 R18 2.86815 0.00000 0.00000 -0.00000 0.00000 2.86815 R19 2.05300 0.00000 0.00000 -0.00000 0.00000 2.05300 R20 2.06547 -0.00000 -0.00000 -0.00000 -0.00000 2.06547 R21 2.96816 0.00000 -0.00000 0.00000 -0.00000 2.96815 R22 2.77703 -0.00000 0.00000 -0.00000 0.00000 2.77703 R23 2.79643 0.00000 0.00000 -0.00000 0.00000 2.79643 R24 2.77796 0.00000 0.00000 -0.00000 0.00000 2.77796 R25 2.99340 -0.00000 -0.00000 0.00000 -0.00000 2.99340 R26 2.54433 -0.00000 -0.00000 0.00000 -0.00000 2.54433 R27 2.04475 0.00000 -0.00000 0.00000 0.00000 2.04475 R28 2.73856 0.00000 0.00000 -0.00000 0.00000 2.73856 R29 2.55135 -0.00000 -0.00000 -0.00000 -0.00000 2.55135 R30 2.05689 -0.00000 -0.00000 -0.00000 -0.00000 2.05689 R31 2.52421 0.00000 -0.00000 0.00000 -0.00000 2.52421 R32 2.79142 0.00000 -0.00000 -0.00000 -0.00000 2.79142 R33 2.05062 -0.00000 -0.00000 -0.00000 -0.00000 2.05062 R34 2.58393 -0.00000 -0.00000 0.00000 -0.00000 2.58393 R35 2.04105 -0.00000 -0.00000 -0.00000 -0.00000 2.04105 R36 2.78904 -0.00000 -0.00000 0.00000 0.00000 2.78904 R37 2.64643 0.00000 0.00000 0.00000 0.00000 2.64643 R38 2.64541 0.00000 0.00000 0.00000 0.00000 2.64541 R39 2.61821 0.00000 -0.00000 -0.00000 -0.00000 2.61821 R40 2.04914 -0.00000 -0.00000 -0.00000 -0.00000 2.04914 R41 2.64493 0.00000 0.00000 -0.00000 0.00000 2.64493 R42 2.04840 -0.00000 -0.00000 -0.00000 -0.00000 2.04840 R43 2.64376 0.00000 0.00000 -0.00000 0.00000 2.64376 R44 2.71260 0.00000 0.00000 -0.00000 -0.00000 2.71260 R45 2.61927 -0.00000 -0.00000 -0.00000 -0.00000 2.61927 R46 2.04860 -0.00000 -0.00000 -0.00000 -0.00000 2.04860 R47 2.04722 -0.00000 -0.00000 -0.00000 -0.00000 2.04722 A1 1.55382 0.00000 0.00000 0.00000 0.00000 1.55382 A2 1.86579 0.00000 -0.00000 0.00000 -0.00000 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-0.00000 -0.00000 0.02182 D91 0.00885 0.00000 0.00000 -0.00000 -0.00000 0.00885 D92 -3.12023 -0.00000 -0.00000 -0.00000 -0.00000 -3.12023 D93 3.13425 -0.00000 -0.00000 0.00000 -0.00000 3.13425 D94 -0.00632 -0.00000 -0.00000 0.00000 -0.00000 -0.00632 D95 -0.00689 0.00000 -0.00000 0.00000 0.00000 -0.00689 D96 3.13573 -0.00000 0.00000 0.00000 0.00000 3.13573 D97 -0.00478 -0.00000 -0.00000 0.00000 -0.00000 -0.00478 D98 -3.14010 -0.00000 -0.00000 0.00000 -0.00000 -3.14010 D99 3.12450 0.00000 0.00000 0.00000 0.00000 3.12451 D100 -0.01082 0.00000 0.00000 0.00000 0.00000 -0.01082 D101 -0.00135 0.00000 -0.00000 0.00000 0.00000 -0.00135 D102 -3.13954 0.00000 -0.00000 0.00000 -0.00000 -3.13954 D103 3.13399 0.00000 0.00000 0.00000 0.00000 3.13399 D104 -0.00420 0.00000 -0.00000 0.00000 0.00000 -0.00420 D105 0.00328 0.00000 0.00000 -0.00000 0.00000 0.00328 D106 -3.14003 0.00000 -0.00000 -0.00000 -0.00000 -3.14003 D107 3.14146 0.00000 0.00000 -0.00000 0.00000 3.14146 D108 -0.00185 0.00000 0.00000 -0.00000 0.00000 -0.00185 D109 0.00090 -0.00000 -0.00000 -0.00000 -0.00000 0.00090 D110 3.14146 -0.00000 -0.00000 0.00000 -0.00000 3.14146 D111 -3.13897 -0.00000 0.00000 -0.00000 -0.00000 -3.13897 D112 0.00159 0.00000 -0.00000 -0.00000 -0.00000 0.00159 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000072 0.000006 NO RMS Displacement 0.000013 0.000004 NO Predicted change in Energy=-3.249889D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.698657 5.255603 7.297039 2 9 0 -1.098348 8.020893 3.889272 3 9 0 3.916404 9.708270 4.006337 4 8 0 3.114784 5.639111 4.848438 5 1 0 3.293413 5.419490 3.912393 6 7 0 5.245564 7.458529 0.932345 7 7 0 4.379148 6.034009 2.446601 8 7 0 4.970317 7.082080 3.068849 9 7 0 2.057554 7.509878 8.469821 10 7 0 -0.507742 9.397706 15.390461 11 6 0 4.568112 6.309413 1.168438 12 6 0 5.475836 7.918183 2.150791 13 6 0 4.955347 7.170351 4.518982 14 6 0 3.553391 6.928325 5.047692 15 6 0 2.441486 8.032681 4.942339 16 6 0 1.081359 7.560700 4.600112 17 6 0 0.136004 8.437697 4.212850 18 6 0 0.376389 9.857414 4.376403 19 6 0 1.664970 10.258641 4.339115 20 6 0 2.680468 9.398547 4.454190 21 6 0 3.101091 7.551022 6.299584 22 6 0 2.320475 6.882253 7.360417 23 6 0 1.044236 5.475804 8.866499 24 6 0 1.333884 6.725480 9.339876 25 6 0 0.939467 7.282816 10.648343 26 6 0 0.403404 6.470792 11.655544 27 6 0 0.027344 7.009766 12.875254 28 6 0 0.189731 8.380492 13.107029 29 6 0 0.730841 9.201252 12.111641 30 6 0 1.101360 8.651354 10.894480 31 6 0 -0.196000 8.943291 14.369952 32 1 0 4.204387 5.657443 0.387748 33 1 0 5.989680 8.831460 2.410304 34 1 0 0.851255 6.506420 4.679759 35 1 0 -0.454219 10.488474 4.687193 36 1 0 3.741234 8.326374 6.707727 37 1 0 0.481658 4.685461 9.341293 38 1 0 0.286187 5.404477 11.497239 39 1 0 -0.385509 6.374022 13.650084 40 1 0 0.857208 10.262464 12.293509 41 1 0 1.520946 9.280578 10.118817 42 1 0 5.341393 8.145031 4.803987 43 1 0 5.601835 6.391948 4.932254 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.204128 0.000000 3 F 5.964341 5.292323 0.000000 4 O 2.854495 4.933900 4.231996 0.000000 5 H 3.745122 5.104449 4.334810 0.977917 0.000000 6 N 7.612015 7.021744 4.034529 4.815215 4.104785 7 N 5.596222 6.002663 4.018345 2.742879 1.924838 8 N 5.649546 6.195415 2.981023 2.948237 2.507545 9 N 2.566316 5.585901 5.311398 4.210928 5.164031 10 N 9.355677 11.598353 12.217521 11.763672 12.728748 11 C 6.848652 6.514666 4.475559 4.012962 3.153745 12 C 6.916668 6.800939 3.013186 4.248063 3.756286 13 C 4.689338 6.145501 2.789846 2.416797 2.489074 14 C 3.361191 4.916739 2.990701 1.376282 1.906063 15 C 3.715988 3.693172 2.420554 2.488237 2.935189 16 C 3.601103 2.338417 3.605844 2.808734 3.154508 17 C 4.698918 1.342407 3.993548 4.136325 4.378250 18 C 5.608491 2.405194 3.562429 5.051307 5.330994 19 C 5.812128 3.584104 2.341495 4.868411 5.123602 20 C 5.119544 4.061591 1.350569 3.804921 4.062282 21 C 2.868918 4.864738 3.252297 2.400295 3.206102 22 C 1.742603 5.003369 4.667250 2.913137 3.869774 23 C 1.714631 5.986730 7.055799 4.523124 5.441060 24 C 2.542986 6.107613 6.634237 4.952254 5.916328 25 C 3.989636 7.098063 7.672107 6.408796 7.374691 26 C 4.706477 8.060587 9.018470 7.374277 8.331493 27 C 6.081682 9.112488 10.053080 8.708660 9.671043 28 C 6.767405 9.314264 9.923391 9.180165 10.146019 29 C 6.299619 8.505677 8.723579 8.433632 9.385956 30 C 4.982918 7.369474 7.515854 7.048553 7.999974 31 C 8.198467 10.559816 11.175937 10.608398 11.573837 32 H 7.360603 6.779791 5.439331 4.591877 3.648235 33 H 7.421578 7.285911 2.759455 4.939698 4.600833 34 H 3.022050 2.592190 4.483356 2.429864 2.781079 35 H 6.231301 2.672179 4.491618 6.023297 6.351351 36 H 3.734842 5.608794 3.039380 3.327278 4.057636 37 H 2.446451 6.583773 8.092456 5.294199 6.157737 38 H 4.433837 8.163561 9.370951 7.229285 8.159260 39 H 6.779070 9.924403 11.073641 9.500585 10.453144 40 H 7.123300 8.915158 8.851160 9.049924 9.981613 41 H 4.918784 6.874209 6.579024 6.601325 7.521259 42 H 5.275759 6.505565 2.260654 3.352521 3.523881 43 H 4.703009 6.973789 3.833536 2.599848 2.704552 6 7 8 9 10 6 N 0.000000 7 N 2.252311 0.000000 8 N 2.186807 1.354668 0.000000 9 N 8.184106 6.621720 6.151236 0.000000 10 N 15.681138 14.238668 13.681864 7.618392 0.000000 11 C 1.354677 1.321081 2.090537 7.813719 15.413234 12 C 1.322467 2.200077 1.340690 7.195937 14.604146 13 C 3.609881 2.432702 1.452894 4.911376 12.369136 14 C 4.481144 2.871820 2.438676 3.779775 11.382597 15 C 4.926719 3.738707 3.287643 3.586622 10.941869 16 C 5.550096 4.224193 4.206881 3.991264 11.060356 17 C 6.150454 5.186677 5.149468 4.761828 11.237216 18 C 6.428456 5.862136 5.524161 5.009323 11.059046 19 C 5.680436 5.366179 4.757041 4.977204 11.295758 20 C 4.769358 4.270368 3.539576 4.481114 11.391520 21 C 5.780534 4.333616 3.761856 2.408442 9.953792 22 C 7.085785 5.394742 5.047688 1.301468 8.877383 23 C 9.194192 7.255916 7.183800 2.306865 7.768658 24 C 9.301892 7.567629 7.257865 1.376944 6.866000 25 C 10.628921 8.981063 8.587012 2.459193 5.390256 26 C 11.807165 10.040017 9.744829 3.736943 4.831834 27 C 13.040871 11.342271 10.981977 4.876444 3.509251 28 C 13.214931 11.691960 11.193969 5.074488 2.595237 29 C 12.181809 10.805303 10.209610 4.228920 3.510462 30 C 10.855478 9.431916 8.869721 2.845390 4.833229 31 C 14.573415 13.098175 12.564628 6.476474 1.159791 32 H 2.150476 2.100290 3.131220 8.565064 16.164008 33 H 2.150119 3.228136 2.129111 7.343429 14.526583 34 H 5.853168 4.201928 4.460167 4.102031 11.177010 35 H 7.467730 6.944347 6.606676 5.430407 10.758838 36 H 6.030855 4.880478 4.037370 2.570295 9.725812 37 H 10.054607 8.034040 8.076844 3.349663 7.731533 38 H 11.850382 9.953024 9.787399 4.090930 5.633239 39 H 13.950844 12.179310 11.880604 5.838994 3.490920 40 H 12.497831 11.280314 10.588997 4.861908 3.493138 41 H 10.078884 8.807521 8.150681 2.478410 5.649737 42 H 3.933202 3.307506 2.068397 4.962394 12.159565 43 H 4.154972 2.793126 2.085036 5.130895 12.479408 11 12 13 14 15 11 C 0.000000 12 C 2.092157 0.000000 13 C 3.480992 2.537418 0.000000 14 C 4.057255 3.614921 1.517758 0.000000 15 C 4.662030 4.124698 2.691160 1.570680 0.000000 16 C 5.049708 5.043650 3.894450 2.590593 1.479808 17 C 5.782872 5.747676 4.992589 3.828015 2.451823 18 C 6.360023 5.892226 5.311073 4.373047 2.813283 19 C 5.837621 4.978875 4.516244 3.893484 2.433465 20 C 4.888979 3.912954 3.184985 2.686305 1.470031 21 C 5.479270 4.794445 2.598791 1.469544 1.584041 22 C 6.612157 6.178160 3.885782 2.621241 2.680528 23 C 8.507217 8.408629 6.088447 4.794681 4.887633 24 C 8.798054 8.382199 6.045985 4.836342 4.719523 25 C 10.197214 9.653534 7.328643 6.190764 5.947843 26 C 11.284956 10.870365 8.493532 7.334539 7.187517 27 C 12.576113 12.063391 9.702489 8.585475 8.354973 28 C 12.883693 12.173569 9.895963 8.853017 8.476646 29 C 11.951614 11.107645 8.922975 7.939292 7.462624 30 C 10.587679 9.804370 7.595628 6.570100 6.132428 31 C 14.279847 13.510310 11.257056 10.248051 9.831858 32 H 1.080203 3.136216 4.463174 4.873810 5.430827 33 H 3.150208 1.079563 2.876743 4.063649 4.431583 34 H 5.116953 5.456694 4.160556 2.759515 2.219742 35 H 7.420917 6.943003 6.348358 5.372669 3.805408 36 H 5.952780 4.892968 2.757003 2.178427 2.211831 37 H 9.280727 9.332504 7.031590 5.735939 5.864777 38 H 11.217750 10.982134 8.579944 7.388734 7.383731 39 H 13.428850 12.998983 10.608294 9.477517 9.304186 40 H 12.375969 11.388683 9.316608 8.419486 7.843568 41 H 9.910718 8.999262 6.899733 5.948129 5.403755 42 H 4.145440 2.666268 1.086398 2.176399 2.905378 43 H 3.904062 3.175186 1.093001 2.120648 3.560886 16 17 18 19 20 16 C 0.000000 17 C 1.346399 0.000000 18 C 2.412866 1.449183 0.000000 19 C 2.772653 2.381074 1.350117 0.000000 20 C 2.440518 2.730526 2.350615 1.335754 0.000000 21 C 2.639624 3.732612 4.054883 3.638280 2.644948 22 C 3.100804 4.135033 4.640625 4.577985 3.861021 23 C 4.748708 5.590541 6.309159 6.614987 6.126470 24 C 4.819412 5.536516 5.946585 6.131922 5.729617 25 C 6.056273 6.587479 6.803150 7.013433 6.773104 26 C 7.171237 7.702851 8.028439 8.334836 8.100387 27 C 8.360171 8.779980 8.970028 9.279153 9.146566 28 C 8.592712 8.894526 8.856634 9.087359 9.061558 29 C 7.696580 7.957874 7.771106 7.899546 7.904209 30 C 6.388192 6.754387 6.668245 6.773023 6.673021 31 C 9.949521 10.175096 10.051580 10.286450 10.334586 32 H 5.578504 6.238025 6.942816 6.575177 5.731853 33 H 5.522835 6.137567 6.035492 4.945732 3.930641 34 H 1.082034 2.111733 3.398041 3.854521 3.429475 35 H 3.307181 2.186105 1.088457 2.159849 3.326936 36 H 3.478970 4.385714 4.370508 3.695247 2.711680 37 H 5.577225 6.363936 7.170099 7.581711 7.136646 38 H 7.269935 7.892104 8.398993 8.758007 8.443324 39 H 9.244560 9.674302 9.935576 10.295090 10.154429 40 H 8.157090 8.315465 7.942028 7.995303 8.094785 41 H 5.797182 6.124456 5.883712 5.863643 5.783287 42 H 4.304753 5.247014 5.269378 4.266091 2.962124 43 H 4.680919 5.880300 6.294737 5.549958 4.219309 21 22 23 24 25 21 C 0.000000 22 C 1.477153 0.000000 23 C 3.889247 2.423875 0.000000 24 C 3.612191 2.217251 1.367359 0.000000 25 C 4.863770 3.588606 2.539929 1.475897 0.000000 26 C 6.093499 4.721501 3.029759 2.508580 1.400429 27 C 7.278759 5.973955 4.411035 3.779783 2.421912 28 C 7.450192 6.309385 5.210517 4.270783 2.795020 29 C 6.490097 5.520763 4.950568 3.765075 2.421810 30 C 5.130568 4.135887 3.768301 2.485931 1.399889 31 C 8.828367 7.727490 6.621907 5.706215 4.230465 32 H 6.304975 7.325804 9.050346 9.461559 10.889507 33 H 5.010984 6.462669 8.797744 8.609911 9.786124 34 H 2.962565 3.079900 4.316040 4.690161 6.019516 35 H 4.885557 5.277299 6.696180 6.245390 6.910420 36 H 1.085143 2.128390 4.478822 3.909784 4.946449 37 H 4.932025 3.482960 1.080076 2.210874 2.943505 38 H 6.288638 4.841017 2.738707 2.738052 2.162304 39 H 8.220193 6.865898 5.072835 4.653786 3.404691 40 H 6.950832 6.156490 5.889948 4.632648 3.404650 41 H 4.480487 3.741655 4.033840 2.677736 2.146991 42 H 2.758370 4.154021 6.488015 6.216876 7.367283 43 H 3.076810 4.111411 6.090100 6.144411 7.430006 26 27 28 29 30 26 C 0.000000 27 C 1.385499 0.000000 28 C 2.408199 1.399635 0.000000 29 C 2.787589 2.425000 1.399015 0.000000 30 C 2.412719 2.787793 2.408279 1.386057 0.000000 31 C 3.720289 2.454083 1.435446 2.454699 3.721193 32 H 11.919406 13.236854 13.612956 12.730820 11.357099 33 H 11.056839 12.181265 12.176317 11.041199 9.793332 34 H 6.990237 8.252171 8.658443 7.906294 6.579214 35 H 8.089203 8.909414 8.703557 7.627826 6.657721 36 H 6.250215 7.318800 7.318959 6.247412 4.960186 37 H 2.923916 4.254136 5.283866 5.303705 4.304036 38 H 1.084356 2.131403 3.384877 3.871783 3.401476 39 H 2.147077 1.083965 2.156788 3.406799 3.871741 40 H 3.871656 3.406927 2.156191 1.084074 2.147689 41 H 3.391951 3.871096 3.392890 2.145205 1.083341 42 H 8.609915 9.730021 9.774230 8.704860 7.438302 43 H 8.498972 9.723575 10.003606 9.119341 7.804315 31 32 33 34 35 31 C 0.000000 32 H 15.022058 0.000000 33 H 13.465078 4.165620 0.000000 34 H 10.046637 5.512315 6.079445 0.000000 35 H 9.808674 7.970365 7.032336 4.190594 0.000000 36 H 8.636671 6.876034 4.876317 3.972010 5.134108 37 H 6.623877 9.745227 9.775798 5.018206 7.497431 38 H 4.583469 11.782915 11.262612 6.929041 8.530647 39 H 2.674934 14.052409 13.153505 9.056150 9.862396 40 H 2.676019 13.196855 11.227991 8.489823 7.721849 41 H 4.597153 10.724816 8.921461 6.142295 5.904475 42 H 11.081860 5.194617 2.573165 4.781403 6.252558 43 H 11.366371 4.810914 3.530138 4.758662 7.315557 36 37 38 39 40 36 H 0.000000 37 H 5.551284 0.000000 38 H 6.588949 2.281073 0.000000 39 H 8.308911 4.708385 2.454778 0.000000 40 H 6.577766 6.321358 4.955820 4.301701 0.000000 41 H 4.180396 4.774910 4.295211 4.955047 2.476678 42 H 2.493516 7.494851 8.824135 10.685846 8.982448 43 H 3.218097 6.969070 8.504719 10.575877 9.574991 41 42 43 41 H 0.000000 42 H 6.643244 0.000000 43 H 7.204046 1.776959 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3249922 0.0642613 0.0618947 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.0087630890 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2862.9746420045 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ 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-94797.chk" B after Tr= 0.000004 -0.000008 0.000005 Rot= 1.000000 0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36561243. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1807. Iteration 1 A*A^-1 deviation from orthogonality is 2.51D-15 for 3077 3033. Iteration 1 A^-1*A deviation from unit magnitude is 3.00D-15 for 573. Iteration 1 A^-1*A deviation from orthogonality is 2.47D-15 for 2255 2164. Error on total polarization charges = 0.00838 SCF Done: E(RwB97XD) = -1754.31092692 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 0.000001657 -0.000000292 0.000000122 2 9 -0.000000228 -0.000002461 -0.000000192 3 9 -0.000001440 0.000001076 0.000000071 4 8 0.000001485 0.000000572 0.000000096 5 1 0.000001630 0.000000618 0.000000208 6 7 0.000000287 0.000001937 0.000000039 7 7 0.000001465 0.000001321 0.000000213 8 7 0.000000510 0.000001737 0.000000098 9 7 -0.000000028 0.000000027 -0.000000072 10 7 -0.000001647 -0.000001385 -0.000000165 11 6 0.000001068 0.000001294 0.000000227 12 6 -0.000000087 0.000002009 0.000000271 13 6 0.000000449 0.000001859 0.000000074 14 6 0.000000471 0.000000732 0.000000143 15 6 -0.000000298 0.000000332 -0.000000087 16 6 0.000000201 -0.000000913 0.000000071 17 6 -0.000000452 -0.000001605 -0.000000106 18 6 -0.000001552 -0.000001495 -0.000000271 19 6 -0.000001534 -0.000000320 -0.000000230 20 6 -0.000001142 0.000000039 -0.000000060 21 6 0.000000079 0.000000604 0.000000053 22 6 0.000000472 0.000000131 0.000000041 23 6 0.000001418 -0.000000689 0.000000047 24 6 0.000000485 -0.000000457 0.000000033 25 6 0.000000055 -0.000000637 -0.000000031 26 6 0.000000603 -0.000000991 0.000000002 27 6 0.000000184 -0.000001055 -0.000000005 28 6 -0.000000850 -0.000001026 -0.000000078 29 6 -0.000001419 -0.000000751 -0.000000078 30 6 -0.000000938 -0.000000515 -0.000000105 31 6 -0.000001182 -0.000001323 -0.000000342 32 1 0.000001626 0.000001067 0.000000167 33 1 -0.000000702 0.000002445 0.000000088 34 1 0.000000845 -0.000000989 0.000000033 35 1 -0.000001988 -0.000001899 -0.000000335 36 1 -0.000000516 0.000001073 0.000000025 37 1 0.000001917 -0.000001049 0.000000095 38 1 0.000001357 -0.000001078 0.000000041 39 1 0.000000596 -0.000001422 -0.000000050 40 1 -0.000002121 -0.000000629 -0.000000227 41 1 -0.000001339 -0.000000265 -0.000000144 42 1 -0.000000314 0.000002081 0.000000106 43 1 0.000000916 0.000002292 0.000000215 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002461 RMS 0.000000970 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000304 RMS 0.000000074 Search for a local minimum. Step number 120 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 21 120 DE= -5.82D-11 DEPred=-3.25D-11 R= 1.79D+00 Trust test= 1.79D+00 RLast= 7.53D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 0 0 0 -1 ITU= -1 0 -1 -1 0 -1 0 -1 -1 -1 -1 0 0 0 -1 -1 0 -1 -1 0 ITU= 0 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 -1 0 0 0 -1 0 -1 0 ITU= -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 ITU= -1 0 0 -1 0 -1 -1 -1 -1 0 -1 -1 0 -1 -1 0 0 0 0 0 Eigenvalues --- 0.00221 0.00268 0.00364 0.00982 0.01164 Eigenvalues --- 0.01276 0.01558 0.01590 0.01688 0.01818 Eigenvalues --- 0.01867 0.01975 0.01990 0.02057 0.02102 Eigenvalues --- 0.02117 0.02144 0.02158 0.02165 0.02198 Eigenvalues --- 0.02212 0.02226 0.02257 0.02274 0.02391 Eigenvalues --- 0.02466 0.02530 0.02553 0.02601 0.02808 Eigenvalues --- 0.03241 0.03550 0.05079 0.05411 0.05500 Eigenvalues --- 0.05827 0.06322 0.06630 0.07126 0.07309 Eigenvalues --- 0.07927 0.08263 0.09242 0.10426 0.12347 Eigenvalues --- 0.13162 0.15153 0.15855 0.15914 0.15969 Eigenvalues --- 0.15994 0.16002 0.16010 0.16038 0.16131 Eigenvalues --- 0.16734 0.17801 0.19288 0.20636 0.20838 Eigenvalues --- 0.22017 0.22683 0.22863 0.22987 0.23846 Eigenvalues --- 0.24036 0.24290 0.24661 0.24779 0.25018 Eigenvalues --- 0.25125 0.25535 0.25858 0.26033 0.28261 Eigenvalues --- 0.29539 0.30095 0.30459 0.30981 0.32474 Eigenvalues --- 0.33237 0.34041 0.34414 0.34843 0.35014 Eigenvalues --- 0.35158 0.35204 0.35291 0.35391 0.35418 Eigenvalues --- 0.35447 0.35474 0.35625 0.35705 0.35792 Eigenvalues --- 0.36005 0.36223 0.36906 0.40672 0.42211 Eigenvalues --- 0.42425 0.42616 0.44231 0.45842 0.46643 Eigenvalues --- 0.46832 0.47933 0.48364 0.49100 0.50498 Eigenvalues --- 0.51287 0.51421 0.52036 0.52742 0.53523 Eigenvalues --- 0.55032 0.56215 0.56862 0.58200 0.61259 Eigenvalues --- 0.64732 0.68179 1.28582 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 120 119 118 117 116 115 114 113 112 111 RFO step: Lambda=-1.00912992D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.52948 0.47052 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000618 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29304 -0.00000 -0.00000 0.00000 0.00000 3.29304 R2 3.24018 -0.00000 -0.00000 -0.00000 -0.00000 3.24018 R3 2.53678 0.00000 0.00000 -0.00000 0.00000 2.53678 R4 2.55221 -0.00000 0.00000 0.00000 0.00000 2.55221 R5 1.84800 -0.00000 0.00000 -0.00000 0.00000 1.84800 R6 2.60080 -0.00000 -0.00000 -0.00000 -0.00000 2.60080 R7 2.55997 0.00000 -0.00000 0.00000 0.00000 2.55997 R8 2.49910 0.00000 0.00000 0.00000 0.00000 2.49910 R9 2.55995 -0.00000 0.00000 0.00000 0.00000 2.55995 R10 2.49648 -0.00000 0.00000 -0.00000 -0.00000 2.49648 R11 2.53354 -0.00000 0.00000 0.00000 0.00000 2.53354 R12 2.74557 -0.00000 -0.00000 0.00000 -0.00000 2.74557 R13 2.45942 -0.00000 -0.00000 0.00000 -0.00000 2.45942 R14 2.60205 0.00000 -0.00000 0.00000 0.00000 2.60205 R15 2.19169 0.00000 -0.00000 0.00000 0.00000 2.19169 R16 2.04129 0.00000 0.00000 -0.00000 0.00000 2.04129 R17 2.04008 -0.00000 0.00000 -0.00000 -0.00000 2.04008 R18 2.86815 -0.00000 -0.00000 0.00000 0.00000 2.86815 R19 2.05300 -0.00000 -0.00000 -0.00000 -0.00000 2.05300 R20 2.06547 0.00000 0.00000 -0.00000 -0.00000 2.06547 R21 2.96815 -0.00000 0.00000 -0.00000 0.00000 2.96816 R22 2.77703 0.00000 -0.00000 -0.00000 -0.00000 2.77703 R23 2.79643 -0.00000 -0.00000 0.00000 -0.00000 2.79643 R24 2.77796 -0.00000 -0.00000 -0.00000 -0.00000 2.77796 R25 2.99340 0.00000 0.00000 0.00000 0.00000 2.99340 R26 2.54433 0.00000 0.00000 -0.00000 0.00000 2.54433 R27 2.04475 -0.00000 -0.00000 -0.00000 -0.00000 2.04475 R28 2.73856 0.00000 -0.00000 0.00000 -0.00000 2.73856 R29 2.55135 0.00000 0.00000 -0.00000 0.00000 2.55135 R30 2.05689 0.00000 0.00000 -0.00000 0.00000 2.05689 R31 2.52421 -0.00000 0.00000 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-0.00000 -0.00000 -0.00000 -0.00185 D109 0.00090 0.00000 0.00000 -0.00000 0.00000 0.00090 D110 3.14146 0.00000 0.00000 -0.00000 0.00000 3.14146 D111 -3.13897 0.00000 0.00000 0.00000 0.00000 -3.13897 D112 0.00159 -0.00000 0.00000 -0.00000 0.00000 0.00159 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000035 0.000006 NO RMS Displacement 0.000006 0.000004 NO Predicted change in Energy=-1.582259D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.698658 5.255603 7.297041 2 9 0 -1.098343 8.020896 3.889262 3 9 0 3.916412 9.708272 4.006351 4 8 0 3.114782 5.639111 4.848439 5 1 0 3.293413 5.419489 3.912394 6 7 0 5.245552 7.458532 0.932344 7 7 0 4.379151 6.034004 2.446602 8 7 0 4.970316 7.082078 3.068849 9 7 0 2.057554 7.509878 8.469822 10 7 0 -0.507743 9.397704 15.390463 11 6 0 4.568108 6.309410 1.168439 12 6 0 5.475825 7.918186 2.150790 13 6 0 4.955347 7.170348 4.518982 14 6 0 3.553392 6.928325 5.047694 15 6 0 2.441487 8.032683 4.942342 16 6 0 1.081361 7.560703 4.600112 17 6 0 0.136009 8.437700 4.212843 18 6 0 0.376394 9.857417 4.376392 19 6 0 1.664976 10.258644 4.339110 20 6 0 2.680473 9.398549 4.454193 21 6 0 3.101093 7.551021 6.299585 22 6 0 2.320476 6.882252 7.360418 23 6 0 1.044237 5.475803 8.866500 24 6 0 1.333883 6.725479 9.339877 25 6 0 0.939467 7.282816 10.648344 26 6 0 0.403409 6.470790 11.655547 27 6 0 0.027348 7.009764 12.875257 28 6 0 0.189731 8.380491 13.107030 29 6 0 0.730835 9.201252 12.111640 30 6 0 1.101354 8.651355 10.894479 31 6 0 -0.196000 8.943290 14.369953 32 1 0 4.204385 5.657439 0.387749 33 1 0 5.989664 8.831466 2.410302 34 1 0 0.851255 6.506424 4.679762 35 1 0 -0.454215 10.488480 4.687175 36 1 0 3.741236 8.326372 6.707729 37 1 0 0.481659 4.685461 9.341294 38 1 0 0.286196 5.404475 11.497243 39 1 0 -0.385500 6.374019 13.650088 40 1 0 0.857197 10.262465 12.293506 41 1 0 1.520936 9.280580 10.118814 42 1 0 5.341395 8.145028 4.803988 43 1 0 5.601834 6.391943 4.932252 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.204135 0.000000 3 F 5.964339 5.292326 0.000000 4 O 2.854494 4.933897 4.231996 0.000000 5 H 3.745121 5.104446 4.334814 0.977917 0.000000 6 N 7.612011 7.021724 4.034533 4.815212 4.104782 7 N 5.596222 6.002661 4.018356 2.742879 1.924838 8 N 5.649545 6.195407 2.981026 2.948236 2.507543 9 N 2.566316 5.585907 5.311391 4.210928 5.164031 10 N 9.355677 11.598364 12.217512 11.763672 12.728748 11 C 6.848650 6.514655 4.475568 4.012961 3.153743 12 C 6.916664 6.800920 3.013185 4.248060 3.756282 13 C 4.689337 6.145498 2.789845 2.416797 2.489072 14 C 3.361190 4.916738 2.990700 1.376282 1.906063 15 C 3.715990 3.693171 2.420554 2.488238 2.935192 16 C 3.601106 2.338417 3.605845 2.808733 3.154509 17 C 4.698924 1.342407 3.993549 4.136323 4.378249 18 C 5.608499 2.405193 3.562429 5.051306 5.330994 19 C 5.812135 3.584105 2.341495 4.868411 5.123603 20 C 5.119545 4.061591 1.350570 3.804921 4.062284 21 C 2.868917 4.864741 3.252292 2.400294 3.206103 22 C 1.742603 5.003375 4.667244 2.913137 3.869774 23 C 1.714631 5.986739 7.055795 4.523123 5.441060 24 C 2.542986 6.107622 6.634231 4.952254 5.916328 25 C 3.989636 7.098072 7.672100 6.408795 7.374691 26 C 4.706477 8.060600 9.018463 7.374276 8.331492 27 C 6.081682 9.112502 10.053072 8.708659 9.671043 28 C 6.767405 9.314274 9.923383 9.180164 10.146019 29 C 6.299619 8.505683 8.723571 8.433632 9.385956 30 C 4.982918 7.369479 7.515846 7.048553 7.999974 31 C 8.198467 10.559826 11.175929 10.608398 11.573837 32 H 7.360601 6.779782 5.439343 4.591875 3.648234 33 H 7.421573 7.285889 2.759444 4.939695 4.600830 34 H 3.022051 2.592190 4.483358 2.429863 2.781082 35 H 6.231313 2.672178 4.491618 6.023298 6.351351 36 H 3.734842 5.608797 3.039372 3.327278 4.057636 37 H 2.446451 6.583783 8.092453 5.294199 6.157737 38 H 4.433837 8.163577 9.370945 7.229284 8.159259 39 H 6.779070 9.924419 11.073634 9.500584 10.453144 40 H 7.123300 8.915161 8.851151 9.049924 9.981613 41 H 4.918784 6.874209 6.579015 6.601325 7.521259 42 H 5.275758 6.505563 2.260649 3.352521 3.523880 43 H 4.703007 6.973786 3.833533 2.599848 2.704549 6 7 8 9 10 6 N 0.000000 7 N 2.252311 0.000000 8 N 2.186807 1.354668 0.000000 9 N 8.184103 6.621721 6.151236 0.000000 10 N 15.681134 14.238670 13.681864 7.618392 0.000000 11 C 1.354677 1.321081 2.090537 7.813718 15.413234 12 C 1.322467 2.200077 1.340690 7.195934 14.604143 13 C 3.609881 2.432702 1.452894 4.911377 12.369137 14 C 4.481141 2.871822 2.438676 3.779775 11.382597 15 C 4.926713 3.738712 3.287643 3.586621 10.941868 16 C 5.550085 4.224196 4.206877 3.991264 11.060356 17 C 6.150436 5.186676 5.149461 4.761834 11.237224 18 C 6.428438 5.862135 5.524155 5.009332 11.059059 19 C 5.680422 5.366181 4.757037 4.977210 11.295766 20 C 4.769352 4.270373 3.539576 4.481114 11.391519 21 C 5.780530 4.333618 3.761855 2.408442 9.953793 22 C 7.085782 5.394743 5.047687 1.301468 8.877383 23 C 9.194188 7.255917 7.183799 2.306865 7.768657 24 C 9.301888 7.567630 7.257864 1.376944 6.866000 25 C 10.628918 8.981064 8.587012 2.459193 5.390256 26 C 11.807161 10.040018 9.744828 3.736942 4.831834 27 C 13.040867 11.342272 10.981976 4.876444 3.509251 28 C 13.214927 11.691961 11.193969 5.074488 2.595237 29 C 12.181806 10.805305 10.209611 4.228920 3.510462 30 C 10.855474 9.431919 8.869722 2.845391 4.833229 31 C 14.573411 13.098177 12.564628 6.476474 1.159791 32 H 2.150476 2.100290 3.131220 8.565064 16.164007 33 H 2.150119 3.228136 2.129111 7.343423 14.526578 34 H 5.853161 4.201932 4.460166 4.102028 11.177007 35 H 7.467709 6.944346 6.606670 5.430421 10.758858 36 H 6.030852 4.880480 4.037369 2.570296 9.725813 37 H 10.054603 8.034040 8.076842 3.349663 7.731532 38 H 11.850377 9.953024 9.787397 4.090930 5.633239 39 H 13.950839 12.179311 11.880603 5.838993 3.490920 40 H 12.497828 11.280317 10.588999 4.861908 3.493138 41 H 10.078881 8.807524 8.150683 2.478411 5.649737 42 H 3.933203 3.307506 2.068397 4.962395 12.159567 43 H 4.154974 2.793122 2.085035 5.130896 12.479411 11 12 13 14 15 11 C 0.000000 12 C 2.092157 0.000000 13 C 3.480992 2.537418 0.000000 14 C 4.057255 3.614917 1.517758 0.000000 15 C 4.662030 4.124691 2.691161 1.570681 0.000000 16 C 5.049705 5.043639 3.894448 2.590592 1.479807 17 C 5.782864 5.747660 4.992586 3.828014 2.451823 18 C 6.360014 5.892208 5.311071 4.373047 2.813283 19 C 5.837617 4.978861 4.516244 3.893486 2.433466 20 C 4.888980 3.912945 3.184985 2.686305 1.470031 21 C 5.479269 4.794441 2.598792 1.469543 1.584042 22 C 6.612156 6.178156 3.885783 2.621240 2.680528 23 C 8.507215 8.408625 6.088446 4.794680 4.887634 24 C 8.798052 8.382196 6.045985 4.836342 4.719522 25 C 10.197213 9.653531 7.328644 6.190763 5.947842 26 C 11.284954 10.870361 8.493531 7.334538 7.187517 27 C 12.576111 12.063388 9.702489 8.585474 8.354973 28 C 12.883692 12.173566 9.895964 8.853017 8.476645 29 C 11.951613 11.107642 8.922977 7.939292 7.462622 30 C 10.587678 9.804368 7.595630 6.570100 6.132426 31 C 14.279846 13.510306 11.257057 10.248051 9.831856 32 H 1.080203 3.136216 4.463174 4.873810 5.430829 33 H 3.150208 1.079563 2.876744 4.063644 4.431572 34 H 5.116952 5.456686 4.160555 2.759514 2.219742 35 H 7.420907 6.942985 6.348358 5.372671 3.805409 36 H 5.952780 4.892965 2.757004 2.178426 2.211830 37 H 9.280724 9.332500 7.031589 5.735938 5.864777 38 H 11.217748 10.982130 8.579942 7.388733 7.383731 39 H 13.428848 12.998979 10.608293 9.477516 9.304186 40 H 12.375969 11.388681 9.316611 8.419487 7.843566 41 H 9.910717 8.999260 6.899737 5.948130 5.403751 42 H 4.145440 2.666268 1.086398 2.176399 2.905379 43 H 3.904061 3.175189 1.093001 2.120648 3.560887 16 17 18 19 20 16 C 0.000000 17 C 1.346399 0.000000 18 C 2.412866 1.449183 0.000000 19 C 2.772654 2.381075 1.350117 0.000000 20 C 2.440518 2.730526 2.350615 1.335755 0.000000 21 C 2.639625 3.732615 4.054888 3.638284 2.644948 22 C 3.100805 4.135038 4.640632 4.577991 3.861022 23 C 4.748710 5.590549 6.309170 6.614994 6.126471 24 C 4.819413 5.536523 5.946596 6.131929 5.729617 25 C 6.056274 6.587486 6.803161 7.013441 6.773103 26 C 7.171240 7.702862 8.028453 8.334845 8.100387 27 C 8.360173 8.779990 8.970043 9.279162 9.146566 28 C 8.592712 8.894534 8.856647 9.087367 9.061557 29 C 7.696578 7.957878 7.771116 7.899552 7.904208 30 C 6.388190 6.754391 6.668254 6.773028 6.673020 31 C 9.949522 10.175104 10.051593 10.286457 10.334585 32 H 5.578503 6.238018 6.942809 6.575175 5.731856 33 H 5.522820 6.137546 6.035468 4.945711 3.930626 34 H 1.082034 2.111733 3.398041 3.854522 3.429476 35 H 3.307181 2.186104 1.088457 2.159849 3.326935 36 H 3.478970 4.385717 4.370514 3.695252 2.711680 37 H 5.577228 6.363944 7.170109 7.581719 7.136647 38 H 7.269939 7.892116 8.399009 8.758017 8.443325 39 H 9.244564 9.674314 9.935592 10.295100 10.154430 40 H 8.157087 8.315468 7.942036 7.995307 8.094783 41 H 5.797178 6.124457 5.883717 5.863646 5.783284 42 H 4.304752 5.247013 5.269378 4.266091 2.962124 43 H 4.680918 5.880298 6.294737 5.549958 4.219309 21 22 23 24 25 21 C 0.000000 22 C 1.477153 0.000000 23 C 3.889247 2.423875 0.000000 24 C 3.612191 2.217250 1.367359 0.000000 25 C 4.863770 3.588606 2.539929 1.475897 0.000000 26 C 6.093498 4.721501 3.029759 2.508580 1.400429 27 C 7.278758 5.973955 4.411035 3.779783 2.421912 28 C 7.450192 6.309385 5.210517 4.270783 2.795019 29 C 6.490098 5.520763 4.950568 3.765075 2.421810 30 C 5.130569 4.135887 3.768301 2.485931 1.399889 31 C 8.828367 7.727490 6.621907 5.706215 4.230465 32 H 6.304975 7.325803 9.050345 9.461558 10.889506 33 H 5.010978 6.462664 8.797739 8.609906 9.786119 34 H 2.962563 3.079898 4.316039 4.690159 6.019513 35 H 4.885565 5.277311 6.696196 6.245407 6.910439 36 H 1.085143 2.128391 4.478822 3.909784 4.946450 37 H 4.932025 3.482960 1.080076 2.210874 2.943504 38 H 6.288637 4.841016 2.738708 2.738052 2.162304 39 H 8.220192 6.865898 5.072835 4.653786 3.404691 40 H 6.950833 6.156491 5.889948 4.632648 3.404650 41 H 4.480489 3.741655 4.033839 2.677736 2.146991 42 H 2.758371 4.154021 6.488015 6.216877 7.367284 43 H 3.076811 4.111412 6.090100 6.144413 7.430008 26 27 28 29 30 26 C 0.000000 27 C 1.385499 0.000000 28 C 2.408199 1.399635 0.000000 29 C 2.787589 2.425000 1.399015 0.000000 30 C 2.412719 2.787793 2.408279 1.386057 0.000000 31 C 3.720289 2.454083 1.435446 2.454699 3.721193 32 H 11.919405 13.236853 13.612956 12.730820 11.357099 33 H 11.056834 12.181259 12.176312 11.041194 9.793327 34 H 6.990236 8.252170 8.658440 7.906289 6.579208 35 H 8.089224 8.909436 8.703576 7.627842 6.657736 36 H 6.250214 7.318799 7.318960 6.247414 4.960188 37 H 2.923916 4.254136 5.283866 5.303704 4.304035 38 H 1.084356 2.131403 3.384877 3.871783 3.401476 39 H 2.147077 1.083965 2.156788 3.406799 3.871741 40 H 3.871656 3.406927 2.156191 1.084074 2.147689 41 H 3.391951 3.871096 3.392890 2.145205 1.083341 42 H 8.609915 9.730021 9.774231 8.704864 7.438306 43 H 8.498972 9.723575 10.003608 9.119345 7.804319 31 32 33 34 35 31 C 0.000000 32 H 15.022058 0.000000 33 H 13.465073 4.165620 0.000000 34 H 10.046634 5.512316 6.079434 0.000000 35 H 9.808694 7.970356 7.032312 4.190593 0.000000 36 H 8.636671 6.876035 4.876312 3.972009 5.134117 37 H 6.623876 9.745225 9.775793 5.018206 7.497447 38 H 4.583469 11.782913 11.262606 6.929042 8.530670 39 H 2.674934 14.052408 13.153499 9.056149 9.862420 40 H 2.676019 13.196855 11.227987 8.489816 7.721862 41 H 4.597153 10.724816 8.921456 6.142288 5.904486 42 H 11.081862 5.194617 2.573165 4.781402 6.252560 43 H 11.366373 4.810911 3.530144 4.758662 7.315559 36 37 38 39 40 36 H 0.000000 37 H 5.551284 0.000000 38 H 6.588948 2.281074 0.000000 39 H 8.308910 4.708386 2.454778 0.000000 40 H 6.577769 6.321358 4.955820 4.301701 0.000000 41 H 4.180400 4.774909 4.295211 4.955047 2.476678 42 H 2.493516 7.494851 8.824133 10.685845 8.982453 43 H 3.218098 6.969070 8.504716 10.575876 9.574997 41 42 43 41 H 0.000000 42 H 6.643250 0.000000 43 H 7.204052 1.776959 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3249922 0.0642613 0.0618947 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.0087492948 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2862.9746282109 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ 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-94797.chk" B after Tr= -0.000005 0.000006 -0.000004 Rot= 1.000000 -0.000000 0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36561243. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2120. Iteration 1 A*A^-1 deviation from orthogonality is 2.20D-15 for 3316 2667. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2120. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2257 184. Error on total polarization charges = 0.00838 SCF Done: E(RwB97XD) = -1754.31092692 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 0.000001595 -0.000000294 0.000000090 2 9 -0.000000183 -0.000002432 -0.000000163 3 9 -0.000001450 0.000001044 -0.000000066 4 8 0.000001466 0.000000498 0.000000147 5 1 0.000001633 0.000000643 0.000000177 6 7 0.000000428 0.000001766 0.000000130 7 7 0.000001193 0.000001381 0.000000183 8 7 0.000000473 0.000001734 0.000000156 9 7 0.000000026 -0.000000015 0.000000012 10 7 -0.000001613 -0.000001414 -0.000000232 11 6 0.000001134 0.000001381 0.000000167 12 6 -0.000000004 0.000002031 0.000000132 13 6 0.000000439 0.000001825 0.000000119 14 6 0.000000512 0.000000862 0.000000070 15 6 -0.000000235 0.000000093 -0.000000008 16 6 0.000000111 -0.000000859 -0.000000088 17 6 -0.000000490 -0.000001691 -0.000000110 18 6 -0.000001544 -0.000001331 -0.000000175 19 6 -0.000001652 -0.000000490 -0.000000161 20 6 -0.000001039 0.000000270 -0.000000099 21 6 0.000000027 0.000000636 0.000000104 22 6 0.000000460 0.000000144 0.000000035 23 6 0.000001382 -0.000000654 0.000000063 24 6 0.000000501 -0.000000447 0.000000016 25 6 0.000000056 -0.000000653 -0.000000037 26 6 0.000000560 -0.000000958 -0.000000038 27 6 0.000000120 -0.000001183 -0.000000080 28 6 -0.000000810 -0.000001056 -0.000000158 29 6 -0.000001299 -0.000000713 -0.000000155 30 6 -0.000000890 -0.000000548 -0.000000102 31 6 -0.000001279 -0.000001209 -0.000000093 32 1 0.000001625 0.000001072 0.000000189 33 1 -0.000000658 0.000002422 0.000000095 34 1 0.000000856 -0.000001032 -0.000000015 35 1 -0.000001955 -0.000001934 -0.000000227 36 1 -0.000000501 0.000001098 0.000000027 37 1 0.000001917 -0.000001040 0.000000085 38 1 0.000001299 -0.000001058 0.000000026 39 1 0.000000530 -0.000001410 -0.000000045 40 1 -0.000002064 -0.000000619 -0.000000184 41 1 -0.000001292 -0.000000278 -0.000000107 42 1 -0.000000299 0.000002117 0.000000110 43 1 0.000000915 0.000002300 0.000000210 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002432 RMS 0.000000960 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000205 RMS 0.000000053 Search for a local minimum. Step number 121 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 121 DE= 4.55D-12 DEPred=-1.58D-11 R=-2.87D-01 Trust test=-2.87D-01 RLast= 3.72D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 0 0 0 ITU= -1 -1 0 -1 -1 0 -1 0 -1 -1 -1 -1 0 0 0 -1 -1 0 -1 -1 ITU= 0 0 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 -1 0 0 0 -1 0 -1 ITU= 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 ITU= 0 -1 0 0 -1 0 -1 -1 -1 -1 0 -1 -1 0 -1 -1 0 0 0 0 Eigenvalues --- 0.00221 0.00268 0.00364 0.00982 0.01164 Eigenvalues --- 0.01276 0.01558 0.01590 0.01688 0.01818 Eigenvalues --- 0.01867 0.01975 0.01990 0.02057 0.02102 Eigenvalues --- 0.02117 0.02144 0.02158 0.02165 0.02198 Eigenvalues --- 0.02212 0.02226 0.02257 0.02274 0.02391 Eigenvalues --- 0.02466 0.02530 0.02553 0.02601 0.02808 Eigenvalues --- 0.03241 0.03550 0.05079 0.05411 0.05500 Eigenvalues --- 0.05827 0.06322 0.06630 0.07126 0.07309 Eigenvalues --- 0.07927 0.08263 0.09242 0.10426 0.12347 Eigenvalues --- 0.13162 0.15153 0.15855 0.15914 0.15969 Eigenvalues --- 0.15994 0.16002 0.16010 0.16038 0.16131 Eigenvalues --- 0.16734 0.17801 0.19288 0.20636 0.20838 Eigenvalues --- 0.22017 0.22683 0.22863 0.22987 0.23846 Eigenvalues --- 0.24036 0.24290 0.24661 0.24779 0.25018 Eigenvalues --- 0.25125 0.25535 0.25858 0.26033 0.28261 Eigenvalues --- 0.29539 0.30095 0.30459 0.30981 0.32474 Eigenvalues --- 0.33237 0.34041 0.34414 0.34843 0.35014 Eigenvalues --- 0.35158 0.35204 0.35291 0.35391 0.35418 Eigenvalues --- 0.35447 0.35474 0.35625 0.35705 0.35792 Eigenvalues --- 0.36005 0.36223 0.36906 0.40672 0.42211 Eigenvalues --- 0.42425 0.42616 0.44231 0.45842 0.46643 Eigenvalues --- 0.46832 0.47933 0.48364 0.49100 0.50498 Eigenvalues --- 0.51287 0.51421 0.52036 0.52742 0.53523 Eigenvalues --- 0.55032 0.56215 0.56862 0.58200 0.61259 Eigenvalues --- 0.64732 0.68179 1.28582 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 121 120 119 118 117 116 115 114 113 112 RFO step: Lambda=-5.75297829D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.56923 0.43077 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001194 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29304 -0.00000 -0.00000 -0.00000 -0.00000 3.29304 R2 3.24018 0.00000 0.00000 -0.00000 0.00000 3.24018 R3 2.53678 0.00000 -0.00000 0.00000 0.00000 2.53678 R4 2.55221 -0.00000 -0.00000 -0.00000 -0.00000 2.55221 R5 1.84800 -0.00000 -0.00000 0.00000 0.00000 1.84800 R6 2.60080 0.00000 0.00000 0.00000 0.00000 2.60080 R7 2.55997 -0.00000 -0.00000 -0.00000 -0.00000 2.55997 R8 2.49910 0.00000 -0.00000 0.00000 0.00000 2.49910 R9 2.55995 -0.00000 -0.00000 -0.00000 -0.00000 2.55995 R10 2.49648 0.00000 0.00000 0.00000 0.00000 2.49648 R11 2.53354 0.00000 -0.00000 -0.00000 -0.00000 2.53354 R12 2.74557 -0.00000 0.00000 -0.00000 -0.00000 2.74557 R13 2.45942 -0.00000 0.00000 0.00000 0.00000 2.45942 R14 2.60205 -0.00000 -0.00000 0.00000 0.00000 2.60205 R15 2.19169 -0.00000 -0.00000 0.00000 -0.00000 2.19169 R16 2.04129 -0.00000 -0.00000 0.00000 0.00000 2.04129 R17 2.04008 0.00000 0.00000 -0.00000 0.00000 2.04008 R18 2.86815 0.00000 -0.00000 0.00000 -0.00000 2.86815 R19 2.05300 0.00000 0.00000 -0.00000 -0.00000 2.05300 R20 2.06547 -0.00000 0.00000 -0.00000 -0.00000 2.06547 R21 2.96816 0.00000 -0.00000 0.00000 0.00000 2.96816 R22 2.77703 0.00000 0.00000 -0.00000 -0.00000 2.77703 R23 2.79643 0.00000 0.00000 -0.00000 -0.00000 2.79643 R24 2.77796 0.00000 0.00000 -0.00000 -0.00000 2.77796 R25 2.99340 -0.00000 -0.00000 0.00000 0.00000 2.99340 R26 2.54433 -0.00000 -0.00000 0.00000 0.00000 2.54433 R27 2.04475 -0.00000 0.00000 -0.00000 -0.00000 2.04475 R28 2.73856 0.00000 0.00000 -0.00000 -0.00000 2.73856 R29 2.55135 0.00000 -0.00000 0.00000 0.00000 2.55135 R30 2.05689 0.00000 -0.00000 0.00000 0.00000 2.05689 R31 2.52421 0.00000 -0.00000 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-0.00000 0.02182 D91 0.00885 0.00000 0.00000 -0.00000 -0.00000 0.00885 D92 -3.12023 -0.00000 -0.00000 -0.00000 -0.00000 -3.12023 D93 3.13425 0.00000 -0.00000 0.00000 0.00000 3.13425 D94 -0.00632 -0.00000 -0.00000 0.00000 0.00000 -0.00632 D95 -0.00689 0.00000 -0.00000 0.00000 0.00000 -0.00689 D96 3.13573 -0.00000 0.00000 0.00000 0.00000 3.13573 D97 -0.00478 -0.00000 -0.00000 0.00000 0.00000 -0.00478 D98 -3.14010 -0.00000 -0.00000 -0.00000 -0.00000 -3.14010 D99 3.12451 -0.00000 0.00000 0.00000 0.00000 3.12451 D100 -0.01082 0.00000 0.00000 0.00000 0.00000 -0.01082 D101 -0.00135 0.00000 -0.00000 0.00000 0.00000 -0.00135 D102 -3.13954 0.00000 -0.00000 0.00000 0.00000 -3.13954 D103 3.13399 0.00000 0.00000 0.00000 0.00000 3.13399 D104 -0.00420 0.00000 -0.00000 0.00000 0.00000 -0.00420 D105 0.00328 0.00000 0.00000 -0.00000 -0.00000 0.00328 D106 -3.14003 0.00000 0.00000 -0.00000 -0.00000 -3.14003 D107 3.14146 0.00000 0.00000 -0.00000 -0.00000 3.14146 D108 -0.00185 0.00000 0.00000 -0.00000 -0.00000 -0.00185 D109 0.00090 -0.00000 -0.00000 -0.00000 -0.00000 0.00090 D110 3.14146 -0.00000 -0.00000 0.00000 -0.00000 3.14146 D111 -3.13897 -0.00000 -0.00000 -0.00000 -0.00000 -3.13897 D112 0.00159 0.00000 -0.00000 -0.00000 -0.00000 0.00159 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 0.000012 0.000004 NO Predicted change in Energy=-7.661730D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.698646 5.255609 7.297037 2 9 0 -1.098342 8.020882 3.889240 3 9 0 3.916407 9.708273 4.006350 4 8 0 3.114784 5.639113 4.848443 5 1 0 3.293415 5.419490 3.912399 6 7 0 5.245560 7.458533 0.932350 7 7 0 4.379152 6.034009 2.446607 8 7 0 4.970318 7.082081 3.068855 9 7 0 2.057551 7.509880 8.469823 10 7 0 -0.507724 9.397698 15.390475 11 6 0 4.568114 6.309413 1.168444 12 6 0 5.475831 7.918188 2.150796 13 6 0 4.955346 7.170353 4.518987 14 6 0 3.553390 6.928328 5.047696 15 6 0 2.441482 8.032683 4.942337 16 6 0 1.081359 7.560698 4.600104 17 6 0 0.136007 8.437690 4.212826 18 6 0 0.376387 9.857409 4.376371 19 6 0 1.664968 10.258639 4.339094 20 6 0 2.680466 9.398547 4.454186 21 6 0 3.101085 7.551026 6.299584 22 6 0 2.320468 6.882257 7.360418 23 6 0 1.044227 5.475808 8.866498 24 6 0 1.333879 6.725482 9.339878 25 6 0 0.939467 7.282817 10.648346 26 6 0 0.403400 6.470792 11.655545 27 6 0 0.027344 7.009764 12.875258 28 6 0 0.189740 8.380488 13.107038 29 6 0 0.730854 9.201248 12.111652 30 6 0 1.101368 8.651353 10.894488 31 6 0 -0.195986 8.943285 14.369963 32 1 0 4.204391 5.657441 0.387754 33 1 0 5.989671 8.831467 2.410309 34 1 0 0.851255 6.506418 4.679756 35 1 0 -0.454226 10.488470 4.687146 36 1 0 3.741225 8.326381 6.707728 37 1 0 0.481648 4.685466 9.341291 38 1 0 0.286175 5.404479 11.497236 39 1 0 -0.385512 6.374019 13.650086 40 1 0 0.857227 10.262459 12.293523 41 1 0 1.520957 9.280577 10.118827 42 1 0 5.341392 8.145033 4.803993 43 1 0 5.601833 6.391950 4.932260 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.204129 0.000000 3 F 5.964336 5.292326 0.000000 4 O 2.854493 4.933896 4.231995 0.000000 5 H 3.745120 5.104440 4.334813 0.977917 0.000000 6 N 7.612011 7.021718 4.034532 4.815214 4.104784 7 N 5.596221 6.002650 4.018352 2.742879 1.924838 8 N 5.649546 6.195403 2.981025 2.948237 2.507544 9 N 2.566316 5.585922 5.311391 4.210927 5.164030 10 N 9.355677 11.598399 12.217515 11.763671 12.728747 11 C 6.848649 6.514643 4.475565 4.012962 3.153745 12 C 6.916665 6.800919 3.013186 4.248062 3.756285 13 C 4.689339 6.145496 2.789844 2.416797 2.489073 14 C 3.361190 4.916738 2.990699 1.376282 1.906063 15 C 3.715986 3.693171 2.420553 2.488238 2.935189 16 C 3.601101 2.338417 3.605845 2.808732 3.154505 17 C 4.698919 1.342407 3.993550 4.136322 4.378243 18 C 5.608495 2.405193 3.562429 5.051306 5.330989 19 C 5.812131 3.584106 2.341495 4.868411 5.123599 20 C 5.119542 4.061591 1.350569 3.804920 4.062282 21 C 2.868917 4.864742 3.252290 2.400294 3.206102 22 C 1.742603 5.003380 4.667243 2.913136 3.869773 23 C 1.714631 5.986744 7.055793 4.523122 5.441058 24 C 2.542986 6.107636 6.634230 4.952252 5.916327 25 C 3.989636 7.098093 7.672101 6.408794 7.374690 26 C 4.706477 8.060614 9.018464 7.374275 8.331491 27 C 6.081682 9.112521 10.053074 8.708658 9.671041 28 C 6.767405 9.314305 9.923385 9.180163 10.146018 29 C 6.299619 8.505721 8.723574 8.433631 9.385956 30 C 4.982918 7.369513 7.515848 7.048553 7.999974 31 C 8.198467 10.559859 11.175932 10.608397 11.573836 32 H 7.360599 6.779766 5.439339 4.591876 3.648235 33 H 7.421575 7.285892 2.759449 4.939697 4.600832 34 H 3.022044 2.592190 4.483359 2.429863 2.781078 35 H 6.231310 2.672177 4.491618 6.023298 6.351347 36 H 3.734843 5.608798 3.039368 3.327278 4.057636 37 H 2.446451 6.583786 8.092450 5.294198 6.157735 38 H 4.433836 8.163581 9.370944 7.229282 8.159257 39 H 6.779069 9.924434 11.073635 9.500582 10.453142 40 H 7.123300 8.915206 8.851155 9.049923 9.981613 41 H 4.918784 6.874250 6.579018 6.601325 7.521260 42 H 5.275760 6.505564 2.260649 3.352521 3.523880 43 H 4.703011 6.973784 3.833532 2.599847 2.704549 6 7 8 9 10 6 N 0.000000 7 N 2.252311 0.000000 8 N 2.186807 1.354668 0.000000 9 N 8.184103 6.621719 6.151235 0.000000 10 N 15.681135 14.238668 13.681862 7.618392 0.000000 11 C 1.354677 1.321081 2.090537 7.813718 15.413234 12 C 1.322467 2.200077 1.340690 7.195934 14.604142 13 C 3.609881 2.432702 1.452894 4.911375 12.369132 14 C 4.481141 2.871821 2.438675 3.779774 11.382596 15 C 4.926712 3.738707 3.287642 3.586626 10.941876 16 C 5.550083 4.224188 4.206875 3.991273 11.060373 17 C 6.150431 5.186665 5.149457 4.761847 11.237252 18 C 6.428431 5.862125 5.524151 5.009347 11.059090 19 C 5.680417 5.366172 4.757033 4.977220 11.295788 20 C 4.769349 4.270366 3.539573 4.481119 11.391530 21 C 5.780530 4.333616 3.761855 2.408442 9.953792 22 C 7.085782 5.394742 5.047687 1.301468 8.877383 23 C 9.194188 7.255915 7.183799 2.306865 7.768658 24 C 9.301889 7.567629 7.257863 1.376944 6.866000 25 C 10.628918 8.981063 8.587011 2.459193 5.390256 26 C 11.807161 10.040016 9.744828 3.736943 4.831834 27 C 13.040867 11.342270 10.981975 4.876444 3.509251 28 C 13.214928 11.691959 11.193967 5.074488 2.595237 29 C 12.181807 10.805303 10.209608 4.228920 3.510462 30 C 10.855475 9.431917 8.869720 2.845390 4.833229 31 C 14.573412 13.098175 12.564626 6.476474 1.159791 32 H 2.150476 2.100290 3.131220 8.565062 16.164008 33 H 2.150119 3.228136 2.129111 7.343424 14.526578 34 H 5.853160 4.201926 4.460164 4.102035 11.177022 35 H 7.467702 6.944335 6.606666 5.430439 10.758898 36 H 6.030852 4.880479 4.037369 2.570294 9.725810 37 H 10.054603 8.034039 8.076842 3.349663 7.731533 38 H 11.850377 9.953022 9.787398 4.090931 5.633239 39 H 13.950840 12.179309 11.880602 5.838994 3.490920 40 H 12.497829 11.280315 10.588996 4.861908 3.493138 41 H 10.078882 8.807522 8.150680 2.478410 5.649737 42 H 3.933203 3.307506 2.068397 4.962393 12.159561 43 H 4.154974 2.793124 2.085035 5.130893 12.479402 11 12 13 14 15 11 C 0.000000 12 C 2.092158 0.000000 13 C 3.480992 2.537418 0.000000 14 C 4.057254 3.614918 1.517758 0.000000 15 C 4.662026 4.124692 2.691161 1.570681 0.000000 16 C 5.049699 5.043639 3.894448 2.590592 1.479807 17 C 5.782853 5.747658 4.992585 3.828014 2.451823 18 C 6.360003 5.892206 5.311071 4.373047 2.813283 19 C 5.837608 4.978859 4.516244 3.893485 2.433467 20 C 4.888974 3.912945 3.184985 2.686305 1.470031 21 C 5.479268 4.794442 2.598792 1.469543 1.584042 22 C 6.612155 6.178157 3.885782 2.621240 2.680529 23 C 8.507215 8.408625 6.088447 4.794680 4.887634 24 C 8.798052 8.382196 6.045984 4.836342 4.719525 25 C 10.197212 9.653531 7.328641 6.190763 5.947847 26 C 11.284953 10.870362 8.493530 7.334538 7.187520 27 C 12.576111 12.063388 9.702487 8.585474 8.354978 28 C 12.883692 12.173566 9.895960 8.853016 8.476653 29 C 11.951613 11.107642 8.922972 7.939292 7.462631 30 C 10.587679 9.804367 7.595625 6.570099 6.132435 31 C 14.279846 13.510306 11.257052 10.248050 9.831864 32 H 1.080203 3.136216 4.463174 4.873809 5.430824 33 H 3.150208 1.079563 2.876744 4.063646 4.431576 34 H 5.116948 5.456687 4.160555 2.759514 2.219742 35 H 7.420895 6.942983 6.348358 5.372672 3.805410 36 H 5.952778 4.892965 2.757005 2.178426 2.211830 37 H 9.280724 9.332501 7.031590 5.735938 5.864777 38 H 11.217747 10.982131 8.579943 7.388733 7.383732 39 H 13.428847 12.998979 10.608292 9.477516 9.304189 40 H 12.375970 11.388680 9.316604 8.419486 7.843577 41 H 9.910718 8.999259 6.899731 5.948129 5.403763 42 H 4.145440 2.666268 1.086398 2.176399 2.905381 43 H 3.904061 3.175188 1.093001 2.120648 3.560888 16 17 18 19 20 16 C 0.000000 17 C 1.346399 0.000000 18 C 2.412866 1.449182 0.000000 19 C 2.772655 2.381076 1.350117 0.000000 20 C 2.440518 2.730526 2.350615 1.335755 0.000000 21 C 2.639625 3.732616 4.054890 3.638286 2.644948 22 C 3.100807 4.135043 4.640637 4.577994 3.861022 23 C 4.748712 5.590552 6.309174 6.614996 6.126471 24 C 4.819420 5.536534 5.946609 6.131937 5.729621 25 C 6.056285 6.587504 6.803180 7.013454 6.773110 26 C 7.171247 7.702873 8.028467 8.334854 8.100392 27 C 8.360183 8.780006 8.970061 9.279175 9.146572 28 C 8.592728 8.894558 8.856674 9.087386 9.061567 29 C 7.696598 7.957909 7.771150 7.899576 7.904220 30 C 6.388208 6.754419 6.668285 6.773050 6.673031 31 C 9.949538 10.175130 10.051623 10.286478 10.334595 32 H 5.578494 6.238005 6.942795 6.575163 5.731849 33 H 5.522824 6.137549 6.035471 4.945714 3.930630 34 H 1.082034 2.111733 3.398041 3.854522 3.429476 35 H 3.307182 2.186104 1.088457 2.159849 3.326935 36 H 3.478971 4.385718 4.370516 3.695252 2.711678 37 H 5.577228 6.363946 7.170112 7.581720 7.136647 38 H 7.269940 7.892120 8.399015 8.758021 8.443326 39 H 9.244571 9.674326 9.935607 10.295111 10.154435 40 H 8.157111 8.315504 7.942076 7.995336 8.094797 41 H 5.797201 6.124491 5.883755 5.863673 5.783298 42 H 4.304753 5.247014 5.269380 4.266093 2.962126 43 H 4.680917 5.880297 6.294736 5.549959 4.219309 21 22 23 24 25 21 C 0.000000 22 C 1.477153 0.000000 23 C 3.889246 2.423875 0.000000 24 C 3.612191 2.217251 1.367359 0.000000 25 C 4.863770 3.588606 2.539929 1.475897 0.000000 26 C 6.093499 4.721501 3.029758 2.508580 1.400429 27 C 7.278759 5.973955 4.411035 3.779783 2.421913 28 C 7.450192 6.309385 5.210517 4.270783 2.795020 29 C 6.490097 5.520763 4.950569 3.765075 2.421810 30 C 5.130568 4.135887 3.768301 2.485931 1.399889 31 C 8.828367 7.727490 6.621907 5.706215 4.230465 32 H 6.304973 7.325802 9.050344 9.461557 10.889505 33 H 5.010980 6.462665 8.797741 8.609907 9.786120 34 H 2.962564 3.079901 4.316040 4.690165 6.019522 35 H 4.885568 5.277318 6.696202 6.245423 6.910463 36 H 1.085143 2.128390 4.478822 3.909783 4.946448 37 H 4.932024 3.482960 1.080076 2.210874 2.943505 38 H 6.288638 4.841017 2.738707 2.738052 2.162304 39 H 8.220193 6.865898 5.072834 4.653786 3.404691 40 H 6.950832 6.156490 5.889949 4.632648 3.404650 41 H 4.480487 3.741655 4.033840 2.677736 2.146991 42 H 2.758372 4.154021 6.488015 6.216875 7.367281 43 H 3.076813 4.111412 6.090100 6.144410 7.430004 26 27 28 29 30 26 C 0.000000 27 C 1.385499 0.000000 28 C 2.408199 1.399635 0.000000 29 C 2.787589 2.425000 1.399015 0.000000 30 C 2.412719 2.787793 2.408279 1.386057 0.000000 31 C 3.720289 2.454083 1.435446 2.454699 3.721193 32 H 11.919404 13.236852 13.612956 12.730821 11.357100 33 H 11.056835 12.181261 12.176313 11.041194 9.793327 34 H 6.990241 8.252177 8.658453 7.906306 6.579225 35 H 8.089243 8.909460 8.703612 7.627886 6.657775 36 H 6.250214 7.318799 7.318957 6.247409 4.960183 37 H 2.923915 4.254136 5.283866 5.303705 4.304037 38 H 1.084356 2.131403 3.384877 3.871783 3.401476 39 H 2.147077 1.083965 2.156788 3.406799 3.871741 40 H 3.871655 3.406926 2.156191 1.084074 2.147689 41 H 3.391951 3.871096 3.392890 2.145205 1.083341 42 H 8.609914 9.730019 9.774227 8.704857 7.438299 43 H 8.498970 9.723572 10.003601 9.119335 7.804310 31 32 33 34 35 31 C 0.000000 32 H 15.022058 0.000000 33 H 13.465073 4.165620 0.000000 34 H 10.046648 5.512310 6.079437 0.000000 35 H 9.808732 7.970340 7.032315 4.190594 0.000000 36 H 8.636668 6.876033 4.876314 3.972009 5.134120 37 H 6.623877 9.745223 9.775795 5.018205 7.497452 38 H 4.583469 11.782911 11.262609 6.929042 8.530679 39 H 2.674934 14.052406 13.153501 9.056154 9.862439 40 H 2.676019 13.196857 11.227985 8.489837 7.721915 41 H 4.597153 10.724818 8.921455 6.142308 5.904533 42 H 11.081856 5.194617 2.573166 4.781404 6.252563 43 H 11.366365 4.810912 3.530142 4.758661 7.315560 36 37 38 39 40 36 H 0.000000 37 H 5.551284 0.000000 38 H 6.588950 2.281071 0.000000 39 H 8.308911 4.708384 2.454778 0.000000 40 H 6.577762 6.321359 4.955820 4.301701 0.000000 41 H 4.180392 4.774911 4.295211 4.955047 2.476678 42 H 2.493518 7.494851 8.824135 10.685845 8.982444 43 H 3.218101 6.969070 8.504718 10.575874 9.574985 41 42 43 41 H 0.000000 42 H 6.643241 0.000000 43 H 7.204041 1.776959 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3249919 0.0642612 0.0618947 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.0085577930 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2862.9744367137 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ 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-94797.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= 36561243. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2557. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 1876 1807. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2557. Iteration 1 A^-1*A deviation from orthogonality is 2.21D-15 for 2452 2231. Error on total polarization charges = 0.00838 SCF Done: E(RwB97XD) = -1754.31092692 A.U. after 3 cycles NFock= 3 Conv=0.40D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001581 -0.000000363 0.000000147 2 9 -0.000000125 -0.000002423 -0.000000125 3 9 -0.000001334 0.000001077 -0.000000069 4 8 0.000001489 0.000000584 0.000000085 5 1 0.000001638 0.000000600 0.000000181 6 7 0.000000368 0.000001875 0.000000069 7 7 0.000001321 0.000001311 0.000000162 8 7 0.000000509 0.000001750 0.000000135 9 7 -0.000000042 0.000000037 0.000000008 10 7 -0.000001661 -0.000001375 -0.000000181 11 6 0.000001107 0.000001320 0.000000252 12 6 -0.000000064 0.000002036 0.000000152 13 6 0.000000404 0.000001834 0.000000123 14 6 0.000000417 0.000000752 0.000000083 15 6 -0.000000095 0.000000138 0.000000029 16 6 0.000000045 -0.000000842 -0.000000088 17 6 -0.000000510 -0.000001623 -0.000000188 18 6 -0.000001441 -0.000001289 -0.000000165 19 6 -0.000001803 -0.000000547 -0.000000117 20 6 -0.000001221 0.000000262 -0.000000142 21 6 0.000000144 0.000000662 0.000000049 22 6 0.000000451 0.000000140 0.000000055 23 6 0.000001436 -0.000000659 0.000000034 24 6 0.000000485 -0.000000477 0.000000022 25 6 0.000000066 -0.000000629 -0.000000045 26 6 0.000000599 -0.000000984 -0.000000017 27 6 0.000000165 -0.000001066 -0.000000003 28 6 -0.000000844 -0.000001042 -0.000000099 29 6 -0.000001399 -0.000000731 -0.000000087 30 6 -0.000000926 -0.000000553 -0.000000104 31 6 -0.000001187 -0.000001316 -0.000000297 32 1 0.000001634 0.000001072 0.000000186 33 1 -0.000000688 0.000002440 0.000000104 34 1 0.000000853 -0.000001076 -0.000000008 35 1 -0.000001911 -0.000001974 -0.000000236 36 1 -0.000000490 0.000001084 0.000000055 37 1 0.000001921 -0.000001033 0.000000082 38 1 0.000001348 -0.000001068 0.000000046 39 1 0.000000581 -0.000001416 -0.000000055 40 1 -0.000002114 -0.000000629 -0.000000220 41 1 -0.000001328 -0.000000267 -0.000000138 42 1 -0.000000305 0.000002113 0.000000110 43 1 0.000000926 0.000002293 0.000000217 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002440 RMS 0.000000966 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000122 RMS 0.000000034 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= 5.28D-11 DEPred=-7.66D-12 R=-6.88D+00 Trust test=-6.88D+00 RLast= 3.30D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 0 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 0 0 ITU= 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 -1 -1 0 0 0 -1 -1 0 -1 ITU= -1 0 0 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 -1 0 0 0 -1 0 ITU= -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 ITU= -1 0 -1 0 0 -1 0 -1 -1 -1 -1 0 -1 -1 0 -1 -1 0 0 0 Eigenvalues --- 0.00221 0.00268 0.00364 0.00982 0.01164 Eigenvalues --- 0.01276 0.01558 0.01590 0.01688 0.01818 Eigenvalues --- 0.01867 0.01975 0.01990 0.02057 0.02102 Eigenvalues --- 0.02117 0.02144 0.02158 0.02165 0.02198 Eigenvalues --- 0.02212 0.02226 0.02257 0.02274 0.02391 Eigenvalues --- 0.02466 0.02530 0.02553 0.02601 0.02808 Eigenvalues --- 0.03241 0.03550 0.05079 0.05411 0.05500 Eigenvalues --- 0.05827 0.06322 0.06630 0.07126 0.07309 Eigenvalues --- 0.07927 0.08263 0.09242 0.10426 0.12347 Eigenvalues --- 0.13162 0.15153 0.15855 0.15914 0.15969 Eigenvalues --- 0.15994 0.16002 0.16010 0.16038 0.16131 Eigenvalues --- 0.16734 0.17801 0.19288 0.20636 0.20838 Eigenvalues --- 0.22017 0.22683 0.22863 0.22987 0.23846 Eigenvalues --- 0.24036 0.24290 0.24661 0.24779 0.25018 Eigenvalues --- 0.25125 0.25535 0.25858 0.26033 0.28261 Eigenvalues --- 0.29539 0.30095 0.30459 0.30981 0.32474 Eigenvalues --- 0.33237 0.34041 0.34414 0.34843 0.35014 Eigenvalues --- 0.35158 0.35204 0.35291 0.35391 0.35418 Eigenvalues --- 0.35447 0.35474 0.35625 0.35705 0.35792 Eigenvalues --- 0.36005 0.36223 0.36906 0.40672 0.42211 Eigenvalues --- 0.42425 0.42616 0.44231 0.45842 0.46643 Eigenvalues --- 0.46832 0.47933 0.48364 0.49100 0.50498 Eigenvalues --- 0.51287 0.51421 0.52036 0.52742 0.53523 Eigenvalues --- 0.55032 0.56215 0.56862 0.58200 0.61259 Eigenvalues --- 0.64732 0.68179 1.28582 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 122 121 120 119 118 117 116 115 114 113 RFO step: Lambda=-3.13162506D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.21486830D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004071 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29304 0.00000 0.00000 0.00000 0.00000 3.29304 R2 3.24018 -0.00000 0.00000 -0.00000 -0.00000 3.24018 R3 2.53678 -0.00000 0.00000 -0.00000 -0.00000 2.53678 R4 2.55221 0.00000 0.00000 0.00000 0.00000 2.55221 R5 1.84800 -0.00000 0.00000 -0.00000 -0.00000 1.84800 R6 2.60080 -0.00000 0.00000 -0.00000 -0.00000 2.60080 R7 2.55997 0.00000 0.00000 0.00000 0.00000 2.55997 R8 2.49910 0.00000 0.00000 0.00000 0.00000 2.49910 R9 2.55995 -0.00000 0.00000 0.00000 0.00000 2.55995 R10 2.49648 -0.00000 0.00000 -0.00000 -0.00000 2.49648 R11 2.53354 -0.00000 0.00000 -0.00000 -0.00000 2.53354 R12 2.74557 -0.00000 0.00000 -0.00000 -0.00000 2.74557 R13 2.45942 0.00000 0.00000 -0.00000 -0.00000 2.45942 R14 2.60205 -0.00000 0.00000 0.00000 0.00000 2.60205 R15 2.19169 0.00000 0.00000 0.00000 0.00000 2.19169 R16 2.04129 0.00000 0.00000 0.00000 0.00000 2.04129 R17 2.04008 0.00000 0.00000 0.00000 0.00000 2.04008 R18 2.86815 -0.00000 0.00000 0.00000 0.00000 2.86815 R19 2.05300 0.00000 0.00000 0.00000 0.00000 2.05300 R20 2.06547 0.00000 0.00000 0.00000 0.00000 2.06547 R21 2.96816 0.00000 0.00000 -0.00000 -0.00000 2.96816 R22 2.77703 0.00000 0.00000 0.00000 0.00000 2.77704 R23 2.79643 0.00000 0.00000 0.00000 0.00000 2.79643 R24 2.77796 0.00000 0.00000 0.00000 0.00000 2.77796 R25 2.99340 -0.00000 0.00000 -0.00000 -0.00000 2.99340 R26 2.54433 -0.00000 0.00000 -0.00000 -0.00000 2.54433 R27 2.04475 0.00000 0.00000 0.00000 0.00000 2.04475 R28 2.73856 0.00000 0.00000 0.00000 0.00000 2.73856 R29 2.55135 -0.00000 0.00000 -0.00000 -0.00000 2.55135 R30 2.05689 -0.00000 0.00000 -0.00000 -0.00000 2.05689 R31 2.52421 -0.00000 0.00000 -0.00000 -0.00000 2.52421 R32 2.79141 0.00000 0.00000 0.00000 0.00000 2.79142 R33 2.05062 0.00000 0.00000 0.00000 0.00000 2.05062 R34 2.58393 -0.00000 0.00000 -0.00000 -0.00000 2.58393 R35 2.04105 -0.00000 0.00000 0.00000 0.00000 2.04105 R36 2.78904 0.00000 0.00000 -0.00000 -0.00000 2.78904 R37 2.64643 -0.00000 0.00000 -0.00000 -0.00000 2.64643 R38 2.64541 -0.00000 0.00000 -0.00000 -0.00000 2.64541 R39 2.61821 0.00000 0.00000 0.00000 0.00000 2.61821 R40 2.04914 0.00000 0.00000 0.00000 0.00000 2.04914 R41 2.64493 -0.00000 0.00000 -0.00000 -0.00000 2.64493 R42 2.04840 -0.00000 0.00000 -0.00000 -0.00000 2.04840 R43 2.64376 -0.00000 0.00000 -0.00000 -0.00000 2.64376 R44 2.71260 -0.00000 0.00000 -0.00000 -0.00000 2.71260 R45 2.61927 0.00000 0.00000 0.00000 0.00000 2.61927 R46 2.04860 -0.00000 0.00000 -0.00000 -0.00000 2.04860 R47 2.04722 0.00000 0.00000 0.00000 0.00000 2.04722 A1 1.55382 -0.00000 0.00000 -0.00000 -0.00000 1.55382 A2 1.86579 0.00000 0.00000 0.00000 0.00000 1.86580 A3 1.79398 -0.00000 0.00000 -0.00000 -0.00000 1.79398 A4 1.79334 0.00000 0.00000 0.00000 0.00000 1.79334 A5 1.90975 0.00000 0.00000 -0.00000 -0.00000 1.90975 A6 2.09552 -0.00000 0.00000 0.00000 0.00000 2.09552 A7 2.27767 0.00000 0.00000 0.00000 0.00000 2.27767 A8 1.94989 0.00000 0.00000 -0.00000 -0.00000 1.94989 A9 2.00092 0.00000 0.00000 0.00000 0.00000 2.00092 A10 2.15845 -0.00000 0.00000 -0.00000 -0.00000 2.15845 A11 2.12382 0.00000 0.00000 0.00000 0.00000 2.12382 A12 1.92676 0.00000 0.00000 0.00000 0.00000 1.92676 A13 2.21229 0.00000 0.00000 0.00000 0.00000 2.21229 A14 2.14413 -0.00000 0.00000 -0.00000 -0.00000 2.14413 A15 1.92572 -0.00000 0.00000 0.00000 0.00000 1.92572 A16 1.88882 0.00000 0.00000 -0.00000 -0.00000 1.88882 A17 1.90501 -0.00000 0.00000 -0.00000 -0.00000 1.90501 A18 1.96050 -0.00000 0.00000 -0.00000 -0.00000 1.96050 A19 1.87661 0.00000 0.00000 0.00000 0.00000 1.87661 A20 1.90664 -0.00000 0.00000 -0.00000 -0.00000 1.90664 A21 1.97503 -0.00000 0.00000 0.00000 0.00000 1.97503 A22 2.00789 0.00000 0.00000 0.00000 0.00000 2.00789 A23 2.00664 0.00000 0.00000 0.00000 0.00000 2.00664 A24 2.11579 -0.00000 0.00000 -0.00000 -0.00000 2.11579 A25 2.11004 -0.00000 0.00000 -0.00000 -0.00000 2.11004 A26 2.02853 0.00000 0.00000 0.00000 0.00000 2.02853 A27 2.16575 0.00000 0.00000 0.00000 0.00000 2.16576 A28 1.94870 -0.00000 0.00000 -0.00000 -0.00000 1.94870 A29 2.07590 0.00000 0.00000 -0.00000 -0.00000 2.07590 A30 2.09365 -0.00000 0.00000 0.00000 0.00000 2.09365 A31 2.09916 -0.00000 0.00000 0.00000 0.00000 2.09916 A32 2.08197 0.00000 0.00000 -0.00000 -0.00000 2.08197 A33 2.10193 0.00000 0.00000 0.00000 0.00000 2.10193 A34 2.10913 0.00000 0.00000 0.00000 0.00000 2.10913 A35 2.07591 -0.00000 0.00000 -0.00000 -0.00000 2.07591 A36 2.08196 -0.00000 0.00000 -0.00000 -0.00000 2.08196 A37 2.03346 -0.00000 0.00000 -0.00000 -0.00000 2.03346 A38 2.06420 0.00000 0.00000 0.00000 0.00000 2.06421 A39 2.16991 0.00000 0.00000 0.00000 0.00000 2.16991 A40 2.13159 0.00000 0.00000 0.00000 0.00000 2.13159 A41 2.06231 0.00000 0.00000 0.00000 0.00000 2.06231 A42 2.11704 0.00000 0.00000 0.00000 0.00000 2.11704 A43 2.09820 -0.00000 0.00000 -0.00000 -0.00000 2.09820 A44 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0.00000 -2.58444 D41 2.44868 0.00000 0.00000 0.00001 0.00001 2.44869 D42 -0.10131 -0.00000 0.00000 0.00001 0.00001 -0.10130 D43 0.07858 -0.00000 0.00000 -0.00001 -0.00001 0.07857 D44 2.67211 0.00000 0.00000 -0.00000 -0.00000 2.67211 D45 -2.39380 -0.00000 0.00000 -0.00001 -0.00001 -2.39381 D46 0.19973 -0.00000 0.00000 -0.00000 -0.00000 0.19973 D47 -2.89632 -0.00000 0.00000 -0.00001 -0.00001 -2.89634 D48 0.26216 -0.00000 0.00000 -0.00001 -0.00001 0.26215 D49 -0.27479 -0.00000 0.00000 -0.00001 -0.00001 -0.27480 D50 2.88370 0.00000 0.00000 -0.00001 -0.00001 2.88369 D51 2.28131 -0.00000 0.00000 -0.00001 -0.00001 2.28130 D52 -0.84339 -0.00000 0.00000 -0.00001 -0.00001 -0.84340 D53 0.05888 0.00000 0.00000 0.00001 0.00001 0.05890 D54 3.08811 0.00000 0.00000 0.00001 0.00001 3.08813 D55 -2.51434 0.00000 0.00000 0.00001 0.00001 -2.51432 D56 0.51489 0.00000 0.00000 0.00001 0.00001 0.51490 D57 1.21944 0.00000 0.00000 0.00002 0.00002 1.21946 D58 -2.03452 0.00000 0.00000 0.00002 0.00002 -2.03450 D59 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3.13573 0.00000 0.00000 -0.00000 -0.00000 3.13573 D97 -0.00478 0.00000 0.00000 -0.00000 -0.00000 -0.00478 D98 -3.14010 0.00000 0.00000 0.00000 0.00000 -3.14010 D99 3.12451 0.00000 0.00000 -0.00000 -0.00000 3.12450 D100 -0.01082 -0.00000 0.00000 -0.00000 -0.00000 -0.01082 D101 -0.00135 -0.00000 0.00000 -0.00000 -0.00000 -0.00135 D102 -3.13954 -0.00000 0.00000 -0.00000 -0.00000 -3.13954 D103 3.13399 -0.00000 0.00000 -0.00000 -0.00000 3.13399 D104 -0.00420 -0.00000 0.00000 -0.00000 -0.00000 -0.00420 D105 0.00328 -0.00000 0.00000 0.00000 0.00000 0.00328 D106 -3.14003 -0.00000 0.00000 0.00000 0.00000 -3.14003 D107 3.14146 0.00000 0.00000 0.00000 0.00000 3.14146 D108 -0.00185 -0.00000 0.00000 -0.00000 -0.00000 -0.00185 D109 0.00090 0.00000 0.00000 0.00000 0.00000 0.00090 D110 3.14146 -0.00000 0.00000 0.00000 0.00000 3.14146 D111 -3.13897 0.00000 0.00000 0.00000 0.00000 -3.13897 D112 0.00159 -0.00000 0.00000 0.00000 0.00000 0.00159 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000210 0.000006 NO RMS Displacement 0.000041 0.000004 NO Predicted change in Energy=-1.866118D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.698689 5.255587 7.297048 2 9 0 -1.098349 8.020929 3.889327 3 9 0 3.916417 9.708267 4.006337 4 8 0 3.114778 5.639108 4.848427 5 1 0 3.293406 5.419488 3.912382 6 7 0 5.245542 7.458526 0.932330 7 7 0 4.379144 6.033998 2.446589 8 7 0 4.970311 7.082071 3.068835 9 7 0 2.057562 7.509872 8.469819 10 7 0 -0.507790 9.397720 15.390433 11 6 0 4.568097 6.309405 1.168426 12 6 0 5.475820 7.918179 2.150776 13 6 0 4.955349 7.170339 4.518968 14 6 0 3.553396 6.928318 5.047687 15 6 0 2.441499 8.032684 4.942351 16 6 0 1.081364 7.560715 4.600137 17 6 0 0.136011 8.437721 4.212891 18 6 0 0.376408 9.857436 4.376451 19 6 0 1.664993 10.258653 4.339149 20 6 0 2.680485 9.398551 4.454206 21 6 0 3.101112 7.551010 6.299586 22 6 0 2.320494 6.882243 7.360420 23 6 0 1.044261 5.475791 8.866504 24 6 0 1.333895 6.725472 9.339875 25 6 0 0.939467 7.282814 10.648336 26 6 0 0.403428 6.470786 11.655548 27 6 0 0.027356 7.009765 12.875253 28 6 0 0.189707 8.380498 13.107011 29 6 0 0.730793 9.201261 12.111613 30 6 0 1.101324 8.651359 10.894457 31 6 0 -0.196036 8.943301 14.369928 32 1 0 4.204371 5.657435 0.387736 33 1 0 5.989660 8.831458 2.410287 34 1 0 0.851253 6.506436 4.679780 35 1 0 -0.454191 10.488501 4.687257 36 1 0 3.741264 8.326354 6.707730 37 1 0 0.481686 4.685448 9.341301 38 1 0 0.286240 5.404467 11.497256 39 1 0 -0.385478 6.374018 13.650091 40 1 0 0.857131 10.262479 12.293467 41 1 0 1.520892 9.280585 10.118786 42 1 0 5.341400 8.145017 4.803974 43 1 0 5.601837 6.391932 4.932235 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.204143 0.000000 3 F 5.964349 5.292323 0.000000 4 O 2.854495 4.933902 4.231997 0.000000 5 H 3.745124 5.104462 4.334812 0.977917 0.000000 6 N 7.612013 7.021758 4.034529 4.815211 4.104780 7 N 5.596223 6.002692 4.018356 2.742879 1.924837 8 N 5.649543 6.195426 2.981025 2.948235 2.507541 9 N 2.566316 5.585863 5.311398 4.210931 5.164034 10 N 9.355676 11.598265 12.217515 11.763674 12.728750 11 C 6.848653 6.514693 4.475566 4.012960 3.153741 12 C 6.916663 6.800942 3.013181 4.248059 3.756280 13 C 4.689332 6.145504 2.789848 2.416798 2.489072 14 C 3.361189 4.916740 2.990704 1.376282 1.906064 15 C 3.715997 3.693172 2.420555 2.488239 2.935196 16 C 3.601116 2.338417 3.605843 2.808736 3.154519 17 C 4.698932 1.342407 3.993547 4.136326 4.378262 18 C 5.608505 2.405194 3.562429 5.051309 5.331005 19 C 5.812140 3.584104 2.341495 4.868412 5.123609 20 C 5.119553 4.061591 1.350569 3.804922 4.062288 21 C 2.868918 4.864735 3.252302 2.400296 3.206105 22 C 1.742603 5.003357 4.667254 2.913139 3.869777 23 C 1.714631 5.986719 7.055803 4.523125 5.441062 24 C 2.542986 6.107577 6.634238 4.952256 5.916330 25 C 3.989636 7.098008 7.672106 6.408798 7.374693 26 C 4.706477 8.060550 9.018470 7.374279 8.331496 27 C 6.081682 9.112438 10.053078 8.708663 9.671045 28 C 6.767404 9.314188 9.923387 9.180167 10.146021 29 C 6.299618 8.505582 8.723574 8.433634 9.385956 30 C 4.982917 7.369386 7.515850 7.048555 7.999974 31 C 8.198466 10.559732 11.175932 10.608400 11.573839 32 H 7.360606 6.779829 5.439341 4.591875 3.648233 33 H 7.421571 7.285903 2.759439 4.939693 4.600827 34 H 3.022063 2.592191 4.483355 2.429865 2.781091 35 H 6.231315 2.672179 4.491618 6.023298 6.351362 36 H 3.734839 5.608792 3.039390 3.327279 4.057637 37 H 2.446451 6.583765 8.092461 5.294200 6.157739 38 H 4.433838 8.163550 9.370952 7.229288 8.159263 39 H 6.779070 9.924365 11.073640 9.500588 10.453147 40 H 7.123299 8.915045 8.851153 9.049925 9.981612 41 H 4.918782 6.874105 6.579018 6.601326 7.521258 42 H 5.275753 6.505562 2.260653 3.352522 3.523879 43 H 4.702998 6.973792 3.833537 2.599852 2.704552 6 7 8 9 10 6 N 0.000000 7 N 2.252311 0.000000 8 N 2.186807 1.354668 0.000000 9 N 8.184106 6.621724 6.151239 0.000000 10 N 15.681136 14.238673 13.681871 7.618392 0.000000 11 C 1.354677 1.321080 2.090537 7.813721 15.413234 12 C 1.322467 2.200077 1.340690 7.195936 14.604148 13 C 3.609881 2.432702 1.452894 4.911381 12.369149 14 C 4.481143 2.871824 2.438676 3.779776 11.382599 15 C 4.926721 3.738721 3.287646 3.586610 10.941848 16 C 5.550102 4.224214 4.206887 3.991239 11.060311 17 C 6.150464 5.186702 5.149477 4.761795 11.237148 18 C 6.428468 5.862161 5.524170 5.009291 11.058975 19 C 5.680445 5.366200 4.757048 4.977182 11.295710 20 C 4.769362 4.270383 3.539581 4.481103 11.391495 21 C 5.780534 4.333622 3.761856 2.408443 9.953793 22 C 7.085785 5.394746 5.047689 1.301468 8.877383 23 C 9.194190 7.255918 7.183799 2.306865 7.768657 24 C 9.301891 7.567633 7.257867 1.376944 6.866000 25 C 10.628920 8.981067 8.587016 2.459193 5.390256 26 C 11.807163 10.040021 9.744830 3.736941 4.831834 27 C 13.040869 11.342275 10.981979 4.876443 3.509250 28 C 13.214929 11.691964 11.193974 5.074488 2.595237 29 C 12.181808 10.805308 10.209618 4.228921 3.510462 30 C 10.855476 9.431922 8.869728 2.845392 4.833229 31 C 14.573413 13.098180 12.564634 6.476474 1.159791 32 H 2.150476 2.100290 3.131220 8.565066 16.164006 33 H 2.150119 3.228136 2.129111 7.343425 14.526585 34 H 5.853173 4.201946 4.460172 4.102007 11.176967 35 H 7.467743 6.944372 6.606685 5.430369 10.758747 36 H 6.030856 4.880482 4.037370 2.570302 9.725821 37 H 10.054605 8.034041 8.076842 3.349663 7.731531 38 H 11.850379 9.953026 9.787397 4.090928 5.633239 39 H 13.950842 12.179314 11.880605 5.838992 3.490920 40 H 12.497829 11.280320 10.589007 4.861910 3.493138 41 H 10.078883 8.807527 8.150691 2.478413 5.649737 42 H 3.933203 3.307506 2.068397 4.962400 12.159580 43 H 4.154974 2.793122 2.085035 5.130904 12.479431 11 12 13 14 15 11 C 0.000000 12 C 2.092157 0.000000 13 C 3.480992 2.537418 0.000000 14 C 4.057257 3.614918 1.517758 0.000000 15 C 4.662040 4.124695 2.691159 1.570680 0.000000 16 C 5.049725 5.043649 3.894450 2.590593 1.479808 17 C 5.782896 5.747678 4.992590 3.828015 2.451824 18 C 6.360048 5.892228 5.311074 4.373047 2.813283 19 C 5.837641 4.978875 4.516244 3.893485 2.433465 20 C 4.888992 3.912951 3.184985 2.686306 1.470031 21 C 5.479273 4.794442 2.598789 1.469544 1.584041 22 C 6.612159 6.178158 3.885783 2.621241 2.680525 23 C 8.507217 8.408626 6.088446 4.794680 4.887633 24 C 8.798054 8.382198 6.045989 4.836343 4.719514 25 C 10.197214 9.653534 7.328650 6.190765 5.947830 26 C 11.284956 10.870363 8.493534 7.334539 7.187508 27 C 12.576114 12.063390 9.702494 8.585475 8.354962 28 C 12.883693 12.173571 9.895974 8.853018 8.476628 29 C 11.951613 11.107648 8.922991 7.939295 7.462600 30 C 10.587679 9.804373 7.595642 6.570102 6.132405 31 C 14.279847 13.510311 11.257068 10.248052 9.831838 32 H 1.080203 3.136216 4.463174 4.873813 5.430841 33 H 3.150208 1.079563 2.876743 4.063644 4.431572 34 H 5.116968 5.456693 4.160556 2.759513 2.219742 35 H 7.420943 6.943005 6.348358 5.372668 3.805408 36 H 5.952783 4.892967 2.757000 2.178427 2.211832 37 H 9.280726 9.332501 7.031588 5.735938 5.864778 38 H 11.217751 10.982130 8.579940 7.388732 7.383728 39 H 13.428851 12.998980 10.608297 9.477517 9.304177 40 H 12.375969 11.388688 9.316628 8.419490 7.843540 41 H 9.910717 8.999266 6.899753 5.948132 5.403726 42 H 4.145440 2.666268 1.086398 2.176399 2.905373 43 H 3.904060 3.175188 1.093001 2.120648 3.560886 16 17 18 19 20 16 C 0.000000 17 C 1.346399 0.000000 18 C 2.412866 1.449183 0.000000 19 C 2.772653 2.381074 1.350117 0.000000 20 C 2.440517 2.730526 2.350616 1.335754 0.000000 21 C 2.639622 3.732609 4.054881 3.638280 2.644950 22 C 3.100795 4.135023 4.640616 4.577980 3.861020 23 C 4.748703 5.590533 6.309153 6.614984 6.126471 24 C 4.819391 5.536487 5.946558 6.131904 5.729609 25 C 6.056243 6.587435 6.803107 7.013405 6.773090 26 C 7.171218 7.702823 8.028411 8.334817 8.100378 27 C 8.360145 8.779941 8.969989 9.279127 9.146553 28 C 8.592672 8.894466 8.856573 9.087318 9.061537 29 C 7.696529 7.957798 7.771028 7.899493 7.904183 30 C 6.388143 6.754316 6.668173 6.772974 6.672996 31 C 9.949479 10.175031 10.051513 10.286404 10.334562 32 H 5.578527 6.238057 6.942849 6.575204 5.731871 33 H 5.522825 6.137558 6.035480 4.945719 3.930627 34 H 1.082034 2.111733 3.398041 3.854520 3.429475 35 H 3.307181 2.186105 1.088457 2.159849 3.326936 36 H 3.478969 4.385713 4.370507 3.695249 2.711684 37 H 5.577223 6.363932 7.170096 7.581711 7.136649 38 H 7.269930 7.892095 8.398983 8.758000 8.443321 39 H 9.244542 9.674273 9.935546 10.295069 10.154419 40 H 8.157030 8.315375 7.941933 7.995238 8.094752 41 H 5.797122 6.124369 5.883622 5.863581 5.783255 42 H 4.304749 5.247011 5.269373 4.266086 2.962119 43 H 4.680921 5.880303 6.294737 5.549957 4.219308 21 22 23 24 25 21 C 0.000000 22 C 1.477154 0.000000 23 C 3.889247 2.423874 0.000000 24 C 3.612191 2.217250 1.367359 0.000000 25 C 4.863771 3.588605 2.539929 1.475897 0.000000 26 C 6.093497 4.721500 3.029760 2.508580 1.400429 27 C 7.278758 5.973954 4.411036 3.779783 2.421912 28 C 7.450192 6.309385 5.210516 4.270783 2.795019 29 C 6.490099 5.520763 4.950567 3.765075 2.421810 30 C 5.130571 4.135888 3.768299 2.485931 1.399889 31 C 8.828368 7.727490 6.621906 5.706215 4.230465 32 H 6.304980 7.325808 9.050348 9.461561 10.889507 33 H 5.010978 6.462664 8.797739 8.609908 9.786123 34 H 2.962561 3.079891 4.316033 4.690140 6.019486 35 H 4.885553 5.277288 6.696172 6.245357 6.910367 36 H 1.085143 2.128391 4.478821 3.909787 4.946455 37 H 4.932025 3.482960 1.080076 2.210874 2.943504 38 H 6.288634 4.841014 2.738710 2.738052 2.162303 39 H 8.220191 6.865897 5.072836 4.653786 3.404691 40 H 6.950836 6.156491 5.889946 4.632647 3.404650 41 H 4.480492 3.741656 4.033837 2.677736 2.146991 42 H 2.758368 4.154021 6.488014 6.216881 7.367291 43 H 3.076807 4.111411 6.090098 6.144418 7.430019 26 27 28 29 30 26 C 0.000000 27 C 1.385499 0.000000 28 C 2.408199 1.399635 0.000000 29 C 2.787589 2.425000 1.399015 0.000000 30 C 2.412719 2.787793 2.408279 1.386057 0.000000 31 C 3.720289 2.454083 1.435446 2.454699 3.721193 32 H 11.919408 13.236855 13.612955 12.730817 11.357097 33 H 11.056835 12.181262 12.176318 11.041202 9.793334 34 H 6.990219 8.252147 8.658405 7.906246 6.579167 35 H 8.089166 8.909364 8.703479 7.627727 6.657631 36 H 6.250214 7.318802 7.318967 6.247427 4.960201 37 H 2.923918 4.254137 5.283864 5.303701 4.304032 38 H 1.084356 2.131403 3.384877 3.871784 3.401476 39 H 2.147077 1.083965 2.156788 3.406799 3.871741 40 H 3.871656 3.406926 2.156191 1.084074 2.147689 41 H 3.391951 3.871096 3.392890 2.145206 1.083341 42 H 8.609918 9.730026 9.774243 8.704880 7.438320 43 H 8.498977 9.723584 10.003625 9.119367 7.804340 31 32 33 34 35 31 C 0.000000 32 H 15.022057 0.000000 33 H 13.465079 4.165620 0.000000 34 H 10.046596 5.512335 6.079436 0.000000 35 H 9.808588 7.970400 7.032325 4.190594 0.000000 36 H 8.636679 6.876039 4.876313 3.972008 5.134105 37 H 6.623875 9.745228 9.775793 5.018202 7.497427 38 H 4.583469 11.782918 11.262604 6.929037 8.530634 39 H 2.674933 14.052411 13.153500 9.056132 9.862357 40 H 2.676019 13.196851 11.227997 8.489766 7.721728 41 H 4.597153 10.724812 8.921466 6.142239 5.904364 42 H 11.081874 5.194617 2.573165 4.781400 6.252552 43 H 11.366392 4.810911 3.530143 4.758665 7.315556 36 37 38 39 40 36 H 0.000000 37 H 5.551283 0.000000 38 H 6.588943 2.281080 0.000000 39 H 8.308910 4.708388 2.454778 0.000000 40 H 6.577785 6.321354 4.955820 4.301701 0.000000 41 H 4.180420 4.774905 4.295211 4.955047 2.476678 42 H 2.493513 7.494850 8.824130 10.685848 8.982473 43 H 3.218090 6.969068 8.504714 10.575882 9.575025 41 42 43 41 H 0.000000 42 H 6.643269 0.000000 43 H 7.204078 1.776959 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3249930 0.0642615 0.0618947 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.0093058557 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2862.9751847595 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ 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-94797.chk" B after Tr= -0.000000 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= 36561243. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 577. Iteration 1 A*A^-1 deviation from orthogonality is 1.90D-15 for 2140 1852. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 577. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2236 212. Error on total polarization charges = 0.00838 SCF Done: E(RwB97XD) = -1754.31092692 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 0.000001624 -0.000000181 0.000000006 2 9 -0.000000225 -0.000002451 -0.000000219 3 9 -0.000001376 0.000001033 -0.000000026 4 8 0.000001358 0.000000453 0.000000268 5 1 0.000001661 0.000000683 0.000000124 6 7 0.000000320 0.000001723 0.000000287 7 7 0.000001156 0.000001278 0.000000229 8 7 0.000000538 0.000001690 0.000000152 9 7 0.000000090 -0.000000031 0.000000038 10 7 -0.000001545 -0.000001436 -0.000000210 11 6 0.000001234 0.000001435 0.000000024 12 6 -0.000000028 0.000002194 0.000000064 13 6 0.000000436 0.000001765 0.000000157 14 6 0.000000808 0.000001185 0.000000105 15 6 -0.000000495 -0.000000178 -0.000000128 16 6 0.000000253 -0.000000945 0.000000013 17 6 -0.000000462 -0.000001426 -0.000000042 18 6 -0.000001592 -0.000001583 -0.000000210 19 6 -0.000001754 -0.000000341 -0.000000228 20 6 -0.000000946 0.000000207 0.000000058 21 6 -0.000000167 0.000000542 0.000000078 22 6 0.000000538 0.000000096 0.000000011 23 6 0.000001303 -0.000000716 0.000000141 24 6 0.000000527 -0.000000391 -0.000000037 25 6 0.000000036 -0.000000714 -0.000000026 26 6 0.000000539 -0.000000974 0.000000038 27 6 0.000000141 -0.000001282 -0.000000162 28 6 -0.000000776 -0.000000978 -0.000000055 29 6 -0.000001284 -0.000000750 -0.000000198 30 6 -0.000000892 -0.000000408 -0.000000095 31 6 -0.000001383 -0.000001196 -0.000000177 32 1 0.000001620 0.000001063 0.000000208 33 1 -0.000000672 0.000002401 0.000000059 34 1 0.000000852 -0.000000963 0.000000007 35 1 -0.000001927 -0.000001919 -0.000000318 36 1 -0.000000529 0.000001125 -0.000000033 37 1 0.000001930 -0.000001049 0.000000089 38 1 0.000001297 -0.000001042 0.000000017 39 1 0.000000529 -0.000001415 -0.000000035 40 1 -0.000002051 -0.000000616 -0.000000183 41 1 -0.000001294 -0.000000294 -0.000000088 42 1 -0.000000279 0.000002105 0.000000098 43 1 0.000000889 0.000002299 0.000000198 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002451 RMS 0.000000965 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000215 RMS 0.000000058 Search for a local minimum. Step number 123 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 123 DE= -2.05D-11 DEPred=-1.87D-11 R= 1.10D+00 Trust test= 1.10D+00 RLast= 1.12D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 -1 0 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 0 ITU= 0 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 -1 -1 0 0 0 -1 -1 0 ITU= -1 -1 0 0 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 -1 0 0 0 -1 ITU= 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 ITU= 0 -1 0 -1 0 0 -1 0 -1 -1 -1 -1 0 -1 -1 0 -1 -1 0 0 Eigenvalues --- 0.00221 0.00268 0.00364 0.00982 0.01164 Eigenvalues --- 0.01276 0.01558 0.01590 0.01688 0.01818 Eigenvalues --- 0.01867 0.01975 0.01990 0.02057 0.02102 Eigenvalues --- 0.02117 0.02144 0.02158 0.02165 0.02198 Eigenvalues --- 0.02212 0.02226 0.02257 0.02274 0.02391 Eigenvalues --- 0.02466 0.02530 0.02553 0.02601 0.02808 Eigenvalues --- 0.03241 0.03550 0.05079 0.05411 0.05500 Eigenvalues --- 0.05827 0.06322 0.06630 0.07126 0.07309 Eigenvalues --- 0.07927 0.08263 0.09242 0.10426 0.12347 Eigenvalues --- 0.13162 0.15153 0.15855 0.15914 0.15969 Eigenvalues --- 0.15994 0.16002 0.16010 0.16038 0.16131 Eigenvalues --- 0.16734 0.17801 0.19288 0.20636 0.20838 Eigenvalues --- 0.22017 0.22683 0.22863 0.22987 0.23846 Eigenvalues --- 0.24036 0.24290 0.24661 0.24779 0.25018 Eigenvalues --- 0.25125 0.25535 0.25858 0.26033 0.28261 Eigenvalues --- 0.29539 0.30095 0.30459 0.30981 0.32474 Eigenvalues --- 0.33237 0.34041 0.34414 0.34843 0.35014 Eigenvalues --- 0.35158 0.35204 0.35291 0.35391 0.35418 Eigenvalues --- 0.35447 0.35474 0.35625 0.35705 0.35792 Eigenvalues --- 0.36005 0.36223 0.36906 0.40672 0.42211 Eigenvalues --- 0.42425 0.42616 0.44231 0.45842 0.46643 Eigenvalues --- 0.46832 0.47933 0.48364 0.49100 0.50498 Eigenvalues --- 0.51287 0.51421 0.52036 0.52742 0.53523 Eigenvalues --- 0.55032 0.56215 0.56862 0.58200 0.61259 Eigenvalues --- 0.64732 0.68179 1.28582 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 123 122 121 120 119 118 117 116 115 114 RFO step: Lambda=-8.89441906D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.35926 0.64074 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002651 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29304 -0.00000 -0.00000 0.00000 -0.00000 3.29304 R2 3.24018 0.00000 0.00000 -0.00000 0.00000 3.24018 R3 2.53678 0.00000 0.00000 -0.00000 0.00000 2.53678 R4 2.55221 -0.00000 -0.00000 -0.00000 -0.00000 2.55221 R5 1.84800 0.00000 0.00000 -0.00000 0.00000 1.84800 R6 2.60080 0.00000 0.00000 0.00000 0.00000 2.60080 R7 2.55997 -0.00000 -0.00000 0.00000 -0.00000 2.55997 R8 2.49910 -0.00000 -0.00000 -0.00000 -0.00000 2.49910 R9 2.55995 0.00000 -0.00000 0.00000 0.00000 2.55995 R10 2.49648 0.00000 0.00000 -0.00000 0.00000 2.49648 R11 2.53354 0.00000 0.00000 0.00000 0.00000 2.53354 R12 2.74557 0.00000 0.00000 -0.00000 0.00000 2.74557 R13 2.45942 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0.00000 -0.00000 0.02182 D91 0.00885 0.00000 -0.00000 0.00000 -0.00000 0.00885 D92 -3.12023 -0.00000 -0.00000 -0.00000 -0.00000 -3.12023 D93 3.13425 0.00000 0.00000 -0.00000 0.00000 3.13425 D94 -0.00632 0.00000 0.00000 -0.00000 0.00000 -0.00632 D95 -0.00689 0.00000 0.00000 0.00000 0.00000 -0.00689 D96 3.13573 -0.00000 0.00000 0.00000 0.00000 3.13573 D97 -0.00478 -0.00000 0.00000 -0.00000 0.00000 -0.00478 D98 -3.14010 -0.00000 -0.00000 -0.00000 -0.00000 -3.14010 D99 3.12450 -0.00000 0.00000 0.00000 0.00000 3.12451 D100 -0.01082 0.00000 0.00000 0.00000 0.00000 -0.01082 D101 -0.00135 0.00000 0.00000 -0.00000 0.00000 -0.00135 D102 -3.13954 0.00000 0.00000 -0.00000 0.00000 -3.13954 D103 3.13399 0.00000 0.00000 0.00000 0.00000 3.13399 D104 -0.00420 0.00000 0.00000 -0.00000 0.00000 -0.00420 D105 0.00328 0.00000 -0.00000 0.00000 -0.00000 0.00328 D106 -3.14003 0.00000 -0.00000 -0.00000 -0.00000 -3.14003 D107 3.14146 0.00000 -0.00000 0.00000 0.00000 3.14146 D108 -0.00185 0.00000 0.00000 0.00000 0.00000 -0.00185 D109 0.00090 -0.00000 -0.00000 -0.00000 -0.00000 0.00090 D110 3.14146 0.00000 -0.00000 -0.00000 -0.00000 3.14146 D111 -3.13897 -0.00000 -0.00000 0.00000 -0.00000 -3.13897 D112 0.00159 0.00000 -0.00000 -0.00000 -0.00000 0.00159 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000125 0.000006 NO RMS Displacement 0.000027 0.000004 NO Predicted change in Energy=-3.271254D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.698657 5.255603 7.297038 2 9 0 -1.098347 8.020899 3.889276 3 9 0 3.916407 9.708272 4.006341 4 8 0 3.114783 5.639111 4.848437 5 1 0 3.293415 5.419489 3.912393 6 7 0 5.245555 7.458528 0.932343 7 7 0 4.379155 6.034002 2.446602 8 7 0 4.970317 7.082077 3.068848 9 7 0 2.057555 7.509877 8.469821 10 7 0 -0.507744 9.397706 15.390460 11 6 0 4.568114 6.309405 1.168439 12 6 0 5.475826 7.918185 2.150788 13 6 0 4.955347 7.170350 4.518980 14 6 0 3.553392 6.928325 5.047692 15 6 0 2.441488 8.032682 4.942340 16 6 0 1.081360 7.560703 4.600114 17 6 0 0.136007 8.437702 4.212853 18 6 0 0.376392 9.857418 4.376408 19 6 0 1.664975 10.258644 4.339120 20 6 0 2.680471 9.398549 4.454193 21 6 0 3.101094 7.551021 6.299584 22 6 0 2.320477 6.882252 7.360417 23 6 0 1.044235 5.475804 8.866498 24 6 0 1.333883 6.725479 9.339876 25 6 0 0.939466 7.282816 10.648342 26 6 0 0.403408 6.470791 11.655545 27 6 0 0.027347 7.009765 12.875255 28 6 0 0.189730 8.380492 13.107028 29 6 0 0.730835 9.201253 12.111638 30 6 0 1.101354 8.651355 10.894477 31 6 0 -0.196002 8.943291 14.369950 32 1 0 4.204393 5.657432 0.387750 33 1 0 5.989662 8.831467 2.410299 34 1 0 0.851255 6.506424 4.679760 35 1 0 -0.454215 10.488479 4.687199 36 1 0 3.741238 8.326372 6.707728 37 1 0 0.481656 4.685462 9.341292 38 1 0 0.286195 5.404475 11.497241 39 1 0 -0.385502 6.374020 13.650086 40 1 0 0.857197 10.262466 12.293504 41 1 0 1.520937 9.280580 10.118813 42 1 0 5.341393 8.145031 4.803985 43 1 0 5.601836 6.391947 4.932252 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.204127 0.000000 3 F 5.964342 5.292324 0.000000 4 O 2.854495 4.933900 4.231997 0.000000 5 H 3.745122 5.104454 4.334813 0.977917 0.000000 6 N 7.612012 7.021738 4.034532 4.815211 4.104781 7 N 5.596223 6.002674 4.018356 2.742879 1.924837 8 N 5.649546 6.195416 2.981026 2.948236 2.507542 9 N 2.566316 5.585898 5.311396 4.210929 5.164032 10 N 9.355677 11.598346 12.217518 11.763672 12.728749 11 C 6.848651 6.514672 4.475567 4.012960 3.153742 12 C 6.916664 6.800930 3.013183 4.248060 3.756281 13 C 4.689339 6.145501 2.789847 2.416798 2.489072 14 C 3.361191 4.916739 2.990702 1.376282 1.906063 15 C 3.715989 3.693172 2.420554 2.488238 2.935192 16 C 3.601103 2.338417 3.605844 2.808735 3.154513 17 C 4.698917 1.342407 3.993548 4.136325 4.378255 18 C 5.608491 2.405194 3.562429 5.051308 5.330999 19 C 5.812128 3.584105 2.341495 4.868412 5.123606 20 C 5.119544 4.061591 1.350569 3.804921 4.062286 21 C 2.868918 4.864738 3.252297 2.400295 3.206103 22 C 1.742603 5.003368 4.667249 2.913137 3.869775 23 C 1.714631 5.986728 7.055798 4.523124 5.441061 24 C 2.542986 6.107610 6.634235 4.952254 5.916329 25 C 3.989636 7.098058 7.672105 6.408796 7.374692 26 C 4.706477 8.060585 9.018468 7.374277 8.331493 27 C 6.081682 9.112486 10.053078 8.708660 9.671043 28 C 6.767405 9.314258 9.923388 9.180165 10.146020 29 C 6.299619 8.505667 8.723576 8.433632 9.385956 30 C 4.982917 7.369464 7.515851 7.048554 7.999974 31 C 8.198467 10.559809 11.175934 10.608398 11.573838 32 H 7.360601 6.779802 5.439342 4.591875 3.648233 33 H 7.421573 7.285895 2.759442 4.939694 4.600829 34 H 3.022050 2.592190 4.483356 2.429864 2.781084 35 H 6.231301 2.672179 4.491618 6.023298 6.351356 36 H 3.734842 5.608794 3.039380 3.327278 4.057637 37 H 2.446451 6.583770 8.092456 5.294200 6.157737 38 H 4.433837 8.163563 9.370950 7.229285 8.159260 39 H 6.779070 9.924403 11.073639 9.500585 10.453145 40 H 7.123299 8.915146 8.851156 9.049924 9.981614 41 H 4.918784 6.874196 6.579021 6.601326 7.521260 42 H 5.275759 6.505563 2.260651 3.352522 3.523880 43 H 4.703010 6.973789 3.833535 2.599850 2.704551 6 7 8 9 10 6 N 0.000000 7 N 2.252311 0.000000 8 N 2.186807 1.354668 0.000000 9 N 8.184104 6.621722 6.151236 0.000000 10 N 15.681136 14.238671 13.681864 7.618392 0.000000 11 C 1.354677 1.321081 2.090537 7.813720 15.413235 12 C 1.322467 2.200077 1.340690 7.195934 14.604143 13 C 3.609881 2.432702 1.452894 4.911377 12.369137 14 C 4.481142 2.871823 2.438676 3.779775 11.382597 15 C 4.926716 3.738715 3.287644 3.586621 10.941867 16 C 5.550091 4.224202 4.206881 3.991262 11.060352 17 C 6.150449 5.186688 5.149468 4.761825 11.237211 18 C 6.428453 5.862148 5.524163 5.009320 11.059040 19 C 5.680435 5.366191 4.757043 4.977201 11.295753 20 C 4.769357 4.270378 3.539578 4.481113 11.391516 21 C 5.780532 4.333619 3.761856 2.408442 9.953792 22 C 7.085783 5.394744 5.047688 1.301468 8.877383 23 C 9.194188 7.255917 7.183800 2.306865 7.768657 24 C 9.301889 7.567631 7.257865 1.376944 6.866000 25 C 10.628919 8.981065 8.587012 2.459193 5.390256 26 C 11.807162 10.040019 9.744829 3.736942 4.831834 27 C 13.040868 11.342273 10.981976 4.876444 3.509251 28 C 13.214929 11.691962 11.193969 5.074488 2.595237 29 C 12.181807 10.805306 10.209611 4.228920 3.510462 30 C 10.855476 9.431920 8.869722 2.845391 4.833229 31 C 14.573413 13.098178 12.564628 6.476474 1.159791 32 H 2.150476 2.100290 3.131220 8.565065 16.164009 33 H 2.150119 3.228136 2.129111 7.343424 14.526579 34 H 5.853162 4.201935 4.460166 4.102029 11.177007 35 H 7.467726 6.944359 6.606677 5.430404 10.758830 36 H 6.030854 4.880481 4.037370 2.570296 9.725812 37 H 10.054604 8.034040 8.076843 3.349663 7.731532 38 H 11.850378 9.953024 9.787398 4.090930 5.633239 39 H 13.950841 12.179311 11.880604 5.838993 3.490920 40 H 12.497829 11.280318 10.588999 4.861908 3.493138 41 H 10.078883 8.807525 8.150683 2.478411 5.649737 42 H 3.933203 3.307506 2.068397 4.962395 12.159566 43 H 4.154974 2.793122 2.085035 5.130895 12.479409 11 12 13 14 15 11 C 0.000000 12 C 2.092157 0.000000 13 C 3.480992 2.537418 0.000000 14 C 4.057256 3.614917 1.517758 0.000000 15 C 4.662033 4.124692 2.691160 1.570680 0.000000 16 C 5.049712 5.043642 3.894449 2.590593 1.479808 17 C 5.782878 5.747668 4.992589 3.828015 2.451823 18 C 6.360031 5.892218 5.311073 4.373047 2.813283 19 C 5.837630 4.978869 4.516245 3.893485 2.433465 20 C 4.888986 3.912948 3.184985 2.686306 1.470031 21 C 5.479271 4.794442 2.598791 1.469544 1.584042 22 C 6.612157 6.178157 3.885783 2.621241 2.680528 23 C 8.507216 8.408625 6.088447 4.794681 4.887633 24 C 8.798053 8.382196 6.045986 4.836342 4.719522 25 C 10.197214 9.653532 7.328644 6.190764 5.947842 26 C 11.284955 10.870362 8.493532 7.334539 7.187516 27 C 12.576113 12.063389 9.702489 8.585474 8.354973 28 C 12.883693 12.173567 9.895964 8.853017 8.476645 29 C 11.951615 11.107643 8.922977 7.939293 7.462621 30 C 10.587680 9.804368 7.595630 6.570100 6.132425 31 C 14.279848 13.510307 11.257057 10.248051 9.831856 32 H 1.080203 3.136216 4.463174 4.873811 5.430833 33 H 3.150208 1.079563 2.876744 4.063644 4.431572 34 H 5.116955 5.456686 4.160555 2.759514 2.219742 35 H 7.420925 6.942995 6.348358 5.372669 3.805408 36 H 5.952781 4.892966 2.757003 2.178427 2.211831 37 H 9.280725 9.332501 7.031591 5.735939 5.864776 38 H 11.217749 10.982131 8.579943 7.388733 7.383731 39 H 13.428849 12.998979 10.608294 9.477517 9.304185 40 H 12.375971 11.388682 9.316610 8.419487 7.843565 41 H 9.910719 8.999260 6.899737 5.948129 5.403751 42 H 4.145440 2.666268 1.086398 2.176399 2.905377 43 H 3.904060 3.175189 1.093001 2.120648 3.560886 16 17 18 19 20 16 C 0.000000 17 C 1.346399 0.000000 18 C 2.412866 1.449183 0.000000 19 C 2.772654 2.381075 1.350117 0.000000 20 C 2.440517 2.730526 2.350615 1.335754 0.000000 21 C 2.639624 3.732612 4.054883 3.638280 2.644948 22 C 3.100803 4.135032 4.640624 4.577985 3.861021 23 C 4.748706 5.590539 6.309157 6.614985 6.126469 24 C 4.819409 5.536513 5.946582 6.131919 5.729615 25 C 6.056271 6.587475 6.803145 7.013430 6.773101 26 C 7.171236 7.702850 8.028437 8.334834 8.100385 27 C 8.360169 8.779978 8.970026 9.279151 9.146564 28 C 8.592708 8.894520 8.856629 9.087355 9.061555 29 C 7.696574 7.957866 7.771098 7.899540 7.904205 30 C 6.388186 6.754379 6.668237 6.773017 6.673017 31 C 9.949517 10.175090 10.051574 10.286445 10.334582 32 H 5.578512 6.238036 6.942829 6.575190 5.731863 33 H 5.522821 6.137551 6.035475 4.945716 3.930627 34 H 1.082034 2.111733 3.398041 3.854521 3.429475 35 H 3.307181 2.186105 1.088457 2.159849 3.326936 36 H 3.478970 4.385714 4.370508 3.695247 2.711680 37 H 5.577223 6.363934 7.170096 7.581710 7.136645 38 H 7.269936 7.892105 8.398994 8.758007 8.443323 39 H 9.244560 9.674301 9.935575 10.295089 10.154428 40 H 8.157084 8.315455 7.942018 7.995295 8.094780 41 H 5.797175 6.124445 5.883701 5.863634 5.783282 42 H 4.304751 5.247013 5.269376 4.266089 2.962122 43 H 4.680920 5.880301 6.294737 5.549958 4.219308 21 22 23 24 25 21 C 0.000000 22 C 1.477153 0.000000 23 C 3.889247 2.423875 0.000000 24 C 3.612191 2.217250 1.367359 0.000000 25 C 4.863770 3.588606 2.539929 1.475897 0.000000 26 C 6.093498 4.721501 3.029759 2.508580 1.400429 27 C 7.278758 5.973955 4.411035 3.779783 2.421912 28 C 7.450191 6.309385 5.210517 4.270783 2.795019 29 C 6.490097 5.520763 4.950568 3.765075 2.421810 30 C 5.130569 4.135887 3.768300 2.485931 1.399889 31 C 8.828367 7.727490 6.621906 5.706215 4.230465 32 H 6.304977 7.325805 9.050346 9.461560 10.889507 33 H 5.010979 6.462664 8.797740 8.609906 9.786120 34 H 2.962564 3.079899 4.316039 4.690159 6.019513 35 H 4.885557 5.277299 6.696178 6.245387 6.910416 36 H 1.085143 2.128390 4.478822 3.909784 4.946450 37 H 4.932025 3.482960 1.080076 2.210874 2.943504 38 H 6.288637 4.841016 2.738708 2.738052 2.162304 39 H 8.220192 6.865898 5.072835 4.653786 3.404691 40 H 6.950833 6.156490 5.889948 4.632647 3.404650 41 H 4.480488 3.741655 4.033839 2.677736 2.146991 42 H 2.758370 4.154021 6.488016 6.216877 7.367285 43 H 3.076810 4.111411 6.090101 6.144412 7.430008 26 27 28 29 30 26 C 0.000000 27 C 1.385499 0.000000 28 C 2.408199 1.399635 0.000000 29 C 2.787589 2.425000 1.399015 0.000000 30 C 2.412719 2.787793 2.408279 1.386057 0.000000 31 C 3.720289 2.454083 1.435446 2.454698 3.721193 32 H 11.919406 13.236854 13.612957 12.730822 11.357101 33 H 11.056835 12.181260 12.176313 11.041195 9.793328 34 H 6.990237 8.252170 8.658440 7.906290 6.579209 35 H 8.089201 8.909411 8.703550 7.627817 6.657711 36 H 6.250214 7.318799 7.318960 6.247414 4.960188 37 H 2.923917 4.254136 5.283866 5.303704 4.304035 38 H 1.084356 2.131403 3.384877 3.871783 3.401476 39 H 2.147077 1.083965 2.156788 3.406799 3.871741 40 H 3.871656 3.406926 2.156191 1.084074 2.147689 41 H 3.391951 3.871096 3.392890 2.145205 1.083341 42 H 8.609916 9.730021 9.774231 8.704863 7.438305 43 H 8.498972 9.723575 10.003607 9.119343 7.804318 31 32 33 34 35 31 C 0.000000 32 H 15.022060 0.000000 33 H 13.465073 4.165620 0.000000 34 H 10.046634 5.512320 6.079433 0.000000 35 H 9.808667 7.970378 7.032320 4.190594 0.000000 36 H 8.636671 6.876037 4.876313 3.972010 5.134108 37 H 6.623876 9.745225 9.775794 5.018205 7.497429 38 H 4.583469 11.782914 11.262607 6.929043 8.530649 39 H 2.674934 14.052409 13.153500 9.056150 9.862395 40 H 2.676019 13.196857 11.227987 8.489817 7.721836 41 H 4.597153 10.724818 8.921457 6.142289 5.904462 42 H 11.081861 5.194617 2.573165 4.781402 6.252557 43 H 11.366372 4.810911 3.530144 4.758663 7.315557 36 37 38 39 40 36 H 0.000000 37 H 5.551284 0.000000 38 H 6.588948 2.281075 0.000000 39 H 8.308910 4.708386 2.454778 0.000000 40 H 6.577768 6.321357 4.955820 4.301701 0.000000 41 H 4.180400 4.774908 4.295211 4.955047 2.476678 42 H 2.493516 7.494852 8.824135 10.685846 8.982452 43 H 3.218096 6.969072 8.504717 10.575876 9.574995 41 42 43 41 H 0.000000 42 H 6.643249 0.000000 43 H 7.204050 1.776959 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3249922 0.0642613 0.0618947 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.0088342855 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2862.9747131998 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ 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-94797.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= 36561243. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1745. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2873 1867. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1745. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 1807 1314. Error on total polarization charges = 0.00838 SCF Done: E(RwB97XD) = -1754.31092692 A.U. after 3 cycles NFock= 3 Conv=0.84D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001686 -0.000000347 0.000000145 2 9 -0.000000060 -0.000002412 -0.000000110 3 9 -0.000001464 0.000001005 -0.000000028 4 8 0.000001415 0.000000517 0.000000175 5 1 0.000001633 0.000000642 0.000000161 6 7 0.000000297 0.000001821 0.000000103 7 7 0.000001349 0.000001346 0.000000202 8 7 0.000000438 0.000001711 0.000000124 9 7 -0.000000120 0.000000064 0.000000066 10 7 -0.000001645 -0.000001439 -0.000000345 11 6 0.000001104 0.000001390 0.000000159 12 6 0.000000049 0.000002009 0.000000206 13 6 0.000000408 0.000001826 0.000000119 14 6 0.000000596 0.000000848 0.000000063 15 6 -0.000000061 0.000000159 0.000000017 16 6 0.000000083 -0.000000929 -0.000000081 17 6 -0.000000744 -0.000001485 -0.000000190 18 6 -0.000001350 -0.000001369 -0.000000189 19 6 -0.000001690 -0.000000709 -0.000000105 20 6 -0.000001181 0.000000510 -0.000000206 21 6 0.000000058 0.000000620 0.000000029 22 6 0.000000446 0.000000079 0.000000016 23 6 0.000001408 -0.000000610 0.000000100 24 6 0.000000486 -0.000000503 0.000000012 25 6 0.000000073 -0.000000648 -0.000000040 26 6 0.000000650 -0.000000942 -0.000000049 27 6 0.000000173 -0.000001369 -0.000000114 28 6 -0.000000809 -0.000001119 -0.000000265 29 6 -0.000001321 -0.000000621 -0.000000344 30 6 -0.000000934 -0.000000578 -0.000000147 31 6 -0.000001334 -0.000001061 0.000000276 32 1 0.000001609 0.000001077 0.000000177 33 1 -0.000000663 0.000002440 0.000000078 34 1 0.000000830 -0.000001132 0.000000012 35 1 -0.000001949 -0.000001942 -0.000000227 36 1 -0.000000485 0.000001105 0.000000033 37 1 0.000001945 -0.000001032 0.000000077 38 1 0.000001383 -0.000001066 0.000000067 39 1 0.000000585 -0.000001420 0.000000012 40 1 -0.000002154 -0.000000567 -0.000000190 41 1 -0.000001358 -0.000000268 -0.000000111 42 1 -0.000000292 0.000002107 0.000000104 43 1 0.000000912 0.000002292 0.000000211 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002440 RMS 0.000000971 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000360 RMS 0.000000086 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= -3.18D-12 DEPred=-3.27D-11 R= 9.73D-02 Trust test= 9.73D-02 RLast= 7.06D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 -1 0 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 ITU= 0 0 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 -1 -1 0 0 0 -1 -1 ITU= 0 -1 -1 0 0 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 -1 0 0 0 ITU= -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 ITU= 0 0 -1 0 -1 0 0 -1 0 -1 -1 -1 -1 0 -1 -1 0 -1 -1 0 Eigenvalues --- 0.00221 0.00268 0.00364 0.00982 0.01164 Eigenvalues --- 0.01276 0.01558 0.01590 0.01688 0.01818 Eigenvalues --- 0.01867 0.01975 0.01990 0.02057 0.02102 Eigenvalues --- 0.02117 0.02144 0.02158 0.02165 0.02198 Eigenvalues --- 0.02212 0.02226 0.02257 0.02274 0.02391 Eigenvalues --- 0.02466 0.02530 0.02553 0.02601 0.02808 Eigenvalues --- 0.03241 0.03550 0.05079 0.05411 0.05500 Eigenvalues --- 0.05827 0.06322 0.06630 0.07126 0.07309 Eigenvalues --- 0.07927 0.08263 0.09242 0.10426 0.12347 Eigenvalues --- 0.13162 0.15153 0.15855 0.15914 0.15969 Eigenvalues --- 0.15994 0.16002 0.16010 0.16038 0.16131 Eigenvalues --- 0.16734 0.17801 0.19288 0.20636 0.20838 Eigenvalues --- 0.22017 0.22683 0.22863 0.22987 0.23846 Eigenvalues --- 0.24036 0.24290 0.24661 0.24779 0.25018 Eigenvalues --- 0.25125 0.25535 0.25858 0.26033 0.28261 Eigenvalues --- 0.29539 0.30095 0.30459 0.30981 0.32474 Eigenvalues --- 0.33237 0.34041 0.34414 0.34843 0.35014 Eigenvalues --- 0.35158 0.35204 0.35291 0.35391 0.35418 Eigenvalues --- 0.35447 0.35474 0.35625 0.35705 0.35792 Eigenvalues --- 0.36005 0.36223 0.36906 0.40672 0.42211 Eigenvalues --- 0.42425 0.42616 0.44231 0.45842 0.46643 Eigenvalues --- 0.46832 0.47933 0.48364 0.49100 0.50498 Eigenvalues --- 0.51287 0.51421 0.52036 0.52742 0.53523 Eigenvalues --- 0.55032 0.56215 0.56862 0.58200 0.61259 Eigenvalues --- 0.64732 0.68179 1.28582 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 124 123 122 121 120 119 118 117 116 115 RFO step: Lambda=-1.72957132D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.43568 0.56432 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001640 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29304 0.00000 0.00000 -0.00000 0.00000 3.29304 R2 3.24018 -0.00000 -0.00000 0.00000 0.00000 3.24018 R3 2.53678 -0.00000 -0.00000 -0.00000 -0.00000 2.53678 R4 2.55221 -0.00000 0.00000 -0.00000 -0.00000 2.55221 R5 1.84800 0.00000 -0.00000 0.00000 0.00000 1.84800 R6 2.60080 0.00000 -0.00000 0.00000 -0.00000 2.60080 R7 2.55997 -0.00000 0.00000 -0.00000 -0.00000 2.55997 R8 2.49910 0.00000 0.00000 -0.00000 0.00000 2.49910 R9 2.55995 -0.00000 -0.00000 -0.00000 -0.00000 2.55995 R10 2.49648 0.00000 -0.00000 0.00000 0.00000 2.49648 R11 2.53354 -0.00000 -0.00000 0.00000 -0.00000 2.53354 R12 2.74557 -0.00000 -0.00000 0.00000 0.00000 2.74557 R13 2.45942 0.00000 -0.00000 0.00000 -0.00000 2.45942 R14 2.60205 0.00000 0.00000 -0.00000 0.00000 2.60205 R15 2.19169 -0.00000 -0.00000 -0.00000 -0.00000 2.19169 R16 2.04129 0.00000 0.00000 0.00000 0.00000 2.04129 R17 2.04008 0.00000 0.00000 0.00000 0.00000 2.04008 R18 2.86815 0.00000 0.00000 -0.00000 0.00000 2.86815 R19 2.05300 -0.00000 0.00000 0.00000 0.00000 2.05300 R20 2.06547 0.00000 0.00000 -0.00000 0.00000 2.06547 R21 2.96816 0.00000 -0.00000 -0.00000 -0.00000 2.96815 R22 2.77703 0.00000 0.00000 -0.00000 0.00000 2.77703 R23 2.79643 0.00000 0.00000 0.00000 0.00000 2.79643 R24 2.77796 0.00000 0.00000 0.00000 0.00000 2.77796 R25 2.99340 -0.00000 -0.00000 -0.00000 -0.00000 2.99340 R26 2.54433 0.00000 -0.00000 0.00000 0.00000 2.54433 R27 2.04475 0.00000 0.00000 0.00000 0.00000 2.04475 R28 2.73856 0.00000 0.00000 -0.00000 0.00000 2.73856 R29 2.55135 -0.00000 -0.00000 0.00000 -0.00000 2.55135 R30 2.05689 0.00000 -0.00000 0.00000 0.00000 2.05689 R31 2.52421 -0.00000 -0.00000 -0.00000 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0.00000 0.00090 D110 3.14146 -0.00000 0.00000 -0.00000 0.00000 3.14146 D111 -3.13897 0.00000 0.00000 -0.00000 0.00000 -3.13897 D112 0.00159 -0.00000 0.00000 0.00000 0.00000 0.00159 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000076 0.000006 NO RMS Displacement 0.000016 0.000004 NO Predicted change in Energy=-2.855667D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.698679 5.255594 7.297045 2 9 0 -1.098348 8.020916 3.889308 3 9 0 3.916413 9.708267 4.006336 4 8 0 3.114781 5.639109 4.848434 5 1 0 3.293408 5.419489 3.912388 6 7 0 5.245548 7.458526 0.932335 7 7 0 4.379141 6.034003 2.446594 8 7 0 4.970313 7.082074 3.068840 9 7 0 2.057561 7.509875 8.469820 10 7 0 -0.507776 9.397713 15.390443 11 6 0 4.568099 6.309408 1.168431 12 6 0 5.475826 7.918179 2.150780 13 6 0 4.955349 7.170343 4.518973 14 6 0 3.553395 6.928321 5.047690 15 6 0 2.441495 8.032683 4.942347 16 6 0 1.081362 7.560710 4.600129 17 6 0 0.136009 8.437712 4.212877 18 6 0 0.376402 9.857428 4.376432 19 6 0 1.664986 10.258648 4.339134 20 6 0 2.680480 9.398549 4.454199 21 6 0 3.101105 7.551016 6.299586 22 6 0 2.320489 6.882248 7.360419 23 6 0 1.044253 5.475797 8.866502 24 6 0 1.333892 6.725476 9.339876 25 6 0 0.939468 7.282815 10.648339 26 6 0 0.403420 6.470788 11.655546 27 6 0 0.027350 7.009764 12.875253 28 6 0 0.189714 8.380495 13.107018 29 6 0 0.730810 9.201257 12.111624 30 6 0 1.101337 8.651357 10.894466 31 6 0 -0.196026 8.943296 14.369937 32 1 0 4.204371 5.657439 0.387741 33 1 0 5.989669 8.831456 2.410291 34 1 0 0.851254 6.506431 4.679775 35 1 0 -0.454200 10.488492 4.687231 36 1 0 3.741254 8.326363 6.707729 37 1 0 0.481677 4.685453 9.341298 38 1 0 0.286221 5.404470 11.497249 39 1 0 -0.385490 6.374018 13.650087 40 1 0 0.857158 10.262473 12.293484 41 1 0 1.520912 9.280583 10.118799 42 1 0 5.341399 8.145023 4.803977 43 1 0 5.601837 6.391938 4.932241 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.204137 0.000000 3 F 5.964345 5.292323 0.000000 4 O 2.854493 4.933902 4.231996 0.000000 5 H 3.745120 5.104456 4.334810 0.977917 0.000000 6 N 7.612012 7.021752 4.034529 4.815213 4.104782 7 N 5.596220 6.002678 4.018349 2.742878 1.924837 8 N 5.649543 6.195421 2.981023 2.948236 2.507543 9 N 2.566316 5.585877 5.311399 4.210929 5.164031 10 N 9.355677 11.598296 12.217520 11.763673 12.728748 11 C 6.848650 6.514680 4.475561 4.012961 3.153743 12 C 6.916664 6.800941 3.013183 4.248061 3.756283 13 C 4.689333 6.145503 2.789846 2.416798 2.489073 14 C 3.361188 4.916740 2.990702 1.376282 1.906063 15 C 3.715993 3.693172 2.420554 2.488238 2.935192 16 C 3.601110 2.338417 3.605843 2.808736 3.154514 17 C 4.698926 1.342407 3.993548 4.136326 4.378256 18 C 5.608500 2.405194 3.562429 5.051309 5.331000 19 C 5.812136 3.584105 2.341495 4.868412 5.123605 20 C 5.119549 4.061591 1.350569 3.804921 4.062285 21 C 2.868917 4.864736 3.252300 2.400295 3.206103 22 C 1.742603 5.003361 4.667252 2.913137 3.869774 23 C 1.714631 5.986722 7.055801 4.523122 5.441058 24 C 2.542986 6.107590 6.634238 4.952253 5.916327 25 C 3.989636 7.098027 7.672107 6.408796 7.374690 26 C 4.706477 8.060562 9.018471 7.374276 8.331492 27 C 6.081682 9.112455 10.053080 8.708660 9.671042 28 C 6.767405 9.314214 9.923391 9.180165 10.146018 29 C 6.299619 8.505616 8.723579 8.433632 9.385955 30 C 4.982917 7.369418 7.515853 7.048553 7.999973 31 C 8.198467 10.559761 11.175937 10.608399 11.573837 32 H 7.360601 6.779810 5.439335 4.591875 3.648233 33 H 7.421573 7.285908 2.759447 4.939696 4.600830 34 H 3.022056 2.592191 4.483356 2.429866 2.781086 35 H 6.231311 2.672179 4.491618 6.023299 6.351357 36 H 3.734840 5.608792 3.039386 3.327278 4.057637 37 H 2.446451 6.583767 8.092459 5.294197 6.157735 38 H 4.433837 8.163552 9.370952 7.229284 8.159259 39 H 6.779069 9.924377 11.073642 9.500584 10.453144 40 H 7.123299 8.915086 8.851159 9.049924 9.981612 41 H 4.918783 6.874143 6.579023 6.601325 7.521258 42 H 5.275755 6.505564 2.260652 3.352522 3.523880 43 H 4.703001 6.973791 3.833535 2.599850 2.704552 6 7 8 9 10 6 N 0.000000 7 N 2.252311 0.000000 8 N 2.186807 1.354668 0.000000 9 N 8.184106 6.621721 6.151238 0.000000 10 N 15.681138 14.238671 13.681870 7.618393 0.000000 11 C 1.354677 1.321081 2.090537 7.813720 15.413234 12 C 1.322467 2.200077 1.340690 7.195938 14.604150 13 C 3.609881 2.432702 1.452894 4.911380 12.369146 14 C 4.481143 2.871822 2.438676 3.779776 11.382599 15 C 4.926720 3.738713 3.287644 3.586615 10.941857 16 C 5.550099 4.224203 4.206884 3.991248 11.060327 17 C 6.150460 5.186689 5.149472 4.761807 11.237173 18 C 6.428462 5.862147 5.524165 5.009304 11.059003 19 C 5.680440 5.366188 4.757043 4.977192 11.295731 20 C 4.769360 4.270374 3.539578 4.481108 11.391506 21 C 5.780534 4.333618 3.761856 2.408443 9.953794 22 C 7.085785 5.394743 5.047688 1.301468 8.877383 23 C 9.194189 7.255915 7.183798 2.306865 7.768657 24 C 9.301891 7.567630 7.257865 1.376944 6.866000 25 C 10.628920 8.981064 8.587014 2.459194 5.390256 26 C 11.807163 10.040017 9.744830 3.736942 4.831834 27 C 13.040869 11.342272 10.981978 4.876444 3.509251 28 C 13.214931 11.691961 11.193973 5.074488 2.595237 29 C 12.181810 10.805305 10.209616 4.228921 3.510463 30 C 10.855478 9.431919 8.869727 2.845392 4.833229 31 C 14.573415 13.098177 12.564633 6.476475 1.159791 32 H 2.150476 2.100290 3.131220 8.565064 16.164005 33 H 2.150119 3.228136 2.129111 7.343429 14.526589 34 H 5.853172 4.201937 4.460170 4.102014 11.176980 35 H 7.467736 6.944358 6.606680 5.430386 10.758784 36 H 6.030856 4.880480 4.037370 2.570300 9.725820 37 H 10.054604 8.034037 8.076841 3.349663 7.731531 38 H 11.850379 9.953022 9.787397 4.090928 5.633239 39 H 13.950842 12.179310 11.880605 5.838993 3.490920 40 H 12.497832 11.280318 10.589006 4.861910 3.493138 41 H 10.078885 8.807524 8.150689 2.478412 5.649737 42 H 3.933203 3.307506 2.068397 4.962399 12.159578 43 H 4.154973 2.793124 2.085035 5.130901 12.479425 11 12 13 14 15 11 C 0.000000 12 C 2.092157 0.000000 13 C 3.480992 2.537418 0.000000 14 C 4.057256 3.614919 1.517758 0.000000 15 C 4.662034 4.124696 2.691159 1.570680 0.000000 16 C 5.049717 5.043650 3.894450 2.590593 1.479808 17 C 5.782884 5.747678 4.992590 3.828015 2.451823 18 C 6.360035 5.892227 5.311073 4.373047 2.813283 19 C 5.837630 4.978875 4.516244 3.893484 2.433465 20 C 4.888985 3.912952 3.184984 2.686306 1.470031 21 C 5.479271 4.794444 2.598791 1.469544 1.584041 22 C 6.612157 6.178159 3.885783 2.621240 2.680526 23 C 8.507215 8.408626 6.088446 4.794680 4.887633 24 C 8.798052 8.382199 6.045988 4.836342 4.719517 25 C 10.197213 9.653535 7.328648 6.190764 5.947835 26 C 11.284954 10.870364 8.493534 7.334538 7.187511 27 C 12.576112 12.063392 9.702493 8.585475 8.354966 28 C 12.883692 12.173572 9.895972 8.853018 8.476635 29 C 11.951613 11.107650 8.922987 7.939294 7.462610 30 C 10.587678 9.804374 7.595639 6.570102 6.132415 31 C 14.279847 13.510313 11.257065 10.248053 9.831846 32 H 1.080203 3.136216 4.463174 4.873811 5.430833 33 H 3.150208 1.079563 2.876743 4.063647 4.431578 34 H 5.116961 5.456695 4.160557 2.759514 2.219742 35 H 7.420929 6.943004 6.348358 5.372669 3.805408 36 H 5.952782 4.892968 2.757002 2.178427 2.211831 37 H 9.280723 9.332501 7.031588 5.735937 5.864777 38 H 11.217748 10.982131 8.579941 7.388732 7.383729 39 H 13.428849 12.998982 10.608297 9.477517 9.304180 40 H 12.375969 11.388690 9.316623 8.419489 7.843552 41 H 9.910717 8.999267 6.899748 5.948132 5.403738 42 H 4.145440 2.666268 1.086398 2.176399 2.905376 43 H 3.904061 3.175187 1.093001 2.120648 3.560886 16 17 18 19 20 16 C 0.000000 17 C 1.346399 0.000000 18 C 2.412866 1.449183 0.000000 19 C 2.772653 2.381075 1.350117 0.000000 20 C 2.440518 2.730527 2.350615 1.335754 0.000000 21 C 2.639623 3.732610 4.054882 3.638280 2.644949 22 C 3.100798 4.135027 4.640620 4.577983 3.861021 23 C 4.748703 5.590535 6.309156 6.614986 6.126471 24 C 4.819397 5.536497 5.946570 6.131912 5.729613 25 C 6.056253 6.587451 6.803124 7.013418 6.773096 26 C 7.171224 7.702832 8.028422 8.334826 8.100382 27 C 8.360153 8.779954 8.970005 9.279139 9.146559 28 C 8.592685 8.894487 8.856597 9.087336 9.061546 29 C 7.696547 7.957826 7.771059 7.899516 7.904195 30 C 6.388160 6.754342 6.668201 6.772995 6.673007 31 C 9.949493 10.175054 10.051540 10.286424 10.334573 32 H 5.578515 6.238041 6.942832 6.575189 5.731861 33 H 5.522831 6.137563 6.035486 4.945725 3.930634 34 H 1.082034 2.111733 3.398041 3.854521 3.429475 35 H 3.307181 2.186105 1.088457 2.159849 3.326936 36 H 3.478969 4.385713 4.370507 3.695248 2.711682 37 H 5.577222 6.363932 7.170098 7.581712 7.136648 38 H 7.269930 7.892097 8.398988 8.758004 8.443322 39 H 9.244547 9.674282 9.935558 10.295079 10.154424 40 H 8.157052 8.315408 7.941971 7.995266 8.094767 41 H 5.797144 6.124402 5.883658 5.863607 5.783269 42 H 4.304751 5.247013 5.269375 4.266088 2.962121 43 H 4.680920 5.880302 6.294737 5.549957 4.219308 21 22 23 24 25 21 C 0.000000 22 C 1.477153 0.000000 23 C 3.889246 2.423874 0.000000 24 C 3.612191 2.217250 1.367359 0.000000 25 C 4.863771 3.588605 2.539928 1.475897 0.000000 26 C 6.093498 4.721500 3.029759 2.508580 1.400429 27 C 7.278758 5.973955 4.411035 3.779783 2.421912 28 C 7.450193 6.309385 5.210516 4.270783 2.795019 29 C 6.490099 5.520763 4.950567 3.765075 2.421810 30 C 5.130570 4.135888 3.768300 2.485931 1.399889 31 C 8.828369 7.727490 6.621906 5.706215 4.230465 32 H 6.304977 7.325804 9.050344 9.461558 10.889505 33 H 5.010982 6.462667 8.797741 8.609910 9.786126 34 H 2.962562 3.079893 4.316033 4.690145 6.019494 35 H 4.885556 5.277294 6.696177 6.245372 6.910390 36 H 1.085143 2.128391 4.478822 3.909786 4.946454 37 H 4.932024 3.482960 1.080076 2.210874 2.943504 38 H 6.288635 4.841015 2.738709 2.738051 2.162303 39 H 8.220192 6.865897 5.072835 4.653786 3.404691 40 H 6.950836 6.156491 5.889947 4.632648 3.404650 41 H 4.480491 3.741656 4.033838 2.677736 2.146991 42 H 2.758369 4.154021 6.488015 6.216880 7.367290 43 H 3.076809 4.111411 6.090098 6.144416 7.430015 26 27 28 29 30 26 C 0.000000 27 C 1.385499 0.000000 28 C 2.408199 1.399635 0.000000 29 C 2.787589 2.425000 1.399016 0.000000 30 C 2.412719 2.787793 2.408279 1.386057 0.000000 31 C 3.720289 2.454083 1.435446 2.454699 3.721193 32 H 11.919404 13.236851 13.612954 12.730817 11.357096 33 H 11.056838 12.181265 12.176321 11.041205 9.793337 34 H 6.990222 8.252152 8.658416 7.906261 6.579182 35 H 8.089183 8.909385 8.703511 7.627767 6.657667 36 H 6.250215 7.318802 7.318966 6.247423 4.960197 37 H 2.923917 4.254136 5.283864 5.303702 4.304034 38 H 1.084356 2.131403 3.384877 3.871783 3.401476 39 H 2.147077 1.083965 2.156788 3.406799 3.871741 40 H 3.871656 3.406927 2.156191 1.084074 2.147689 41 H 3.391951 3.871096 3.392890 2.145206 1.083341 42 H 8.609918 9.730026 9.774241 8.704876 7.438316 43 H 8.498976 9.723582 10.003620 9.119360 7.804333 31 32 33 34 35 31 C 0.000000 32 H 15.022056 0.000000 33 H 13.465083 4.165620 0.000000 34 H 10.046608 5.512326 6.079442 0.000000 35 H 9.808623 7.970381 7.032331 4.190594 0.000000 36 H 8.636678 6.876037 4.876316 3.972008 5.134107 37 H 6.623875 9.745223 9.775795 5.018201 7.497431 38 H 4.583469 11.782913 11.262608 6.929035 8.530642 39 H 2.674934 14.052407 13.153505 9.056134 9.862374 40 H 2.676020 13.196851 11.228000 8.489785 7.721776 41 H 4.597153 10.724813 8.921468 6.142258 5.904409 42 H 11.081872 5.194617 2.573165 4.781402 6.252555 43 H 11.366387 4.810912 3.530140 4.758664 7.315557 36 37 38 39 40 36 H 0.000000 37 H 5.551284 0.000000 38 H 6.588946 2.281077 0.000000 39 H 8.308912 4.708386 2.454778 0.000000 40 H 6.577780 6.321355 4.955820 4.301701 0.000000 41 H 4.180413 4.774907 4.295211 4.955047 2.476678 42 H 2.493515 7.494851 8.824133 10.685850 8.982467 43 H 3.218094 6.969068 8.504716 10.575881 9.575016 41 42 43 41 H 0.000000 42 H 6.643263 0.000000 43 H 7.204068 1.776959 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3249929 0.0642614 0.0618947 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.0092463820 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2862.9751252878 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ 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-94797.chk" B after Tr= 0.000007 -0.000001 0.000001 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36561243. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 992. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 1226 241. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 992. Iteration 1 A^-1*A deviation from orthogonality is 2.39D-15 for 1968 1850. Error on total polarization charges = 0.00838 SCF Done: E(RwB97XD) = -1754.31092692 A.U. after 4 cycles NFock= 4 Conv=0.33D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001584 -0.000000258 0.000000098 2 9 -0.000000252 -0.000002465 -0.000000190 3 9 -0.000001313 0.000001111 -0.000000032 4 8 0.000001425 0.000000567 0.000000164 5 1 0.000001645 0.000000621 0.000000138 6 7 0.000000310 0.000001813 0.000000184 7 7 0.000001265 0.000001249 0.000000169 8 7 0.000000548 0.000001776 0.000000142 9 7 0.000000059 -0.000000040 -0.000000028 10 7 -0.000001589 -0.000001412 -0.000000195 11 6 0.000001188 0.000001400 0.000000127 12 6 -0.000000035 0.000002080 0.000000060 13 6 0.000000364 0.000001786 0.000000177 14 6 0.000000623 0.000001005 0.000000137 15 6 -0.000000431 -0.000000059 -0.000000022 16 6 0.000000166 -0.000000854 -0.000000047 17 6 -0.000000275 -0.000001564 -0.000000109 18 6 -0.000001560 -0.000001415 -0.000000211 19 6 -0.000001796 -0.000000402 -0.000000177 20 6 -0.000001121 0.000000103 -0.000000040 21 6 0.000000015 0.000000644 0.000000054 22 6 0.000000501 0.000000161 0.000000048 23 6 0.000001334 -0.000000719 0.000000078 24 6 0.000000531 -0.000000399 0.000000007 25 6 0.000000034 -0.000000664 -0.000000029 26 6 0.000000537 -0.000000971 0.000000003 27 6 0.000000131 -0.000001182 -0.000000071 28 6 -0.000000787 -0.000001028 -0.000000133 29 6 -0.000001313 -0.000000729 -0.000000135 30 6 -0.000000894 -0.000000501 -0.000000079 31 6 -0.000001292 -0.000001245 -0.000000213 32 1 0.000001637 0.000001065 0.000000211 33 1 -0.000000683 0.000002419 0.000000098 34 1 0.000000861 -0.000000978 -0.000000002 35 1 -0.000001913 -0.000001950 -0.000000279 36 1 -0.000000526 0.000001079 0.000000010 37 1 0.000001915 -0.000001052 0.000000094 38 1 0.000001307 -0.000001053 0.000000032 39 1 0.000000546 -0.000001407 -0.000000051 40 1 -0.000002065 -0.000000630 -0.000000189 41 1 -0.000001298 -0.000000279 -0.000000110 42 1 -0.000000298 0.000002083 0.000000100 43 1 0.000000917 0.000002294 0.000000210 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002465 RMS 0.000000963 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000181 RMS 0.000000052 Search for a local minimum. Step number 125 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 125 DE= 6.37D-12 DEPred=-2.86D-11 R=-2.23D-01 Trust test=-2.23D-01 RLast= 4.17D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 0 -1 -1 0 0 -1 0 0 -1 -1 0 -1 -1 0 -1 ITU= 0 0 0 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 -1 -1 0 0 0 -1 ITU= -1 0 -1 -1 0 0 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 -1 0 0 ITU= 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 ITU= -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 -1 -1 0 -1 -1 0 -1 -1 Eigenvalues --- 0.00221 0.00268 0.00364 0.00982 0.01164 Eigenvalues --- 0.01276 0.01558 0.01590 0.01688 0.01818 Eigenvalues --- 0.01867 0.01975 0.01990 0.02057 0.02102 Eigenvalues --- 0.02117 0.02144 0.02158 0.02165 0.02198 Eigenvalues --- 0.02212 0.02226 0.02257 0.02274 0.02391 Eigenvalues --- 0.02466 0.02530 0.02553 0.02601 0.02808 Eigenvalues --- 0.03241 0.03550 0.05079 0.05411 0.05500 Eigenvalues --- 0.05827 0.06322 0.06630 0.07126 0.07309 Eigenvalues --- 0.07927 0.08263 0.09242 0.10426 0.12347 Eigenvalues --- 0.13162 0.15153 0.15855 0.15914 0.15969 Eigenvalues --- 0.15994 0.16002 0.16010 0.16038 0.16131 Eigenvalues --- 0.16734 0.17801 0.19288 0.20636 0.20838 Eigenvalues --- 0.22017 0.22683 0.22863 0.22987 0.23846 Eigenvalues --- 0.24036 0.24290 0.24661 0.24779 0.25018 Eigenvalues --- 0.25125 0.25535 0.25858 0.26033 0.28261 Eigenvalues --- 0.29539 0.30095 0.30459 0.30981 0.32474 Eigenvalues --- 0.33237 0.34041 0.34414 0.34843 0.35014 Eigenvalues --- 0.35158 0.35204 0.35291 0.35391 0.35418 Eigenvalues --- 0.35447 0.35474 0.35625 0.35705 0.35792 Eigenvalues --- 0.36005 0.36223 0.36906 0.40672 0.42211 Eigenvalues --- 0.42425 0.42616 0.44231 0.45842 0.46643 Eigenvalues --- 0.46832 0.47933 0.48364 0.49100 0.50498 Eigenvalues --- 0.51287 0.51421 0.52036 0.52742 0.53523 Eigenvalues --- 0.55032 0.56215 0.56862 0.58200 0.61259 Eigenvalues --- 0.64732 0.68179 1.28582 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 125 124 123 122 121 120 119 118 117 116 RFO step: Lambda=-6.61691278D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.61178 0.38822 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000650 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29304 -0.00000 -0.00000 0.00000 0.00000 3.29304 R2 3.24018 0.00000 -0.00000 0.00000 0.00000 3.24018 R3 2.53678 0.00000 0.00000 0.00000 0.00000 2.53678 R4 2.55221 0.00000 0.00000 0.00000 0.00000 2.55221 R5 1.84800 0.00000 -0.00000 0.00000 0.00000 1.84800 R6 2.60080 -0.00000 0.00000 0.00000 0.00000 2.60080 R7 2.55997 -0.00000 0.00000 -0.00000 -0.00000 2.55997 R8 2.49910 -0.00000 -0.00000 -0.00000 -0.00000 2.49910 R9 2.55995 0.00000 0.00000 0.00000 0.00000 2.55995 R10 2.49648 0.00000 -0.00000 0.00000 0.00000 2.49648 R11 2.53354 0.00000 0.00000 0.00000 0.00000 2.53354 R12 2.74557 0.00000 -0.00000 0.00000 0.00000 2.74557 R13 2.45942 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D90 0.02182 -0.00000 -0.00000 0.00000 -0.00000 0.02182 D91 0.00885 0.00000 -0.00000 0.00000 -0.00000 0.00885 D92 -3.12023 -0.00000 -0.00000 0.00000 -0.00000 -3.12023 D93 3.13425 0.00000 0.00000 -0.00000 0.00000 3.13425 D94 -0.00632 0.00000 0.00000 0.00000 0.00000 -0.00632 D95 -0.00689 0.00000 0.00000 -0.00000 0.00000 -0.00689 D96 3.13573 -0.00000 0.00000 -0.00000 0.00000 3.13573 D97 -0.00478 -0.00000 0.00000 0.00000 0.00000 -0.00478 D98 -3.14010 -0.00000 -0.00000 0.00000 0.00000 -3.14010 D99 3.12450 -0.00000 0.00000 -0.00000 -0.00000 3.12450 D100 -0.01082 -0.00000 0.00000 -0.00000 -0.00000 -0.01082 D101 -0.00135 0.00000 0.00000 -0.00000 0.00000 -0.00135 D102 -3.13954 0.00000 0.00000 -0.00000 0.00000 -3.13954 D103 3.13399 0.00000 0.00000 -0.00000 0.00000 3.13399 D104 -0.00420 0.00000 0.00000 -0.00000 0.00000 -0.00420 D105 0.00328 0.00000 -0.00000 0.00000 -0.00000 0.00328 D106 -3.14003 0.00000 -0.00000 0.00000 -0.00000 -3.14003 D107 3.14146 -0.00000 -0.00000 0.00000 -0.00000 3.14146 D108 -0.00185 0.00000 -0.00000 0.00000 -0.00000 -0.00185 D109 0.00090 -0.00000 -0.00000 0.00000 -0.00000 0.00090 D110 3.14146 0.00000 -0.00000 0.00000 0.00000 3.14146 D111 -3.13897 -0.00000 -0.00000 0.00000 -0.00000 -3.13897 D112 0.00159 0.00000 -0.00000 0.00000 -0.00000 0.00159 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000028 0.000006 NO RMS Displacement 0.000006 0.000004 NO Predicted change in Energy=-7.230761D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.698669 5.255597 7.297042 2 9 0 -1.098348 8.020910 3.889294 3 9 0 3.916411 9.708270 4.006339 4 8 0 3.114781 5.639110 4.848434 5 1 0 3.293411 5.419489 3.912389 6 7 0 5.245551 7.458527 0.932338 7 7 0 4.379149 6.034002 2.446597 8 7 0 4.970315 7.082075 3.068843 9 7 0 2.057558 7.509876 8.469820 10 7 0 -0.507763 9.397711 15.390450 11 6 0 4.568106 6.309407 1.168434 12 6 0 5.475825 7.918182 2.150783 13 6 0 4.955348 7.170345 4.518976 14 6 0 3.553394 6.928322 5.047690 15 6 0 2.441492 8.032683 4.942344 16 6 0 1.081362 7.560707 4.600122 17 6 0 0.136008 8.437709 4.212867 18 6 0 0.376399 9.857425 4.376423 19 6 0 1.664981 10.258647 4.339130 20 6 0 2.680477 9.398549 4.454197 21 6 0 3.101101 7.551017 6.299585 22 6 0 2.320483 6.882249 7.360418 23 6 0 1.044245 5.475799 8.866500 24 6 0 1.333888 6.725477 9.339876 25 6 0 0.939467 7.282815 10.648340 26 6 0 0.403416 6.470789 11.655546 27 6 0 0.027350 7.009765 12.875254 28 6 0 0.189721 8.380494 13.107022 29 6 0 0.730819 9.201256 12.111629 30 6 0 1.101343 8.651357 10.894470 31 6 0 -0.196016 8.943295 14.369942 32 1 0 4.204382 5.657435 0.387744 33 1 0 5.989665 8.831462 2.410295 34 1 0 0.851255 6.506428 4.679768 35 1 0 -0.454206 10.488487 4.687220 36 1 0 3.741247 8.326366 6.707729 37 1 0 0.481668 4.685457 9.341295 38 1 0 0.286212 5.404472 11.497246 39 1 0 -0.385493 6.374019 13.650088 40 1 0 0.857172 10.262471 12.293491 41 1 0 1.520920 9.280582 10.118803 42 1 0 5.341396 8.145025 4.803981 43 1 0 5.601836 6.391941 4.932245 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.204133 0.000000 3 F 5.964344 5.292323 0.000000 4 O 2.854494 4.933901 4.231997 0.000000 5 H 3.745122 5.104456 4.334812 0.977917 0.000000 6 N 7.612012 7.021746 4.034530 4.815212 4.104782 7 N 5.596222 6.002678 4.018354 2.742879 1.924837 8 N 5.649545 6.195419 2.981025 2.948236 2.507542 9 N 2.566316 5.585885 5.311397 4.210929 5.164032 10 N 9.355677 11.598317 12.217518 11.763673 12.728749 11 C 6.848651 6.514678 4.475565 4.012961 3.153743 12 C 6.916664 6.800936 3.013183 4.248060 3.756282 13 C 4.689336 6.145502 2.789847 2.416798 2.489073 14 C 3.361190 4.916740 2.990703 1.376282 1.906063 15 C 3.715992 3.693172 2.420554 2.488238 2.935192 16 C 3.601108 2.338417 3.605844 2.808735 3.154513 17 C 4.698923 1.342407 3.993548 4.136325 4.378256 18 C 5.608496 2.405194 3.562429 5.051308 5.331000 19 C 5.812133 3.584105 2.341495 4.868412 5.123606 20 C 5.119547 4.061591 1.350569 3.804921 4.062286 21 C 2.868917 4.864737 3.252299 2.400295 3.206104 22 C 1.742603 5.003364 4.667250 2.913137 3.869775 23 C 1.714631 5.986725 7.055800 4.523124 5.441060 24 C 2.542986 6.107598 6.634236 4.952254 5.916329 25 C 3.989636 7.098040 7.672106 6.408796 7.374691 26 C 4.706477 8.060573 9.018469 7.374277 8.331493 27 C 6.081682 9.112469 10.053078 8.708660 9.671043 28 C 6.767405 9.314232 9.923389 9.180165 10.146020 29 C 6.299619 8.505636 8.723576 8.433632 9.385956 30 C 4.982917 7.369436 7.515851 7.048554 7.999974 31 C 8.198467 10.559781 11.175935 10.608399 11.573838 32 H 7.360602 6.779809 5.439339 4.591875 3.648234 33 H 7.421573 7.285901 2.759443 4.939695 4.600829 34 H 3.022055 2.592191 4.483356 2.429865 2.781085 35 H 6.231306 2.672179 4.491618 6.023298 6.351357 36 H 3.734841 5.608793 3.039383 3.327278 4.057637 37 H 2.446451 6.583769 8.092458 5.294199 6.157737 38 H 4.433837 8.163558 9.370950 7.229285 8.159260 39 H 6.779070 9.924389 11.073640 9.500585 10.453145 40 H 7.123299 8.915109 8.851156 9.049924 9.981613 41 H 4.918783 6.874163 6.579021 6.601326 7.521259 42 H 5.275757 6.505564 2.260652 3.352522 3.523880 43 H 4.703005 6.973790 3.833536 2.599850 2.704551 6 7 8 9 10 6 N 0.000000 7 N 2.252311 0.000000 8 N 2.186807 1.354668 0.000000 9 N 8.184105 6.621722 6.151237 0.000000 10 N 15.681137 14.238672 13.681867 7.618393 0.000000 11 C 1.354677 1.321081 2.090537 7.813720 15.413235 12 C 1.322467 2.200077 1.340690 7.195936 14.604147 13 C 3.609881 2.432702 1.452894 4.911379 12.369142 14 C 4.481142 2.871823 2.438676 3.779776 11.382599 15 C 4.926718 3.738715 3.287644 3.586617 10.941861 16 C 5.550095 4.224204 4.206883 3.991254 11.060338 17 C 6.150455 5.186690 5.149471 4.761815 11.237188 18 C 6.428458 5.862150 5.524165 5.009310 11.059017 19 C 5.680438 5.366191 4.757044 4.977195 11.295738 20 C 4.769359 4.270377 3.539579 4.481110 11.391510 21 C 5.780533 4.333620 3.761856 2.408443 9.953793 22 C 7.085784 5.394744 5.047688 1.301468 8.877383 23 C 9.194189 7.255917 7.183799 2.306865 7.768657 24 C 9.301890 7.567631 7.257865 1.376944 6.866000 25 C 10.628919 8.981065 8.587014 2.459193 5.390256 26 C 11.807162 10.040019 9.744829 3.736942 4.831835 27 C 13.040869 11.342273 10.981977 4.876444 3.509251 28 C 13.214930 11.691963 11.193972 5.074488 2.595237 29 C 12.181808 10.805306 10.209614 4.228921 3.510463 30 C 10.855477 9.431920 8.869725 2.845391 4.833229 31 C 14.573414 13.098178 12.564631 6.476475 1.159791 32 H 2.150476 2.100290 3.131220 8.565065 16.164008 33 H 2.150119 3.228136 2.129111 7.343426 14.526583 34 H 5.853167 4.201937 4.460169 4.102021 11.176992 35 H 7.467732 6.944361 6.606679 5.430391 10.758801 36 H 6.030855 4.880481 4.037370 2.570298 9.725817 37 H 10.054604 8.034040 8.076843 3.349663 7.731531 38 H 11.850378 9.953024 9.787397 4.090929 5.633239 39 H 13.950841 12.179311 11.880604 5.838993 3.490920 40 H 12.497830 11.280318 10.589003 4.861909 3.493138 41 H 10.078884 8.807525 8.150687 2.478412 5.649737 42 H 3.933203 3.307506 2.068397 4.962398 12.159573 43 H 4.154974 2.793123 2.085035 5.130899 12.479419 11 12 13 14 15 11 C 0.000000 12 C 2.092157 0.000000 13 C 3.480992 2.537418 0.000000 14 C 4.057256 3.614918 1.517758 0.000000 15 C 4.662035 4.124694 2.691159 1.570680 0.000000 16 C 5.049715 5.043646 3.894450 2.590593 1.479808 17 C 5.782883 5.747673 4.992589 3.828015 2.451823 18 C 6.360035 5.892223 5.311073 4.373047 2.813283 19 C 5.837632 4.978872 4.516244 3.893484 2.433465 20 C 4.888986 3.912950 3.184985 2.686306 1.470031 21 C 5.479271 4.794443 2.598791 1.469544 1.584042 22 C 6.612158 6.178158 3.885783 2.621241 2.680527 23 C 8.507216 8.408626 6.088447 4.794680 4.887633 24 C 8.798053 8.382198 6.045987 4.836342 4.719519 25 C 10.197214 9.653533 7.328646 6.190764 5.947838 26 C 11.284955 10.870363 8.493533 7.334538 7.187513 27 C 12.576113 12.063390 9.702491 8.585475 8.354969 28 C 12.883693 12.173569 9.895969 8.853018 8.476639 29 C 11.951614 11.107646 8.922983 7.939294 7.462614 30 C 10.587679 9.804371 7.595635 6.570101 6.132419 31 C 14.279848 13.510310 11.257062 10.248052 9.831850 32 H 1.080203 3.136216 4.463174 4.873811 5.430834 33 H 3.150208 1.079563 2.876743 4.063645 4.431574 34 H 5.116959 5.456690 4.160556 2.759514 2.219742 35 H 7.420929 6.943000 6.348358 5.372669 3.805408 36 H 5.952782 4.892967 2.757003 2.178427 2.211831 37 H 9.280725 9.332501 7.031590 5.735939 5.864777 38 H 11.217749 10.982130 8.579941 7.388733 7.383730 39 H 13.428850 12.998980 10.608295 9.477517 9.304183 40 H 12.375970 11.388686 9.316618 8.419488 7.843557 41 H 9.910718 8.999264 6.899743 5.948131 5.403743 42 H 4.145440 2.666268 1.086398 2.176399 2.905376 43 H 3.904060 3.175188 1.093001 2.120648 3.560886 16 17 18 19 20 16 C 0.000000 17 C 1.346399 0.000000 18 C 2.412866 1.449183 0.000000 19 C 2.772653 2.381075 1.350117 0.000000 20 C 2.440517 2.730526 2.350615 1.335754 0.000000 21 C 2.639623 3.732611 4.054882 3.638280 2.644949 22 C 3.100800 4.135029 4.640621 4.577983 3.861021 23 C 4.748705 5.590537 6.309156 6.614985 6.126470 24 C 4.819403 5.536503 5.946574 6.131914 5.729613 25 C 6.056261 6.587461 6.803132 7.013422 6.773097 26 C 7.171230 7.702840 8.028428 8.334828 8.100383 27 C 8.360161 8.779965 8.970013 9.279143 9.146560 28 C 8.592695 8.894501 8.856609 9.087342 9.061549 29 C 7.696558 7.957841 7.771073 7.899524 7.904198 30 C 6.388171 6.754356 6.668214 6.773002 6.673010 31 C 9.949504 10.175069 10.051553 10.286431 10.334576 32 H 5.578515 6.238040 6.942833 6.575192 5.731864 33 H 5.522825 6.137556 6.035480 4.945720 3.930630 34 H 1.082034 2.111733 3.398041 3.854521 3.429475 35 H 3.307181 2.186105 1.088457 2.159849 3.326936 36 H 3.478970 4.385713 4.370507 3.695247 2.711681 37 H 5.577223 6.363933 7.170097 7.581711 7.136647 38 H 7.269934 7.892101 8.398990 8.758005 8.443322 39 H 9.244553 9.674291 9.935565 10.295082 10.154425 40 H 8.157065 8.315426 7.941987 7.995276 8.094771 41 H 5.797156 6.124418 5.883673 5.863616 5.783273 42 H 4.304751 5.247013 5.269376 4.266089 2.962122 43 H 4.680920 5.880301 6.294737 5.549957 4.219308 21 22 23 24 25 21 C 0.000000 22 C 1.477153 0.000000 23 C 3.889247 2.423875 0.000000 24 C 3.612191 2.217250 1.367359 0.000000 25 C 4.863771 3.588605 2.539929 1.475897 0.000000 26 C 6.093498 4.721501 3.029759 2.508580 1.400429 27 C 7.278758 5.973955 4.411035 3.779783 2.421912 28 C 7.450192 6.309385 5.210517 4.270783 2.795019 29 C 6.490098 5.520763 4.950568 3.765075 2.421810 30 C 5.130570 4.135887 3.768300 2.485931 1.399889 31 C 8.828368 7.727490 6.621906 5.706215 4.230465 32 H 6.304977 7.325805 9.050346 9.461559 10.889507 33 H 5.010980 6.462665 8.797740 8.609908 9.786122 34 H 2.962563 3.079896 4.316037 4.690152 6.019503 35 H 4.885555 5.277295 6.696176 6.245377 6.910399 36 H 1.085143 2.128391 4.478822 3.909785 4.946452 37 H 4.932025 3.482960 1.080076 2.210874 2.943504 38 H 6.288636 4.841015 2.738709 2.738052 2.162303 39 H 8.220192 6.865898 5.072835 4.653786 3.404691 40 H 6.950835 6.156491 5.889947 4.632648 3.404650 41 H 4.480490 3.741656 4.033838 2.677736 2.146991 42 H 2.758370 4.154021 6.488015 6.216879 7.367288 43 H 3.076809 4.111411 6.090100 6.144415 7.430012 26 27 28 29 30 26 C 0.000000 27 C 1.385499 0.000000 28 C 2.408199 1.399635 0.000000 29 C 2.787589 2.425000 1.399016 0.000000 30 C 2.412719 2.787793 2.408279 1.386057 0.000000 31 C 3.720289 2.454083 1.435446 2.454699 3.721193 32 H 11.919406 13.236853 13.612956 12.730820 11.357099 33 H 11.056836 12.181262 12.176317 11.041199 9.793332 34 H 6.990230 8.252161 8.658427 7.906274 6.579194 35 H 8.089189 8.909394 8.703525 7.627784 6.657682 36 H 6.250214 7.318800 7.318963 6.247419 4.960193 37 H 2.923917 4.254136 5.283865 5.303703 4.304034 38 H 1.084356 2.131403 3.384877 3.871784 3.401476 39 H 2.147077 1.083965 2.156788 3.406799 3.871741 40 H 3.871656 3.406927 2.156191 1.084074 2.147689 41 H 3.391951 3.871096 3.392890 2.145205 1.083341 42 H 8.609917 9.730024 9.774237 8.704870 7.438312 43 H 8.498974 9.723579 10.003615 9.119353 7.804327 31 32 33 34 35 31 C 0.000000 32 H 15.022058 0.000000 33 H 13.465078 4.165620 0.000000 34 H 10.046620 5.512324 6.079436 0.000000 35 H 9.808639 7.970382 7.032324 4.190594 0.000000 36 H 8.636675 6.876037 4.876314 3.972009 5.134107 37 H 6.623876 9.745225 9.775794 5.018204 7.497429 38 H 4.583469 11.782915 11.262607 6.929040 8.530644 39 H 2.674934 14.052409 13.153502 9.056143 9.862382 40 H 2.676020 13.196854 11.227993 8.489798 7.721797 41 H 4.597153 10.724815 8.921462 6.142271 5.904427 42 H 11.081868 5.194617 2.573165 4.781402 6.252556 43 H 11.366381 4.810911 3.530143 4.758663 7.315557 36 37 38 39 40 36 H 0.000000 37 H 5.551284 0.000000 38 H 6.588946 2.281077 0.000000 39 H 8.308910 4.708386 2.454778 0.000000 40 H 6.577775 6.321356 4.955820 4.301701 0.000000 41 H 4.180408 4.774907 4.295211 4.955047 2.476678 42 H 2.493515 7.494852 8.824133 10.685848 8.982461 43 H 3.218095 6.969070 8.504716 10.575879 9.575008 41 42 43 41 H 0.000000 42 H 6.643257 0.000000 43 H 7.204062 1.776959 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3249926 0.0642614 0.0618947 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.0090241725 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2862.9749030820 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ 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-94797.chk" B after Tr= -0.000004 0.000002 -0.000001 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36561243. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 581. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 1983 735. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 581. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 1807 1314. Error on total polarization charges = 0.00838 SCF Done: E(RwB97XD) = -1754.31092692 A.U. after 2 cycles NFock= 2 Conv=0.85D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001690 -0.000000269 0.000000076 2 9 -0.000000347 -0.000002475 -0.000000192 3 9 -0.000001302 0.000001092 -0.000000099 4 8 0.000001455 0.000000535 0.000000187 5 1 0.000001637 0.000000627 0.000000136 6 7 0.000000359 0.000001766 0.000000227 7 7 0.000001132 0.000001274 0.000000169 8 7 0.000000577 0.000001775 0.000000184 9 7 -0.000000015 -0.000000036 -0.000000109 10 7 -0.000001646 -0.000001415 -0.000000251 11 6 0.000001141 0.000001448 0.000000094 12 6 0.000000033 0.000002063 0.000000024 13 6 0.000000371 0.000001794 0.000000213 14 6 0.000000550 0.000001036 0.000000104 15 6 -0.000000407 -0.000000076 -0.000000087 16 6 0.000000168 -0.000000838 -0.000000035 17 6 -0.000000150 -0.000001579 -0.000000006 18 6 -0.000001586 -0.000001446 -0.000000180 19 6 -0.000001874 -0.000000248 -0.000000229 20 6 -0.000001055 -0.000000013 0.000000057 21 6 -0.000000017 0.000000587 0.000000023 22 6 0.000000501 0.000000172 0.000000103 23 6 0.000001372 -0.000000740 0.000000082 24 6 0.000000543 -0.000000345 0.000000000 25 6 0.000000050 -0.000000661 -0.000000001 26 6 0.000000598 -0.000000976 0.000000001 27 6 0.000000154 -0.000001214 -0.000000072 28 6 -0.000000809 -0.000001039 -0.000000173 29 6 -0.000001355 -0.000000700 -0.000000182 30 6 -0.000000917 -0.000000506 -0.000000100 31 6 -0.000001265 -0.000001209 -0.000000089 32 1 0.000001606 0.000001081 0.000000211 33 1 -0.000000659 0.000002394 0.000000098 34 1 0.000000859 -0.000000929 0.000000005 35 1 -0.000001898 -0.000001953 -0.000000293 36 1 -0.000000519 0.000001077 0.000000010 37 1 0.000001912 -0.000001067 0.000000103 38 1 0.000001345 -0.000001064 0.000000044 39 1 0.000000563 -0.000001412 -0.000000030 40 1 -0.000002113 -0.000000619 -0.000000199 41 1 -0.000001322 -0.000000278 -0.000000119 42 1 -0.000000292 0.000002100 0.000000096 43 1 0.000000930 0.000002288 0.000000197 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002475 RMS 0.000000966 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000222 RMS 0.000000058 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= -5.46D-12 DEPred=-7.23D-12 R= 7.55D-01 Trust test= 7.55D-01 RLast= 1.79D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 0 0 -1 -1 0 -1 -1 0 ITU= -1 0 0 0 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 -1 -1 0 0 0 ITU= -1 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 -1 0 ITU= 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 ITU= 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 -1 -1 0 -1 -1 0 -1 Eigenvalues --- 0.00221 0.00268 0.00364 0.00982 0.01164 Eigenvalues --- 0.01276 0.01558 0.01590 0.01688 0.01818 Eigenvalues --- 0.01867 0.01975 0.01990 0.02057 0.02102 Eigenvalues --- 0.02117 0.02144 0.02158 0.02165 0.02198 Eigenvalues --- 0.02212 0.02226 0.02257 0.02274 0.02391 Eigenvalues --- 0.02466 0.02530 0.02553 0.02601 0.02808 Eigenvalues --- 0.03241 0.03550 0.05079 0.05411 0.05500 Eigenvalues --- 0.05827 0.06322 0.06630 0.07126 0.07309 Eigenvalues --- 0.07927 0.08263 0.09242 0.10426 0.12347 Eigenvalues --- 0.13162 0.15153 0.15855 0.15914 0.15969 Eigenvalues --- 0.15994 0.16002 0.16010 0.16038 0.16131 Eigenvalues --- 0.16734 0.17801 0.19288 0.20636 0.20838 Eigenvalues --- 0.22017 0.22683 0.22863 0.22987 0.23846 Eigenvalues --- 0.24036 0.24290 0.24661 0.24779 0.25018 Eigenvalues --- 0.25125 0.25535 0.25858 0.26033 0.28261 Eigenvalues --- 0.29539 0.30095 0.30459 0.30981 0.32474 Eigenvalues --- 0.33237 0.34041 0.34414 0.34843 0.35014 Eigenvalues --- 0.35158 0.35204 0.35291 0.35391 0.35418 Eigenvalues --- 0.35447 0.35474 0.35625 0.35705 0.35792 Eigenvalues --- 0.36005 0.36223 0.36906 0.40672 0.42211 Eigenvalues --- 0.42425 0.42616 0.44231 0.45842 0.46643 Eigenvalues --- 0.46832 0.47933 0.48364 0.49100 0.50498 Eigenvalues --- 0.51287 0.51421 0.52036 0.52742 0.53523 Eigenvalues --- 0.55032 0.56215 0.56862 0.58200 0.61259 Eigenvalues --- 0.64732 0.68179 1.28582 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 126 125 124 123 122 121 120 119 118 117 RFO step: Lambda=-5.85323942D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.21486825D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004171 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29304 -0.00000 0.00000 -0.00000 -0.00000 3.29304 R2 3.24018 -0.00000 0.00000 0.00000 0.00000 3.24018 R3 2.53678 0.00000 0.00000 0.00000 0.00000 2.53678 R4 2.55221 0.00000 0.00000 -0.00000 -0.00000 2.55221 R5 1.84800 0.00000 0.00000 0.00000 0.00000 1.84800 R6 2.60080 0.00000 0.00000 -0.00000 -0.00000 2.60080 R7 2.55997 -0.00000 0.00000 -0.00000 -0.00000 2.55997 R8 2.49910 -0.00000 0.00000 0.00000 0.00000 2.49910 R9 2.55995 0.00000 0.00000 -0.00000 -0.00000 2.55995 R10 2.49648 0.00000 0.00000 0.00000 0.00000 2.49648 R11 2.53354 0.00000 0.00000 -0.00000 -0.00000 2.53354 R12 2.74557 0.00000 0.00000 0.00000 0.00000 2.74557 R13 2.45942 -0.00000 0.00000 -0.00000 -0.00000 2.45942 R14 2.60205 0.00000 0.00000 0.00000 0.00000 2.60205 R15 2.19169 -0.00000 0.00000 -0.00000 -0.00000 2.19169 R16 2.04129 -0.00000 0.00000 -0.00000 -0.00000 2.04129 R17 2.04008 -0.00000 0.00000 0.00000 0.00000 2.04008 R18 2.86815 -0.00000 0.00000 -0.00000 -0.00000 2.86815 R19 2.05300 -0.00000 0.00000 0.00000 0.00000 2.05300 R20 2.06547 0.00000 0.00000 0.00000 0.00000 2.06547 R21 2.96816 -0.00000 0.00000 -0.00000 -0.00000 2.96815 R22 2.77703 -0.00000 0.00000 -0.00000 -0.00000 2.77703 R23 2.79643 -0.00000 0.00000 -0.00000 -0.00000 2.79643 R24 2.77796 -0.00000 0.00000 0.00000 0.00000 2.77796 R25 2.99340 -0.00000 0.00000 -0.00000 -0.00000 2.99340 R26 2.54433 -0.00000 0.00000 -0.00000 -0.00000 2.54432 R27 2.04475 -0.00000 0.00000 -0.00000 -0.00000 2.04475 R28 2.73856 -0.00000 0.00000 -0.00000 -0.00000 2.73856 R29 2.55135 0.00000 0.00000 -0.00000 -0.00000 2.55135 R30 2.05689 -0.00000 0.00000 -0.00000 -0.00000 2.05689 R31 2.52421 0.00000 0.00000 0.00000 0.00000 2.52421 R32 2.79142 -0.00000 0.00000 0.00000 0.00000 2.79142 R33 2.05062 -0.00000 0.00000 0.00000 0.00000 2.05062 R34 2.58393 0.00000 0.00000 0.00000 0.00000 2.58393 R35 2.04105 0.00000 0.00000 0.00000 0.00000 2.04105 R36 2.78904 0.00000 0.00000 -0.00000 -0.00000 2.78904 R37 2.64643 0.00000 0.00000 -0.00000 -0.00000 2.64643 R38 2.64541 0.00000 0.00000 -0.00000 -0.00000 2.64541 R39 2.61821 -0.00000 0.00000 0.00000 0.00000 2.61821 R40 2.04914 0.00000 0.00000 0.00000 0.00000 2.04914 R41 2.64493 0.00000 0.00000 -0.00000 -0.00000 2.64493 R42 2.04840 0.00000 0.00000 0.00000 0.00000 2.04840 R43 2.64376 0.00000 0.00000 -0.00000 -0.00000 2.64376 R44 2.71260 0.00000 0.00000 0.00000 0.00000 2.71260 R45 2.61927 -0.00000 0.00000 0.00000 0.00000 2.61927 R46 2.04860 -0.00000 0.00000 0.00000 0.00000 2.04860 R47 2.04722 -0.00000 0.00000 0.00000 0.00000 2.04722 A1 1.55382 0.00000 0.00000 -0.00000 -0.00000 1.55382 A2 1.86579 -0.00000 0.00000 -0.00000 -0.00000 1.86579 A3 1.79398 0.00000 0.00000 -0.00000 -0.00000 1.79398 A4 1.79334 -0.00000 0.00000 0.00000 0.00000 1.79334 A5 1.90975 -0.00000 0.00000 0.00000 0.00000 1.90975 A6 2.09552 0.00000 0.00000 0.00000 0.00000 2.09552 A7 2.27767 0.00000 0.00000 -0.00000 -0.00000 2.27767 A8 1.94989 -0.00000 0.00000 -0.00000 -0.00000 1.94989 A9 2.00092 0.00000 0.00000 -0.00000 -0.00000 2.00092 A10 2.15845 0.00000 0.00000 -0.00000 -0.00000 2.15845 A11 2.12382 -0.00000 0.00000 0.00000 0.00000 2.12382 A12 1.92676 -0.00000 0.00000 0.00000 0.00000 1.92676 A13 2.21229 0.00000 0.00000 0.00000 0.00000 2.21229 A14 2.14413 -0.00000 0.00000 -0.00000 -0.00000 2.14413 A15 1.92572 -0.00000 0.00000 0.00000 0.00000 1.92572 A16 1.88882 -0.00000 0.00000 -0.00000 -0.00000 1.88882 A17 1.90501 0.00000 0.00000 0.00000 0.00000 1.90501 A18 1.96050 0.00000 0.00000 -0.00000 -0.00000 1.96050 A19 1.87661 -0.00000 0.00000 -0.00000 -0.00000 1.87661 A20 1.90664 -0.00000 0.00000 0.00000 0.00000 1.90664 A21 1.97503 -0.00000 0.00000 -0.00000 -0.00000 1.97503 A22 2.00789 -0.00000 0.00000 0.00000 0.00000 2.00789 A23 2.00664 -0.00000 0.00000 0.00000 0.00000 2.00664 A24 2.11579 0.00000 0.00000 -0.00000 -0.00000 2.11579 A25 2.11004 0.00000 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2.19272 -0.00000 0.00000 -0.00000 -0.00000 2.19272 A45 2.02819 0.00000 0.00000 0.00000 0.00000 2.02819 A46 2.13288 -0.00000 0.00000 -0.00000 -0.00000 2.13287 A47 1.92906 0.00000 0.00000 0.00000 0.00000 1.92906 A48 1.94456 0.00000 0.00000 0.00000 0.00000 1.94456 A49 1.99223 0.00000 0.00000 0.00000 0.00000 1.99223 A50 2.19576 -0.00000 0.00000 -0.00000 -0.00000 2.19576 A51 2.09509 0.00000 0.00000 0.00000 0.00000 2.09510 A52 1.93201 -0.00000 0.00000 0.00000 0.00000 1.93201 A53 2.10273 0.00000 0.00000 0.00000 0.00000 2.10273 A54 2.24839 0.00000 0.00000 -0.00000 -0.00000 2.24839 A55 1.99678 -0.00000 0.00000 0.00000 0.00000 1.99678 A56 2.07776 0.00000 0.00000 0.00000 0.00000 2.07776 A57 2.20861 -0.00000 0.00000 -0.00000 -0.00000 2.20861 A58 2.11876 -0.00000 0.00000 -0.00000 -0.00000 2.11876 A59 2.08765 0.00000 0.00000 0.00000 0.00000 2.08765 A60 2.07678 0.00000 0.00000 0.00000 0.00000 2.07678 A61 2.10771 0.00000 0.00000 -0.00000 -0.00000 2.10771 A62 2.10200 -0.00000 0.00000 -0.00000 -0.00000 2.10200 A63 2.07341 -0.00000 0.00000 0.00000 0.00000 2.07341 A64 2.08894 -0.00000 0.00000 -0.00000 -0.00000 2.08894 A65 2.09960 0.00000 0.00000 0.00000 0.00000 2.09960 A66 2.09463 -0.00000 0.00000 -0.00000 -0.00000 2.09463 A67 2.09625 0.00000 0.00000 0.00000 0.00000 2.09625 A68 2.09265 -0.00000 0.00000 -0.00000 -0.00000 2.09265 A69 2.09428 0.00000 0.00000 0.00000 0.00000 2.09428 A70 2.08913 -0.00000 0.00000 -0.00000 -0.00000 2.08913 A71 2.09442 -0.00000 0.00000 -0.00000 -0.00000 2.09442 A72 2.09963 0.00000 0.00000 0.00000 0.00000 2.09963 A73 2.10754 -0.00000 0.00000 -0.00000 -0.00000 2.10754 A74 2.07912 0.00000 0.00000 -0.00000 -0.00000 2.07912 A75 2.09653 0.00000 0.00000 0.00000 0.00000 2.09653 A76 3.14130 -0.00000 0.00000 -0.00000 -0.00000 3.14130 A77 3.14161 -0.00000 0.00000 -0.00000 -0.00000 3.14160 D1 0.00755 -0.00000 0.00000 -0.00000 -0.00000 0.00755 D2 3.13403 -0.00000 0.00000 -0.00000 -0.00000 3.13403 D3 -0.00857 0.00000 0.00000 0.00000 0.00000 -0.00857 D4 3.12222 -0.00000 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0.00000 -0.22433 D60 -2.56577 0.00000 0.00000 0.00000 0.00000 -2.56577 D61 2.28270 0.00000 0.00000 0.00000 0.00000 2.28271 D62 -0.05874 0.00000 0.00000 0.00000 0.00000 -0.05874 D63 3.13203 0.00000 0.00000 0.00000 0.00000 3.13203 D64 -0.20394 0.00000 0.00000 0.00000 0.00000 -0.20393 D65 -0.02665 -0.00000 0.00000 -0.00000 -0.00000 -0.02665 D66 2.92057 -0.00000 0.00000 -0.00000 -0.00000 2.92057 D67 -2.83768 -0.00000 0.00000 -0.00000 -0.00000 -2.83768 D68 0.48450 -0.00000 0.00000 -0.00000 -0.00000 0.48450 D69 0.49456 -0.00000 0.00000 -0.00000 -0.00000 0.49456 D70 -2.46644 -0.00000 0.00000 -0.00000 -0.00000 -2.46644 D71 -0.25982 0.00000 0.00000 -0.00000 -0.00000 -0.25982 D72 2.68904 0.00000 0.00000 -0.00000 -0.00000 2.68904 D73 2.77082 0.00000 0.00000 -0.00000 -0.00000 2.77081 D74 -0.25483 0.00000 0.00000 0.00000 0.00000 -0.25483 D75 -0.06911 0.00000 0.00000 0.00004 0.00004 -0.06906 D76 3.05656 0.00000 0.00000 0.00004 0.00004 3.05660 D77 1.26327 0.00000 0.00000 0.00004 0.00004 1.26331 D78 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-0.00000 -0.00000 3.13573 D97 -0.00478 0.00000 0.00000 -0.00000 -0.00000 -0.00478 D98 -3.14010 -0.00000 0.00000 -0.00000 -0.00000 -3.14010 D99 3.12450 0.00000 0.00000 -0.00000 -0.00000 3.12450 D100 -0.01082 0.00000 0.00000 -0.00000 -0.00000 -0.01082 D101 -0.00135 -0.00000 0.00000 -0.00000 -0.00000 -0.00135 D102 -3.13954 -0.00000 0.00000 -0.00000 -0.00000 -3.13954 D103 3.13399 0.00000 0.00000 -0.00000 -0.00000 3.13399 D104 -0.00420 -0.00000 0.00000 -0.00000 -0.00000 -0.00420 D105 0.00328 0.00000 0.00000 0.00000 0.00000 0.00328 D106 -3.14003 -0.00000 0.00000 0.00000 0.00000 -3.14003 D107 3.14146 0.00000 0.00000 0.00000 0.00000 3.14146 D108 -0.00185 0.00000 0.00000 0.00000 0.00000 -0.00185 D109 0.00090 0.00000 0.00000 0.00000 0.00000 0.00090 D110 3.14146 -0.00000 0.00000 -0.00000 -0.00000 3.14146 D111 -3.13897 0.00000 0.00000 0.00000 0.00000 -3.13897 D112 0.00159 -0.00000 0.00000 0.00000 0.00000 0.00159 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000175 0.000006 NO RMS Displacement 0.000042 0.000004 NO Predicted change in Energy=-2.290755D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.698731 5.255572 7.297063 2 9 0 -1.098351 8.020943 3.889375 3 9 0 3.916425 9.708256 4.006330 4 8 0 3.114778 5.639104 4.848426 5 1 0 3.293387 5.419491 3.912375 6 7 0 5.245539 7.458528 0.932319 7 7 0 4.379101 6.034018 2.446572 8 7 0 4.970301 7.082069 3.068823 9 7 0 2.057574 7.509869 8.469819 10 7 0 -0.507847 9.397733 15.390405 11 6 0 4.568060 6.309427 1.168410 12 6 0 5.475834 7.918166 2.150766 13 6 0 4.955352 7.170328 4.518956 14 6 0 3.553402 6.928312 5.047685 15 6 0 2.441508 8.032682 4.942360 16 6 0 1.081368 7.560720 4.600161 17 6 0 0.136016 8.437730 4.212925 18 6 0 0.376421 9.857444 4.376479 19 6 0 1.665007 10.258654 4.339163 20 6 0 2.680497 9.398547 4.454212 21 6 0 3.101130 7.551003 6.299589 22 6 0 2.320516 6.882235 7.360426 23 6 0 1.044295 5.475779 8.866516 24 6 0 1.333913 6.725467 9.339879 25 6 0 0.939472 7.282812 10.648334 26 6 0 0.403442 6.470784 11.655550 27 6 0 0.027354 7.009767 12.875249 28 6 0 0.189682 8.380504 13.106997 29 6 0 0.730760 9.201268 12.111594 30 6 0 1.101306 8.651362 10.894445 31 6 0 -0.196078 8.943312 14.369907 32 1 0 4.204311 5.657472 0.387717 33 1 0 5.989701 8.831429 2.410282 34 1 0 0.851252 6.506443 4.679811 35 1 0 -0.454172 10.488513 4.687291 36 1 0 3.741289 8.326344 6.707731 37 1 0 0.481728 4.685432 9.341315 38 1 0 0.286272 5.404461 11.497265 39 1 0 -0.385473 6.374020 13.650090 40 1 0 0.857079 10.262489 12.293441 41 1 0 1.520867 9.280589 10.118770 42 1 0 5.341411 8.145003 4.803964 43 1 0 5.601839 6.391916 4.932213 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.204160 0.000000 3 F 5.964352 5.292323 0.000000 4 O 2.854489 4.933903 4.231993 0.000000 5 H 3.745118 5.104453 4.334802 0.977917 0.000000 6 N 7.612019 7.021782 4.034521 4.815220 4.104790 7 N 5.596215 6.002668 4.018325 2.742877 1.924837 8 N 5.649538 6.195428 2.981012 2.948238 2.507546 9 N 2.566317 5.585833 5.311401 4.210930 5.164030 10 N 9.355676 11.598188 12.217520 11.763674 12.728746 11 C 6.848653 6.514687 4.475540 4.012964 3.153747 12 C 6.916667 6.800972 3.013186 4.248068 3.756290 13 C 4.689323 6.145505 2.789845 2.416797 2.489076 14 C 3.361185 4.916740 2.990702 1.376282 1.906063 15 C 3.716003 3.693172 2.420554 2.488239 2.935189 16 C 3.601128 2.338417 3.605843 2.808737 3.154511 17 C 4.698948 1.342407 3.993547 4.136327 4.378252 18 C 5.608523 2.405194 3.562428 5.051309 5.330994 19 C 5.812154 3.584105 2.341495 4.868412 5.123599 20 C 5.119561 4.061591 1.350569 3.804921 4.062278 21 C 2.868916 4.864732 3.252305 2.400296 3.206103 22 C 1.742603 5.003349 4.667256 2.913137 3.869774 23 C 1.714631 5.986713 7.055806 4.523120 5.441056 24 C 2.542986 6.107550 6.634241 4.952253 5.916325 25 C 3.989636 7.097964 7.672109 6.408796 7.374688 26 C 4.706477 8.060512 9.018473 7.374277 8.331491 27 C 6.081682 9.112388 10.053081 8.708661 9.671041 28 C 6.767404 9.314122 9.923391 9.180166 10.146016 29 C 6.299618 8.505510 8.723578 8.433633 9.385951 30 C 4.982917 7.369323 7.515853 7.048554 7.999969 31 C 8.198466 10.559660 11.175937 10.608400 11.573834 32 H 7.360605 6.779810 5.439309 4.591878 3.648237 33 H 7.421577 7.285951 2.759468 4.939704 4.600839 34 H 3.022070 2.592191 4.483355 2.429868 2.781087 35 H 6.231338 2.672179 4.491618 6.023300 6.351352 36 H 3.734835 5.608789 3.039395 3.327279 4.057637 37 H 2.446451 6.583763 8.092464 5.294194 6.157732 38 H 4.433837 8.163526 9.370954 7.229285 8.159260 39 H 6.779069 9.924320 11.073643 9.500586 10.453144 40 H 7.123299 8.914963 8.851157 9.049925 9.981607 41 H 4.918783 6.874037 6.579022 6.601325 7.521252 42 H 5.275743 6.505566 2.260656 3.352521 3.523882 43 H 4.702982 6.973792 3.833535 2.599849 2.704557 6 7 8 9 10 6 N 0.000000 7 N 2.252311 0.000000 8 N 2.186807 1.354668 0.000000 9 N 8.184111 6.621717 6.151241 0.000000 10 N 15.681143 14.238668 13.681879 7.618394 0.000000 11 C 1.354677 1.321081 2.090537 7.813718 15.413229 12 C 1.322467 2.200077 1.340690 7.195946 14.604164 13 C 3.609881 2.432703 1.452894 4.911387 12.369167 14 C 4.481149 2.871817 2.438677 3.779777 11.382603 15 C 4.926731 3.738701 3.287644 3.586601 10.941833 16 C 5.550120 4.224193 4.206889 3.991218 11.060271 17 C 6.150483 5.186676 5.149476 4.761771 11.237092 18 C 6.428479 5.862130 5.524165 5.009273 11.058926 19 C 5.680449 5.366168 4.757040 4.977173 11.295682 20 C 4.769365 4.270355 3.539573 4.481098 11.391482 21 C 5.780539 4.333612 3.761855 2.408443 9.953797 22 C 7.085791 5.394738 5.047688 1.301467 8.877384 23 C 9.194195 7.255910 7.183797 2.306865 7.768656 24 C 9.301896 7.567625 7.257867 1.376944 6.866000 25 C 10.628925 8.981060 8.587018 2.459194 5.390256 26 C 11.807168 10.040015 9.744833 3.736941 4.831834 27 C 13.040875 11.342270 10.981983 4.876443 3.509251 28 C 13.214935 11.691958 11.193980 5.074489 2.595238 29 C 12.181813 10.805300 10.209625 4.228923 3.510463 30 C 10.855481 9.431913 8.869733 2.845393 4.833229 31 C 14.573420 13.098174 12.564641 6.476476 1.159791 32 H 2.150476 2.100290 3.131220 8.565058 16.163992 33 H 2.150119 3.228136 2.129111 7.343442 14.526612 34 H 5.853197 4.201935 4.460179 4.101980 11.176920 35 H 7.467752 6.944341 6.606679 5.430351 10.758687 36 H 6.030858 4.880475 4.037368 2.570308 9.725836 37 H 10.054610 8.034033 8.076839 3.349663 7.731528 38 H 11.850384 9.953022 9.787397 4.090927 5.633239 39 H 13.950848 12.179309 11.880609 5.838993 3.490919 40 H 12.497835 11.280312 10.589016 4.861912 3.493139 41 H 10.078888 8.807517 8.150696 2.478415 5.649738 42 H 3.933202 3.307506 2.068397 4.962406 12.159601 43 H 4.154969 2.793132 2.085036 5.130915 12.479463 11 12 13 14 15 11 C 0.000000 12 C 2.092157 0.000000 13 C 3.480993 2.537417 0.000000 14 C 4.057256 3.614927 1.517758 0.000000 15 C 4.662031 4.124711 2.691159 1.570680 0.000000 16 C 5.049720 5.043673 3.894452 2.590593 1.479808 17 C 5.782885 5.747704 4.992591 3.828015 2.451823 18 C 6.360029 5.892249 5.311073 4.373046 2.813283 19 C 5.837618 4.978892 4.516243 3.893484 2.433465 20 C 4.888973 3.912965 3.184983 2.686305 1.470031 21 C 5.479270 4.794451 2.598789 1.469544 1.584041 22 C 6.612157 6.178166 3.885782 2.621240 2.680523 23 C 8.507216 8.408631 6.088442 4.794677 4.887632 24 C 8.798051 8.382206 6.045992 4.836342 4.719507 25 C 10.197210 9.653544 7.328657 6.190765 5.947819 26 C 11.284954 10.870372 8.493539 7.334538 7.187500 27 C 12.576111 12.063401 9.702503 8.585476 8.354951 28 C 12.883688 12.173584 9.895987 8.853021 8.476614 29 C 11.951606 11.107662 8.923006 7.939297 7.462584 30 C 10.587672 9.804386 7.595655 6.570104 6.132391 31 C 14.279842 13.510326 11.257084 10.248056 9.831823 32 H 1.080203 3.136216 4.463175 4.873809 5.430826 33 H 3.150208 1.079563 2.876742 4.063657 4.431601 34 H 5.116973 5.456719 4.160559 2.759514 2.219742 35 H 7.420923 6.943026 6.348357 5.372668 3.805408 36 H 5.952779 4.892972 2.757000 2.178427 2.211832 37 H 9.280725 9.332505 7.031583 5.735935 5.864778 38 H 11.217750 10.982136 8.579941 7.388731 7.383723 39 H 13.428849 12.998990 10.608304 9.477517 9.304168 40 H 12.375960 11.388704 9.316647 8.419493 7.843522 41 H 9.910708 8.999280 6.899768 5.948135 5.403709 42 H 4.145439 2.666267 1.086398 2.176399 2.905375 43 H 3.904064 3.175179 1.093001 2.120648 3.560885 16 17 18 19 20 16 C 0.000000 17 C 1.346399 0.000000 18 C 2.412866 1.449183 0.000000 19 C 2.772653 2.381075 1.350117 0.000000 20 C 2.440518 2.730527 2.350616 1.335754 0.000000 21 C 2.639620 3.732608 4.054881 3.638282 2.644951 22 C 3.100788 4.135017 4.640615 4.577982 3.861022 23 C 4.748698 5.590531 6.309158 6.614990 6.126474 24 C 4.819372 5.536466 5.946546 6.131900 5.729606 25 C 6.056217 6.587402 6.803082 7.013393 6.773083 26 C 7.171196 7.702795 8.028391 8.334808 8.100373 27 C 8.360117 8.779905 8.969961 9.279113 9.146545 28 C 8.592636 8.894418 8.856532 9.087295 9.061526 29 C 7.696489 7.957743 7.770980 7.899466 7.904169 30 C 6.388106 6.754267 6.668131 6.772951 6.672985 31 C 9.949440 10.174978 10.051467 10.286379 10.334550 32 H 5.578513 6.238035 6.942818 6.575170 5.731843 33 H 5.522863 6.137602 6.035523 4.945759 3.930662 34 H 1.082034 2.111733 3.398041 3.854521 3.429475 35 H 3.307181 2.186105 1.088457 2.159849 3.326936 36 H 3.478967 4.385711 4.370508 3.695251 2.711687 37 H 5.577220 6.363933 7.170104 7.581720 7.136653 38 H 7.269916 7.892079 8.398975 8.757998 8.443319 39 H 9.244517 9.674241 9.935521 10.295058 10.154413 40 H 8.156986 8.315312 7.941875 7.995205 8.094736 41 H 5.797082 6.124315 5.883573 5.863552 5.783241 42 H 4.304752 5.247014 5.269375 4.266088 2.962121 43 H 4.680921 5.880302 6.294737 5.549956 4.219307 21 22 23 24 25 21 C 0.000000 22 C 1.477154 0.000000 23 C 3.889246 2.423874 0.000000 24 C 3.612192 2.217250 1.367359 0.000000 25 C 4.863772 3.588605 2.539928 1.475897 0.000000 26 C 6.093497 4.721500 3.029759 2.508580 1.400429 27 C 7.278759 5.973954 4.411035 3.779783 2.421912 28 C 7.450194 6.309385 5.210516 4.270783 2.795019 29 C 6.490102 5.520764 4.950566 3.765075 2.421810 30 C 5.130573 4.135889 3.768299 2.485931 1.399889 31 C 8.828371 7.727491 6.621905 5.706215 4.230465 32 H 6.304974 7.325803 9.050344 9.461553 10.889498 33 H 5.010992 6.462677 8.797749 8.609922 9.786140 34 H 2.962557 3.079879 4.316020 4.690114 6.019452 35 H 4.885555 5.277289 6.696180 6.245345 6.910340 36 H 1.085143 2.128393 4.478822 3.909792 4.946463 37 H 4.932024 3.482960 1.080076 2.210874 2.943503 38 H 6.288633 4.841013 2.738710 2.738051 2.162303 39 H 8.220192 6.865897 5.072835 4.653786 3.404691 40 H 6.950840 6.156493 5.889946 4.632648 3.404650 41 H 4.480496 3.741658 4.033837 2.677736 2.146991 42 H 2.758367 4.154020 6.488011 6.216884 7.367300 43 H 3.076807 4.111412 6.090094 6.144426 7.430034 26 27 28 29 30 26 C 0.000000 27 C 1.385499 0.000000 28 C 2.408199 1.399635 0.000000 29 C 2.787589 2.425000 1.399016 0.000000 30 C 2.412719 2.787793 2.408279 1.386057 0.000000 31 C 3.720289 2.454083 1.435446 2.454699 3.721193 32 H 11.919401 13.236846 13.612943 12.730802 11.357083 33 H 11.056849 12.181279 12.176340 11.041227 9.793357 34 H 6.990189 8.252111 8.658363 7.906200 6.579125 35 H 8.089146 8.909332 8.703430 7.627669 6.657581 36 H 6.250219 7.318809 7.318979 6.247441 4.960214 37 H 2.923917 4.254135 5.283862 5.303700 4.304031 38 H 1.084356 2.131403 3.384877 3.871784 3.401476 39 H 2.147077 1.083965 2.156788 3.406799 3.871741 40 H 3.871656 3.406927 2.156191 1.084074 2.147689 41 H 3.391951 3.871096 3.392890 2.145206 1.083341 42 H 8.609923 9.730036 9.774258 8.704898 7.438336 43 H 8.498989 9.723602 10.003650 9.119396 7.804364 31 32 33 34 35 31 C 0.000000 32 H 15.022044 0.000000 33 H 13.465104 4.165620 0.000000 34 H 10.046552 5.512333 6.079472 0.000000 35 H 9.808533 7.970367 7.032367 4.190594 0.000000 36 H 8.636693 6.876033 4.876324 3.972004 5.134106 37 H 6.623873 9.745225 9.775801 5.018192 7.497439 38 H 4.583470 11.782916 11.262614 6.929015 8.530627 39 H 2.674934 14.052405 13.153516 9.056099 9.862329 40 H 2.676020 13.196833 11.228026 8.489716 7.721657 41 H 4.597153 10.724795 8.921492 6.142194 5.904306 42 H 11.081893 5.194616 2.573164 4.781403 6.252554 43 H 11.366421 4.810918 3.530128 4.758665 7.315556 36 37 38 39 40 36 H 0.000000 37 H 5.551283 0.000000 38 H 6.588944 2.281080 0.000000 39 H 8.308916 4.708386 2.454779 0.000000 40 H 6.577803 6.321352 4.955820 4.301701 0.000000 41 H 4.180437 4.774904 4.295211 4.955047 2.476678 42 H 2.493512 7.494845 8.824131 10.685856 8.982496 43 H 3.218092 6.969061 8.504718 10.575897 9.575059 41 42 43 41 H 0.000000 42 H 6.643288 0.000000 43 H 7.204106 1.776960 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3249943 0.0642616 0.0618947 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.0102090658 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2862.9760879491 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ 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-94797.chk" B after Tr= 0.000028 -0.000011 0.000008 Rot= 1.000000 0.000000 0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36561243. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2936. Iteration 1 A*A^-1 deviation from orthogonality is 2.94D-15 for 1226 241. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 2936. Iteration 1 A^-1*A deviation from orthogonality is 1.87D-15 for 2062 1762. Error on total polarization charges = 0.00838 SCF Done: E(RwB97XD) = -1754.31092692 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 0.000001447 -0.000000273 0.000000122 2 9 -0.000000007 -0.000002388 -0.000000136 3 9 -0.000001363 0.000001012 -0.000000010 4 8 0.000001324 0.000000524 0.000000106 5 1 0.000001650 0.000000706 0.000000218 6 7 0.000000265 0.000001879 0.000000161 7 7 0.000001267 0.000001333 0.000000158 8 7 0.000000657 0.000001699 0.000000163 9 7 0.000000073 0.000000081 0.000000200 10 7 -0.000001509 -0.000001382 -0.000000069 11 6 0.000001233 0.000001253 0.000000162 12 6 -0.000000175 0.000002174 0.000000100 13 6 0.000000431 0.000001778 0.000000034 14 6 0.000000857 0.000000991 0.000000077 15 6 -0.000000271 -0.000000069 0.000000005 16 6 0.000000151 -0.000000940 -0.000000054 17 6 -0.000000845 -0.000001514 -0.000000267 18 6 -0.000001467 -0.000001312 -0.000000214 19 6 -0.000001586 -0.000000696 -0.000000109 20 6 -0.000001179 0.000000440 -0.000000121 21 6 -0.000000014 0.000000707 0.000000071 22 6 0.000000551 0.000000042 -0.000000069 23 6 0.000001340 -0.000000689 0.000000091 24 6 0.000000461 -0.000000539 0.000000010 25 6 0.000000036 -0.000000703 -0.000000090 26 6 0.000000508 -0.000001008 0.000000040 27 6 0.000000128 -0.000001190 -0.000000059 28 6 -0.000000740 -0.000000964 0.000000018 29 6 -0.000001306 -0.000000741 -0.000000122 30 6 -0.000000898 -0.000000414 -0.000000056 31 6 -0.000001407 -0.000001338 -0.000000531 32 1 0.000001646 0.000001045 0.000000209 33 1 -0.000000666 0.000002434 0.000000112 34 1 0.000000849 -0.000001143 0.000000001 35 1 -0.000001960 -0.000001963 -0.000000263 36 1 -0.000000528 0.000001116 0.000000017 37 1 0.000001969 -0.000000991 0.000000068 38 1 0.000001309 -0.000001023 0.000000037 39 1 0.000000564 -0.000001403 -0.000000077 40 1 -0.000002049 -0.000000639 -0.000000200 41 1 -0.000001301 -0.000000283 -0.000000097 42 1 -0.000000301 0.000002074 0.000000120 43 1 0.000000854 0.000002320 0.000000243 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002434 RMS 0.000000966 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000288 RMS 0.000000084 Search for a local minimum. Step number 127 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 127 DE= -3.64D-12 DEPred=-2.29D-11 R= 1.59D-01 Trust test= 1.59D-01 RLast= 1.16D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 0 0 -1 -1 0 -1 -1 ITU= 0 -1 0 0 0 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 -1 -1 0 0 ITU= 0 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 -1 ITU= 0 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 ITU= -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 -1 -1 0 -1 -1 0 Eigenvalues --- 0.00221 0.00268 0.00364 0.00982 0.01164 Eigenvalues --- 0.01276 0.01558 0.01590 0.01688 0.01818 Eigenvalues --- 0.01867 0.01975 0.01990 0.02057 0.02102 Eigenvalues --- 0.02117 0.02144 0.02158 0.02165 0.02198 Eigenvalues --- 0.02212 0.02226 0.02257 0.02274 0.02391 Eigenvalues --- 0.02466 0.02530 0.02553 0.02601 0.02808 Eigenvalues --- 0.03241 0.03550 0.05079 0.05411 0.05500 Eigenvalues --- 0.05827 0.06322 0.06630 0.07126 0.07309 Eigenvalues --- 0.07927 0.08263 0.09242 0.10426 0.12347 Eigenvalues --- 0.13162 0.15153 0.15855 0.15914 0.15969 Eigenvalues --- 0.15994 0.16002 0.16010 0.16038 0.16131 Eigenvalues --- 0.16734 0.17801 0.19288 0.20636 0.20838 Eigenvalues --- 0.22017 0.22683 0.22863 0.22987 0.23846 Eigenvalues --- 0.24036 0.24290 0.24661 0.24779 0.25018 Eigenvalues --- 0.25125 0.25535 0.25858 0.26033 0.28261 Eigenvalues --- 0.29539 0.30095 0.30459 0.30981 0.32474 Eigenvalues --- 0.33237 0.34041 0.34414 0.34843 0.35014 Eigenvalues --- 0.35158 0.35204 0.35291 0.35391 0.35418 Eigenvalues --- 0.35447 0.35474 0.35625 0.35705 0.35792 Eigenvalues --- 0.36005 0.36223 0.36906 0.40672 0.42211 Eigenvalues --- 0.42425 0.42616 0.44231 0.45842 0.46643 Eigenvalues --- 0.46832 0.47933 0.48364 0.49100 0.50498 Eigenvalues --- 0.51287 0.51421 0.52036 0.52742 0.53523 Eigenvalues --- 0.55032 0.56215 0.56862 0.58200 0.61259 Eigenvalues --- 0.64732 0.68179 1.28582 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 127 126 125 124 123 122 121 120 119 118 RFO step: Lambda=-1.49913692D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.33077 0.66923 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002870 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29304 0.00000 0.00000 -0.00000 -0.00000 3.29304 R2 3.24018 0.00000 -0.00000 0.00000 -0.00000 3.24018 R3 2.53678 -0.00000 -0.00000 0.00000 -0.00000 2.53678 R4 2.55221 -0.00000 0.00000 -0.00000 0.00000 2.55221 R5 1.84800 -0.00000 -0.00000 0.00000 -0.00000 1.84800 R6 2.60080 -0.00000 0.00000 0.00000 0.00000 2.60080 R7 2.55997 0.00000 0.00000 -0.00000 -0.00000 2.55997 R8 2.49910 0.00000 -0.00000 -0.00000 -0.00000 2.49910 R9 2.55995 -0.00000 0.00000 -0.00000 0.00000 2.55995 R10 2.49648 -0.00000 -0.00000 0.00000 -0.00000 2.49648 R11 2.53354 0.00000 0.00000 -0.00000 0.00000 2.53354 R12 2.74557 -0.00000 -0.00000 0.00000 -0.00000 2.74557 R13 2.45942 0.00000 0.00000 0.00000 0.00000 2.45942 R14 2.60205 -0.00000 -0.00000 0.00000 -0.00000 2.60205 R15 2.19169 0.00000 0.00000 0.00000 0.00000 2.19169 R16 2.04129 -0.00000 0.00000 -0.00000 -0.00000 2.04129 R17 2.04008 0.00000 -0.00000 0.00000 -0.00000 2.04008 R18 2.86815 0.00000 0.00000 -0.00000 0.00000 2.86815 R19 2.05300 -0.00000 -0.00000 0.00000 -0.00000 2.05300 R20 2.06547 -0.00000 -0.00000 -0.00000 -0.00000 2.06547 R21 2.96815 -0.00000 0.00000 -0.00000 -0.00000 2.96815 R22 2.77703 0.00000 0.00000 0.00000 0.00000 2.77703 R23 2.79643 0.00000 0.00000 -0.00000 -0.00000 2.79643 R24 2.77796 -0.00000 -0.00000 -0.00000 -0.00000 2.77796 R25 2.99340 0.00000 0.00000 0.00000 0.00000 2.99340 R26 2.54432 0.00000 0.00000 -0.00000 0.00000 2.54433 R27 2.04475 0.00000 0.00000 -0.00000 0.00000 2.04475 R28 2.73856 0.00000 0.00000 -0.00000 -0.00000 2.73856 R29 2.55135 0.00000 0.00000 0.00000 0.00000 2.55135 R30 2.05689 0.00000 0.00000 -0.00000 0.00000 2.05689 R31 2.52421 -0.00000 -0.00000 0.00000 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-0.00000 -0.00000 0.00000 -0.00000 0.02182 D91 0.00885 -0.00000 -0.00000 0.00000 -0.00000 0.00885 D92 -3.12023 -0.00000 -0.00000 -0.00000 -0.00000 -3.12023 D93 3.13425 0.00000 0.00000 -0.00000 0.00000 3.13425 D94 -0.00632 0.00000 0.00000 -0.00000 0.00000 -0.00632 D95 -0.00689 0.00000 0.00000 -0.00000 0.00000 -0.00689 D96 3.13573 -0.00000 0.00000 0.00000 0.00000 3.13573 D97 -0.00478 -0.00000 0.00000 -0.00000 0.00000 -0.00478 D98 -3.14010 -0.00000 0.00000 -0.00000 -0.00000 -3.14010 D99 3.12450 -0.00000 0.00000 0.00000 0.00000 3.12451 D100 -0.01082 -0.00000 0.00000 0.00000 0.00000 -0.01082 D101 -0.00135 0.00000 0.00000 -0.00000 0.00000 -0.00135 D102 -3.13954 0.00000 0.00000 -0.00000 0.00000 -3.13954 D103 3.13399 -0.00000 0.00000 0.00000 0.00000 3.13399 D104 -0.00420 0.00000 0.00000 -0.00000 0.00000 -0.00420 D105 0.00328 0.00000 -0.00000 0.00000 -0.00000 0.00328 D106 -3.14003 0.00000 -0.00000 0.00000 -0.00000 -3.14003 D107 3.14146 -0.00000 -0.00000 0.00000 -0.00000 3.14146 D108 -0.00185 0.00000 -0.00000 0.00000 0.00000 -0.00185 D109 0.00090 -0.00000 -0.00000 -0.00000 -0.00000 0.00090 D110 3.14146 0.00000 0.00000 -0.00000 -0.00000 3.14146 D111 -3.13897 -0.00000 -0.00000 0.00000 -0.00000 -3.13897 D112 0.00159 0.00000 -0.00000 -0.00000 -0.00000 0.00159 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 0.000029 0.000004 NO Predicted change in Energy=-4.398509D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.698690 5.255590 7.297050 2 9 0 -1.098349 8.020916 3.889320 3 9 0 3.916414 9.708263 4.006333 4 8 0 3.114782 5.639107 4.848433 5 1 0 3.293401 5.419491 3.912385 6 7 0 5.245550 7.458529 0.932332 7 7 0 4.379126 6.034014 2.446588 8 7 0 4.970310 7.082075 3.068837 9 7 0 2.057565 7.509874 8.469821 10 7 0 -0.507792 9.397719 15.390435 11 6 0 4.568086 6.309420 1.168425 12 6 0 5.475834 7.918176 2.150779 13 6 0 4.955350 7.170340 4.518970 14 6 0 3.553397 6.928319 5.047689 15 6 0 2.441497 8.032681 4.942349 16 6 0 1.081363 7.560708 4.600135 17 6 0 0.136010 8.437712 4.212885 18 6 0 0.376404 9.857427 4.376439 19 6 0 1.664988 10.258647 4.339138 20 6 0 2.680482 9.398546 4.454200 21 6 0 3.101110 7.551013 6.299586 22 6 0 2.320495 6.882245 7.360421 23 6 0 1.044263 5.475793 8.866506 24 6 0 1.333898 6.725474 9.339878 25 6 0 0.939470 7.282814 10.648339 26 6 0 0.403422 6.470788 11.655547 27 6 0 0.027348 7.009766 12.875251 28 6 0 0.189708 8.380498 13.107014 29 6 0 0.730804 9.201259 12.111619 30 6 0 1.101336 8.651358 10.894464 31 6 0 -0.196038 8.943301 14.369931 32 1 0 4.204350 5.657457 0.387734 33 1 0 5.989688 8.831447 2.410293 34 1 0 0.851254 6.506430 4.679783 35 1 0 -0.454197 10.488492 4.687239 36 1 0 3.741259 8.326361 6.707729 37 1 0 0.481689 4.685449 9.341303 38 1 0 0.286227 5.404470 11.497251 39 1 0 -0.385493 6.374021 13.650086 40 1 0 0.857148 10.262476 12.293477 41 1 0 1.520910 9.280583 10.118796 42 1 0 5.341402 8.145018 4.803976 43 1 0 5.601837 6.391933 4.932234 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.204140 0.000000 3 F 5.964346 5.292323 0.000000 4 O 2.854492 4.933902 4.231994 0.000000 5 H 3.745120 5.104451 4.334806 0.977917 0.000000 6 N 7.612016 7.021760 4.034524 4.815217 4.104788 7 N 5.596219 6.002665 4.018335 2.742878 1.924837 8 N 5.649543 6.195421 2.981017 2.948237 2.507545 9 N 2.566316 5.585870 5.311399 4.210929 5.164031 10 N 9.355677 11.598275 12.217521 11.763673 12.728747 11 C 6.848652 6.514674 4.475549 4.012963 3.153746 12 C 6.916667 6.800953 3.013185 4.248065 3.756288 13 C 4.689332 6.145503 2.789845 2.416797 2.489075 14 C 3.361188 4.916740 2.990701 1.376282 1.906063 15 C 3.715994 3.693172 2.420554 2.488238 2.935188 16 C 3.601113 2.338417 3.605843 2.808736 3.154509 17 C 4.698930 1.342407 3.993547 4.136326 4.378251 18 C 5.608504 2.405194 3.562429 5.051308 5.330994 19 C 5.812139 3.584105 2.341495 4.868411 5.123600 20 C 5.119551 4.061591 1.350569 3.804920 4.062280 21 C 2.868917 4.864735 3.252300 2.400295 3.206103 22 C 1.742603 5.003360 4.667252 2.913137 3.869774 23 C 1.714631 5.986720 7.055802 4.523122 5.441058 24 C 2.542986 6.107583 6.634238 4.952254 5.916327 25 C 3.989636 7.098016 7.672108 6.408796 7.374689 26 C 4.706477 8.060551 9.018471 7.374277 8.331492 27 C 6.081682 9.112441 10.053081 8.708660 9.671042 28 C 6.767404 9.314197 9.923391 9.180165 10.146017 29 C 6.299619 8.505599 8.723579 8.433632 9.385953 30 C 4.982917 7.369403 7.515854 7.048553 7.999971 31 C 8.198466 10.559742 11.175937 10.608399 11.573836 32 H 7.360603 6.779798 5.439320 4.591877 3.648236 33 H 7.421577 7.285929 2.759460 4.939701 4.600836 34 H 3.022058 2.592191 4.483356 2.429866 2.781082 35 H 6.231316 2.672179 4.491618 6.023299 6.351351 36 H 3.734839 5.608791 3.039387 3.327279 4.057637 37 H 2.446451 6.583766 8.092460 5.294197 6.157734 38 H 4.433837 8.163544 9.370952 7.229285 8.159259 39 H 6.779069 9.924363 11.073642 9.500585 10.453144 40 H 7.123299 8.915067 8.851159 9.049924 9.981610 41 H 4.918783 6.874129 6.579023 6.601325 7.521256 42 H 5.275752 6.505566 2.260655 3.352521 3.523881 43 H 4.702998 6.973791 3.833535 2.599848 2.704554 6 7 8 9 10 6 N 0.000000 7 N 2.252311 0.000000 8 N 2.186807 1.354668 0.000000 9 N 8.184108 6.621718 6.151238 0.000000 10 N 15.681140 14.238668 13.681871 7.618393 0.000000 11 C 1.354677 1.321081 2.090537 7.813718 15.413231 12 C 1.322467 2.200077 1.340690 7.195941 14.604154 13 C 3.609881 2.432702 1.452894 4.911381 12.369151 14 C 4.481146 2.871818 2.438676 3.779776 11.382600 15 C 4.926723 3.738703 3.287643 3.586613 10.941853 16 C 5.550105 4.224192 4.206884 3.991243 11.060316 17 C 6.150466 5.186675 5.149471 4.761802 11.237158 18 C 6.428465 5.862132 5.524163 5.009300 11.058990 19 C 5.680441 5.366173 4.757040 4.977189 11.295722 20 C 4.769360 4.270361 3.539574 4.481107 11.391502 21 C 5.780536 4.333614 3.761856 2.408443 9.953795 22 C 7.085787 5.394740 5.047688 1.301468 8.877384 23 C 9.194193 7.255913 7.183799 2.306865 7.768656 24 C 9.301893 7.567627 7.257866 1.376944 6.866000 25 C 10.628922 8.981061 8.587015 2.459194 5.390256 26 C 11.807166 10.040016 9.744831 3.736942 4.831834 27 C 13.040872 11.342270 10.981980 4.876444 3.509251 28 C 13.214932 11.691959 11.193974 5.074489 2.595237 29 C 12.181810 10.805301 10.209617 4.228922 3.510463 30 C 10.855479 9.431915 8.869727 2.845392 4.833229 31 C 14.573417 13.098175 12.564634 6.476475 1.159791 32 H 2.150476 2.100290 3.131220 8.565061 16.164000 33 H 2.150119 3.228136 2.129111 7.343434 14.526596 34 H 5.853180 4.201930 4.460172 4.102008 11.176969 35 H 7.467738 6.944343 6.606677 5.430381 10.758767 36 H 6.030856 4.880477 4.037369 2.570301 9.725823 37 H 10.054608 8.034036 8.076842 3.349663 7.731530 38 H 11.850382 9.953023 9.787398 4.090929 5.633239 39 H 13.950845 12.179310 11.880607 5.838993 3.490920 40 H 12.497832 11.280313 10.589006 4.861910 3.493138 41 H 10.078885 8.807519 8.150688 2.478412 5.649738 42 H 3.933202 3.307506 2.068397 4.962400 12.159582 43 H 4.154971 2.793129 2.085036 5.130904 12.479435 11 12 13 14 15 11 C 0.000000 12 C 2.092157 0.000000 13 C 3.480992 2.537418 0.000000 14 C 4.057255 3.614923 1.517758 0.000000 15 C 4.662029 4.124703 2.691159 1.570680 0.000000 16 C 5.049712 5.043659 3.894451 2.590593 1.479808 17 C 5.782877 5.747688 4.992590 3.828015 2.451823 18 C 6.360024 5.892235 5.311073 4.373046 2.813283 19 C 5.837619 4.978882 4.516244 3.893484 2.433465 20 C 4.888975 3.912958 3.184984 2.686305 1.470031 21 C 5.479269 4.794447 2.598791 1.469544 1.584042 22 C 6.612156 6.178162 3.885783 2.621240 2.680526 23 C 8.507216 8.408629 6.088445 4.794679 4.887633 24 C 8.798052 8.382202 6.045988 4.836342 4.719516 25 C 10.197212 9.653539 7.328650 6.190764 5.947833 26 C 11.284954 10.870368 8.493536 7.334539 7.187509 27 C 12.576111 12.063395 9.702496 8.585475 8.354963 28 C 12.883690 12.173576 9.895975 8.853019 8.476632 29 C 11.951610 11.107653 8.922990 7.939295 7.462606 30 C 10.587675 9.804377 7.595641 6.570102 6.132411 31 C 14.279844 13.510317 11.257069 10.248053 9.831842 32 H 1.080203 3.136216 4.463175 4.873809 5.430825 33 H 3.150208 1.079563 2.876743 4.063652 4.431591 34 H 5.116961 5.456705 4.160558 2.759515 2.219742 35 H 7.420918 6.943012 6.348357 5.372668 3.805408 36 H 5.952779 4.892970 2.757003 2.178427 2.211831 37 H 9.280725 9.332505 7.031588 5.735937 5.864777 38 H 11.217749 10.982135 8.579943 7.388732 7.383727 39 H 13.428849 12.998986 10.608299 9.477517 9.304178 40 H 12.375965 11.388693 9.316626 8.419490 7.843548 41 H 9.910713 8.999270 6.899750 5.948132 5.403734 42 H 4.145440 2.666268 1.086398 2.176399 2.905377 43 H 3.904063 3.175183 1.093001 2.120648 3.560886 16 17 18 19 20 16 C 0.000000 17 C 1.346399 0.000000 18 C 2.412866 1.449183 0.000000 19 C 2.772653 2.381075 1.350117 0.000000 20 C 2.440517 2.730526 2.350615 1.335755 0.000000 21 C 2.639622 3.732610 4.054881 3.638280 2.644949 22 C 3.100797 4.135025 4.640619 4.577984 3.861021 23 C 4.748702 5.590535 6.309157 6.614987 6.126471 24 C 4.819394 5.536492 5.946567 6.131911 5.729612 25 C 6.056248 6.587443 6.803118 7.013414 6.773094 26 C 7.171218 7.702825 8.028416 8.334822 8.100380 27 C 8.360146 8.779945 8.969996 9.279134 9.146556 28 C 8.592677 8.894475 8.856586 9.087329 9.061543 29 C 7.696538 7.957813 7.771047 7.899509 7.904191 30 C 6.388153 6.754331 6.668192 6.772989 6.673004 31 C 9.949484 10.175041 10.051527 10.286416 10.334569 32 H 5.578506 6.238028 6.942815 6.575173 5.731847 33 H 5.522847 6.137582 6.035505 4.945743 3.930649 34 H 1.082034 2.111733 3.398041 3.854521 3.429475 35 H 3.307181 2.186105 1.088457 2.159849 3.326936 36 H 3.478968 4.385712 4.370507 3.695248 2.711682 37 H 5.577222 6.363933 7.170099 7.581714 7.136648 38 H 7.269926 7.892091 8.398984 8.758002 8.443321 39 H 9.244540 9.674273 9.935550 10.295074 10.154422 40 H 8.157042 8.315394 7.941957 7.995257 8.094763 41 H 5.797136 6.124391 5.883648 5.863601 5.783266 42 H 4.304753 5.247015 5.269377 4.266089 2.962123 43 H 4.680920 5.880301 6.294737 5.549957 4.219308 21 22 23 24 25 21 C 0.000000 22 C 1.477153 0.000000 23 C 3.889246 2.423874 0.000000 24 C 3.612191 2.217250 1.367359 0.000000 25 C 4.863771 3.588606 2.539928 1.475897 0.000000 26 C 6.093498 4.721501 3.029759 2.508580 1.400429 27 C 7.278759 5.973955 4.411035 3.779783 2.421912 28 C 7.450193 6.309385 5.210516 4.270783 2.795019 29 C 6.490099 5.520764 4.950567 3.765075 2.421810 30 C 5.130571 4.135888 3.768300 2.485931 1.399889 31 C 8.828369 7.727491 6.621906 5.706215 4.230465 32 H 6.304974 7.325803 9.050344 9.461556 10.889502 33 H 5.010988 6.462673 8.797746 8.609916 9.786131 34 H 2.962561 3.079891 4.316030 4.690140 6.019487 35 H 4.885555 5.277294 6.696179 6.245369 6.910383 36 H 1.085143 2.128391 4.478822 3.909787 4.946456 37 H 4.932024 3.482960 1.080076 2.210874 2.943504 38 H 6.288635 4.841015 2.738708 2.738051 2.162303 39 H 8.220192 6.865898 5.072835 4.653786 3.404691 40 H 6.950836 6.156492 5.889947 4.632648 3.404650 41 H 4.480491 3.741656 4.033838 2.677736 2.146991 42 H 2.758369 4.154021 6.488013 6.216880 7.367291 43 H 3.076809 4.111412 6.090098 6.144418 7.430020 26 27 28 29 30 26 C 0.000000 27 C 1.385499 0.000000 28 C 2.408199 1.399635 0.000000 29 C 2.787589 2.425000 1.399016 0.000000 30 C 2.412719 2.787793 2.408279 1.386057 0.000000 31 C 3.720289 2.454083 1.435446 2.454699 3.721193 32 H 11.919403 13.236849 13.612949 12.730811 11.357091 33 H 11.056844 12.181271 12.176328 11.041212 9.793344 34 H 6.990215 8.252144 8.658406 7.906251 6.579173 35 H 8.089176 8.909375 8.703497 7.627753 6.657656 36 H 6.250217 7.318804 7.318968 6.247426 4.960199 37 H 2.923916 4.254136 5.283864 5.303702 4.304034 38 H 1.084356 2.131403 3.384877 3.871784 3.401476 39 H 2.147077 1.083965 2.156788 3.406799 3.871741 40 H 3.871656 3.406927 2.156191 1.084074 2.147689 41 H 3.391951 3.871096 3.392890 2.145206 1.083341 42 H 8.609919 9.730028 9.774244 8.704879 7.438319 43 H 8.498981 9.723588 10.003627 9.119367 7.804338 31 32 33 34 35 31 C 0.000000 32 H 15.022051 0.000000 33 H 13.465090 4.165620 0.000000 34 H 10.046598 5.512322 6.079456 0.000000 35 H 9.808607 7.970364 7.032349 4.190594 0.000000 36 H 8.636681 6.876033 4.876320 3.972007 5.134106 37 H 6.623875 9.745225 9.775799 5.018199 7.497433 38 H 4.583469 11.782914 11.262613 6.929029 8.530637 39 H 2.674934 14.052406 13.153510 9.056126 9.862364 40 H 2.676020 13.196844 11.228007 8.489774 7.721760 41 H 4.597153 10.724806 8.921475 6.142249 5.904397 42 H 11.081876 5.194617 2.573165 4.781404 6.252556 43 H 11.366395 4.810915 3.530134 4.758664 7.315557 36 37 38 39 40 36 H 0.000000 37 H 5.551284 0.000000 38 H 6.588947 2.281076 0.000000 39 H 8.308914 4.708385 2.454778 0.000000 40 H 6.577783 6.321355 4.955820 4.301701 0.000000 41 H 4.180415 4.774907 4.295211 4.955047 2.476678 42 H 2.493515 7.494849 8.824133 10.685852 8.982471 43 H 3.218096 6.969067 8.504719 10.575887 9.575024 41 42 43 41 H 0.000000 42 H 6.643265 0.000000 43 H 7.204074 1.776959 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3249933 0.0642614 0.0618947 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.0095364189 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2862.9754153161 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ 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-94797.chk" B after Tr= -0.000013 0.000003 -0.000003 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36561243. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 183. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2314 1584. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1807. Iteration 1 A^-1*A deviation from orthogonality is 1.91D-15 for 2255 2164. Error on total polarization charges = 0.00838 SCF Done: E(RwB97XD) = -1754.31092692 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 0.000001624 -0.000000339 0.000000133 2 9 -0.000000041 -0.000002405 -0.000000127 3 9 -0.000001506 0.000000996 0.000000021 4 8 0.000001421 0.000000505 0.000000128 5 1 0.000001628 0.000000667 0.000000208 6 7 0.000000319 0.000001866 0.000000199 7 7 0.000001305 0.000001311 0.000000171 8 7 0.000000553 0.000001782 0.000000083 9 7 -0.000000058 0.000000004 -0.000000003 10 7 -0.000001664 -0.000001351 -0.000000112 11 6 0.000001145 0.000001344 0.000000174 12 6 -0.000000043 0.000002023 0.000000101 13 6 0.000000409 0.000001817 0.000000084 14 6 0.000000580 0.000000748 0.000000110 15 6 -0.000000060 0.000000354 0.000000015 16 6 0.000000026 -0.000000894 -0.000000095 17 6 -0.000000743 -0.000001619 -0.000000184 18 6 -0.000001334 -0.000001319 -0.000000226 19 6 -0.000001472 -0.000000798 -0.000000110 20 6 -0.000001314 0.000000503 -0.000000222 21 6 0.000000062 0.000000656 0.000000081 22 6 0.000000480 0.000000154 0.000000059 23 6 0.000001386 -0.000000650 0.000000083 24 6 0.000000511 -0.000000473 -0.000000009 25 6 0.000000075 -0.000000625 -0.000000083 26 6 0.000000558 -0.000000983 0.000000040 27 6 0.000000162 -0.000001017 0.000000012 28 6 -0.000000859 -0.000001013 0.000000012 29 6 -0.000001409 -0.000000791 -0.000000074 30 6 -0.000000917 -0.000000494 -0.000000082 31 6 -0.000001149 -0.000001408 -0.000000533 32 1 0.000001611 0.000001066 0.000000186 33 1 -0.000000661 0.000002411 0.000000104 34 1 0.000000836 -0.000001159 0.000000012 35 1 -0.000002009 -0.000001917 -0.000000236 36 1 -0.000000518 0.000001077 0.000000025 37 1 0.000001937 -0.000001037 0.000000087 38 1 0.000001360 -0.000001087 0.000000041 39 1 0.000000600 -0.000001411 -0.000000078 40 1 -0.000002113 -0.000000628 -0.000000229 41 1 -0.000001333 -0.000000279 -0.000000122 42 1 -0.000000292 0.000002121 0.000000119 43 1 0.000000906 0.000002290 0.000000237 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002411 RMS 0.000000968 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 0.000000053 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= 2.14D-11 DEPred=-4.40D-11 R=-4.86D-01 Trust test=-4.86D-01 RLast= 7.64D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 0 0 -1 -1 0 -1 ITU= -1 0 -1 0 0 0 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 -1 -1 0 ITU= 0 0 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 ITU= -1 0 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 ITU= 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 -1 -1 0 -1 -1 Eigenvalues --- 0.00221 0.00268 0.00364 0.00982 0.01164 Eigenvalues --- 0.01276 0.01558 0.01590 0.01688 0.01818 Eigenvalues --- 0.01867 0.01975 0.01990 0.02057 0.02102 Eigenvalues --- 0.02117 0.02144 0.02158 0.02165 0.02198 Eigenvalues --- 0.02212 0.02226 0.02257 0.02274 0.02391 Eigenvalues --- 0.02466 0.02530 0.02553 0.02601 0.02808 Eigenvalues --- 0.03241 0.03550 0.05079 0.05411 0.05500 Eigenvalues --- 0.05827 0.06322 0.06630 0.07126 0.07309 Eigenvalues --- 0.07927 0.08263 0.09242 0.10426 0.12347 Eigenvalues --- 0.13162 0.15153 0.15855 0.15914 0.15969 Eigenvalues --- 0.15994 0.16002 0.16010 0.16038 0.16131 Eigenvalues --- 0.16734 0.17801 0.19288 0.20636 0.20838 Eigenvalues --- 0.22017 0.22683 0.22863 0.22987 0.23846 Eigenvalues --- 0.24036 0.24290 0.24661 0.24779 0.25018 Eigenvalues --- 0.25125 0.25535 0.25858 0.26033 0.28261 Eigenvalues --- 0.29539 0.30095 0.30459 0.30981 0.32474 Eigenvalues --- 0.33237 0.34041 0.34414 0.34843 0.35014 Eigenvalues --- 0.35158 0.35204 0.35291 0.35391 0.35418 Eigenvalues --- 0.35447 0.35474 0.35625 0.35705 0.35792 Eigenvalues --- 0.36005 0.36223 0.36906 0.40672 0.42211 Eigenvalues --- 0.42425 0.42616 0.44231 0.45842 0.46643 Eigenvalues --- 0.46832 0.47933 0.48364 0.49100 0.50498 Eigenvalues --- 0.51287 0.51421 0.52036 0.52742 0.53523 Eigenvalues --- 0.55032 0.56215 0.56862 0.58200 0.61259 Eigenvalues --- 0.64732 0.68179 1.28582 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 128 127 126 125 124 123 122 121 120 119 RFO step: Lambda=-3.07646838D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.75088 0.24912 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000805 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29304 0.00000 0.00000 0.00000 0.00000 3.29304 R2 3.24018 -0.00000 0.00000 -0.00000 -0.00000 3.24018 R3 2.53678 -0.00000 0.00000 -0.00000 -0.00000 2.53678 R4 2.55221 -0.00000 -0.00000 -0.00000 -0.00000 2.55221 R5 1.84800 -0.00000 0.00000 -0.00000 -0.00000 1.84800 R6 2.60080 0.00000 -0.00000 -0.00000 -0.00000 2.60080 R7 2.55997 0.00000 0.00000 0.00000 0.00000 2.55997 R8 2.49910 -0.00000 0.00000 -0.00000 -0.00000 2.49910 R9 2.55995 -0.00000 -0.00000 0.00000 0.00000 2.55995 R10 2.49648 -0.00000 0.00000 -0.00000 -0.00000 2.49648 R11 2.53354 -0.00000 -0.00000 0.00000 -0.00000 2.53354 R12 2.74557 0.00000 0.00000 -0.00000 -0.00000 2.74557 R13 2.45942 0.00000 -0.00000 0.00000 -0.00000 2.45942 R14 2.60205 0.00000 0.00000 0.00000 0.00000 2.60205 R15 2.19169 0.00000 -0.00000 0.00000 0.00000 2.19169 R16 2.04129 0.00000 0.00000 0.00000 0.00000 2.04129 R17 2.04008 -0.00000 0.00000 -0.00000 -0.00000 2.04008 R18 2.86815 0.00000 -0.00000 0.00000 0.00000 2.86815 R19 2.05300 0.00000 0.00000 0.00000 0.00000 2.05300 R20 2.06547 0.00000 0.00000 -0.00000 0.00000 2.06547 R21 2.96815 0.00000 0.00000 0.00000 0.00000 2.96815 R22 2.77703 0.00000 -0.00000 0.00000 0.00000 2.77704 R23 2.79643 0.00000 0.00000 0.00000 0.00000 2.79643 R24 2.77796 -0.00000 0.00000 -0.00000 -0.00000 2.77796 R25 2.99340 0.00000 -0.00000 -0.00000 -0.00000 2.99340 R26 2.54433 0.00000 -0.00000 0.00000 0.00000 2.54433 R27 2.04475 0.00000 -0.00000 0.00000 0.00000 2.04475 R28 2.73856 0.00000 0.00000 0.00000 0.00000 2.73856 R29 2.55135 -0.00000 -0.00000 -0.00000 -0.00000 2.55135 R30 2.05689 0.00000 -0.00000 0.00000 0.00000 2.05689 R31 2.52421 -0.00000 -0.00000 -0.00000 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1.79398 0.00000 -0.00000 0.00000 0.00000 1.79398 A4 1.79334 -0.00000 0.00000 -0.00000 -0.00000 1.79334 A5 1.90975 0.00000 -0.00000 -0.00000 -0.00000 1.90975 A6 2.09552 0.00000 0.00000 -0.00000 -0.00000 2.09552 A7 2.27767 -0.00000 -0.00000 0.00000 0.00000 2.27767 A8 1.94989 -0.00000 -0.00000 0.00000 -0.00000 1.94989 A9 2.00092 -0.00000 0.00000 -0.00000 -0.00000 2.00092 A10 2.15845 0.00000 -0.00000 0.00000 0.00000 2.15845 A11 2.12382 0.00000 0.00000 -0.00000 -0.00000 2.12382 A12 1.92676 0.00000 0.00000 -0.00000 0.00000 1.92676 A13 2.21229 0.00000 -0.00000 0.00000 0.00000 2.21229 A14 2.14413 -0.00000 -0.00000 -0.00000 -0.00000 2.14413 A15 1.92572 0.00000 0.00000 0.00000 0.00000 1.92572 A16 1.88882 -0.00000 -0.00000 0.00000 0.00000 1.88882 A17 1.90501 0.00000 -0.00000 0.00000 0.00000 1.90501 A18 1.96050 -0.00000 -0.00000 -0.00000 -0.00000 1.96050 A19 1.87661 -0.00000 0.00000 -0.00000 -0.00000 1.87661 A20 1.90664 0.00000 -0.00000 -0.00000 -0.00000 1.90664 A21 1.97503 0.00000 0.00000 0.00000 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0.00000 0.00000 0.00090 D110 3.14146 -0.00000 0.00000 0.00000 0.00000 3.14146 D111 -3.13897 0.00000 0.00000 0.00000 0.00000 -3.13897 D112 0.00159 -0.00000 0.00000 0.00000 0.00000 0.00159 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000044 0.000006 NO RMS Displacement 0.000008 0.000004 NO Predicted change in Energy=-5.221960D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.698697 5.255586 7.297052 2 9 0 -1.098350 8.020927 3.889331 3 9 0 3.916418 9.708262 4.006332 4 8 0 3.114779 5.639107 4.848430 5 1 0 3.293399 5.419491 3.912382 6 7 0 5.245546 7.458527 0.932330 7 7 0 4.379127 6.034009 2.446585 8 7 0 4.970309 7.082071 3.068834 9 7 0 2.057565 7.509873 8.469820 10 7 0 -0.507802 9.397720 15.390429 11 6 0 4.568085 6.309416 1.168423 12 6 0 5.475831 7.918174 2.150776 13 6 0 4.955350 7.170337 4.518967 14 6 0 3.553397 6.928317 5.047688 15 6 0 2.441499 8.032683 4.942351 16 6 0 1.081364 7.560714 4.600140 17 6 0 0.136011 8.437720 4.212893 18 6 0 0.376410 9.857435 4.376448 19 6 0 1.664994 10.258650 4.339144 20 6 0 2.680487 9.398548 4.454203 21 6 0 3.101113 7.551011 6.299587 22 6 0 2.320497 6.882243 7.360421 23 6 0 1.044268 5.475790 8.866508 24 6 0 1.333900 6.725473 9.339877 25 6 0 0.939470 7.282814 10.648338 26 6 0 0.403431 6.470786 11.655549 27 6 0 0.027355 7.009765 12.875253 28 6 0 0.189703 8.380498 13.107010 29 6 0 0.730789 9.201261 12.111612 30 6 0 1.101324 8.651359 10.894458 31 6 0 -0.196045 8.943302 14.369926 32 1 0 4.204349 5.657453 0.387732 33 1 0 5.989684 8.831445 2.410290 34 1 0 0.851252 6.506435 4.679787 35 1 0 -0.454189 10.488501 4.687252 36 1 0 3.741266 8.326356 6.707729 37 1 0 0.481696 4.685446 9.341305 38 1 0 0.286245 5.404466 11.497257 39 1 0 -0.385479 6.374018 13.650091 40 1 0 0.857125 10.262480 12.293467 41 1 0 1.520892 9.280586 10.118787 42 1 0 5.341403 8.145014 4.803974 43 1 0 5.601836 6.391928 4.932232 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.204146 0.000000 3 F 5.964348 5.292323 0.000000 4 O 2.854492 4.933902 4.231994 0.000000 5 H 3.745120 5.104455 4.334805 0.977917 0.000000 6 N 7.612015 7.021764 4.034523 4.815216 4.104786 7 N 5.596219 6.002675 4.018338 2.742878 1.924837 8 N 5.649542 6.195425 2.981017 2.948237 2.507544 9 N 2.566316 5.585862 5.311401 4.210929 5.164031 10 N 9.355676 11.598257 12.217522 11.763673 12.728747 11 C 6.848652 6.514683 4.475550 4.012963 3.153745 12 C 6.916666 6.800954 3.013182 4.248064 3.756286 13 C 4.689329 6.145504 2.789846 2.416798 2.489074 14 C 3.361187 4.916740 2.990702 1.376282 1.906063 15 C 3.715997 3.693172 2.420554 2.488238 2.935190 16 C 3.601118 2.338417 3.605843 2.808736 3.154512 17 C 4.698935 1.342407 3.993547 4.136326 4.378254 18 C 5.608509 2.405194 3.562429 5.051308 5.330997 19 C 5.812143 3.584104 2.341495 4.868411 5.123601 20 C 5.119554 4.061591 1.350569 3.804920 4.062281 21 C 2.868917 4.864735 3.252302 2.400295 3.206103 22 C 1.742603 5.003357 4.667254 2.913137 3.869774 23 C 1.714631 5.986721 7.055804 4.523122 5.441058 24 C 2.542986 6.107577 6.634240 4.952254 5.916327 25 C 3.989636 7.098006 7.672110 6.408796 7.374690 26 C 4.706477 8.060547 9.018473 7.374277 8.331492 27 C 6.081682 9.112434 10.053082 8.708660 9.671042 28 C 6.767404 9.314182 9.923392 9.180165 10.146018 29 C 6.299618 8.505577 8.723580 8.433633 9.385954 30 C 4.982917 7.369383 7.515855 7.048554 7.999972 31 C 8.198466 10.559725 11.175939 10.608399 11.573836 32 H 7.360604 6.779810 5.439322 4.591877 3.648235 33 H 7.421575 7.285926 2.759454 4.939699 4.600834 34 H 3.022062 2.592191 4.483355 2.429866 2.781086 35 H 6.231321 2.672179 4.491618 6.023299 6.351354 36 H 3.734838 5.608791 3.039390 3.327279 4.057637 37 H 2.446451 6.583768 8.092462 5.294197 6.157735 38 H 4.433837 8.163548 9.370954 7.229285 8.159260 39 H 6.779069 9.924360 11.073644 9.500585 10.453144 40 H 7.123299 8.915040 8.851160 9.049925 9.981610 41 H 4.918783 6.874103 6.579025 6.601326 7.521256 42 H 5.275750 6.505566 2.260655 3.352522 3.523881 43 H 4.702993 6.973792 3.833535 2.599849 2.704554 6 7 8 9 10 6 N 0.000000 7 N 2.252311 0.000000 8 N 2.186807 1.354668 0.000000 9 N 8.184108 6.621720 6.151239 0.000000 10 N 15.681139 14.238670 13.681873 7.618393 0.000000 11 C 1.354677 1.321081 2.090537 7.813719 15.413232 12 C 1.322467 2.200077 1.340690 7.195941 14.604154 13 C 3.609881 2.432702 1.452894 4.911382 12.369153 14 C 4.481145 2.871820 2.438677 3.779776 11.382600 15 C 4.926723 3.738708 3.287645 3.586610 10.941848 16 C 5.550107 4.224200 4.206887 3.991238 11.060307 17 C 6.150468 5.186684 5.149475 4.761795 11.237144 18 C 6.428468 5.862141 5.524166 5.009293 11.058976 19 C 5.680442 5.366179 4.757042 4.977185 11.295714 20 C 4.769360 4.270366 3.539576 4.481105 11.391499 21 C 5.780536 4.333616 3.761856 2.408443 9.953795 22 C 7.085787 5.394742 5.047688 1.301468 8.877383 23 C 9.194192 7.255914 7.183798 2.306865 7.768656 24 C 9.301893 7.567629 7.257866 1.376944 6.866000 25 C 10.628922 8.981063 8.587016 2.459194 5.390256 26 C 11.807165 10.040017 9.744831 3.736942 4.831834 27 C 13.040871 11.342271 10.981980 4.876443 3.509250 28 C 13.214932 11.691961 11.193976 5.074489 2.595237 29 C 12.181811 10.805304 10.209620 4.228922 3.510462 30 C 10.855479 9.431917 8.869730 2.845392 4.833229 31 C 14.573416 13.098176 12.564636 6.476475 1.159791 32 H 2.150476 2.100290 3.131220 8.565062 16.164000 33 H 2.150119 3.228136 2.129111 7.343433 14.526596 34 H 5.853182 4.201937 4.460175 4.102003 11.176959 35 H 7.467741 6.944352 6.606680 5.430373 10.758749 36 H 6.030856 4.880478 4.037369 2.570303 9.725825 37 H 10.054607 8.034037 8.076841 3.349663 7.731529 38 H 11.850381 9.953023 9.787397 4.090928 5.633239 39 H 13.950844 12.179310 11.880606 5.838993 3.490919 40 H 12.497833 11.280316 10.589010 4.861911 3.493138 41 H 10.078886 8.807522 8.150692 2.478414 5.649737 42 H 3.933202 3.307506 2.068397 4.962401 12.159585 43 H 4.154972 2.793127 2.085036 5.130905 12.479438 11 12 13 14 15 11 C 0.000000 12 C 2.092157 0.000000 13 C 3.480992 2.537418 0.000000 14 C 4.057256 3.614922 1.517758 0.000000 15 C 4.662033 4.124702 2.691159 1.570680 0.000000 16 C 5.049718 5.043659 3.894451 2.590593 1.479808 17 C 5.782885 5.747689 4.992591 3.828015 2.451824 18 C 6.360032 5.892235 5.311073 4.373047 2.813283 19 C 5.837624 4.978881 4.516243 3.893484 2.433464 20 C 4.888979 3.912956 3.184984 2.686305 1.470031 21 C 5.479271 4.794446 2.598790 1.469544 1.584041 22 C 6.612157 6.178162 3.885782 2.621240 2.680525 23 C 8.507216 8.408628 6.088444 4.794679 4.887634 24 C 8.798053 8.382202 6.045989 4.836342 4.719514 25 C 10.197212 9.653538 7.328651 6.190764 5.947830 26 C 11.284955 10.870367 8.493535 7.334538 7.187508 27 C 12.576112 12.063395 9.702496 8.585475 8.354962 28 C 12.883691 12.173576 9.895977 8.853019 8.476628 29 C 11.951611 11.107654 8.922994 7.939296 7.462601 30 C 10.587676 9.804378 7.595645 6.570103 6.132406 31 C 14.279845 13.510317 11.257071 10.248053 9.831838 32 H 1.080203 3.136216 4.463174 4.873810 5.430830 33 H 3.150208 1.079563 2.876743 4.063651 4.431587 34 H 5.116966 5.456705 4.160558 2.759515 2.219742 35 H 7.420926 6.943012 6.348357 5.372668 3.805408 36 H 5.952780 4.892969 2.757002 2.178427 2.211831 37 H 9.280725 9.332503 7.031586 5.735937 5.864778 38 H 11.217749 10.982132 8.579940 7.388731 7.383728 39 H 13.428849 12.998984 10.608298 9.477517 9.304177 40 H 12.375966 11.388695 9.316632 8.419491 7.843541 41 H 9.910714 8.999272 6.899756 5.948133 5.403727 42 H 4.145440 2.666268 1.086398 2.176399 2.905376 43 H 3.904063 3.175184 1.093001 2.120648 3.560886 16 17 18 19 20 16 C 0.000000 17 C 1.346399 0.000000 18 C 2.412866 1.449183 0.000000 19 C 2.772653 2.381074 1.350117 0.000000 20 C 2.440518 2.730527 2.350615 1.335754 0.000000 21 C 2.639622 3.732609 4.054881 3.638280 2.644950 22 C 3.100795 4.135023 4.640618 4.577983 3.861022 23 C 4.748703 5.590535 6.309159 6.614989 6.126473 24 C 4.819390 5.536488 5.946563 6.131909 5.729612 25 C 6.056242 6.587435 6.803110 7.013410 6.773093 26 C 7.171216 7.702822 8.028414 8.334821 8.100381 27 C 8.360142 8.779939 8.969991 9.279131 9.146556 28 C 8.592669 8.894463 8.856575 9.087322 9.061540 29 C 7.696527 7.957796 7.771030 7.899499 7.904187 30 C 6.388141 6.754315 6.668176 6.772980 6.673000 31 C 9.949475 10.175028 10.051514 10.286409 10.334566 32 H 5.578514 6.238038 6.942825 6.575180 5.731852 33 H 5.522844 6.137579 6.035501 4.945738 3.930645 34 H 1.082034 2.111733 3.398041 3.854521 3.429475 35 H 3.307181 2.186105 1.088457 2.159849 3.326936 36 H 3.478969 4.385712 4.370507 3.695249 2.711684 37 H 5.577223 6.363935 7.170102 7.581717 7.136651 38 H 7.269928 7.892095 8.398987 8.758004 8.443323 39 H 9.244538 9.674271 9.935548 10.295074 10.154422 40 H 8.157028 8.315373 7.941935 7.995244 8.094757 41 H 5.797121 6.124369 5.883626 5.863587 5.783260 42 H 4.304752 5.247014 5.269376 4.266088 2.962122 43 H 4.680921 5.880302 6.294737 5.549956 4.219308 21 22 23 24 25 21 C 0.000000 22 C 1.477153 0.000000 23 C 3.889247 2.423874 0.000000 24 C 3.612191 2.217250 1.367359 0.000000 25 C 4.863771 3.588605 2.539928 1.475897 0.000000 26 C 6.093497 4.721500 3.029759 2.508580 1.400429 27 C 7.278759 5.973954 4.411035 3.779783 2.421912 28 C 7.450193 6.309385 5.210516 4.270783 2.795019 29 C 6.490101 5.520764 4.950567 3.765075 2.421810 30 C 5.130572 4.135888 3.768299 2.485931 1.399889 31 C 8.828369 7.727490 6.621905 5.706215 4.230465 32 H 6.304976 7.325804 9.050345 9.461557 10.889503 33 H 5.010986 6.462671 8.797744 8.609914 9.786131 34 H 2.962560 3.079888 4.316030 4.690135 6.019480 35 H 4.885554 5.277292 6.696180 6.245363 6.910373 36 H 1.085143 2.128392 4.478822 3.909788 4.946457 37 H 4.932025 3.482960 1.080076 2.210874 2.943503 38 H 6.288634 4.841014 2.738709 2.738051 2.162303 39 H 8.220192 6.865897 5.072835 4.653786 3.404691 40 H 6.950838 6.156492 5.889946 4.632647 3.404650 41 H 4.480493 3.741657 4.033837 2.677736 2.146991 42 H 2.758368 4.154020 6.488012 6.216881 7.367293 43 H 3.076808 4.111411 6.090095 6.144418 7.430021 26 27 28 29 30 26 C 0.000000 27 C 1.385499 0.000000 28 C 2.408199 1.399635 0.000000 29 C 2.787589 2.425000 1.399015 0.000000 30 C 2.412719 2.787793 2.408279 1.386057 0.000000 31 C 3.720289 2.454083 1.435446 2.454699 3.721193 32 H 11.919404 13.236850 13.612950 12.730812 11.357092 33 H 11.056842 12.181270 12.176328 11.041213 9.793344 34 H 6.990213 8.252140 8.658398 7.906240 6.579162 35 H 8.089172 8.909368 8.703482 7.627731 6.657635 36 H 6.250216 7.318804 7.318971 6.247430 4.960203 37 H 2.923917 4.254136 5.283863 5.303701 4.304032 38 H 1.084356 2.131403 3.384877 3.871783 3.401476 39 H 2.147077 1.083965 2.156788 3.406799 3.871741 40 H 3.871656 3.406926 2.156191 1.084074 2.147689 41 H 3.391951 3.871096 3.392890 2.145206 1.083341 42 H 8.609918 9.730028 9.774246 8.704884 7.438324 43 H 8.498978 9.723587 10.003630 9.119373 7.804344 31 32 33 34 35 31 C 0.000000 32 H 15.022051 0.000000 33 H 13.465090 4.165620 0.000000 34 H 10.046588 5.512329 6.079454 0.000000 35 H 9.808590 7.970375 7.032345 4.190594 0.000000 36 H 8.636683 6.876035 4.876318 3.972007 5.134106 37 H 6.623873 9.745226 9.775797 5.018200 7.497436 38 H 4.583469 11.782915 11.262609 6.929031 8.530640 39 H 2.674933 14.052407 13.153508 9.056124 9.862361 40 H 2.676019 13.196844 11.228010 8.489760 7.721731 41 H 4.597153 10.724806 8.921477 6.142235 5.904369 42 H 11.081879 5.194617 2.573165 4.781403 6.252555 43 H 11.366398 4.810915 3.530136 4.758665 7.315556 36 37 38 39 40 36 H 0.000000 37 H 5.551283 0.000000 38 H 6.588944 2.281079 0.000000 39 H 8.308912 4.708386 2.454778 0.000000 40 H 6.577789 6.321354 4.955820 4.301701 0.000000 41 H 4.180422 4.774905 4.295211 4.955047 2.476678 42 H 2.493514 7.494848 8.824130 10.685850 8.982478 43 H 3.218093 6.969064 8.504713 10.575884 9.575032 41 42 43 41 H 0.000000 42 H 6.643273 0.000000 43 H 7.204083 1.776959 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3249934 0.0642615 0.0618947 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.0095459548 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2862.9754248521 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ 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-94797.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= 36561243. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 3036. Iteration 1 A*A^-1 deviation from orthogonality is 2.50D-15 for 1226 241. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2004. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 1807 1314. Error on total polarization charges = 0.00838 SCF Done: E(RwB97XD) = -1754.31092692 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 0.000001555 -0.000000260 0.000000086 2 9 -0.000000174 -0.000002454 -0.000000195 3 9 -0.000001358 0.000001072 -0.000000008 4 8 0.000001455 0.000000518 0.000000165 5 1 0.000001639 0.000000629 0.000000160 6 7 0.000000393 0.000001789 0.000000090 7 7 0.000001249 0.000001348 0.000000192 8 7 0.000000527 0.000001685 0.000000170 9 7 0.000000098 -0.000000005 0.000000078 10 7 -0.000001575 -0.000001435 -0.000000246 11 6 0.000001130 0.000001346 0.000000171 12 6 -0.000000082 0.000002108 0.000000172 13 6 0.000000376 0.000001806 0.000000140 14 6 0.000000622 0.000001012 0.000000099 15 6 -0.000000308 -0.000000041 -0.000000073 16 6 0.000000137 -0.000000893 -0.000000008 17 6 -0.000000437 -0.000001507 -0.000000119 18 6 -0.000001503 -0.000001449 -0.000000200 19 6 -0.000001899 -0.000000364 -0.000000208 20 6 -0.000001011 0.000000149 0.000000001 21 6 -0.000000024 0.000000588 0.000000062 22 6 0.000000514 0.000000104 -0.000000016 23 6 0.000001363 -0.000000669 0.000000052 24 6 0.000000479 -0.000000451 0.000000019 25 6 0.000000042 -0.000000664 -0.000000029 26 6 0.000000543 -0.000000972 -0.000000049 27 6 0.000000106 -0.000001264 -0.000000120 28 6 -0.000000789 -0.000001054 -0.000000173 29 6 -0.000001249 -0.000000676 -0.000000192 30 6 -0.000000879 -0.000000532 -0.000000111 31 6 -0.000001340 -0.000001142 0.000000019 32 1 0.000001639 0.000001067 0.000000189 33 1 -0.000000669 0.000002427 0.000000087 34 1 0.000000865 -0.000000990 -0.000000007 35 1 -0.000001909 -0.000001952 -0.000000303 36 1 -0.000000526 0.000001112 0.000000009 37 1 0.000001915 -0.000001036 0.000000078 38 1 0.000001276 -0.000001037 0.000000019 39 1 0.000000511 -0.000001413 -0.000000039 40 1 -0.000002038 -0.000000616 -0.000000171 41 1 -0.000001278 -0.000000279 -0.000000098 42 1 -0.000000300 0.000002093 0.000000105 43 1 0.000000914 0.000002301 0.000000201 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002454 RMS 0.000000960 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000315 RMS 0.000000077 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= 3.64D-12 DEPred=-5.22D-12 R=-6.97D-01 Trust test=-6.97D-01 RLast= 2.61D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 0 0 -1 -1 0 ITU= -1 -1 0 -1 0 0 0 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 -1 -1 ITU= 0 0 0 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 -1 0 0 -1 0 ITU= -1 -1 0 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 ITU= -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 -1 -1 0 -1 Eigenvalues --- 0.00221 0.00268 0.00364 0.00982 0.01164 Eigenvalues --- 0.01276 0.01558 0.01590 0.01688 0.01818 Eigenvalues --- 0.01867 0.01975 0.01990 0.02057 0.02102 Eigenvalues --- 0.02117 0.02144 0.02158 0.02165 0.02198 Eigenvalues --- 0.02212 0.02226 0.02257 0.02274 0.02391 Eigenvalues --- 0.02466 0.02530 0.02553 0.02601 0.02808 Eigenvalues --- 0.03241 0.03550 0.05079 0.05411 0.05500 Eigenvalues --- 0.05827 0.06322 0.06630 0.07126 0.07309 Eigenvalues --- 0.07927 0.08263 0.09242 0.10426 0.12347 Eigenvalues --- 0.13162 0.15153 0.15855 0.15914 0.15969 Eigenvalues --- 0.15994 0.16002 0.16010 0.16038 0.16131 Eigenvalues --- 0.16734 0.17801 0.19288 0.20636 0.20838 Eigenvalues --- 0.22017 0.22683 0.22863 0.22987 0.23846 Eigenvalues --- 0.24036 0.24290 0.24661 0.24779 0.25018 Eigenvalues --- 0.25125 0.25535 0.25858 0.26033 0.28261 Eigenvalues --- 0.29539 0.30095 0.30459 0.30981 0.32474 Eigenvalues --- 0.33237 0.34041 0.34414 0.34843 0.35014 Eigenvalues --- 0.35158 0.35204 0.35291 0.35391 0.35418 Eigenvalues --- 0.35447 0.35474 0.35625 0.35705 0.35792 Eigenvalues --- 0.36005 0.36223 0.36906 0.40672 0.42211 Eigenvalues --- 0.42425 0.42616 0.44231 0.45842 0.46643 Eigenvalues --- 0.46832 0.47933 0.48364 0.49100 0.50498 Eigenvalues --- 0.51287 0.51421 0.52036 0.52742 0.53523 Eigenvalues --- 0.55032 0.56215 0.56862 0.58200 0.61259 Eigenvalues --- 0.64732 0.68179 1.28582 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 129 128 127 126 125 124 123 122 121 120 RFO step: Lambda=-1.70519143D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.23049 0.76951 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000670 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29304 -0.00000 -0.00000 0.00000 -0.00000 3.29304 R2 3.24018 0.00000 0.00000 -0.00000 0.00000 3.24018 R3 2.53678 0.00000 0.00000 -0.00000 0.00000 2.53678 R4 2.55221 -0.00000 0.00000 -0.00000 -0.00000 2.55221 R5 1.84800 0.00000 0.00000 -0.00000 -0.00000 1.84800 R6 2.60080 0.00000 0.00000 0.00000 0.00000 2.60080 R7 2.55997 0.00000 -0.00000 0.00000 -0.00000 2.55997 R8 2.49910 0.00000 0.00000 -0.00000 0.00000 2.49910 R9 2.55995 -0.00000 -0.00000 -0.00000 -0.00000 2.55995 R10 2.49648 0.00000 0.00000 -0.00000 0.00000 2.49648 R11 2.53354 0.00000 0.00000 -0.00000 -0.00000 2.53354 R12 2.74557 -0.00000 0.00000 0.00000 0.00000 2.74557 R13 2.45942 0.00000 0.00000 -0.00000 0.00000 2.45942 R14 2.60205 -0.00000 -0.00000 -0.00000 -0.00000 2.60205 R15 2.19169 -0.00000 -0.00000 0.00000 0.00000 2.19169 R16 2.04129 -0.00000 -0.00000 0.00000 0.00000 2.04129 R17 2.04008 0.00000 0.00000 -0.00000 -0.00000 2.04008 R18 2.86815 -0.00000 -0.00000 0.00000 -0.00000 2.86815 R19 2.05300 -0.00000 -0.00000 0.00000 0.00000 2.05300 R20 2.06547 -0.00000 -0.00000 0.00000 -0.00000 2.06547 R21 2.96815 -0.00000 -0.00000 0.00000 -0.00000 2.96815 R22 2.77704 -0.00000 -0.00000 0.00000 -0.00000 2.77704 R23 2.79643 -0.00000 -0.00000 0.00000 -0.00000 2.79643 R24 2.77796 0.00000 0.00000 -0.00000 -0.00000 2.77796 R25 2.99340 0.00000 0.00000 -0.00000 0.00000 2.99340 R26 2.54433 -0.00000 -0.00000 0.00000 0.00000 2.54433 R27 2.04475 -0.00000 -0.00000 0.00000 -0.00000 2.04475 R28 2.73856 -0.00000 -0.00000 0.00000 -0.00000 2.73856 R29 2.55135 0.00000 0.00000 -0.00000 0.00000 2.55135 R30 2.05689 -0.00000 -0.00000 0.00000 0.00000 2.05689 R31 2.52421 0.00000 0.00000 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-0.00000 -0.00000 0.00000 -0.00000 0.02182 D91 0.00885 0.00000 -0.00000 0.00000 -0.00000 0.00885 D92 -3.12023 -0.00000 -0.00000 0.00000 -0.00000 -3.12023 D93 3.13425 0.00000 0.00000 0.00000 0.00000 3.13425 D94 -0.00632 0.00000 0.00000 0.00000 0.00000 -0.00632 D95 -0.00689 0.00000 0.00000 -0.00000 0.00000 -0.00689 D96 3.13573 -0.00000 0.00000 -0.00000 0.00000 3.13573 D97 -0.00478 -0.00000 -0.00000 0.00000 -0.00000 -0.00478 D98 -3.14010 -0.00000 -0.00000 0.00000 -0.00000 -3.14010 D99 3.12450 -0.00000 0.00000 -0.00000 0.00000 3.12450 D100 -0.01082 0.00000 0.00000 -0.00000 0.00000 -0.01082 D101 -0.00135 0.00000 0.00000 -0.00000 0.00000 -0.00135 D102 -3.13954 0.00000 0.00000 -0.00000 0.00000 -3.13954 D103 3.13399 0.00000 0.00000 -0.00000 0.00000 3.13399 D104 -0.00420 0.00000 0.00000 -0.00000 0.00000 -0.00420 D105 0.00328 0.00000 -0.00000 -0.00000 -0.00000 0.00328 D106 -3.14003 0.00000 0.00000 -0.00000 -0.00000 -3.14003 D107 3.14146 -0.00000 -0.00000 0.00000 0.00000 3.14146 D108 -0.00185 0.00000 0.00000 0.00000 0.00000 -0.00185 D109 0.00090 -0.00000 -0.00000 0.00000 -0.00000 0.00090 D110 3.14146 0.00000 -0.00000 0.00000 -0.00000 3.14146 D111 -3.13897 -0.00000 -0.00000 0.00000 -0.00000 -3.13897 D112 0.00159 0.00000 -0.00000 0.00000 -0.00000 0.00159 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=-1.269004D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.698690 5.255590 7.297050 2 9 0 -1.098349 8.020919 3.889319 3 9 0 3.916415 9.708262 4.006332 4 8 0 3.114780 5.639108 4.848433 5 1 0 3.293400 5.419491 3.912385 6 7 0 5.245551 7.458528 0.932333 7 7 0 4.379126 6.034012 2.446588 8 7 0 4.970310 7.082073 3.068837 9 7 0 2.057563 7.509874 8.469820 10 7 0 -0.507792 9.397717 15.390436 11 6 0 4.568087 6.309418 1.168426 12 6 0 5.475834 7.918175 2.150780 13 6 0 4.955349 7.170339 4.518970 14 6 0 3.553396 6.928319 5.047689 15 6 0 2.441497 8.032682 4.942349 16 6 0 1.081363 7.560710 4.600134 17 6 0 0.136010 8.437714 4.212884 18 6 0 0.376406 9.857429 4.376437 19 6 0 1.664990 10.258647 4.339136 20 6 0 2.680483 9.398547 4.454199 21 6 0 3.101109 7.551014 6.299586 22 6 0 2.320494 6.882246 7.360421 23 6 0 1.044263 5.475793 8.866507 24 6 0 1.333897 6.725474 9.339878 25 6 0 0.939470 7.282814 10.648339 26 6 0 0.403425 6.470787 11.655548 27 6 0 0.027352 7.009765 12.875253 28 6 0 0.189708 8.380497 13.107014 29 6 0 0.730800 9.201259 12.111619 30 6 0 1.101332 8.651358 10.894463 31 6 0 -0.196037 8.943300 14.369931 32 1 0 4.204351 5.657456 0.387734 33 1 0 5.989689 8.831445 2.410294 34 1 0 0.851253 6.506432 4.679783 35 1 0 -0.454195 10.488495 4.687237 36 1 0 3.741259 8.326360 6.707729 37 1 0 0.481690 4.685448 9.341304 38 1 0 0.286233 5.404468 11.497253 39 1 0 -0.385486 6.374019 13.650089 40 1 0 0.857142 10.262476 12.293476 41 1 0 1.520904 9.280584 10.118794 42 1 0 5.341402 8.145017 4.803977 43 1 0 5.601836 6.391931 4.932235 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.204143 0.000000 3 F 5.964346 5.292323 0.000000 4 O 2.854491 4.933901 4.231994 0.000000 5 H 3.745119 5.104451 4.334805 0.977917 0.000000 6 N 7.612016 7.021760 4.034523 4.815217 4.104787 7 N 5.596218 6.002667 4.018335 2.742878 1.924838 8 N 5.649542 6.195422 2.981017 2.948238 2.507545 9 N 2.566316 5.585870 5.311400 4.210929 5.164030 10 N 9.355676 11.598277 12.217523 11.763673 12.728746 11 C 6.848652 6.514676 4.475548 4.012963 3.153746 12 C 6.916666 6.800953 3.013184 4.248065 3.756288 13 C 4.689331 6.145503 2.789845 2.416798 2.489074 14 C 3.361187 4.916740 2.990701 1.376282 1.906063 15 C 3.715995 3.693172 2.420554 2.488238 2.935189 16 C 3.601115 2.338417 3.605843 2.808735 3.154509 17 C 4.698932 1.342407 3.993547 4.136326 4.378251 18 C 5.608507 2.405194 3.562428 5.051308 5.330994 19 C 5.812141 3.584105 2.341495 4.868411 5.123599 20 C 5.119552 4.061591 1.350569 3.804920 4.062280 21 C 2.868917 4.864736 3.252301 2.400295 3.206103 22 C 1.742603 5.003360 4.667253 2.913137 3.869774 23 C 1.714631 5.986723 7.055803 4.523121 5.441057 24 C 2.542986 6.107585 6.634240 4.952253 5.916326 25 C 3.989636 7.098018 7.672110 6.408795 7.374689 26 C 4.706477 8.060555 9.018473 7.374276 8.331491 27 C 6.081682 9.112445 10.053082 8.708660 9.671041 28 C 6.767404 9.314199 9.923393 9.180165 10.146017 29 C 6.299619 8.505599 8.723581 8.433632 9.385953 30 C 4.982917 7.369403 7.515856 7.048554 7.999971 31 C 8.198466 10.559744 11.175939 10.608399 11.573835 32 H 7.360603 6.779800 5.439319 4.591877 3.648236 33 H 7.421577 7.285928 2.759458 4.939701 4.600835 34 H 3.022059 2.592191 4.483356 2.429866 2.781083 35 H 6.231319 2.672179 4.491618 6.023299 6.351352 36 H 3.734839 5.608791 3.039388 3.327279 4.057636 37 H 2.446451 6.583770 8.092461 5.294196 6.157734 38 H 4.433837 8.163550 9.370953 7.229284 8.159259 39 H 6.779069 9.924368 11.073644 9.500584 10.453143 40 H 7.123299 8.915065 8.851162 9.049924 9.981610 41 H 4.918783 6.874126 6.579026 6.601326 7.521256 42 H 5.275751 6.505566 2.260655 3.352522 3.523881 43 H 4.702995 6.973791 3.833535 2.599849 2.704554 6 7 8 9 10 6 N 0.000000 7 N 2.252311 0.000000 8 N 2.186807 1.354668 0.000000 9 N 8.184108 6.621718 6.151238 0.000000 10 N 15.681140 14.238668 13.681871 7.618393 0.000000 11 C 1.354677 1.321081 2.090537 7.813718 15.413232 12 C 1.322467 2.200077 1.340690 7.195941 14.604154 13 C 3.609881 2.432702 1.452894 4.911381 12.369150 14 C 4.481146 2.871819 2.438676 3.779776 11.382600 15 C 4.926723 3.738705 3.287644 3.586613 10.941853 16 C 5.550106 4.224194 4.206885 3.991243 11.060317 17 C 6.150466 5.186677 5.149472 4.761802 11.237159 18 C 6.428464 5.862134 5.524163 5.009301 11.058992 19 C 5.680439 5.366173 4.757040 4.977190 11.295725 20 C 4.769359 4.270361 3.539574 4.481108 11.391504 21 C 5.780536 4.333615 3.761856 2.408443 9.953794 22 C 7.085787 5.394740 5.047688 1.301468 8.877383 23 C 9.194192 7.255913 7.183798 2.306865 7.768656 24 C 9.301893 7.567627 7.257866 1.376944 6.866000 25 C 10.628922 8.981062 8.587015 2.459194 5.390256 26 C 11.807165 10.040016 9.744830 3.736942 4.831834 27 C 13.040872 11.342270 10.981979 4.876444 3.509250 28 C 13.214933 11.691959 11.193975 5.074489 2.595237 29 C 12.181811 10.805302 10.209618 4.228922 3.510462 30 C 10.855479 9.431916 8.869728 2.845392 4.833229 31 C 14.573417 13.098175 12.564634 6.476475 1.159791 32 H 2.150476 2.100290 3.131220 8.565061 16.164000 33 H 2.150119 3.228136 2.129111 7.343434 14.526596 34 H 5.853181 4.201932 4.460173 4.102008 11.176968 35 H 7.467738 6.944345 6.606678 5.430382 10.758770 36 H 6.030856 4.880477 4.037369 2.570301 9.725823 37 H 10.054607 8.034036 8.076841 3.349663 7.731530 38 H 11.850381 9.953022 9.787397 4.090928 5.633239 39 H 13.950844 12.179309 11.880606 5.838993 3.490920 40 H 12.497833 11.280314 10.589008 4.861910 3.493138 41 H 10.078887 8.807520 8.150690 2.478413 5.649737 42 H 3.933202 3.307506 2.068397 4.962400 12.159582 43 H 4.154971 2.793129 2.085036 5.130904 12.479433 11 12 13 14 15 11 C 0.000000 12 C 2.092157 0.000000 13 C 3.480992 2.537418 0.000000 14 C 4.057256 3.614923 1.517758 0.000000 15 C 4.662030 4.124703 2.691159 1.570680 0.000000 16 C 5.049713 5.043659 3.894451 2.590593 1.479808 17 C 5.782878 5.747688 4.992590 3.828015 2.451823 18 C 6.360025 5.892235 5.311073 4.373047 2.813283 19 C 5.837618 4.978881 4.516243 3.893484 2.433465 20 C 4.888975 3.912957 3.184984 2.686305 1.470031 21 C 5.479270 4.794447 2.598791 1.469544 1.584041 22 C 6.612157 6.178162 3.885782 2.621240 2.680526 23 C 8.507216 8.408629 6.088444 4.794679 4.887633 24 C 8.798052 8.382202 6.045988 4.836342 4.719516 25 C 10.197212 9.653539 7.328649 6.190764 5.947833 26 C 11.284954 10.870367 8.493534 7.334538 7.187510 27 C 12.576111 12.063395 9.702495 8.585475 8.354964 28 C 12.883690 12.173576 9.895975 8.853019 8.476632 29 C 11.951611 11.107654 8.922991 7.939295 7.462606 30 C 10.587676 9.804378 7.595642 6.570103 6.132411 31 C 14.279845 13.510317 11.257069 10.248053 9.831842 32 H 1.080203 3.136216 4.463174 4.873809 5.430826 33 H 3.150208 1.079563 2.876743 4.063652 4.431590 34 H 5.116962 5.456705 4.160558 2.759515 2.219742 35 H 7.420919 6.943012 6.348357 5.372668 3.805408 36 H 5.952779 4.892969 2.757002 2.178427 2.211831 37 H 9.280725 9.332504 7.031586 5.735937 5.864778 38 H 11.217749 10.982133 8.579941 7.388731 7.383728 39 H 13.428849 12.998985 10.608298 9.477517 9.304178 40 H 12.375966 11.388694 9.316628 8.419490 7.843547 41 H 9.910714 8.999272 6.899752 5.948133 5.403734 42 H 4.145440 2.666268 1.086398 2.176399 2.905377 43 H 3.904063 3.175184 1.093001 2.120648 3.560886 16 17 18 19 20 16 C 0.000000 17 C 1.346399 0.000000 18 C 2.412866 1.449183 0.000000 19 C 2.772653 2.381075 1.350117 0.000000 20 C 2.440518 2.730527 2.350615 1.335754 0.000000 21 C 2.639622 3.732610 4.054882 3.638280 2.644950 22 C 3.100797 4.135026 4.640621 4.577984 3.861022 23 C 4.748704 5.590537 6.309160 6.614990 6.126473 24 C 4.819394 5.536494 5.946569 6.131913 5.729613 25 C 6.056248 6.587445 6.803120 7.013417 6.773096 26 C 7.171220 7.702828 8.028421 8.334826 8.100382 27 C 8.360148 8.779948 8.970000 9.279138 9.146559 28 C 8.592677 8.894477 8.856589 9.087332 9.061545 29 C 7.696538 7.957813 7.771048 7.899511 7.904193 30 C 6.388152 6.754331 6.668193 6.772991 6.673006 31 C 9.949484 10.175042 10.051530 10.286419 10.334571 32 H 5.578508 6.238029 6.942816 6.575173 5.731847 33 H 5.522846 6.137582 6.035504 4.945742 3.930648 34 H 1.082034 2.111733 3.398041 3.854521 3.429475 35 H 3.307181 2.186105 1.088457 2.159849 3.326936 36 H 3.478969 4.385712 4.370507 3.695249 2.711683 37 H 5.577224 6.363936 7.170103 7.581717 7.136650 38 H 7.269928 7.892096 8.398989 8.758006 8.443323 39 H 9.244542 9.674277 9.935555 10.295079 10.154424 40 H 8.157041 8.315393 7.941957 7.995259 8.094764 41 H 5.797135 6.124389 5.883646 5.863601 5.783267 42 H 4.304753 5.247015 5.269377 4.266089 2.962123 43 H 4.680920 5.880301 6.294737 5.549957 4.219308 21 22 23 24 25 21 C 0.000000 22 C 1.477153 0.000000 23 C 3.889246 2.423874 0.000000 24 C 3.612191 2.217250 1.367359 0.000000 25 C 4.863771 3.588605 2.539928 1.475897 0.000000 26 C 6.093498 4.721500 3.029759 2.508580 1.400429 27 C 7.278759 5.973955 4.411035 3.779783 2.421912 28 C 7.450193 6.309385 5.210516 4.270783 2.795019 29 C 6.490100 5.520764 4.950567 3.765075 2.421810 30 C 5.130571 4.135888 3.768300 2.485931 1.399889 31 C 8.828369 7.727490 6.621905 5.706215 4.230465 32 H 6.304974 7.325803 9.050345 9.461556 10.889502 33 H 5.010987 6.462672 8.797745 8.609915 9.786131 34 H 2.962561 3.079890 4.316031 4.690140 6.019487 35 H 4.885556 5.277295 6.696182 6.245372 6.910386 36 H 1.085143 2.128392 4.478822 3.909787 4.946456 37 H 4.932025 3.482960 1.080076 2.210874 2.943504 38 H 6.288635 4.841015 2.738709 2.738051 2.162303 39 H 8.220192 6.865897 5.072835 4.653786 3.404691 40 H 6.950837 6.156492 5.889947 4.632648 3.404650 41 H 4.480492 3.741657 4.033838 2.677736 2.146991 42 H 2.758369 4.154020 6.488013 6.216880 7.367291 43 H 3.076809 4.111411 6.090096 6.144417 7.430018 26 27 28 29 30 26 C 0.000000 27 C 1.385499 0.000000 28 C 2.408199 1.399635 0.000000 29 C 2.787589 2.425000 1.399015 0.000000 30 C 2.412719 2.787793 2.408279 1.386057 0.000000 31 C 3.720289 2.454083 1.435446 2.454699 3.721193 32 H 11.919403 13.236850 13.612950 12.730812 11.357092 33 H 11.056843 12.181271 12.176328 11.041213 9.793344 34 H 6.990216 8.252144 8.658406 7.906250 6.579172 35 H 8.089181 8.909380 8.703500 7.627754 6.657656 36 H 6.250216 7.318804 7.318969 6.247427 4.960200 37 H 2.923916 4.254135 5.283864 5.303702 4.304033 38 H 1.084356 2.131403 3.384877 3.871783 3.401476 39 H 2.147077 1.083965 2.156788 3.406799 3.871741 40 H 3.871656 3.406926 2.156191 1.084074 2.147689 41 H 3.391951 3.871096 3.392890 2.145206 1.083341 42 H 8.609918 9.730027 9.774244 8.704880 7.438320 43 H 8.498978 9.723586 10.003626 9.119367 7.804339 31 32 33 34 35 31 C 0.000000 32 H 15.022051 0.000000 33 H 13.465090 4.165620 0.000000 34 H 10.046597 5.512323 6.079457 0.000000 35 H 9.808610 7.970365 7.032348 4.190594 0.000000 36 H 8.636681 6.876033 4.876320 3.972007 5.134107 37 H 6.623874 9.745225 9.775799 5.018200 7.497437 38 H 4.583469 11.782914 11.262611 6.929031 8.530643 39 H 2.674933 14.052406 13.153509 9.056128 9.862370 40 H 2.676019 13.196845 11.228009 8.489772 7.721759 41 H 4.597153 10.724807 8.921476 6.142247 5.904395 42 H 11.081876 5.194617 2.573165 4.781404 6.252556 43 H 11.366394 4.810916 3.530134 4.758664 7.315557 36 37 38 39 40 36 H 0.000000 37 H 5.551283 0.000000 38 H 6.588946 2.281077 0.000000 39 H 8.308913 4.708385 2.454778 0.000000 40 H 6.577785 6.321355 4.955820 4.301701 0.000000 41 H 4.180417 4.774906 4.295211 4.955047 2.476678 42 H 2.493514 7.494848 8.824131 10.685850 8.982473 43 H 3.218095 6.969064 8.504715 10.575884 9.575025 41 42 43 41 H 0.000000 42 H 6.643267 0.000000 43 H 7.204076 1.776959 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3249932 0.0642614 0.0618947 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.0094536233 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2862.9753325225 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ 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-94797.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= 36561243. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 373. Iteration 1 A*A^-1 deviation from orthogonality is 2.35D-15 for 3150 2959. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 373. Iteration 1 A^-1*A deviation from orthogonality is 2.07D-15 for 2655 2496. Error on total polarization charges = 0.00838 SCF Done: E(RwB97XD) = -1754.31092692 A.U. after 2 cycles NFock= 2 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 0.000001611 -0.000000297 0.000000121 2 9 -0.000000203 -0.000002433 -0.000000154 3 9 -0.000001313 0.000001083 -0.000000077 4 8 0.000001448 0.000000562 0.000000134 5 1 0.000001642 0.000000617 0.000000160 6 7 0.000000306 0.000001866 0.000000103 7 7 0.000001351 0.000001259 0.000000163 8 7 0.000000538 0.000001740 0.000000187 9 7 0.000000007 0.000000017 0.000000006 10 7 -0.000001586 -0.000001449 -0.000000324 11 6 0.000001129 0.000001327 0.000000189 12 6 -0.000000084 0.000002094 0.000000136 13 6 0.000000383 0.000001814 0.000000142 14 6 0.000000554 0.000000957 0.000000082 15 6 -0.000000299 -0.000000055 -0.000000055 16 6 0.000000158 -0.000000879 -0.000000031 17 6 -0.000000404 -0.000001582 -0.000000135 18 6 -0.000001555 -0.000001387 -0.000000165 19 6 -0.000001886 -0.000000320 -0.000000180 20 6 -0.000001036 0.000000088 -0.000000011 21 6 0.000000010 0.000000608 0.000000047 22 6 0.000000504 0.000000131 0.000000012 23 6 0.000001394 -0.000000686 0.000000058 24 6 0.000000480 -0.000000440 0.000000045 25 6 0.000000044 -0.000000668 -0.000000010 26 6 0.000000637 -0.000000980 -0.000000063 27 6 0.000000164 -0.000001376 -0.000000113 28 6 -0.000000774 -0.000001091 -0.000000276 29 6 -0.000001299 -0.000000595 -0.000000307 30 6 -0.000000936 -0.000000559 -0.000000142 31 6 -0.000001403 -0.000001046 0.000000264 32 1 0.000001647 0.000001063 0.000000192 33 1 -0.000000695 0.000002436 0.000000095 34 1 0.000000868 -0.000000969 -0.000000009 35 1 -0.000001894 -0.000001969 -0.000000265 36 1 -0.000000503 0.000001097 0.000000025 37 1 0.000001923 -0.000001039 0.000000086 38 1 0.000001348 -0.000001039 0.000000058 39 1 0.000000562 -0.000001424 0.000000007 40 1 -0.000002117 -0.000000590 -0.000000185 41 1 -0.000001336 -0.000000266 -0.000000118 42 1 -0.000000304 0.000002086 0.000000104 43 1 0.000000921 0.000002294 0.000000204 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002436 RMS 0.000000969 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000373 RMS 0.000000050 Search for a local minimum. Step number 130 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 130 DE= -3.46D-11 DEPred=-1.27D-11 R= 2.72D+00 Trust test= 2.72D+00 RLast= 1.97D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 0 0 -1 -1 ITU= 0 -1 -1 0 -1 0 0 0 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 -1 ITU= -1 0 0 0 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 -1 0 0 -1 ITU= 0 -1 -1 0 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 ITU= 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 -1 -1 0 Eigenvalues --- 0.00221 0.00268 0.00364 0.00982 0.01164 Eigenvalues --- 0.01276 0.01558 0.01590 0.01688 0.01818 Eigenvalues --- 0.01867 0.01975 0.01990 0.02057 0.02102 Eigenvalues --- 0.02117 0.02144 0.02158 0.02165 0.02198 Eigenvalues --- 0.02212 0.02226 0.02257 0.02274 0.02391 Eigenvalues --- 0.02466 0.02530 0.02553 0.02601 0.02808 Eigenvalues --- 0.03241 0.03550 0.05079 0.05411 0.05500 Eigenvalues --- 0.05827 0.06322 0.06630 0.07126 0.07309 Eigenvalues --- 0.07927 0.08263 0.09242 0.10426 0.12347 Eigenvalues --- 0.13162 0.15153 0.15855 0.15914 0.15969 Eigenvalues --- 0.15994 0.16002 0.16010 0.16038 0.16131 Eigenvalues --- 0.16734 0.17801 0.19288 0.20636 0.20838 Eigenvalues --- 0.22017 0.22683 0.22863 0.22987 0.23846 Eigenvalues --- 0.24036 0.24290 0.24661 0.24779 0.25018 Eigenvalues --- 0.25125 0.25535 0.25858 0.26033 0.28261 Eigenvalues --- 0.29539 0.30095 0.30459 0.30981 0.32474 Eigenvalues --- 0.33237 0.34041 0.34414 0.34843 0.35014 Eigenvalues --- 0.35158 0.35204 0.35291 0.35391 0.35418 Eigenvalues --- 0.35447 0.35474 0.35625 0.35705 0.35792 Eigenvalues --- 0.36005 0.36223 0.36906 0.40672 0.42211 Eigenvalues --- 0.42425 0.42616 0.44231 0.45842 0.46643 Eigenvalues --- 0.46832 0.47933 0.48364 0.49100 0.50498 Eigenvalues --- 0.51287 0.51421 0.52036 0.52742 0.53523 Eigenvalues --- 0.55032 0.56215 0.56862 0.58200 0.61259 Eigenvalues --- 0.64732 0.68179 1.28582 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 130 129 128 127 126 125 124 123 122 121 RFO step: Lambda=-3.92538775D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.74312 0.25688 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000768 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29304 0.00000 0.00000 0.00000 0.00000 3.29304 R2 3.24018 0.00000 -0.00000 -0.00000 -0.00000 3.24018 R3 2.53678 0.00000 -0.00000 -0.00000 -0.00000 2.53678 R4 2.55221 0.00000 0.00000 0.00000 0.00000 2.55221 R5 1.84800 0.00000 0.00000 -0.00000 -0.00000 1.84800 R6 2.60080 0.00000 -0.00000 -0.00000 -0.00000 2.60080 R7 2.55997 0.00000 0.00000 0.00000 0.00000 2.55997 R8 2.49910 0.00000 -0.00000 -0.00000 -0.00000 2.49910 R9 2.55995 0.00000 0.00000 0.00000 0.00000 2.55995 R10 2.49648 -0.00000 -0.00000 -0.00000 -0.00000 2.49648 R11 2.53354 -0.00000 0.00000 0.00000 0.00000 2.53354 R12 2.74557 -0.00000 -0.00000 -0.00000 -0.00000 2.74557 R13 2.45942 0.00000 -0.00000 0.00000 0.00000 2.45942 R14 2.60205 0.00000 0.00000 -0.00000 0.00000 2.60205 R15 2.19169 -0.00000 -0.00000 -0.00000 -0.00000 2.19169 R16 2.04129 -0.00000 -0.00000 -0.00000 -0.00000 2.04129 R17 2.04008 -0.00000 0.00000 -0.00000 -0.00000 2.04008 R18 2.86815 -0.00000 0.00000 0.00000 0.00000 2.86815 R19 2.05300 -0.00000 -0.00000 -0.00000 -0.00000 2.05300 R20 2.06547 0.00000 0.00000 -0.00000 -0.00000 2.06547 R21 2.96815 -0.00000 0.00000 0.00000 0.00000 2.96816 R22 2.77704 0.00000 0.00000 -0.00000 -0.00000 2.77703 R23 2.79643 -0.00000 0.00000 -0.00000 -0.00000 2.79643 R24 2.77796 0.00000 0.00000 -0.00000 -0.00000 2.77796 R25 2.99340 -0.00000 -0.00000 0.00000 0.00000 2.99340 R26 2.54433 0.00000 -0.00000 -0.00000 -0.00000 2.54433 R27 2.04475 -0.00000 0.00000 -0.00000 -0.00000 2.04475 R28 2.73856 0.00000 0.00000 -0.00000 0.00000 2.73856 R29 2.55135 -0.00000 -0.00000 0.00000 0.00000 2.55135 R30 2.05689 -0.00000 -0.00000 -0.00000 -0.00000 2.05689 R31 2.52421 0.00000 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0.00000 0.02182 D91 0.00885 -0.00000 0.00000 -0.00000 -0.00000 0.00885 D92 -3.12023 0.00000 0.00000 0.00000 0.00000 -3.12023 D93 3.13425 -0.00000 -0.00000 0.00000 0.00000 3.13425 D94 -0.00632 -0.00000 -0.00000 0.00000 0.00000 -0.00632 D95 -0.00689 -0.00000 -0.00000 0.00000 0.00000 -0.00689 D96 3.13573 0.00000 -0.00000 -0.00000 -0.00000 3.13573 D97 -0.00478 0.00000 0.00000 0.00000 0.00000 -0.00478 D98 -3.14010 0.00000 0.00000 0.00000 0.00000 -3.14010 D99 3.12450 0.00000 -0.00000 -0.00000 -0.00000 3.12450 D100 -0.01082 -0.00000 -0.00000 -0.00000 -0.00000 -0.01082 D101 -0.00135 -0.00000 -0.00000 0.00000 0.00000 -0.00135 D102 -3.13954 -0.00000 -0.00000 0.00000 0.00000 -3.13954 D103 3.13399 -0.00000 -0.00000 -0.00000 -0.00000 3.13399 D104 -0.00420 -0.00000 -0.00000 0.00000 0.00000 -0.00420 D105 0.00328 -0.00000 0.00000 -0.00000 -0.00000 0.00328 D106 -3.14003 -0.00000 0.00000 0.00000 0.00000 -3.14003 D107 3.14146 -0.00000 -0.00000 -0.00000 -0.00000 3.14146 D108 -0.00185 -0.00000 -0.00000 -0.00000 -0.00000 -0.00185 D109 0.00090 0.00000 0.00000 -0.00000 0.00000 0.00090 D110 3.14146 -0.00000 0.00000 0.00000 0.00000 3.14146 D111 -3.13897 0.00000 0.00000 -0.00000 -0.00000 -3.13897 D112 0.00159 -0.00000 0.00000 -0.00000 -0.00000 0.00159 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 0.000008 0.000004 NO Predicted change in Energy=-6.482977D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.698681 5.255592 7.297046 2 9 0 -1.098348 8.020923 3.889316 3 9 0 3.916416 9.708267 4.006337 4 8 0 3.114780 5.639109 4.848431 5 1 0 3.293407 5.419489 3.912385 6 7 0 5.245543 7.458527 0.932333 7 7 0 4.379145 6.033999 2.446592 8 7 0 4.970313 7.082071 3.068838 9 7 0 2.057563 7.509873 8.469820 10 7 0 -0.507784 9.397716 15.390438 11 6 0 4.568098 6.309406 1.168429 12 6 0 5.475821 7.918179 2.150778 13 6 0 4.955350 7.170340 4.518971 14 6 0 3.553396 6.928320 5.047688 15 6 0 2.441497 8.032683 4.942348 16 6 0 1.081363 7.560713 4.600131 17 6 0 0.136011 8.437717 4.212883 18 6 0 0.376406 9.857432 4.376441 19 6 0 1.664990 10.258651 4.339141 20 6 0 2.680483 9.398550 4.454202 21 6 0 3.101108 7.551013 6.299586 22 6 0 2.320491 6.882245 7.360419 23 6 0 1.044255 5.475795 8.866503 24 6 0 1.333894 6.725474 9.339876 25 6 0 0.939468 7.282814 10.648338 26 6 0 0.403426 6.470787 11.655548 27 6 0 0.027355 7.009764 12.875254 28 6 0 0.189711 8.380496 13.107015 29 6 0 0.730801 9.201259 12.111618 30 6 0 1.101331 8.651358 10.894462 31 6 0 -0.196032 8.943299 14.369933 32 1 0 4.204372 5.657435 0.387740 33 1 0 5.989661 8.831459 2.410289 34 1 0 0.851254 6.506434 4.679776 35 1 0 -0.454195 10.488497 4.687243 36 1 0 3.741258 8.326359 6.707729 37 1 0 0.481679 4.685452 9.341298 38 1 0 0.286234 5.404468 11.497253 39 1 0 -0.385482 6.374017 13.650090 40 1 0 0.857143 10.262476 12.293476 41 1 0 1.520901 9.280584 10.118792 42 1 0 5.341400 8.145019 4.803976 43 1 0 5.601837 6.391934 4.932238 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.204138 0.000000 3 F 5.964346 5.292323 0.000000 4 O 2.854494 4.933902 4.231996 0.000000 5 H 3.745122 5.104460 4.334811 0.977917 0.000000 6 N 7.612011 7.021751 4.034528 4.815211 4.104780 7 N 5.596222 6.002687 4.018354 2.742879 1.924837 8 N 5.649543 6.195424 2.981024 2.948236 2.507542 9 N 2.566316 5.585872 5.311398 4.210929 5.164032 10 N 9.355677 11.598282 12.217518 11.763674 12.728749 11 C 6.848651 6.514686 4.475564 4.012960 3.153742 12 C 6.916663 6.800939 3.013181 4.248059 3.756281 13 C 4.689333 6.145504 2.789847 2.416798 2.489072 14 C 3.361189 4.916740 2.990703 1.376282 1.906063 15 C 3.715994 3.693172 2.420554 2.488238 2.935193 16 C 3.601112 2.338417 3.605843 2.808736 3.154516 17 C 4.698928 1.342407 3.993548 4.136326 4.378259 18 C 5.608501 2.405194 3.562429 5.051309 5.331003 19 C 5.812136 3.584105 2.341495 4.868412 5.123607 20 C 5.119550 4.061591 1.350569 3.804921 4.062286 21 C 2.868917 4.864735 3.252300 2.400295 3.206104 22 C 1.742603 5.003360 4.667252 2.913137 3.869775 23 C 1.714631 5.986720 7.055801 4.523123 5.441060 24 C 2.542986 6.107585 6.634237 4.952254 5.916329 25 C 3.989636 7.098020 7.672106 6.408796 7.374691 26 C 4.706477 8.060559 9.018470 7.374277 8.331493 27 C 6.081682 9.112449 10.053079 8.708661 9.671043 28 C 6.767404 9.314203 9.923388 9.180166 10.146019 29 C 6.299618 8.505600 8.723576 8.433633 9.385955 30 C 4.982917 7.369404 7.515851 7.048554 7.999973 31 C 8.198466 10.559749 11.175935 10.608400 11.573838 32 H 7.360603 6.779820 5.439339 4.591875 3.648233 33 H 7.421571 7.285902 2.759440 4.939694 4.600828 34 H 3.022059 2.592191 4.483355 2.429865 2.781088 35 H 6.231311 2.672179 4.491618 6.023298 6.351360 36 H 3.734840 5.608791 3.039386 3.327278 4.057637 37 H 2.446451 6.583766 8.092459 5.294199 6.157737 38 H 4.433837 8.163554 9.370951 7.229285 8.159261 39 H 6.779070 9.924374 11.073640 9.500586 10.453145 40 H 7.123299 8.915066 8.851156 9.049925 9.981612 41 H 4.918783 6.874125 6.579020 6.601326 7.521258 42 H 5.275755 6.505564 2.260653 3.352522 3.523879 43 H 4.703000 6.973792 3.833536 2.599851 2.704551 6 7 8 9 10 6 N 0.000000 7 N 2.252311 0.000000 8 N 2.186807 1.354668 0.000000 9 N 8.184104 6.621723 6.151238 0.000000 10 N 15.681136 14.238673 13.681871 7.618393 0.000000 11 C 1.354677 1.321081 2.090537 7.813720 15.413234 12 C 1.322467 2.200077 1.340690 7.195936 14.604149 13 C 3.609881 2.432702 1.452894 4.911380 12.369148 14 C 4.481142 2.871824 2.438676 3.779776 11.382600 15 C 4.926718 3.738718 3.287645 3.586614 10.941854 16 C 5.550097 4.224209 4.206885 3.991246 11.060321 17 C 6.150459 5.186697 5.149475 4.761803 11.237162 18 C 6.428462 5.862156 5.524168 5.009299 11.058991 19 C 5.680440 5.366196 4.757046 4.977188 11.295721 20 C 4.769359 4.270380 3.539580 4.481106 11.391501 21 C 5.780533 4.333621 3.761856 2.408443 9.953794 22 C 7.085783 5.394745 5.047688 1.301468 8.877383 23 C 9.194188 7.255917 7.183799 2.306865 7.768657 24 C 9.301889 7.567632 7.257866 1.376944 6.866000 25 C 10.628919 8.981066 8.587015 2.459194 5.390256 26 C 11.807161 10.040019 9.744830 3.736941 4.831835 27 C 13.040868 11.342273 10.981978 4.876443 3.509251 28 C 13.214929 11.691964 11.193974 5.074488 2.595238 29 C 12.181808 10.805308 10.209618 4.228922 3.510463 30 C 10.855476 9.431921 8.869728 2.845392 4.833229 31 C 14.573413 13.098180 12.564634 6.476475 1.159791 32 H 2.150476 2.100290 3.131221 8.565065 16.164006 33 H 2.150119 3.228136 2.129111 7.343425 14.526586 34 H 5.853169 4.201942 4.460171 4.102013 11.176976 35 H 7.467736 6.944367 6.606682 5.430379 10.758767 36 H 6.030855 4.880482 4.037370 2.570300 9.725821 37 H 10.054603 8.034040 8.076842 3.349663 7.731530 38 H 11.850377 9.953024 9.787396 4.090928 5.633240 39 H 13.950840 12.179312 11.880605 5.838993 3.490920 40 H 12.497830 11.280320 10.589007 4.861910 3.493138 41 H 10.078883 8.807526 8.150690 2.478413 5.649738 42 H 3.933203 3.307507 2.068397 4.962399 12.159580 43 H 4.154974 2.793122 2.085035 5.130901 12.479428 11 12 13 14 15 11 C 0.000000 12 C 2.092157 0.000000 13 C 3.480992 2.537418 0.000000 14 C 4.057256 3.614918 1.517758 0.000000 15 C 4.662036 4.124693 2.691159 1.570680 0.000000 16 C 5.049720 5.043647 3.894451 2.590593 1.479808 17 C 5.782890 5.747675 4.992591 3.828016 2.451823 18 C 6.360041 5.892224 5.311073 4.373047 2.813283 19 C 5.837636 4.978873 4.516245 3.893485 2.433465 20 C 4.888989 3.912949 3.184985 2.686306 1.470031 21 C 5.479272 4.794442 2.598790 1.469544 1.584042 22 C 6.612158 6.178157 3.885783 2.621240 2.680526 23 C 8.507216 8.408625 6.088446 4.794680 4.887633 24 C 8.798053 8.382197 6.045988 4.836342 4.719516 25 C 10.197213 9.653534 7.328649 6.190764 5.947833 26 C 11.284955 10.870362 8.493533 7.334538 7.187511 27 C 12.576112 12.063390 9.702493 8.585475 8.354965 28 C 12.883692 12.173571 9.895973 8.853018 8.476633 29 C 11.951613 11.107648 8.922989 7.939295 7.462606 30 C 10.587679 9.804373 7.595641 6.570102 6.132411 31 C 14.279847 13.510312 11.257067 10.248053 9.831843 32 H 1.080203 3.136216 4.463174 4.873811 5.430837 33 H 3.150208 1.079563 2.876743 4.063644 4.431572 34 H 5.116963 5.456691 4.160557 2.759514 2.219742 35 H 7.420935 6.943002 6.348358 5.372669 3.805408 36 H 5.952782 4.892967 2.757002 2.178427 2.211831 37 H 9.280724 9.332500 7.031589 5.735938 5.864777 38 H 11.217748 10.982129 8.579939 7.388731 7.383729 39 H 13.428849 12.998980 10.608296 9.477517 9.304180 40 H 12.375969 11.388688 9.316626 8.419490 7.843547 41 H 9.910717 8.999266 6.899751 5.948132 5.403733 42 H 4.145440 2.666268 1.086398 2.176399 2.905375 43 H 3.904060 3.175189 1.093001 2.120648 3.560886 16 17 18 19 20 16 C 0.000000 17 C 1.346399 0.000000 18 C 2.412866 1.449183 0.000000 19 C 2.772653 2.381075 1.350117 0.000000 20 C 2.440517 2.730526 2.350615 1.335754 0.000000 21 C 2.639623 3.732609 4.054880 3.638279 2.644949 22 C 3.100798 4.135025 4.640618 4.577982 3.861020 23 C 4.748703 5.590534 6.309154 6.614985 6.126470 24 C 4.819396 5.536493 5.946565 6.131909 5.729611 25 C 6.056250 6.587445 6.803117 7.013412 6.773093 26 C 7.171223 7.702830 8.028418 8.334822 8.100380 27 C 8.360151 8.779950 8.969999 9.279134 9.146556 28 C 8.592681 8.894478 8.856586 9.087328 9.061542 29 C 7.696540 7.957813 7.771044 7.899505 7.904189 30 C 6.388153 6.754331 6.668188 6.772985 6.673002 31 C 9.949488 10.175044 10.051528 10.286415 10.334568 32 H 5.578520 6.238049 6.942841 6.575197 5.731866 33 H 5.522825 6.137556 6.035479 4.945718 3.930627 34 H 1.082034 2.111733 3.398041 3.854521 3.429475 35 H 3.307181 2.186105 1.088457 2.159849 3.326936 36 H 3.478969 4.385712 4.370506 3.695247 2.711682 37 H 5.577222 6.363932 7.170096 7.581711 7.136647 38 H 7.269932 7.892099 8.398988 8.758003 8.443322 39 H 9.244546 9.674280 9.935554 10.295076 10.154422 40 H 8.157043 8.315393 7.941952 7.995253 8.094760 41 H 5.797135 6.124387 5.883640 5.863594 5.783262 42 H 4.304751 5.247013 5.269375 4.266088 2.962121 43 H 4.680921 5.880302 6.294737 5.549957 4.219308 21 22 23 24 25 21 C 0.000000 22 C 1.477153 0.000000 23 C 3.889247 2.423875 0.000000 24 C 3.612191 2.217250 1.367359 0.000000 25 C 4.863771 3.588605 2.539928 1.475897 0.000000 26 C 6.093497 4.721500 3.029760 2.508580 1.400429 27 C 7.278758 5.973954 4.411035 3.779783 2.421912 28 C 7.450193 6.309385 5.210516 4.270783 2.795019 29 C 6.490099 5.520764 4.950567 3.765075 2.421810 30 C 5.130571 4.135888 3.768299 2.485931 1.399889 31 C 8.828369 7.727490 6.621906 5.706215 4.230465 32 H 6.304978 7.325806 9.050346 9.461559 10.889506 33 H 5.010978 6.462664 8.797739 8.609908 9.786123 34 H 2.962562 3.079893 4.316034 4.690144 6.019492 35 H 4.885554 5.277291 6.696174 6.245366 6.910381 36 H 1.085143 2.128391 4.478822 3.909786 4.946454 37 H 4.932025 3.482960 1.080076 2.210874 2.943504 38 H 6.288634 4.841014 2.738710 2.738051 2.162303 39 H 8.220191 6.865897 5.072835 4.653786 3.404691 40 H 6.950836 6.156492 5.889946 4.632648 3.404650 41 H 4.480492 3.741657 4.033837 2.677736 2.146991 42 H 2.758369 4.154021 6.488015 6.216880 7.367290 43 H 3.076808 4.111411 6.090098 6.144416 7.430016 26 27 28 29 30 26 C 0.000000 27 C 1.385499 0.000000 28 C 2.408199 1.399636 0.000000 29 C 2.787589 2.425000 1.399016 0.000000 30 C 2.412719 2.787793 2.408279 1.386057 0.000000 31 C 3.720289 2.454083 1.435446 2.454699 3.721193 32 H 11.919406 13.236853 13.612954 12.730817 11.357097 33 H 11.056835 12.181262 12.176318 11.041202 9.793334 34 H 6.990223 8.252152 8.658413 7.906256 6.579177 35 H 8.089177 8.909377 8.703496 7.627749 6.657650 36 H 6.250214 7.318802 7.318967 6.247425 4.960199 37 H 2.923917 4.254136 5.283864 5.303701 4.304032 38 H 1.084356 2.131403 3.384877 3.871784 3.401476 39 H 2.147077 1.083965 2.156788 3.406799 3.871741 40 H 3.871656 3.406927 2.156191 1.084074 2.147689 41 H 3.391951 3.871096 3.392890 2.145205 1.083341 42 H 8.609917 9.730026 9.774242 8.704878 7.438319 43 H 8.498975 9.723582 10.003622 9.119364 7.804336 31 32 33 34 35 31 C 0.000000 32 H 15.022056 0.000000 33 H 13.465080 4.165620 0.000000 34 H 10.046605 5.512329 6.079436 0.000000 35 H 9.808607 7.970391 7.032324 4.190594 0.000000 36 H 8.636679 6.876038 4.876313 3.972008 5.134105 37 H 6.623874 9.745225 9.775793 5.018202 7.497428 38 H 4.583470 11.782915 11.262604 6.929038 8.530641 39 H 2.674934 14.052409 13.153501 9.056136 9.862368 40 H 2.676020 13.196851 11.227997 8.489777 7.721753 41 H 4.597153 10.724813 8.921466 6.142250 5.904387 42 H 11.081874 5.194617 2.573165 4.781402 6.252555 43 H 11.366390 4.810911 3.530144 4.758664 7.315557 36 37 38 39 40 36 H 0.000000 37 H 5.551284 0.000000 38 H 6.588944 2.281079 0.000000 39 H 8.308911 4.708387 2.454778 0.000000 40 H 6.577783 6.321354 4.955820 4.301701 0.000000 41 H 4.180416 4.774905 4.295211 4.955047 2.476678 42 H 2.493515 7.494851 8.824130 10.685848 8.982471 43 H 3.218093 6.969068 8.504713 10.575880 9.575021 41 42 43 41 H 0.000000 42 H 6.643267 0.000000 43 H 7.204074 1.776959 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3249929 0.0642614 0.0618947 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.0092920401 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2862.9751709435 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ 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-94797.chk" B after Tr= -0.000013 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= 36561243. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 381. Iteration 1 A*A^-1 deviation from orthogonality is 2.78D-15 for 1876 1314. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 3019. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3142 1149. Error on total polarization charges = 0.00838 SCF Done: E(RwB97XD) = -1754.31092692 A.U. after 4 cycles NFock= 4 Conv=0.28D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001621 -0.000000285 0.000000082 2 9 -0.000000172 -0.000002459 -0.000000186 3 9 -0.000001365 0.000001073 -0.000000012 4 8 0.000001432 0.000000493 0.000000182 5 1 0.000001647 0.000000628 0.000000153 6 7 0.000000397 0.000001757 0.000000118 7 7 0.000001256 0.000001324 0.000000232 8 7 0.000000461 0.000001684 0.000000113 9 7 0.000000001 0.000000041 0.000000069 10 7 -0.000001642 -0.000001388 -0.000000164 11 6 0.000001155 0.000001431 0.000000150 12 6 -0.000000038 0.000002084 0.000000160 13 6 0.000000396 0.000001800 0.000000161 14 6 0.000000613 0.000001007 0.000000099 15 6 -0.000000243 -0.000000032 0.000000032 16 6 0.000000132 -0.000000901 -0.000000040 17 6 -0.000000498 -0.000001480 -0.000000124 18 6 -0.000001435 -0.000001407 -0.000000218 19 6 -0.000001813 -0.000000556 -0.000000158 20 6 -0.000001123 0.000000344 -0.000000113 21 6 0.000000005 0.000000587 0.000000026 22 6 0.000000448 0.000000079 0.000000025 23 6 0.000001371 -0.000000655 0.000000078 24 6 0.000000521 -0.000000473 -0.000000032 25 6 0.000000054 -0.000000661 -0.000000030 26 6 0.000000550 -0.000000950 0.000000022 27 6 0.000000154 -0.000001031 -0.000000052 28 6 -0.000000845 -0.000001009 -0.000000066 29 6 -0.000001385 -0.000000812 -0.000000019 30 6 -0.000000902 -0.000000492 -0.000000077 31 6 -0.000001153 -0.000001351 -0.000000414 32 1 0.000001617 0.000001073 0.000000188 33 1 -0.000000674 0.000002427 0.000000069 34 1 0.000000839 -0.000001053 0.000000008 35 1 -0.000001922 -0.000001943 -0.000000283 36 1 -0.000000500 0.000001118 0.000000017 37 1 0.000001928 -0.000001040 0.000000078 38 1 0.000001315 -0.000001069 0.000000021 39 1 0.000000555 -0.000001404 -0.000000062 40 1 -0.000002078 -0.000000641 -0.000000206 41 1 -0.000001301 -0.000000275 -0.000000124 42 1 -0.000000284 0.000002117 0.000000097 43 1 0.000000908 0.000002301 0.000000200 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002459 RMS 0.000000964 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 0.000000037 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= 9.09D-13 DEPred=-6.48D-12 R=-1.40D-01 Trust test=-1.40D-01 RLast= 4.61D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 0 0 -1 ITU= -1 0 -1 -1 0 -1 0 0 0 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 ITU= -1 -1 0 0 0 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 -1 0 0 ITU= -1 0 -1 -1 0 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 ITU= 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 -1 -1 Eigenvalues --- 0.00221 0.00268 0.00364 0.00982 0.01164 Eigenvalues --- 0.01276 0.01558 0.01590 0.01688 0.01818 Eigenvalues --- 0.01867 0.01975 0.01990 0.02057 0.02102 Eigenvalues --- 0.02117 0.02144 0.02158 0.02165 0.02198 Eigenvalues --- 0.02212 0.02226 0.02257 0.02274 0.02391 Eigenvalues --- 0.02466 0.02530 0.02553 0.02601 0.02808 Eigenvalues --- 0.03241 0.03550 0.05079 0.05411 0.05500 Eigenvalues --- 0.05827 0.06322 0.06630 0.07126 0.07309 Eigenvalues --- 0.07927 0.08263 0.09242 0.10426 0.12347 Eigenvalues --- 0.13162 0.15153 0.15855 0.15914 0.15969 Eigenvalues --- 0.15994 0.16002 0.16010 0.16038 0.16131 Eigenvalues --- 0.16734 0.17801 0.19288 0.20636 0.20838 Eigenvalues --- 0.22017 0.22683 0.22863 0.22987 0.23846 Eigenvalues --- 0.24036 0.24290 0.24661 0.24779 0.25018 Eigenvalues --- 0.25125 0.25535 0.25858 0.26033 0.28261 Eigenvalues --- 0.29539 0.30095 0.30459 0.30981 0.32474 Eigenvalues --- 0.33237 0.34041 0.34414 0.34843 0.35014 Eigenvalues --- 0.35158 0.35204 0.35291 0.35391 0.35418 Eigenvalues --- 0.35447 0.35474 0.35625 0.35705 0.35792 Eigenvalues --- 0.36005 0.36223 0.36906 0.40672 0.42211 Eigenvalues --- 0.42425 0.42616 0.44231 0.45842 0.46643 Eigenvalues --- 0.46832 0.47933 0.48364 0.49100 0.50498 Eigenvalues --- 0.51287 0.51421 0.52036 0.52742 0.53523 Eigenvalues --- 0.55032 0.56215 0.56862 0.58200 0.61259 Eigenvalues --- 0.64732 0.68179 1.28582 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 131 130 129 128 127 126 125 124 123 122 RFO step: Lambda=-2.94639047D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.21486818D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004006 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29304 -0.00000 0.00000 -0.00000 -0.00000 3.29304 R2 3.24018 0.00000 0.00000 0.00000 0.00000 3.24018 R3 2.53678 0.00000 0.00000 0.00000 0.00000 2.53678 R4 2.55221 -0.00000 0.00000 -0.00000 -0.00000 2.55221 R5 1.84800 0.00000 0.00000 -0.00000 -0.00000 1.84800 R6 2.60080 0.00000 0.00000 0.00000 0.00000 2.60080 R7 2.55997 -0.00000 0.00000 -0.00000 -0.00000 2.55997 R8 2.49910 0.00000 0.00000 0.00000 0.00000 2.49910 R9 2.55995 -0.00000 0.00000 -0.00000 -0.00000 2.55995 R10 2.49648 0.00000 0.00000 0.00000 0.00000 2.49648 R11 2.53354 0.00000 0.00000 0.00000 0.00000 2.53354 R12 2.74557 0.00000 0.00000 0.00000 0.00000 2.74557 R13 2.45942 0.00000 0.00000 0.00000 0.00000 2.45942 R14 2.60205 -0.00000 0.00000 -0.00000 -0.00000 2.60205 R15 2.19169 0.00000 0.00000 0.00000 0.00000 2.19169 R16 2.04129 0.00000 0.00000 -0.00000 -0.00000 2.04129 R17 2.04008 -0.00000 0.00000 -0.00000 -0.00000 2.04008 R18 2.86815 -0.00000 0.00000 -0.00000 -0.00000 2.86815 R19 2.05300 0.00000 0.00000 -0.00000 -0.00000 2.05300 R20 2.06547 -0.00000 0.00000 -0.00000 -0.00000 2.06547 R21 2.96816 -0.00000 0.00000 -0.00000 -0.00000 2.96815 R22 2.77703 -0.00000 0.00000 -0.00000 -0.00000 2.77703 R23 2.79643 0.00000 0.00000 -0.00000 -0.00000 2.79643 R24 2.77796 0.00000 0.00000 0.00000 0.00000 2.77796 R25 2.99340 0.00000 0.00000 0.00000 0.00000 2.99341 R26 2.54433 0.00000 0.00000 0.00000 0.00000 2.54433 R27 2.04475 0.00000 0.00000 -0.00000 -0.00000 2.04475 R28 2.73856 -0.00000 0.00000 -0.00000 -0.00000 2.73856 R29 2.55135 -0.00000 0.00000 0.00000 0.00000 2.55135 R30 2.05689 -0.00000 0.00000 0.00000 0.00000 2.05689 R31 2.52421 -0.00000 0.00000 0.00000 0.00000 2.52421 R32 2.79142 -0.00000 0.00000 -0.00000 -0.00000 2.79141 R33 2.05062 0.00000 0.00000 -0.00000 -0.00000 2.05062 R34 2.58393 -0.00000 0.00000 0.00000 0.00000 2.58393 R35 2.04105 -0.00000 0.00000 -0.00000 -0.00000 2.04105 R36 2.78904 0.00000 0.00000 0.00000 0.00000 2.78904 R37 2.64643 -0.00000 0.00000 0.00000 0.00000 2.64643 R38 2.64541 0.00000 0.00000 0.00000 0.00000 2.64541 R39 2.61821 -0.00000 0.00000 -0.00000 -0.00000 2.61821 R40 2.04914 0.00000 0.00000 -0.00000 -0.00000 2.04914 R41 2.64493 -0.00000 0.00000 -0.00000 -0.00000 2.64493 R42 2.04840 -0.00000 0.00000 -0.00000 -0.00000 2.04840 R43 2.64376 -0.00000 0.00000 -0.00000 -0.00000 2.64376 R44 2.71260 -0.00000 0.00000 -0.00000 -0.00000 2.71260 R45 2.61927 -0.00000 0.00000 -0.00000 -0.00000 2.61927 R46 2.04860 -0.00000 0.00000 -0.00000 -0.00000 2.04860 R47 2.04722 0.00000 0.00000 -0.00000 -0.00000 2.04722 A1 1.55382 -0.00000 0.00000 0.00000 0.00000 1.55382 A2 1.86579 -0.00000 0.00000 -0.00000 -0.00000 1.86579 A3 1.79398 -0.00000 0.00000 0.00000 0.00000 1.79398 A4 1.79334 -0.00000 0.00000 -0.00000 -0.00000 1.79334 A5 1.90975 0.00000 0.00000 0.00000 0.00000 1.90975 A6 2.09552 0.00000 0.00000 0.00000 0.00000 2.09552 A7 2.27767 -0.00000 0.00000 -0.00000 -0.00000 2.27767 A8 1.94989 -0.00000 0.00000 0.00000 0.00000 1.94989 A9 2.00092 0.00000 0.00000 0.00000 0.00000 2.00092 A10 2.15845 -0.00000 0.00000 0.00000 0.00000 2.15845 A11 2.12382 -0.00000 0.00000 -0.00000 -0.00000 2.12382 A12 1.92676 -0.00000 0.00000 -0.00000 -0.00000 1.92676 A13 2.21229 -0.00000 0.00000 -0.00000 -0.00000 2.21229 A14 2.14413 0.00000 0.00000 0.00000 0.00000 2.14413 A15 1.92572 0.00000 0.00000 -0.00000 -0.00000 1.92572 A16 1.88882 -0.00000 0.00000 0.00000 0.00000 1.88882 A17 1.90501 -0.00000 0.00000 0.00000 0.00000 1.90501 A18 1.96050 0.00000 0.00000 0.00000 0.00000 1.96050 A19 1.87661 -0.00000 0.00000 -0.00000 -0.00000 1.87661 A20 1.90664 0.00000 0.00000 0.00000 0.00000 1.90664 A21 1.97503 -0.00000 0.00000 -0.00000 -0.00000 1.97503 A22 2.00789 -0.00000 0.00000 -0.00000 -0.00000 2.00789 A23 2.00664 -0.00000 0.00000 -0.00000 -0.00000 2.00664 A24 2.11579 0.00000 0.00000 0.00000 0.00000 2.11579 A25 2.11004 0.00000 0.00000 0.00000 0.00000 2.11004 A26 2.02853 -0.00000 0.00000 0.00000 0.00000 2.02853 A27 2.16575 0.00000 0.00000 -0.00000 -0.00000 2.16575 A28 1.94870 -0.00000 0.00000 0.00000 0.00000 1.94870 A29 2.07590 0.00000 0.00000 0.00000 0.00000 2.07590 A30 2.09365 0.00000 0.00000 -0.00000 -0.00000 2.09364 A31 2.09915 0.00000 0.00000 -0.00000 -0.00000 2.09915 A32 2.08197 -0.00000 0.00000 0.00000 0.00000 2.08197 A33 2.10193 -0.00000 0.00000 -0.00000 -0.00000 2.10193 A34 2.10913 -0.00000 0.00000 -0.00000 -0.00000 2.10913 A35 2.07591 0.00000 0.00000 0.00000 0.00000 2.07591 A36 2.08196 -0.00000 0.00000 0.00000 0.00000 2.08196 A37 2.03346 0.00000 0.00000 0.00000 0.00000 2.03346 A38 2.06421 -0.00000 0.00000 -0.00000 -0.00000 2.06421 A39 2.16991 -0.00000 0.00000 -0.00000 -0.00000 2.16991 A40 2.13159 0.00000 0.00000 -0.00000 -0.00000 2.13159 A41 2.06231 0.00000 0.00000 -0.00000 -0.00000 2.06231 A42 2.11704 0.00000 0.00000 0.00000 0.00000 2.11704 A43 2.09820 -0.00000 0.00000 0.00000 0.00000 2.09820 A44 2.19272 0.00000 0.00000 0.00000 0.00000 2.19272 A45 2.02819 -0.00000 0.00000 -0.00000 -0.00000 2.02819 A46 2.13287 -0.00000 0.00000 0.00000 0.00000 2.13288 A47 1.92906 0.00000 0.00000 -0.00000 -0.00000 1.92906 A48 1.94456 -0.00000 0.00000 -0.00000 -0.00000 1.94456 A49 1.99223 0.00000 0.00000 -0.00000 -0.00000 1.99223 A50 2.19576 -0.00000 0.00000 0.00000 0.00000 2.19576 A51 2.09509 -0.00000 0.00000 -0.00000 -0.00000 2.09509 A52 1.93201 0.00000 0.00000 -0.00000 -0.00000 1.93201 A53 2.10273 -0.00000 0.00000 -0.00000 -0.00000 2.10273 A54 2.24839 0.00000 0.00000 0.00000 0.00000 2.24839 A55 1.99678 0.00000 0.00000 -0.00000 -0.00000 1.99678 A56 2.07776 -0.00000 0.00000 -0.00000 -0.00000 2.07776 A57 2.20861 0.00000 0.00000 0.00000 0.00000 2.20861 A58 2.11876 -0.00000 0.00000 0.00000 0.00000 2.11876 A59 2.08765 0.00000 0.00000 0.00000 0.00000 2.08765 A60 2.07678 -0.00000 0.00000 -0.00000 -0.00000 2.07678 A61 2.10771 -0.00000 0.00000 0.00000 0.00000 2.10771 A62 2.10200 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-0.00857 D4 3.12222 0.00000 0.00000 0.00000 0.00000 3.12222 D5 -0.84981 -0.00000 0.00000 -0.00001 -0.00001 -0.84982 D6 1.68635 0.00000 0.00000 -0.00001 -0.00001 1.68634 D7 2.90929 0.00000 0.00000 -0.00001 -0.00001 2.90928 D8 -0.00811 -0.00000 0.00000 -0.00000 -0.00000 -0.00811 D9 3.13417 -0.00000 0.00000 -0.00000 -0.00000 3.13417 D10 0.00724 0.00000 0.00000 0.00000 0.00000 0.00724 D11 -3.13090 -0.00000 0.00000 -0.00000 -0.00000 -3.13091 D12 -0.00063 0.00000 0.00000 0.00000 0.00000 -0.00063 D13 3.11945 0.00000 0.00000 0.00000 0.00000 3.11945 D14 0.00553 0.00000 0.00000 -0.00000 -0.00000 0.00553 D15 -3.13674 -0.00000 0.00000 -0.00000 -0.00000 -3.13674 D16 -0.00442 -0.00000 0.00000 -0.00000 -0.00000 -0.00442 D17 3.13389 0.00000 0.00000 0.00000 0.00000 3.13389 D18 -3.12152 -0.00000 0.00000 -0.00000 -0.00000 -3.12153 D19 0.01678 -0.00000 0.00000 0.00000 0.00000 0.01678 D20 -0.84183 0.00000 0.00000 0.00001 0.00001 -0.84183 D21 -2.99327 -0.00000 0.00000 0.00000 0.00000 -2.99326 D22 1.21665 0.00000 0.00000 0.00000 0.00000 1.21665 D23 2.27307 0.00000 0.00000 0.00000 0.00000 2.27308 D24 0.12164 0.00000 0.00000 0.00000 0.00000 0.12164 D25 -1.95163 0.00000 0.00000 0.00000 0.00000 -1.95163 D26 -0.00427 -0.00000 0.00000 -0.00000 -0.00000 -0.00427 D27 -3.13171 -0.00000 0.00000 -0.00000 -0.00000 -3.13171 D28 -0.00262 -0.00000 0.00000 -0.00000 -0.00000 -0.00262 D29 -3.13488 -0.00000 0.00000 -0.00000 -0.00000 -3.13488 D30 1.17193 -0.00000 0.00000 0.00000 0.00000 1.17194 D31 -1.32245 0.00000 0.00000 0.00001 0.00001 -1.32244 D32 -2.62784 -0.00000 0.00000 0.00000 0.00000 -2.62783 D33 -3.00212 0.00000 0.00000 0.00000 0.00000 -3.00211 D34 0.78669 0.00000 0.00000 0.00001 0.00001 0.78670 D35 -0.51870 -0.00000 0.00000 0.00000 0.00000 -0.51869 D36 -0.90393 0.00000 0.00000 0.00001 0.00001 -0.90392 D37 2.88487 0.00000 0.00000 0.00001 0.00001 2.88488 D38 1.57949 -0.00000 0.00000 0.00001 0.00001 1.57949 D39 -0.03445 -0.00000 0.00000 -0.00001 -0.00001 -0.03446 D40 -2.58444 -0.00000 0.00000 -0.00001 -0.00001 -2.58445 D41 2.44869 -0.00000 0.00000 -0.00001 -0.00001 2.44868 D42 -0.10131 -0.00000 0.00000 -0.00001 -0.00001 -0.10131 D43 0.07857 -0.00000 0.00000 0.00001 0.00001 0.07858 D44 2.67211 -0.00000 0.00000 0.00000 0.00000 2.67211 D45 -2.39381 0.00000 0.00000 0.00001 0.00001 -2.39380 D46 0.19973 0.00000 0.00000 0.00000 0.00000 0.19974 D47 -2.89634 0.00000 0.00000 0.00000 0.00000 -2.89633 D48 0.26215 -0.00000 0.00000 0.00000 0.00000 0.26215 D49 -0.27480 0.00000 0.00000 0.00000 0.00000 -0.27479 D50 2.88369 -0.00000 0.00000 0.00000 0.00000 2.88369 D51 2.28130 0.00000 0.00000 0.00000 0.00000 2.28130 D52 -0.84340 0.00000 0.00000 0.00000 0.00000 -0.84340 D53 0.05890 -0.00000 0.00000 -0.00000 -0.00000 0.05889 D54 3.08813 -0.00000 0.00000 -0.00000 -0.00000 3.08812 D55 -2.51433 -0.00000 0.00000 -0.00000 -0.00000 -2.51433 D56 0.51490 -0.00000 0.00000 -0.00000 -0.00000 0.51490 D57 1.21946 -0.00000 0.00000 -0.00001 -0.00001 1.21945 D58 -2.03450 -0.00000 0.00000 -0.00001 -0.00001 -2.03451 D59 -0.22433 -0.00000 0.00000 -0.00000 -0.00000 -0.22433 D60 -2.56577 -0.00000 0.00000 -0.00000 -0.00000 -2.56577 D61 2.28270 -0.00000 0.00000 0.00000 0.00000 2.28271 D62 -0.05874 -0.00000 0.00000 0.00000 0.00000 -0.05874 D63 3.13203 -0.00000 0.00000 -0.00000 -0.00000 3.13203 D64 -0.20393 -0.00000 0.00000 -0.00000 -0.00000 -0.20394 D65 -0.02665 -0.00000 0.00000 0.00000 0.00000 -0.02665 D66 2.92057 0.00000 0.00000 0.00000 0.00000 2.92057 D67 -2.83768 0.00000 0.00000 0.00000 0.00000 -2.83768 D68 0.48450 0.00000 0.00000 -0.00000 -0.00000 0.48450 D69 0.49456 -0.00000 0.00000 -0.00000 -0.00000 0.49456 D70 -2.46644 -0.00000 0.00000 -0.00000 -0.00000 -2.46644 D71 -0.25982 0.00000 0.00000 0.00000 0.00000 -0.25981 D72 2.68904 0.00000 0.00000 0.00000 0.00000 2.68904 D73 2.77081 -0.00000 0.00000 0.00000 0.00000 2.77082 D74 -0.25483 -0.00000 0.00000 0.00000 0.00000 -0.25483 D75 -0.06910 -0.00000 0.00000 -0.00004 -0.00004 -0.06914 D76 3.05657 -0.00000 0.00000 -0.00004 -0.00004 3.05653 D77 1.26328 -0.00000 0.00000 -0.00004 -0.00004 1.26324 D78 -1.89424 -0.00000 0.00000 -0.00003 -0.00003 -1.89428 D79 -2.68462 -0.00000 0.00000 -0.00004 -0.00004 -2.68466 D80 0.44104 -0.00000 0.00000 -0.00003 -0.00003 0.44101 D81 0.00825 0.00000 0.00000 0.00000 0.00000 0.00825 D82 3.13969 0.00000 0.00000 0.00000 0.00000 3.13969 D83 -3.12139 -0.00000 0.00000 -0.00000 -0.00000 -3.12139 D84 0.01005 0.00000 0.00000 -0.00000 -0.00000 0.01005 D85 -2.95308 -0.00000 0.00000 -0.00002 -0.00002 -2.95310 D86 0.18898 -0.00000 0.00000 -0.00002 -0.00002 0.18896 D87 0.19909 -0.00000 0.00000 -0.00002 -0.00002 0.19907 D88 -2.94203 -0.00000 0.00000 -0.00002 -0.00002 -2.94206 D89 -3.13228 -0.00000 0.00000 -0.00000 -0.00000 -3.13228 D90 0.02182 -0.00000 0.00000 -0.00000 -0.00000 0.02182 D91 0.00885 -0.00000 0.00000 -0.00000 -0.00000 0.00885 D92 -3.12023 -0.00000 0.00000 -0.00000 -0.00000 -3.12023 D93 3.13425 0.00000 0.00000 0.00000 0.00000 3.13425 D94 -0.00632 0.00000 0.00000 0.00000 0.00000 -0.00632 D95 -0.00689 0.00000 0.00000 0.00000 0.00000 -0.00689 D96 3.13573 -0.00000 0.00000 0.00000 0.00000 3.13573 D97 -0.00478 -0.00000 0.00000 0.00000 0.00000 -0.00478 D98 -3.14010 -0.00000 0.00000 -0.00000 -0.00000 -3.14010 D99 3.12450 -0.00000 0.00000 0.00000 0.00000 3.12451 D100 -0.01082 0.00000 0.00000 0.00000 0.00000 -0.01082 D101 -0.00135 0.00000 0.00000 0.00000 0.00000 -0.00135 D102 -3.13954 0.00000 0.00000 0.00000 0.00000 -3.13954 D103 3.13399 0.00000 0.00000 0.00000 0.00000 3.13399 D104 -0.00420 0.00000 0.00000 0.00000 0.00000 -0.00420 D105 0.00328 0.00000 0.00000 -0.00000 -0.00000 0.00328 D106 -3.14003 0.00000 0.00000 -0.00000 -0.00000 -3.14003 D107 3.14146 -0.00000 0.00000 -0.00000 -0.00000 3.14146 D108 -0.00185 -0.00000 0.00000 -0.00000 -0.00000 -0.00185 D109 0.00090 -0.00000 0.00000 -0.00000 -0.00000 0.00090 D110 3.14146 0.00000 0.00000 -0.00000 -0.00000 3.14146 D111 -3.13897 -0.00000 0.00000 -0.00000 -0.00000 -3.13897 D112 0.00159 0.00000 0.00000 -0.00000 -0.00000 0.00159 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000186 0.000006 NO RMS Displacement 0.000040 0.000004 NO Predicted change in Energy=-1.599384D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.698632 5.255615 7.297031 2 9 0 -1.098346 8.020879 3.889237 3 9 0 3.916400 9.708274 4.006340 4 8 0 3.114786 5.639114 4.848445 5 1 0 3.293420 5.419490 3.912401 6 7 0 5.245568 7.458527 0.932352 7 7 0 4.379160 6.034006 2.446611 8 7 0 4.970322 7.082082 3.068857 9 7 0 2.057550 7.509882 8.469823 10 7 0 -0.507713 9.397694 15.390480 11 6 0 4.568124 6.309407 1.168448 12 6 0 5.475835 7.918187 2.150797 13 6 0 4.955346 7.170358 4.518990 14 6 0 3.553389 6.928330 5.047695 15 6 0 2.441480 8.032681 4.942332 16 6 0 1.081357 7.560695 4.600096 17 6 0 0.136003 8.437688 4.212824 18 6 0 0.376381 9.857406 4.376376 19 6 0 1.664962 10.258638 4.339097 20 6 0 2.680461 9.398547 4.454182 21 6 0 3.101080 7.551029 6.299582 22 6 0 2.320463 6.882260 7.360415 23 6 0 1.044217 5.475813 8.866493 24 6 0 1.333875 6.725485 9.339876 25 6 0 0.939467 7.282818 10.648346 26 6 0 0.403397 6.470793 11.655543 27 6 0 0.027343 7.009764 12.875257 28 6 0 0.189746 8.380487 13.107040 29 6 0 0.730863 9.201247 12.111656 30 6 0 1.101374 8.651353 10.894491 31 6 0 -0.195978 8.943282 14.369967 32 1 0 4.204405 5.657432 0.387759 33 1 0 5.989672 8.831468 2.410308 34 1 0 0.851256 6.506414 4.679743 35 1 0 -0.454232 10.488464 4.687157 36 1 0 3.741216 8.326387 6.707726 37 1 0 0.481635 4.685473 9.341285 38 1 0 0.286167 5.404481 11.497232 39 1 0 -0.385516 6.374019 13.650084 40 1 0 0.857241 10.262457 12.293530 41 1 0 1.520966 9.280577 10.118832 42 1 0 5.341389 8.145040 4.803993 43 1 0 5.601834 6.391957 4.932266 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.204116 0.000000 3 F 5.964336 5.292324 0.000000 4 O 2.854494 4.933900 4.231996 0.000000 5 H 3.745120 5.104446 4.334812 0.977917 0.000000 6 N 7.612011 7.021728 4.034532 4.815213 4.104783 7 N 5.596221 6.002658 4.018351 2.742879 1.924838 8 N 5.649547 6.195409 2.981025 2.948237 2.507544 9 N 2.566316 5.585925 5.311396 4.210927 5.164030 10 N 9.355677 11.598407 12.217523 11.763670 12.728747 11 C 6.848648 6.514654 4.475564 4.012961 3.153744 12 C 6.916666 6.800925 3.013186 4.248062 3.756284 13 C 4.689343 6.145499 2.789846 2.416797 2.489073 14 C 3.361192 4.916740 2.990700 1.376282 1.906063 15 C 3.715982 3.693171 2.420554 2.488237 2.935188 16 C 3.601094 2.338417 3.605844 2.808734 3.154506 17 C 4.698907 1.342407 3.993548 4.136325 4.378248 18 C 5.608480 2.405194 3.562429 5.051307 5.330993 19 C 5.812120 3.584105 2.341495 4.868411 5.123602 20 C 5.119537 4.061591 1.350569 3.804921 4.062283 21 C 2.868918 4.864740 3.252293 2.400294 3.206102 22 C 1.742603 5.003377 4.667246 2.913135 3.869773 23 C 1.714631 5.986736 7.055795 4.523123 5.441058 24 C 2.542986 6.107635 6.634235 4.952252 5.916327 25 C 3.989636 7.098096 7.672106 6.408794 7.374690 26 C 4.706477 8.060614 9.018469 7.374274 8.331490 27 C 6.081682 9.112523 10.053080 8.708657 9.671040 28 C 6.767405 9.314311 9.923392 9.180163 10.146018 29 C 6.299619 8.505730 8.723582 8.433631 9.385956 30 C 4.982918 7.369522 7.515855 7.048553 7.999974 31 C 8.198467 10.559867 11.175939 10.608396 11.573836 32 H 7.360597 6.779779 5.439338 4.591876 3.648234 33 H 7.421577 7.285896 2.759450 4.939697 4.600831 34 H 3.022042 2.592190 4.483356 2.429864 2.781076 35 H 6.231290 2.672178 4.491618 6.023297 6.351350 36 H 3.734845 5.608794 3.039373 3.327278 4.057636 37 H 2.446451 6.583776 8.092452 5.294198 6.157735 38 H 4.433837 8.163577 9.370949 7.229281 8.159256 39 H 6.779069 9.924434 11.073641 9.500581 10.453141 40 H 7.123300 8.915219 8.851163 9.049923 9.981614 41 H 4.918784 6.874262 6.579026 6.601326 7.521261 42 H 5.275764 6.505565 2.260652 3.352522 3.523880 43 H 4.703017 6.973787 3.833535 2.599847 2.704550 6 7 8 9 10 6 N 0.000000 7 N 2.252311 0.000000 8 N 2.186807 1.354668 0.000000 9 N 8.184104 6.621719 6.151234 0.000000 10 N 15.681137 14.238668 13.681861 7.618392 0.000000 11 C 1.354677 1.321081 2.090537 7.813719 15.413235 12 C 1.322467 2.200077 1.340690 7.195934 14.604142 13 C 3.609881 2.432702 1.452894 4.911373 12.369129 14 C 4.481141 2.871820 2.438675 3.779774 11.382596 15 C 4.926713 3.738707 3.287642 3.586630 10.941883 16 C 5.550084 4.224190 4.206876 3.991280 11.060384 17 C 6.150440 5.186673 5.149463 4.761848 11.237258 18 C 6.428445 5.862134 5.524158 5.009342 11.059089 19 C 5.680429 5.366180 4.757039 4.977216 11.295787 20 C 4.769354 4.270370 3.539576 4.481121 11.391534 21 C 5.780531 4.333617 3.761856 2.408442 9.953792 22 C 7.085783 5.394741 5.047687 1.301468 8.877383 23 C 9.194188 7.255915 7.183800 2.306865 7.768657 24 C 9.301890 7.567628 7.257863 1.376944 6.866000 25 C 10.628919 8.981062 8.587010 2.459193 5.390256 26 C 11.807162 10.040015 9.744827 3.736943 4.831834 27 C 13.040868 11.342269 10.981974 4.876444 3.509251 28 C 13.214930 11.691959 11.193966 5.074488 2.595237 29 C 12.181809 10.805303 10.209608 4.228920 3.510462 30 C 10.855477 9.431917 8.869719 2.845390 4.833229 31 C 14.573414 13.098175 12.564625 6.476474 1.159791 32 H 2.150476 2.100290 3.131220 8.565064 16.164011 33 H 2.150119 3.228136 2.129111 7.343425 14.526578 34 H 5.853156 4.201922 4.460162 4.102048 11.177038 35 H 7.467717 6.944345 6.606673 5.430429 10.758892 36 H 6.030854 4.880480 4.037371 2.570291 9.725806 37 H 10.054603 8.034038 8.076843 3.349663 7.731533 38 H 11.850377 9.953021 9.787397 4.090931 5.633239 39 H 13.950841 12.179308 11.880602 5.838994 3.490920 40 H 12.497832 11.280316 10.588995 4.861908 3.493137 41 H 10.078885 8.807523 8.150680 2.478410 5.649737 42 H 3.933203 3.307506 2.068397 4.962392 12.159557 43 H 4.154974 2.793124 2.085035 5.130888 12.479393 11 12 13 14 15 11 C 0.000000 12 C 2.092158 0.000000 13 C 3.480992 2.537418 0.000000 14 C 4.057254 3.614918 1.517758 0.000000 15 C 4.662026 4.124692 2.691160 1.570680 0.000000 16 C 5.049700 5.043640 3.894449 2.590593 1.479808 17 C 5.782863 5.747664 4.992588 3.828015 2.451823 18 C 6.360017 5.892215 5.311072 4.373046 2.813283 19 C 5.837619 4.978867 4.516245 3.893484 2.433466 20 C 4.888978 3.912948 3.184985 2.686304 1.470031 21 C 5.479268 4.794443 2.598793 1.469544 1.584042 22 C 6.612155 6.178158 3.885783 2.621240 2.680530 23 C 8.507214 8.408626 6.088448 4.794681 4.887633 24 C 8.798052 8.382197 6.045983 4.836342 4.719528 25 C 10.197213 9.653532 7.328639 6.190763 5.947852 26 C 11.284953 10.870362 8.493529 7.334538 7.187523 27 C 12.576111 12.063388 9.702485 8.585474 8.354982 28 C 12.883693 12.173566 9.895957 8.853016 8.476659 29 C 11.951616 11.107642 8.922968 7.939291 7.462638 30 C 10.587681 9.804368 7.595622 6.570099 6.132442 31 C 14.279848 13.510306 11.257049 10.248050 9.831871 32 H 1.080203 3.136216 4.463174 4.873809 5.430824 33 H 3.150208 1.079563 2.876744 4.063646 4.431576 34 H 5.116944 5.456684 4.160555 2.759516 2.219742 35 H 7.420910 6.942992 6.348358 5.372669 3.805409 36 H 5.952780 4.892967 2.757006 2.178426 2.211830 37 H 9.280723 9.332502 7.031592 5.735939 5.864775 38 H 11.217746 10.982131 8.579943 7.388733 7.383734 39 H 13.428847 12.998980 10.608291 9.477516 9.304193 40 H 12.375973 11.388680 9.316599 8.419486 7.843585 41 H 9.910721 8.999259 6.899726 5.948128 5.403771 42 H 4.145440 2.666268 1.086398 2.176399 2.905380 43 H 3.904061 3.175188 1.093001 2.120648 3.560887 16 17 18 19 20 16 C 0.000000 17 C 1.346399 0.000000 18 C 2.412866 1.449183 0.000000 19 C 2.772654 2.381075 1.350117 0.000000 20 C 2.440518 2.730526 2.350615 1.335754 0.000000 21 C 2.639626 3.732613 4.054883 3.638280 2.644946 22 C 3.100809 4.135039 4.640629 4.577987 3.861021 23 C 4.748711 5.590544 6.309161 6.614986 6.126469 24 C 4.819425 5.536533 5.946601 6.131931 5.729621 25 C 6.056293 6.587505 6.803175 7.013450 6.773112 26 C 7.171252 7.702872 8.028459 8.334848 8.100393 27 C 8.360189 8.780007 8.970055 9.279171 9.146574 28 C 8.592737 8.894562 8.856671 9.087384 9.061570 29 C 7.696609 7.957916 7.771150 7.899576 7.904225 30 C 6.388219 6.754426 6.668284 6.773049 6.673035 31 C 9.949548 10.175135 10.051620 10.286477 10.334599 32 H 5.578496 6.238016 6.942810 6.575176 5.731854 33 H 5.522824 6.137554 6.035479 4.945721 3.930633 34 H 1.082034 2.111733 3.398041 3.854522 3.429475 35 H 3.307181 2.186105 1.088457 2.159849 3.326936 36 H 3.478971 4.385714 4.370507 3.695244 2.711676 37 H 5.577225 6.363937 7.170098 7.581709 7.136644 38 H 7.269943 7.892115 8.399004 8.758014 8.443326 39 H 9.244576 9.674325 9.935599 10.295105 10.154437 40 H 8.157124 8.315514 7.942079 7.995338 8.094804 41 H 5.797214 6.124501 5.883758 5.863674 5.783303 42 H 4.304754 5.247015 5.269379 4.266092 2.962125 43 H 4.680918 5.880299 6.294737 5.549958 4.219309 21 22 23 24 25 21 C 0.000000 22 C 1.477153 0.000000 23 C 3.889246 2.423875 0.000000 24 C 3.612191 2.217251 1.367359 0.000000 25 C 4.863770 3.588606 2.539929 1.475897 0.000000 26 C 6.093499 4.721502 3.029758 2.508580 1.400429 27 C 7.278759 5.973955 4.411035 3.779783 2.421913 28 C 7.450191 6.309385 5.210517 4.270783 2.795020 29 C 6.490096 5.520763 4.950569 3.765075 2.421810 30 C 5.130568 4.135887 3.768301 2.485931 1.399889 31 C 8.828367 7.727490 6.621906 5.706215 4.230465 32 H 6.304973 7.325802 9.050343 9.461558 10.889507 33 H 5.010982 6.462667 8.797742 8.609908 9.786121 34 H 2.962567 3.079908 4.316045 4.690176 6.019536 35 H 4.885558 5.277305 6.696183 6.245409 6.910452 36 H 1.085143 2.128390 4.478822 3.909781 4.946446 37 H 4.932024 3.482960 1.080076 2.210874 2.943505 38 H 6.288638 4.841017 2.738707 2.738052 2.162304 39 H 8.220193 6.865898 5.072834 4.653786 3.404691 40 H 6.950832 6.156490 5.889949 4.632648 3.404650 41 H 4.480487 3.741655 4.033840 2.677736 2.146991 42 H 2.758373 4.154022 6.488017 6.216875 7.367280 43 H 3.076812 4.111411 6.090101 6.144407 7.429998 26 27 28 29 30 26 C 0.000000 27 C 1.385499 0.000000 28 C 2.408199 1.399635 0.000000 29 C 2.787589 2.425000 1.399015 0.000000 30 C 2.412719 2.787793 2.408279 1.386057 0.000000 31 C 3.720289 2.454083 1.435446 2.454699 3.721193 32 H 11.919404 13.236852 13.612958 12.730824 11.357103 33 H 11.056836 12.181261 12.176313 11.041194 9.793327 34 H 6.990253 8.252190 8.658469 7.906324 6.579241 35 H 8.089228 8.909447 8.703603 7.627881 6.657769 36 H 6.250213 7.318797 7.318954 6.247405 4.960179 37 H 2.923915 4.254135 5.283866 5.303705 4.304037 38 H 1.084356 2.131403 3.384877 3.871783 3.401476 39 H 2.147077 1.083965 2.156788 3.406799 3.871741 40 H 3.871655 3.406926 2.156191 1.084074 2.147689 41 H 3.391951 3.871096 3.392890 2.145205 1.083341 42 H 8.609914 9.730018 9.774224 8.704853 7.438296 43 H 8.498966 9.723567 10.003594 9.119326 7.804303 31 32 33 34 35 31 C 0.000000 32 H 15.022061 0.000000 33 H 13.465073 4.165620 0.000000 34 H 10.046664 5.512305 6.079435 0.000000 35 H 9.808725 7.970358 7.032324 4.190594 0.000000 36 H 8.636665 6.876034 4.876316 3.972012 5.134108 37 H 6.623876 9.745222 9.775796 5.018209 7.497431 38 H 4.583469 11.782910 11.262610 6.929050 8.530662 39 H 2.674934 14.052406 13.153502 9.056166 9.862425 40 H 2.676019 13.196861 11.227985 8.489855 7.721914 41 H 4.597153 10.724822 8.921455 6.142327 5.904531 42 H 11.081853 5.194617 2.573166 4.781404 6.252561 43 H 11.366357 4.810912 3.530142 4.758661 7.315558 36 37 38 39 40 36 H 0.000000 37 H 5.551284 0.000000 38 H 6.588950 2.281071 0.000000 39 H 8.308910 4.708384 2.454778 0.000000 40 H 6.577757 6.321359 4.955820 4.301701 0.000000 41 H 4.180387 4.774911 4.295211 4.955047 2.476678 42 H 2.493519 7.494854 8.824136 10.685844 8.982439 43 H 3.218101 6.969073 8.504716 10.575870 9.574975 41 42 43 41 H 0.000000 42 H 6.643236 0.000000 43 H 7.204032 1.776959 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3249917 0.0642612 0.0618947 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.0084625874 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2862.9743415091 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ 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-94797.chk" B after Tr= -0.000005 -0.000004 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= 36561243. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 370. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 1983 735. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1148. Iteration 1 A^-1*A deviation from orthogonality is 1.90D-15 for 2112 1848. Error on total polarization charges = 0.00838 SCF Done: E(RwB97XD) = -1754.31092692 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 0.000001655 -0.000000343 0.000000155 2 9 -0.000000211 -0.000002463 -0.000000161 3 9 -0.000001327 0.000001134 -0.000000047 4 8 0.000001540 0.000000660 0.000000138 5 1 0.000001637 0.000000557 0.000000133 6 7 0.000000292 0.000001872 0.000000091 7 7 0.000001436 0.000001242 0.000000115 8 7 0.000000367 0.000001871 0.000000198 9 7 -0.000000023 -0.000000022 -0.000000111 10 7 -0.000001681 -0.000001400 -0.000000241 11 6 0.000001069 0.000001392 0.000000220 12 6 0.000000119 0.000001894 0.000000104 13 6 0.000000351 0.000001875 0.000000188 14 6 0.000000268 0.000000564 0.000000099 15 6 -0.000000123 0.000000341 0.000000096 16 6 0.000000058 -0.000000834 -0.000000054 17 6 -0.000000346 -0.000001659 -0.000000134 18 6 -0.000001462 -0.000001331 -0.000000227 19 6 -0.000001768 -0.000000470 -0.000000163 20 6 -0.000001277 0.000000114 -0.000000117 21 6 0.000000217 0.000000666 -0.000000011 22 6 0.000000387 0.000000202 0.000000091 23 6 0.000001424 -0.000000653 0.000000007 24 6 0.000000491 -0.000000454 0.000000057 25 6 0.000000062 -0.000000610 -0.000000026 26 6 0.000000583 -0.000000963 -0.000000059 27 6 0.000000151 -0.000001095 -0.000000025 28 6 -0.000000873 -0.000001069 -0.000000159 29 6 -0.000001359 -0.000000715 -0.000000122 30 6 -0.000000902 -0.000000603 -0.000000116 31 6 -0.000001142 -0.000001245 -0.000000091 32 1 0.000001638 0.000001074 0.000000183 33 1 -0.000000699 0.000002461 0.000000120 34 1 0.000000849 -0.000001030 0.000000003 35 1 -0.000001933 -0.000001948 -0.000000250 36 1 -0.000000490 0.000001055 0.000000067 37 1 0.000001890 -0.000001054 0.000000098 38 1 0.000001329 -0.000001085 0.000000037 39 1 0.000000561 -0.000001420 -0.000000043 40 1 -0.000002099 -0.000000617 -0.000000205 41 1 -0.000001314 -0.000000265 -0.000000143 42 1 -0.000000318 0.000002104 0.000000098 43 1 0.000000973 0.000002272 0.000000209 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002463 RMS 0.000000966 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 0.000000034 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-11 DEPred=-1.60D-11 R= 1.71D+00 Trust test= 1.71D+00 RLast= 1.04D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 0 0 ITU= -1 -1 0 -1 -1 0 -1 0 0 0 0 -1 -1 0 -1 -1 0 -1 0 -1 ITU= -1 -1 -1 0 0 0 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 -1 0 ITU= 0 -1 0 -1 -1 0 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 ITU= -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 -1 Eigenvalues --- 0.00221 0.00268 0.00364 0.00982 0.01164 Eigenvalues --- 0.01276 0.01558 0.01590 0.01688 0.01818 Eigenvalues --- 0.01867 0.01975 0.01990 0.02057 0.02102 Eigenvalues --- 0.02117 0.02144 0.02158 0.02165 0.02198 Eigenvalues --- 0.02212 0.02226 0.02257 0.02274 0.02391 Eigenvalues --- 0.02466 0.02530 0.02553 0.02601 0.02808 Eigenvalues --- 0.03241 0.03550 0.05079 0.05411 0.05500 Eigenvalues --- 0.05827 0.06322 0.06630 0.07126 0.07309 Eigenvalues --- 0.07927 0.08263 0.09242 0.10426 0.12347 Eigenvalues --- 0.13162 0.15153 0.15855 0.15914 0.15969 Eigenvalues --- 0.15994 0.16002 0.16010 0.16038 0.16131 Eigenvalues --- 0.16734 0.17801 0.19288 0.20636 0.20838 Eigenvalues --- 0.22017 0.22683 0.22863 0.22987 0.23846 Eigenvalues --- 0.24036 0.24290 0.24661 0.24779 0.25018 Eigenvalues --- 0.25125 0.25535 0.25858 0.26033 0.28261 Eigenvalues --- 0.29539 0.30095 0.30459 0.30981 0.32474 Eigenvalues --- 0.33237 0.34041 0.34414 0.34843 0.35014 Eigenvalues --- 0.35158 0.35204 0.35291 0.35391 0.35418 Eigenvalues --- 0.35447 0.35474 0.35625 0.35705 0.35792 Eigenvalues --- 0.36005 0.36223 0.36906 0.40672 0.42211 Eigenvalues --- 0.42425 0.42616 0.44231 0.45842 0.46643 Eigenvalues --- 0.46832 0.47933 0.48364 0.49100 0.50498 Eigenvalues --- 0.51287 0.51421 0.52036 0.52742 0.53523 Eigenvalues --- 0.55032 0.56215 0.56862 0.58200 0.61259 Eigenvalues --- 0.64732 0.68179 1.28582 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 132 131 130 129 128 127 126 125 124 123 RFO step: Lambda=-1.30145430D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.21486822D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000823 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29304 0.00000 0.00000 0.00000 0.00000 3.29304 R2 3.24018 -0.00000 0.00000 0.00000 0.00000 3.24018 R3 2.53678 0.00000 0.00000 0.00000 0.00000 2.53678 R4 2.55221 0.00000 0.00000 0.00000 0.00000 2.55221 R5 1.84800 0.00000 0.00000 0.00000 0.00000 1.84800 R6 2.60080 -0.00000 0.00000 -0.00000 -0.00000 2.60080 R7 2.55997 -0.00000 0.00000 -0.00000 -0.00000 2.55997 R8 2.49910 0.00000 0.00000 -0.00000 -0.00000 2.49910 R9 2.55995 0.00000 0.00000 0.00000 0.00000 2.55995 R10 2.49648 -0.00000 0.00000 -0.00000 -0.00000 2.49648 R11 2.53354 -0.00000 0.00000 0.00000 0.00000 2.53354 R12 2.74557 0.00000 0.00000 -0.00000 -0.00000 2.74557 R13 2.45942 -0.00000 0.00000 -0.00000 -0.00000 2.45942 R14 2.60205 -0.00000 0.00000 0.00000 0.00000 2.60205 R15 2.19169 -0.00000 0.00000 -0.00000 -0.00000 2.19169 R16 2.04129 -0.00000 0.00000 -0.00000 -0.00000 2.04129 R17 2.04008 0.00000 0.00000 0.00000 0.00000 2.04008 R18 2.86815 0.00000 0.00000 0.00000 0.00000 2.86815 R19 2.05300 -0.00000 0.00000 -0.00000 -0.00000 2.05300 R20 2.06547 0.00000 0.00000 0.00000 0.00000 2.06547 R21 2.96815 0.00000 0.00000 0.00000 0.00000 2.96816 R22 2.77703 -0.00000 0.00000 -0.00000 -0.00000 2.77703 R23 2.79643 -0.00000 0.00000 -0.00000 -0.00000 2.79643 R24 2.77796 -0.00000 0.00000 -0.00000 -0.00000 2.77796 R25 2.99341 0.00000 0.00000 -0.00000 -0.00000 2.99340 R26 2.54433 -0.00000 0.00000 -0.00000 -0.00000 2.54433 R27 2.04475 -0.00000 0.00000 -0.00000 -0.00000 2.04475 R28 2.73856 0.00000 0.00000 -0.00000 -0.00000 2.73856 R29 2.55135 -0.00000 0.00000 0.00000 0.00000 2.55135 R30 2.05689 0.00000 0.00000 0.00000 0.00000 2.05689 R31 2.52421 0.00000 0.00000 0.00000 0.00000 2.52421 R32 2.79141 0.00000 0.00000 0.00000 0.00000 2.79141 R33 2.05062 -0.00000 0.00000 0.00000 0.00000 2.05062 R34 2.58393 0.00000 0.00000 -0.00000 -0.00000 2.58393 R35 2.04105 0.00000 0.00000 0.00000 0.00000 2.04105 R36 2.78904 -0.00000 0.00000 -0.00000 -0.00000 2.78904 R37 2.64643 -0.00000 0.00000 -0.00000 -0.00000 2.64643 R38 2.64541 -0.00000 0.00000 -0.00000 -0.00000 2.64541 R39 2.61821 0.00000 0.00000 0.00000 0.00000 2.61821 R40 2.04914 0.00000 0.00000 0.00000 0.00000 2.04914 R41 2.64493 -0.00000 0.00000 -0.00000 -0.00000 2.64493 R42 2.04840 0.00000 0.00000 0.00000 0.00000 2.04840 R43 2.64376 -0.00000 0.00000 0.00000 0.00000 2.64376 R44 2.71260 0.00000 0.00000 0.00000 0.00000 2.71260 R45 2.61927 0.00000 0.00000 0.00000 0.00000 2.61927 R46 2.04860 0.00000 0.00000 0.00000 0.00000 2.04860 R47 2.04722 0.00000 0.00000 0.00000 0.00000 2.04722 A1 1.55382 -0.00000 0.00000 0.00000 0.00000 1.55382 A2 1.86579 0.00000 0.00000 0.00000 0.00000 1.86579 A3 1.79398 -0.00000 0.00000 -0.00000 -0.00000 1.79398 A4 1.79334 0.00000 0.00000 0.00000 0.00000 1.79334 A5 1.90975 -0.00000 0.00000 -0.00000 -0.00000 1.90975 A6 2.09552 0.00000 0.00000 -0.00000 -0.00000 2.09552 A7 2.27767 -0.00000 0.00000 0.00000 0.00000 2.27767 A8 1.94989 0.00000 0.00000 0.00000 0.00000 1.94989 A9 2.00092 0.00000 0.00000 0.00000 0.00000 2.00092 A10 2.15845 -0.00000 0.00000 -0.00000 -0.00000 2.15845 A11 2.12382 0.00000 0.00000 0.00000 0.00000 2.12382 A12 1.92676 0.00000 0.00000 0.00000 0.00000 1.92676 A13 2.21229 0.00000 0.00000 0.00000 0.00000 2.21229 A14 2.14413 -0.00000 0.00000 -0.00000 -0.00000 2.14413 A15 1.92572 0.00000 0.00000 0.00000 0.00000 1.92572 A16 1.88882 -0.00000 0.00000 -0.00000 -0.00000 1.88882 A17 1.90501 -0.00000 0.00000 -0.00000 -0.00000 1.90501 A18 1.96050 -0.00000 0.00000 -0.00000 -0.00000 1.96050 A19 1.87661 0.00000 0.00000 0.00000 0.00000 1.87661 A20 1.90664 0.00000 0.00000 -0.00000 -0.00000 1.90664 A21 1.97503 0.00000 0.00000 0.00000 0.00000 1.97503 A22 2.00789 0.00000 0.00000 0.00000 0.00000 2.00789 A23 2.00664 0.00000 0.00000 0.00000 0.00000 2.00664 A24 2.11579 -0.00000 0.00000 -0.00000 -0.00000 2.11579 A25 2.11004 -0.00000 0.00000 -0.00000 -0.00000 2.11004 A26 2.02853 -0.00000 0.00000 -0.00000 -0.00000 2.02853 A27 2.16575 0.00000 0.00000 0.00000 0.00000 2.16575 A28 1.94870 -0.00000 0.00000 0.00000 0.00000 1.94870 A29 2.07590 0.00000 0.00000 -0.00000 -0.00000 2.07590 A30 2.09364 0.00000 0.00000 0.00000 0.00000 2.09365 A31 2.09915 0.00000 0.00000 0.00000 0.00000 2.09916 A32 2.08197 -0.00000 0.00000 -0.00000 -0.00000 2.08197 A33 2.10193 -0.00000 0.00000 -0.00000 -0.00000 2.10193 A34 2.10913 -0.00000 0.00000 -0.00000 -0.00000 2.10913 A35 2.07591 0.00000 0.00000 0.00000 0.00000 2.07591 A36 2.08196 0.00000 0.00000 0.00000 0.00000 2.08196 A37 2.03346 -0.00000 0.00000 0.00000 0.00000 2.03346 A38 2.06421 0.00000 0.00000 -0.00000 -0.00000 2.06421 A39 2.16991 0.00000 0.00000 -0.00000 -0.00000 2.16991 A40 2.13159 -0.00000 0.00000 -0.00000 -0.00000 2.13159 A41 2.06231 0.00000 0.00000 0.00000 0.00000 2.06231 A42 2.11704 -0.00000 0.00000 -0.00000 -0.00000 2.11704 A43 2.09820 0.00000 0.00000 0.00000 0.00000 2.09820 A44 2.19272 -0.00000 0.00000 0.00000 0.00000 2.19272 A45 2.02819 0.00000 0.00000 -0.00000 -0.00000 2.02819 A46 2.13288 0.00000 0.00000 -0.00000 -0.00000 2.13288 A47 1.92906 -0.00000 0.00000 0.00000 0.00000 1.92906 A48 1.94456 -0.00000 0.00000 0.00000 0.00000 1.94456 A49 1.99223 -0.00000 0.00000 -0.00000 -0.00000 1.99223 A50 2.19576 0.00000 0.00000 -0.00000 -0.00000 2.19576 A51 2.09509 -0.00000 0.00000 0.00000 0.00000 2.09509 A52 1.93201 -0.00000 0.00000 -0.00000 -0.00000 1.93201 A53 2.10273 0.00000 0.00000 0.00000 0.00000 2.10273 A54 2.24839 -0.00000 0.00000 -0.00000 -0.00000 2.24839 A55 1.99678 -0.00000 0.00000 0.00000 0.00000 1.99678 A56 2.07776 -0.00000 0.00000 -0.00000 -0.00000 2.07776 A57 2.20861 0.00000 0.00000 0.00000 0.00000 2.20861 A58 2.11876 0.00000 0.00000 0.00000 0.00000 2.11876 A59 2.08765 -0.00000 0.00000 -0.00000 -0.00000 2.08765 A60 2.07678 -0.00000 0.00000 0.00000 0.00000 2.07678 A61 2.10771 -0.00000 0.00000 -0.00000 -0.00000 2.10771 A62 2.10200 0.00000 0.00000 -0.00000 -0.00000 2.10200 A63 2.07341 0.00000 0.00000 0.00000 0.00000 2.07341 A64 2.08894 0.00000 0.00000 0.00000 0.00000 2.08894 A65 2.09960 -0.00000 0.00000 -0.00000 -0.00000 2.09960 A66 2.09463 -0.00000 0.00000 0.00000 0.00000 2.09463 A67 2.09625 -0.00000 0.00000 -0.00000 -0.00000 2.09625 A68 2.09265 0.00000 0.00000 -0.00000 -0.00000 2.09265 A69 2.09428 0.00000 0.00000 0.00000 0.00000 2.09428 A70 2.08913 0.00000 0.00000 -0.00000 -0.00000 2.08913 A71 2.09442 0.00000 0.00000 0.00000 0.00000 2.09442 A72 2.09963 -0.00000 0.00000 -0.00000 -0.00000 2.09963 A73 2.10754 0.00000 0.00000 -0.00000 -0.00000 2.10754 A74 2.07912 -0.00000 0.00000 -0.00000 -0.00000 2.07912 A75 2.09653 0.00000 0.00000 0.00000 0.00000 2.09653 A76 3.14130 -0.00000 0.00000 -0.00000 -0.00000 3.14130 A77 3.14161 -0.00000 0.00000 -0.00000 -0.00000 3.14161 D1 0.00755 0.00000 0.00000 0.00000 0.00000 0.00755 D2 3.13403 -0.00000 0.00000 -0.00000 -0.00000 3.13403 D3 -0.00857 -0.00000 0.00000 -0.00000 -0.00000 -0.00857 D4 3.12222 -0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00000 0.00000 2.44868 D42 -0.10131 0.00000 0.00000 0.00000 0.00000 -0.10131 D43 0.07858 -0.00000 0.00000 -0.00000 -0.00000 0.07858 D44 2.67211 -0.00000 0.00000 -0.00000 -0.00000 2.67211 D45 -2.39380 -0.00000 0.00000 -0.00000 -0.00000 -2.39380 D46 0.19974 -0.00000 0.00000 -0.00000 -0.00000 0.19973 D47 -2.89633 -0.00000 0.00000 0.00000 0.00000 -2.89633 D48 0.26215 -0.00000 0.00000 0.00000 0.00000 0.26216 D49 -0.27479 0.00000 0.00000 0.00000 0.00000 -0.27479 D50 2.88369 0.00000 0.00000 0.00000 0.00000 2.88369 D51 2.28130 0.00000 0.00000 0.00001 0.00001 2.28131 D52 -0.84340 0.00000 0.00000 0.00000 0.00000 -0.84339 D53 0.05889 -0.00000 0.00000 -0.00001 -0.00001 0.05889 D54 3.08812 -0.00000 0.00000 -0.00000 -0.00000 3.08812 D55 -2.51433 -0.00000 0.00000 -0.00000 -0.00000 -2.51433 D56 0.51490 0.00000 0.00000 -0.00000 -0.00000 0.51490 D57 1.21945 -0.00000 0.00000 -0.00001 -0.00001 1.21944 D58 -2.03451 -0.00000 0.00000 -0.00000 -0.00000 -2.03451 D59 -0.22433 -0.00000 0.00000 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0.00000 -0.00000 -0.00000 3.13573 D97 -0.00478 0.00000 0.00000 0.00000 0.00000 -0.00478 D98 -3.14010 0.00000 0.00000 0.00000 0.00000 -3.14010 D99 3.12451 -0.00000 0.00000 -0.00000 -0.00000 3.12451 D100 -0.01082 -0.00000 0.00000 -0.00000 -0.00000 -0.01082 D101 -0.00135 0.00000 0.00000 0.00000 0.00000 -0.00135 D102 -3.13954 0.00000 0.00000 0.00000 0.00000 -3.13954 D103 3.13399 0.00000 0.00000 -0.00000 -0.00000 3.13399 D104 -0.00420 0.00000 0.00000 0.00000 0.00000 -0.00420 D105 0.00328 -0.00000 0.00000 -0.00000 -0.00000 0.00328 D106 -3.14003 -0.00000 0.00000 -0.00000 -0.00000 -3.14003 D107 3.14146 -0.00000 0.00000 -0.00000 -0.00000 3.14146 D108 -0.00185 -0.00000 0.00000 -0.00000 -0.00000 -0.00185 D109 0.00090 0.00000 0.00000 0.00000 0.00000 0.00090 D110 3.14146 0.00000 0.00000 0.00000 0.00000 3.14146 D111 -3.13897 -0.00000 0.00000 0.00000 0.00000 -3.13897 D112 0.00159 0.00000 0.00000 0.00000 0.00000 0.00159 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000040 0.000006 NO RMS Displacement 0.000008 0.000004 NO Predicted change in Energy=-2.398621D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.698643 5.255609 7.297035 2 9 0 -1.098344 8.020887 3.889246 3 9 0 3.916406 9.708274 4.006347 4 8 0 3.114783 5.639113 4.848441 5 1 0 3.293417 5.419489 3.912397 6 7 0 5.245560 7.458531 0.932349 7 7 0 4.379160 6.034003 2.446607 8 7 0 4.970319 7.082079 3.068854 9 7 0 2.057550 7.509879 8.469822 10 7 0 -0.507724 9.397699 15.390473 11 6 0 4.568120 6.309408 1.168444 12 6 0 5.475829 7.918188 2.150795 13 6 0 4.955346 7.170352 4.518987 14 6 0 3.553390 6.928327 5.047694 15 6 0 2.441483 8.032683 4.942337 16 6 0 1.081359 7.560699 4.600103 17 6 0 0.136006 8.437694 4.212831 18 6 0 0.376387 9.857412 4.376382 19 6 0 1.664969 10.258641 4.339103 20 6 0 2.680467 9.398548 4.454188 21 6 0 3.101085 7.551025 6.299583 22 6 0 2.320468 6.882256 7.360416 23 6 0 1.044224 5.475809 8.866496 24 6 0 1.333878 6.725482 9.339876 25 6 0 0.939466 7.282817 10.648345 26 6 0 0.403403 6.470791 11.655545 27 6 0 0.027348 7.009764 12.875258 28 6 0 0.189740 8.380489 13.107036 29 6 0 0.730850 9.201250 12.111648 30 6 0 1.101363 8.651354 10.894485 31 6 0 -0.195985 8.943286 14.369961 32 1 0 4.204401 5.657434 0.387754 33 1 0 5.989664 8.831470 2.410307 34 1 0 0.851255 6.506419 4.679751 35 1 0 -0.454224 10.488472 4.687164 36 1 0 3.741225 8.326379 6.707728 37 1 0 0.481644 4.685467 9.341289 38 1 0 0.286182 5.404478 11.497238 39 1 0 -0.385505 6.374019 13.650087 40 1 0 0.857220 10.262461 12.293518 41 1 0 1.520949 9.280579 10.118822 42 1 0 5.341391 8.145033 4.803992 43 1 0 5.601833 6.391950 4.932261 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.204126 0.000000 3 F 5.964338 5.292325 0.000000 4 O 2.854495 4.933897 4.231997 0.000000 5 H 3.745122 5.104446 4.334815 0.977917 0.000000 6 N 7.612011 7.021723 4.034533 4.815212 4.104782 7 N 5.596224 6.002663 4.018358 2.742880 1.924839 8 N 5.649547 6.195408 2.981028 2.948236 2.507543 9 N 2.566316 5.585918 5.311392 4.210928 5.164031 10 N 9.355677 11.598390 12.217516 11.763671 12.728749 11 C 6.848651 6.514656 4.475569 4.012961 3.153744 12 C 6.916665 6.800920 3.013185 4.248060 3.756283 13 C 4.689340 6.145498 2.789846 2.416797 2.489072 14 C 3.361191 4.916738 2.990701 1.376282 1.906063 15 C 3.715986 3.693171 2.420554 2.488238 2.935191 16 C 3.601101 2.338417 3.605845 2.808733 3.154508 17 C 4.698916 1.342407 3.993549 4.136323 4.378249 18 C 5.608490 2.405194 3.562429 5.051306 5.330994 19 C 5.812128 3.584105 2.341495 4.868411 5.123603 20 C 5.119541 4.061591 1.350569 3.804921 4.062285 21 C 2.868918 4.864741 3.252292 2.400294 3.206103 22 C 1.742603 5.003376 4.667245 2.913136 3.869774 23 C 1.714631 5.986739 7.055795 4.523124 5.441060 24 C 2.542986 6.107630 6.634232 4.952254 5.916328 25 C 3.989636 7.098087 7.672102 6.408795 7.374691 26 C 4.706477 8.060611 9.018465 7.374276 8.331492 27 C 6.081682 9.112517 10.053075 8.708659 9.671042 28 C 6.767405 9.314297 9.923386 9.180164 10.146019 29 C 6.299619 8.505710 8.723574 8.433632 9.385957 30 C 4.982918 7.369503 7.515849 7.048553 7.999975 31 C 8.198467 10.559851 11.175932 10.608398 11.573838 32 H 7.360601 6.779783 5.439344 4.591876 3.648235 33 H 7.421574 7.285888 2.759444 4.939695 4.600830 34 H 3.022047 2.592190 4.483358 2.429863 2.781079 35 H 6.231302 2.672178 4.491618 6.023297 6.351351 36 H 3.734843 5.608796 3.039372 3.327278 4.057636 37 H 2.446451 6.583780 8.092452 5.294200 6.157737 38 H 4.433837 8.163581 9.370946 7.229283 8.159258 39 H 6.779069 9.924432 11.073636 9.500583 10.453143 40 H 7.123300 8.915193 8.851155 9.049924 9.981614 41 H 4.918784 6.874237 6.579018 6.601326 7.521261 42 H 5.275761 6.505564 2.260651 3.352521 3.523880 43 H 4.703012 6.973786 3.833535 2.599848 2.704549 6 7 8 9 10 6 N 0.000000 7 N 2.252311 0.000000 8 N 2.186807 1.354668 0.000000 9 N 8.184103 6.621722 6.151235 0.000000 10 N 15.681134 14.238671 13.681862 7.618392 0.000000 11 C 1.354677 1.321081 2.090537 7.813719 15.413235 12 C 1.322467 2.200077 1.340690 7.195933 14.604141 13 C 3.609881 2.432702 1.452894 4.911374 12.369131 14 C 4.481141 2.871823 2.438676 3.779775 11.382596 15 C 4.926713 3.738713 3.287643 3.586625 10.941875 16 C 5.550083 4.224197 4.206877 3.991273 11.060372 17 C 6.150436 5.186678 5.149462 4.761842 11.237244 18 C 6.428440 5.862139 5.524157 5.009338 11.059077 19 C 5.680424 5.366185 4.757039 4.977213 11.295777 20 C 4.769352 4.270375 3.539577 4.481117 11.391526 21 C 5.780530 4.333619 3.761856 2.408442 9.953792 22 C 7.085782 5.394744 5.047688 1.301468 8.877383 23 C 9.194188 7.255918 7.183800 2.306865 7.768657 24 C 9.301888 7.567631 7.257864 1.376944 6.866000 25 C 10.628918 8.981065 8.587011 2.459193 5.390256 26 C 11.807161 10.040018 9.744828 3.736943 4.831834 27 C 13.040867 11.342272 10.981974 4.876444 3.509251 28 C 13.214928 11.691962 11.193967 5.074488 2.595237 29 C 12.181806 10.805306 10.209609 4.228920 3.510462 30 C 10.855475 9.431920 8.869720 2.845390 4.833229 31 C 14.573412 13.098177 12.564626 6.476474 1.159791 32 H 2.150476 2.100290 3.131220 8.565065 16.164011 33 H 2.150119 3.228136 2.129111 7.343422 14.526574 34 H 5.853157 4.201931 4.460164 4.102038 11.177025 35 H 7.467712 6.944350 6.606672 5.430426 10.758878 36 H 6.030852 4.880481 4.037370 2.570293 9.725809 37 H 10.054603 8.034041 8.076844 3.349663 7.731533 38 H 11.850377 9.953024 9.787397 4.090930 5.633239 39 H 13.950839 12.179311 11.880602 5.838994 3.490920 40 H 12.497828 11.280318 10.588996 4.861908 3.493138 41 H 10.078882 8.807525 8.150681 2.478410 5.649737 42 H 3.933203 3.307507 2.068397 4.962393 12.159560 43 H 4.154975 2.793122 2.085035 5.130892 12.479400 11 12 13 14 15 11 C 0.000000 12 C 2.092157 0.000000 13 C 3.480992 2.537418 0.000000 14 C 4.057255 3.614917 1.517758 0.000000 15 C 4.662030 4.124690 2.691161 1.570681 0.000000 16 C 5.049704 5.043637 3.894448 2.590593 1.479807 17 C 5.782865 5.747660 4.992587 3.828014 2.451823 18 C 6.360017 5.892210 5.311072 4.373047 2.813283 19 C 5.837620 4.978863 4.516245 3.893485 2.433466 20 C 4.888981 3.912945 3.184986 2.686305 1.470031 21 C 5.479269 4.794441 2.598792 1.469543 1.584042 22 C 6.612156 6.178156 3.885782 2.621240 2.680529 23 C 8.507216 8.408625 6.088447 4.794681 4.887634 24 C 8.798053 8.382195 6.045984 4.836342 4.719525 25 C 10.197214 9.653530 7.328641 6.190763 5.947847 26 C 11.284955 10.870361 8.493529 7.334538 7.187520 27 C 12.576112 12.063386 9.702486 8.585474 8.354978 28 C 12.883693 12.173565 9.895960 8.853016 8.476652 29 C 11.951615 11.107640 8.922972 7.939292 7.462630 30 C 10.587680 9.804366 7.595625 6.570100 6.132433 31 C 14.279848 13.510304 11.257051 10.248050 9.831863 32 H 1.080203 3.136216 4.463174 4.873810 5.430829 33 H 3.150208 1.079563 2.876744 4.063643 4.431571 34 H 5.116949 5.456683 4.160554 2.759514 2.219742 35 H 7.420910 6.942987 6.348358 5.372670 3.805409 36 H 5.952780 4.892965 2.757004 2.178426 2.211830 37 H 9.280725 9.332501 7.031591 5.735939 5.864777 38 H 11.217748 10.982129 8.579941 7.388733 7.383733 39 H 13.428849 12.998978 10.608291 9.477516 9.304190 40 H 12.375972 11.388679 9.316604 8.419486 7.843575 41 H 9.910720 8.999258 6.899731 5.948129 5.403760 42 H 4.145440 2.666268 1.086398 2.176399 2.905379 43 H 3.904061 3.175190 1.093001 2.120648 3.560888 16 17 18 19 20 16 C 0.000000 17 C 1.346399 0.000000 18 C 2.412866 1.449183 0.000000 19 C 2.772654 2.381075 1.350117 0.000000 20 C 2.440518 2.730526 2.350615 1.335755 0.000000 21 C 2.639625 3.732614 4.054886 3.638282 2.644947 22 C 3.100807 4.135039 4.640631 4.577989 3.861021 23 C 4.748711 5.590547 6.309166 6.614990 6.126470 24 C 4.819420 5.536529 5.946599 6.131930 5.729619 25 C 6.056285 6.587498 6.803169 7.013446 6.773107 26 C 7.171248 7.702870 8.028458 8.334847 8.100390 27 C 8.360183 8.780002 8.970051 9.279168 9.146570 28 C 8.592726 8.894551 8.856662 9.087376 9.061564 29 C 7.696595 7.957900 7.771135 7.899564 7.904216 30 C 6.388205 6.754410 6.668270 6.773039 6.673027 31 C 9.949537 10.175123 10.051610 10.286468 10.334592 32 H 5.578503 6.238020 6.942813 6.575179 5.731858 33 H 5.522818 6.137545 6.035469 4.945711 3.930625 34 H 1.082034 2.111733 3.398041 3.854522 3.429475 35 H 3.307181 2.186105 1.088457 2.159849 3.326935 36 H 3.478971 4.385716 4.370512 3.695249 2.711678 37 H 5.577227 6.363941 7.170104 7.581714 7.136646 38 H 7.269943 7.892118 8.399009 8.758016 8.443326 39 H 9.244572 9.674323 9.935598 10.295104 10.154434 40 H 8.157107 8.315493 7.942059 7.995323 8.094793 41 H 5.797196 6.124479 5.883738 5.863659 5.783293 42 H 4.304752 5.247014 5.269379 4.266092 2.962125 43 H 4.680918 5.880299 6.294737 5.549959 4.219309 21 22 23 24 25 21 C 0.000000 22 C 1.477153 0.000000 23 C 3.889247 2.423875 0.000000 24 C 3.612191 2.217251 1.367359 0.000000 25 C 4.863770 3.588606 2.539929 1.475897 0.000000 26 C 6.093498 4.721501 3.029759 2.508580 1.400429 27 C 7.278758 5.973955 4.411035 3.779783 2.421912 28 C 7.450191 6.309385 5.210517 4.270783 2.795019 29 C 6.490097 5.520763 4.950568 3.765075 2.421810 30 C 5.130568 4.135887 3.768301 2.485931 1.399889 31 C 8.828367 7.727490 6.621907 5.706215 4.230465 32 H 6.304975 7.325804 9.050346 9.461560 10.889508 33 H 5.010978 6.462663 8.797739 8.609905 9.786118 34 H 2.962565 3.079903 4.316043 4.690168 6.019525 35 H 4.885562 5.277309 6.696190 6.245409 6.910447 36 H 1.085143 2.128390 4.478822 3.909782 4.946447 37 H 4.932025 3.482960 1.080076 2.210874 2.943505 38 H 6.288637 4.841016 2.738707 2.738052 2.162304 39 H 8.220192 6.865898 5.072835 4.653786 3.404691 40 H 6.950832 6.156490 5.889948 4.632648 3.404650 41 H 4.480488 3.741655 4.033839 2.677736 2.146991 42 H 2.758371 4.154021 6.488016 6.216875 7.367281 43 H 3.076811 4.111411 6.090101 6.144409 7.430002 26 27 28 29 30 26 C 0.000000 27 C 1.385499 0.000000 28 C 2.408199 1.399635 0.000000 29 C 2.787589 2.425000 1.399015 0.000000 30 C 2.412719 2.787793 2.408279 1.386057 0.000000 31 C 3.720289 2.454083 1.435446 2.454699 3.721193 32 H 11.919406 13.236855 13.612959 12.730824 11.357103 33 H 11.056832 12.181257 12.176309 11.041191 9.793324 34 H 6.990247 8.252182 8.658456 7.906308 6.579226 35 H 8.089229 8.909445 8.703593 7.627864 6.657754 36 H 6.250213 7.318797 7.318956 6.247409 4.960183 37 H 2.923916 4.254136 5.283866 5.303705 4.304036 38 H 1.084356 2.131403 3.384877 3.871783 3.401476 39 H 2.147077 1.083965 2.156788 3.406799 3.871741 40 H 3.871656 3.406926 2.156191 1.084074 2.147689 41 H 3.391951 3.871096 3.392890 2.145205 1.083341 42 H 8.609913 9.730017 9.774226 8.704857 7.438300 43 H 8.498968 9.723569 10.003599 9.119334 7.804310 31 32 33 34 35 31 C 0.000000 32 H 15.022061 0.000000 33 H 13.465069 4.165620 0.000000 34 H 10.046651 5.512313 6.079431 0.000000 35 H 9.808713 7.970360 7.032313 4.190594 0.000000 36 H 8.636667 6.876035 4.876312 3.972011 5.134114 37 H 6.623877 9.745226 9.775793 5.018209 7.497439 38 H 4.583469 11.782913 11.262606 6.929048 8.530669 39 H 2.674934 14.052409 13.153498 9.056160 9.862426 40 H 2.676019 13.196860 11.227982 8.489837 7.721890 41 H 4.597153 10.724820 8.921453 6.142308 5.904509 42 H 11.081855 5.194617 2.573165 4.781403 6.252561 43 H 11.366363 4.810911 3.530145 4.758661 7.315559 36 37 38 39 40 36 H 0.000000 37 H 5.551284 0.000000 38 H 6.588948 2.281073 0.000000 39 H 8.308909 4.708385 2.454778 0.000000 40 H 6.577762 6.321358 4.955820 4.301701 0.000000 41 H 4.180393 4.774909 4.295211 4.955047 2.476678 42 H 2.493517 7.494852 8.824133 10.685843 8.982444 43 H 3.218099 6.969072 8.504715 10.575871 9.574985 41 42 43 41 H 0.000000 42 H 6.643242 0.000000 43 H 7.204041 1.776959 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3249918 0.0642612 0.0618947 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.0084694281 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2862.9743483494 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ 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-94797.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= 36561243. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 1445. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2291 1645. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 1497. Iteration 1 A^-1*A deviation from orthogonality is 3.00D-15 for 2506 1732. Error on total polarization charges = 0.00838 SCF Done: E(RwB97XD) = -1754.31092692 A.U. after 3 cycles NFock= 3 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 0.000001520 -0.000000337 0.000000054 2 9 -0.000000155 -0.000002439 -0.000000172 3 9 -0.000001312 0.000001055 -0.000000061 4 8 0.000001504 0.000000568 0.000000090 5 1 0.000001651 0.000000618 0.000000211 6 7 0.000000496 0.000001835 0.000000039 7 7 0.000001193 0.000001433 0.000000213 8 7 0.000000516 0.000001693 0.000000097 9 7 0.000000005 0.000000012 0.000000092 10 7 -0.000001576 -0.000001427 -0.000000221 11 6 0.000001099 0.000001261 0.000000268 12 6 -0.000000108 0.000002084 0.000000248 13 6 0.000000423 0.000001850 0.000000095 14 6 0.000000432 0.000000771 0.000000055 15 6 -0.000000103 0.000000122 -0.000000011 16 6 0.000000087 -0.000000877 -0.000000018 17 6 -0.000000529 -0.000001591 -0.000000141 18 6 -0.000001455 -0.000001330 -0.000000179 19 6 -0.000001821 -0.000000490 -0.000000183 20 6 -0.000001170 0.000000217 -0.000000038 21 6 0.000000106 0.000000612 0.000000025 22 6 0.000000454 0.000000127 0.000000062 23 6 0.000001443 -0.000000639 0.000000060 24 6 0.000000480 -0.000000449 0.000000007 25 6 0.000000058 -0.000000652 -0.000000035 26 6 0.000000584 -0.000000957 -0.000000078 27 6 0.000000121 -0.000001208 -0.000000071 28 6 -0.000000784 -0.000001067 -0.000000177 29 6 -0.000001285 -0.000000678 -0.000000160 30 6 -0.000000897 -0.000000586 -0.000000122 31 6 -0.000001349 -0.000001174 -0.000000057 32 1 0.000001625 0.000001067 0.000000167 33 1 -0.000000678 0.000002430 0.000000088 34 1 0.000000853 -0.000001047 -0.000000008 35 1 -0.000001918 -0.000001960 -0.000000282 36 1 -0.000000497 0.000001105 0.000000045 37 1 0.000001925 -0.000001026 0.000000069 38 1 0.000001282 -0.000001039 0.000000030 39 1 0.000000522 -0.000001408 -0.000000040 40 1 -0.000002057 -0.000000624 -0.000000176 41 1 -0.000001294 -0.000000278 -0.000000104 42 1 -0.000000307 0.000002121 0.000000109 43 1 0.000000919 0.000002304 0.000000209 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002439 RMS 0.000000961 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 0.000000052 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= 4.41D-11 DEPred=-2.40D-12 R=-1.84D+01 Trust test=-1.84D+01 RLast= 3.49D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 0 ITU= 0 -1 -1 0 -1 -1 0 -1 0 0 0 0 -1 -1 0 -1 -1 0 -1 0 ITU= -1 -1 -1 -1 0 0 0 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 -1 ITU= 0 0 -1 0 -1 -1 0 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 ITU= -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 Eigenvalues --- 0.00221 0.00268 0.00364 0.00982 0.01164 Eigenvalues --- 0.01276 0.01558 0.01590 0.01688 0.01818 Eigenvalues --- 0.01867 0.01975 0.01990 0.02057 0.02102 Eigenvalues --- 0.02117 0.02144 0.02158 0.02165 0.02198 Eigenvalues --- 0.02212 0.02226 0.02257 0.02274 0.02391 Eigenvalues --- 0.02466 0.02530 0.02553 0.02601 0.02808 Eigenvalues --- 0.03241 0.03550 0.05079 0.05411 0.05500 Eigenvalues --- 0.05827 0.06322 0.06630 0.07126 0.07309 Eigenvalues --- 0.07927 0.08263 0.09242 0.10426 0.12347 Eigenvalues --- 0.13162 0.15153 0.15855 0.15914 0.15969 Eigenvalues --- 0.15994 0.16002 0.16010 0.16038 0.16131 Eigenvalues --- 0.16734 0.17801 0.19288 0.20636 0.20838 Eigenvalues --- 0.22017 0.22683 0.22863 0.22987 0.23846 Eigenvalues --- 0.24036 0.24290 0.24661 0.24779 0.25018 Eigenvalues --- 0.25125 0.25535 0.25858 0.26033 0.28261 Eigenvalues --- 0.29539 0.30095 0.30459 0.30981 0.32474 Eigenvalues --- 0.33237 0.34041 0.34414 0.34843 0.35014 Eigenvalues --- 0.35158 0.35204 0.35291 0.35391 0.35418 Eigenvalues --- 0.35447 0.35474 0.35625 0.35705 0.35792 Eigenvalues --- 0.36005 0.36223 0.36906 0.40672 0.42211 Eigenvalues --- 0.42425 0.42616 0.44231 0.45842 0.46643 Eigenvalues --- 0.46832 0.47933 0.48364 0.49100 0.50498 Eigenvalues --- 0.51287 0.51421 0.52036 0.52742 0.53523 Eigenvalues --- 0.55032 0.56215 0.56862 0.58200 0.61259 Eigenvalues --- 0.64732 0.68179 1.28582 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 133 132 131 130 129 128 127 126 125 124 RFO step: Lambda=-6.67674916D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.21486833D-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 3.29304 0.00000 0.00000 -0.00000 -0.00000 3.29304 R2 3.24018 0.00000 0.00000 -0.00000 -0.00000 3.24018 R3 2.53678 -0.00000 0.00000 -0.00000 -0.00000 2.53678 R4 2.55221 0.00000 0.00000 -0.00000 -0.00000 2.55221 R5 1.84800 -0.00000 0.00000 -0.00000 -0.00000 1.84800 R6 2.60080 -0.00000 0.00000 0.00000 0.00000 2.60080 R7 2.55997 0.00000 0.00000 0.00000 0.00000 2.55997 R8 2.49910 0.00000 0.00000 0.00000 0.00000 2.49910 R9 2.55995 -0.00000 0.00000 -0.00000 -0.00000 2.55995 R10 2.49648 -0.00000 0.00000 0.00000 0.00000 2.49648 R11 2.53354 -0.00000 0.00000 -0.00000 -0.00000 2.53354 R12 2.74557 -0.00000 0.00000 0.00000 0.00000 2.74557 R13 2.45942 0.00000 0.00000 0.00000 0.00000 2.45942 R14 2.60205 -0.00000 0.00000 -0.00000 -0.00000 2.60205 R15 2.19169 -0.00000 0.00000 0.00000 0.00000 2.19169 R16 2.04129 0.00000 0.00000 -0.00000 -0.00000 2.04129 R17 2.04008 0.00000 0.00000 -0.00000 -0.00000 2.04008 R18 2.86815 -0.00000 0.00000 -0.00000 -0.00000 2.86815 R19 2.05300 0.00000 0.00000 -0.00000 -0.00000 2.05300 R20 2.06547 -0.00000 0.00000 -0.00000 -0.00000 2.06547 R21 2.96816 -0.00000 0.00000 -0.00000 -0.00000 2.96815 R22 2.77703 -0.00000 0.00000 0.00000 0.00000 2.77704 R23 2.79643 0.00000 0.00000 0.00000 0.00000 2.79643 R24 2.77796 -0.00000 0.00000 0.00000 0.00000 2.77796 R25 2.99340 0.00000 0.00000 0.00000 0.00000 2.99341 R26 2.54433 -0.00000 0.00000 -0.00000 -0.00000 2.54433 R27 2.04475 0.00000 0.00000 -0.00000 -0.00000 2.04475 R28 2.73856 0.00000 0.00000 0.00000 0.00000 2.73856 R29 2.55135 0.00000 0.00000 -0.00000 -0.00000 2.55135 R30 2.05689 -0.00000 0.00000 -0.00000 -0.00000 2.05689 R31 2.52421 0.00000 0.00000 0.00000 0.00000 2.52421 R32 2.79141 0.00000 0.00000 -0.00000 -0.00000 2.79141 R33 2.05062 0.00000 0.00000 -0.00000 -0.00000 2.05062 R34 2.58393 -0.00000 0.00000 0.00000 0.00000 2.58393 R35 2.04105 -0.00000 0.00000 -0.00000 -0.00000 2.04105 R36 2.78904 -0.00000 0.00000 0.00000 0.00000 2.78904 R37 2.64643 -0.00000 0.00000 0.00000 0.00000 2.64643 R38 2.64541 -0.00000 0.00000 0.00000 0.00000 2.64541 R39 2.61821 0.00000 0.00000 -0.00000 -0.00000 2.61821 R40 2.04914 -0.00000 0.00000 -0.00000 -0.00000 2.04914 R41 2.64493 0.00000 0.00000 0.00000 0.00000 2.64493 R42 2.04840 0.00000 0.00000 -0.00000 -0.00000 2.04840 R43 2.64376 0.00000 0.00000 0.00000 0.00000 2.64376 R44 2.71260 0.00000 0.00000 -0.00000 -0.00000 2.71260 R45 2.61927 0.00000 0.00000 -0.00000 -0.00000 2.61927 R46 2.04860 0.00000 0.00000 -0.00000 -0.00000 2.04860 R47 2.04722 -0.00000 0.00000 -0.00000 -0.00000 2.04722 A1 1.55382 -0.00000 0.00000 0.00000 0.00000 1.55382 A2 1.86579 0.00000 0.00000 -0.00000 -0.00000 1.86579 A3 1.79398 -0.00000 0.00000 -0.00000 -0.00000 1.79398 A4 1.79334 0.00000 0.00000 -0.00000 -0.00000 1.79334 A5 1.90975 0.00000 0.00000 0.00000 0.00000 1.90975 A6 2.09552 -0.00000 0.00000 0.00000 0.00000 2.09552 A7 2.27767 0.00000 0.00000 -0.00000 -0.00000 2.27767 A8 1.94989 -0.00000 0.00000 0.00000 0.00000 1.94989 A9 2.00092 -0.00000 0.00000 -0.00000 -0.00000 2.00092 A10 2.15845 -0.00000 0.00000 0.00000 0.00000 2.15845 A11 2.12382 0.00000 0.00000 -0.00000 -0.00000 2.12382 A12 1.92676 -0.00000 0.00000 -0.00000 -0.00000 1.92676 A13 2.21229 -0.00000 0.00000 -0.00000 -0.00000 2.21229 A14 2.14413 0.00000 0.00000 0.00000 0.00000 2.14413 A15 1.92572 0.00000 0.00000 -0.00000 -0.00000 1.92572 A16 1.88882 0.00000 0.00000 0.00000 0.00000 1.88882 A17 1.90501 -0.00000 0.00000 0.00000 0.00000 1.90501 A18 1.96050 0.00000 0.00000 0.00000 0.00000 1.96050 A19 1.87661 -0.00000 0.00000 -0.00000 -0.00000 1.87661 A20 1.90664 0.00000 0.00000 0.00000 0.00000 1.90664 A21 1.97503 0.00000 0.00000 -0.00000 -0.00000 1.97503 A22 2.00789 -0.00000 0.00000 -0.00000 -0.00000 2.00789 A23 2.00664 0.00000 0.00000 -0.00000 -0.00000 2.00664 A24 2.11579 0.00000 0.00000 0.00000 0.00000 2.11580 A25 2.11004 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A44 2.19272 0.00000 0.00000 0.00000 0.00000 2.19273 A45 2.02819 -0.00000 0.00000 -0.00000 -0.00000 2.02819 A46 2.13288 -0.00000 0.00000 0.00001 0.00001 2.13288 A47 1.92906 0.00000 0.00000 -0.00000 -0.00000 1.92906 A48 1.94456 -0.00000 0.00000 -0.00000 -0.00000 1.94456 A49 1.99223 0.00000 0.00000 -0.00000 -0.00000 1.99223 A50 2.19576 0.00000 0.00000 0.00000 0.00000 2.19576 A51 2.09509 -0.00000 0.00000 -0.00000 -0.00000 2.09509 A52 1.93201 0.00000 0.00000 0.00000 0.00000 1.93201 A53 2.10273 -0.00000 0.00000 -0.00000 -0.00000 2.10273 A54 2.24839 -0.00000 0.00000 0.00000 0.00000 2.24839 A55 1.99678 -0.00000 0.00000 -0.00000 -0.00000 1.99678 A56 2.07776 -0.00000 0.00000 -0.00000 -0.00000 2.07776 A57 2.20861 0.00000 0.00000 0.00000 0.00000 2.20861 A58 2.11876 0.00000 0.00000 0.00000 0.00000 2.11876 A59 2.08765 -0.00000 0.00000 -0.00000 -0.00000 2.08765 A60 2.07678 0.00000 0.00000 -0.00000 -0.00000 2.07678 A61 2.10771 0.00000 0.00000 0.00000 0.00000 2.10771 A62 2.10200 0.00000 0.00000 0.00000 0.00000 2.10200 A63 2.07341 -0.00000 0.00000 -0.00000 -0.00000 2.07341 A64 2.08894 -0.00000 0.00000 -0.00000 -0.00000 2.08894 A65 2.09960 0.00000 0.00000 -0.00000 -0.00000 2.09960 A66 2.09463 -0.00000 0.00000 0.00000 0.00000 2.09463 A67 2.09625 -0.00000 0.00000 -0.00000 -0.00000 2.09625 A68 2.09265 0.00000 0.00000 0.00000 0.00000 2.09265 A69 2.09428 0.00000 0.00000 -0.00000 -0.00000 2.09428 A70 2.08913 -0.00000 0.00000 0.00000 0.00000 2.08913 A71 2.09442 -0.00000 0.00000 0.00000 0.00000 2.09442 A72 2.09963 0.00000 0.00000 -0.00000 -0.00000 2.09963 A73 2.10754 0.00000 0.00000 0.00000 0.00000 2.10754 A74 2.07912 -0.00000 0.00000 0.00000 0.00000 2.07912 A75 2.09653 -0.00000 0.00000 -0.00000 -0.00000 2.09653 A76 3.14130 -0.00000 0.00000 0.00000 0.00000 3.14130 A77 3.14161 0.00000 0.00000 0.00000 0.00000 3.14161 D1 0.00755 0.00000 0.00000 0.00000 0.00000 0.00755 D2 3.13403 0.00000 0.00000 0.00001 0.00001 3.13404 D3 -0.00857 -0.00000 0.00000 -0.00000 -0.00000 -0.00857 D4 3.12222 -0.00000 0.00000 0.00000 0.00000 3.12223 D5 -0.84981 -0.00000 0.00000 -0.00001 -0.00001 -0.84982 D6 1.68635 0.00000 0.00000 -0.00001 -0.00001 1.68634 D7 2.90929 0.00000 0.00000 -0.00001 -0.00001 2.90928 D8 -0.00811 -0.00000 0.00000 -0.00000 -0.00000 -0.00811 D9 3.13417 -0.00000 0.00000 -0.00000 -0.00000 3.13417 D10 0.00724 0.00000 0.00000 0.00000 0.00000 0.00725 D11 -3.13091 -0.00000 0.00000 -0.00000 -0.00000 -3.13091 D12 -0.00063 0.00000 0.00000 0.00000 0.00000 -0.00063 D13 3.11945 0.00000 0.00000 0.00000 0.00000 3.11945 D14 0.00553 -0.00000 0.00000 -0.00000 -0.00000 0.00553 D15 -3.13674 -0.00000 0.00000 -0.00000 -0.00000 -3.13674 D16 -0.00442 -0.00000 0.00000 -0.00000 -0.00000 -0.00442 D17 3.13389 -0.00000 0.00000 0.00000 0.00000 3.13389 D18 -3.12152 -0.00000 0.00000 -0.00000 -0.00000 -3.12153 D19 0.01678 -0.00000 0.00000 0.00000 0.00000 0.01679 D20 -0.84183 0.00000 0.00000 0.00001 0.00001 -0.84183 D21 -2.99327 0.00000 0.00000 0.00001 0.00001 -2.99326 D22 1.21665 0.00000 0.00000 0.00001 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2.44868 0.00000 0.00000 -0.00001 -0.00001 2.44867 D42 -0.10131 0.00000 0.00000 -0.00001 -0.00001 -0.10132 D43 0.07858 -0.00000 0.00000 0.00001 0.00001 0.07858 D44 2.67211 -0.00000 0.00000 0.00000 0.00000 2.67211 D45 -2.39380 -0.00000 0.00000 0.00001 0.00001 -2.39379 D46 0.19973 -0.00000 0.00000 0.00000 0.00000 0.19974 D47 -2.89633 -0.00000 0.00000 -0.00001 -0.00001 -2.89633 D48 0.26216 -0.00000 0.00000 -0.00001 -0.00001 0.26215 D49 -0.27479 0.00000 0.00000 -0.00000 -0.00000 -0.27479 D50 2.88369 -0.00000 0.00000 -0.00001 -0.00001 2.88369 D51 2.28131 0.00000 0.00000 -0.00001 -0.00001 2.28130 D52 -0.84339 0.00000 0.00000 -0.00001 -0.00001 -0.84340 D53 0.05889 -0.00000 0.00000 0.00001 0.00001 0.05890 D54 3.08812 -0.00000 0.00000 0.00001 0.00001 3.08813 D55 -2.51433 0.00000 0.00000 0.00000 0.00000 -2.51433 D56 0.51490 -0.00000 0.00000 0.00000 0.00000 0.51490 D57 1.21944 0.00000 0.00000 0.00001 0.00001 1.21945 D58 -2.03451 -0.00000 0.00000 0.00001 0.00001 -2.03451 D59 -0.22433 -0.00000 0.00000 0.00000 0.00000 -0.22433 D60 -2.56578 -0.00000 0.00000 0.00000 0.00000 -2.56577 D61 2.28271 -0.00000 0.00000 -0.00000 -0.00000 2.28271 D62 -0.05874 -0.00000 0.00000 -0.00000 -0.00000 -0.05874 D63 3.13203 -0.00000 0.00000 -0.00000 -0.00000 3.13203 D64 -0.20394 -0.00000 0.00000 0.00000 0.00000 -0.20394 D65 -0.02665 -0.00000 0.00000 0.00000 0.00000 -0.02665 D66 2.92057 0.00000 0.00000 0.00000 0.00000 2.92057 D67 -2.83768 0.00000 0.00000 0.00000 0.00000 -2.83768 D68 0.48450 -0.00000 0.00000 0.00000 0.00000 0.48450 D69 0.49456 -0.00000 0.00000 0.00000 0.00000 0.49456 D70 -2.46644 -0.00000 0.00000 0.00000 0.00000 -2.46644 D71 -0.25981 -0.00000 0.00000 0.00000 0.00000 -0.25981 D72 2.68904 0.00000 0.00000 0.00000 0.00000 2.68904 D73 2.77082 -0.00000 0.00000 -0.00000 -0.00000 2.77082 D74 -0.25483 0.00000 0.00000 -0.00000 -0.00000 -0.25483 D75 -0.06912 -0.00000 0.00000 -0.00006 -0.00006 -0.06918 D76 3.05654 -0.00000 0.00000 -0.00005 -0.00005 3.05649 D77 1.26325 -0.00000 0.00000 -0.00005 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-0.00689 D96 3.13573 -0.00000 0.00000 0.00000 0.00000 3.13573 D97 -0.00478 -0.00000 0.00000 0.00000 0.00000 -0.00478 D98 -3.14010 -0.00000 0.00000 -0.00000 -0.00000 -3.14010 D99 3.12451 -0.00000 0.00000 0.00000 0.00000 3.12451 D100 -0.01082 0.00000 0.00000 0.00000 0.00000 -0.01082 D101 -0.00135 0.00000 0.00000 0.00000 0.00000 -0.00135 D102 -3.13954 0.00000 0.00000 0.00000 0.00000 -3.13954 D103 3.13399 0.00000 0.00000 0.00000 0.00000 3.13399 D104 -0.00420 0.00000 0.00000 0.00000 0.00000 -0.00420 D105 0.00328 0.00000 0.00000 -0.00000 -0.00000 0.00328 D106 -3.14003 0.00000 0.00000 -0.00000 -0.00000 -3.14003 D107 3.14146 0.00000 0.00000 0.00000 0.00000 3.14146 D108 -0.00185 0.00000 0.00000 0.00000 0.00000 -0.00185 D109 0.00090 -0.00000 0.00000 -0.00000 -0.00000 0.00090 D110 3.14146 0.00000 0.00000 -0.00000 -0.00000 3.14146 D111 -3.13897 -0.00000 0.00000 -0.00000 -0.00000 -3.13897 D112 0.00159 0.00000 0.00000 -0.00000 -0.00000 0.00159 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000269 0.000006 NO RMS Displacement 0.000054 0.000004 NO Predicted change in Energy=-3.247457D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.698574 5.255641 7.297012 2 9 0 -1.098348 8.020827 3.889163 3 9 0 3.916374 9.708283 4.006334 4 8 0 3.114796 5.639118 4.848457 5 1 0 3.293439 5.419490 3.912416 6 7 0 5.245601 7.458529 0.932373 7 7 0 4.379185 6.034011 2.446632 8 7 0 4.970334 7.082094 3.068878 9 7 0 2.057536 7.509889 8.469825 10 7 0 -0.507631 9.397674 15.390524 11 6 0 4.568162 6.309405 1.168469 12 6 0 5.475851 7.918198 2.150818 13 6 0 4.955342 7.170379 4.519009 14 6 0 3.553382 6.928342 5.047701 15 6 0 2.441461 8.032677 4.942313 16 6 0 1.081349 7.560673 4.600058 17 6 0 0.135990 8.437653 4.212769 18 6 0 0.376349 9.857375 4.376318 19 6 0 1.664925 10.258621 4.339057 20 6 0 2.680433 9.398543 4.454161 21 6 0 3.101049 7.551045 6.299577 22 6 0 2.320432 6.882275 7.360409 23 6 0 1.044171 5.475834 8.866480 24 6 0 1.333854 6.725496 9.339874 25 6 0 0.939465 7.282822 10.648354 26 6 0 0.403357 6.470802 11.655535 27 6 0 0.027324 7.009766 12.875258 28 6 0 0.189785 8.380478 13.107066 29 6 0 0.730939 9.201233 12.111698 30 6 0 1.101429 8.651346 10.894523 31 6 0 -0.195916 8.943268 14.370002 32 1 0 4.204456 5.657423 0.387780 33 1 0 5.989680 8.831484 2.410329 34 1 0 0.851260 6.506390 4.679704 35 1 0 -0.454277 10.488424 4.687085 36 1 0 3.741170 8.326415 6.707722 37 1 0 0.481581 4.685497 9.341267 38 1 0 0.286081 5.404498 11.497204 39 1 0 -0.385563 6.374025 13.650071 40 1 0 0.857362 10.262435 12.293591 41 1 0 1.521048 9.280566 10.118876 42 1 0 5.341373 8.145067 4.804011 43 1 0 5.601833 6.391987 4.932298 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.204082 0.000000 3 F 5.964328 5.292322 0.000000 4 O 2.854498 4.933900 4.231997 0.000000 5 H 3.745121 5.104438 4.334814 0.977917 0.000000 6 N 7.612013 7.021715 4.034535 4.815215 4.104786 7 N 5.596224 6.002641 4.018350 2.742879 1.924839 8 N 5.649554 6.195401 2.981027 2.948238 2.507546 9 N 2.566316 5.585976 5.311399 4.210925 5.164029 10 N 9.355678 11.598532 12.217531 11.763669 12.728748 11 C 6.848649 6.514636 4.475564 4.012962 3.153746 12 C 6.916671 6.800917 3.013190 4.248063 3.756287 13 C 4.689356 6.145497 2.789847 2.416797 2.489074 14 C 3.361196 4.916740 2.990699 1.376283 1.906063 15 C 3.715968 3.693171 2.420554 2.488235 2.935183 16 C 3.601069 2.338417 3.605843 2.808733 3.154498 17 C 4.698875 1.342407 3.993547 4.136324 4.378242 18 C 5.608448 2.405194 3.562428 5.051307 5.330989 19 C 5.812094 3.584105 2.341495 4.868411 5.123600 20 C 5.119520 4.061590 1.350569 3.804921 4.062281 21 C 2.868918 4.864743 3.252290 2.400293 3.206100 22 C 1.742603 5.003390 4.667244 2.913135 3.869772 23 C 1.714631 5.986740 7.055791 4.523125 5.441059 24 C 2.542986 6.107679 6.634235 4.952252 5.916327 25 C 3.989637 7.098168 7.672110 6.408793 7.374690 26 C 4.706477 8.060659 9.018472 7.374273 8.331489 27 C 6.081682 9.112589 10.053084 8.708656 9.671040 28 C 6.767406 9.314417 9.923399 9.180162 10.146019 29 C 6.299620 8.505864 8.723589 8.433630 9.385958 30 C 4.982919 7.369643 7.515862 7.048552 7.999976 31 C 8.198468 10.559984 11.175947 10.608395 11.573837 32 H 7.360595 6.779756 5.439337 4.591876 3.648235 33 H 7.421584 7.285894 2.759457 4.939699 4.600834 34 H 3.022022 2.592190 4.483355 2.429863 2.781065 35 H 6.231253 2.672179 4.491618 6.023296 6.351345 36 H 3.734851 5.608796 3.039367 3.327278 4.057636 37 H 2.446450 6.583771 8.092447 5.294201 6.157737 38 H 4.433837 8.163584 9.370951 7.229281 8.159254 39 H 6.779069 9.924482 11.073645 9.500580 10.453140 40 H 7.123301 8.915380 8.851173 9.049922 9.981617 41 H 4.918786 6.874409 6.579034 6.601325 7.521264 42 H 5.275776 6.505566 2.260654 3.352522 3.523882 43 H 4.703040 6.973785 3.833536 2.599846 2.704550 6 7 8 9 10 6 N 0.000000 7 N 2.252311 0.000000 8 N 2.186807 1.354668 0.000000 9 N 8.184105 6.621716 6.151230 0.000000 10 N 15.681138 14.238663 13.681848 7.618391 0.000000 11 C 1.354677 1.321081 2.090537 7.813719 15.413238 12 C 1.322467 2.200077 1.340690 7.195932 14.604133 13 C 3.609881 2.432702 1.452894 4.911363 12.369104 14 C 4.481141 2.871818 2.438675 3.779773 11.382593 15 C 4.926709 3.738698 3.287638 3.586648 10.941913 16 C 5.550076 4.224176 4.206870 3.991317 11.060451 17 C 6.150431 5.186659 5.149457 4.761892 11.237353 18 C 6.428440 5.862124 5.524154 5.009379 11.059180 19 C 5.680428 5.366173 4.757038 4.977240 11.295846 20 C 4.769353 4.270363 3.539575 4.481135 11.391567 21 C 5.780531 4.333614 3.761856 2.408441 9.953789 22 C 7.085783 5.394740 5.047687 1.301468 8.877383 23 C 9.194190 7.255917 7.183803 2.306864 7.768659 24 C 9.301891 7.567627 7.257861 1.376944 6.866001 25 C 10.628921 8.981060 8.587005 2.459193 5.390256 26 C 11.807164 10.040014 9.744826 3.736945 4.831835 27 C 13.040870 11.342267 10.981970 4.876446 3.509251 28 C 13.214931 11.691956 11.193957 5.074488 2.595237 29 C 12.181810 10.805299 10.209594 4.228918 3.510462 30 C 10.855478 9.431914 8.869707 2.845387 4.833229 31 C 14.573415 13.098171 12.564614 6.476474 1.159791 32 H 2.150476 2.100290 3.131220 8.565065 16.164020 33 H 2.150119 3.228136 2.129111 7.343422 14.526564 34 H 5.853144 4.201905 4.460153 4.102089 11.177109 35 H 7.467713 6.944334 6.606669 5.430470 10.759005 36 H 6.030853 4.880478 4.037371 2.570281 9.725788 37 H 10.054606 8.034041 8.076847 3.349663 7.731537 38 H 11.850381 9.953021 9.787402 4.090935 5.633239 39 H 13.950842 12.179306 11.880600 5.838996 3.490921 40 H 12.497831 11.280310 10.588977 4.861904 3.493137 41 H 10.078886 8.807519 8.150664 2.478404 5.649737 42 H 3.933203 3.307506 2.068397 4.962381 12.159528 43 H 4.154974 2.793125 2.085036 5.130872 12.479351 11 12 13 14 15 11 C 0.000000 12 C 2.092158 0.000000 13 C 3.480992 2.537418 0.000000 14 C 4.057253 3.614918 1.517758 0.000000 15 C 4.662019 4.124691 2.691160 1.570679 0.000000 16 C 5.049687 5.043634 3.894448 2.590594 1.479808 17 C 5.782849 5.747659 4.992587 3.828015 2.451823 18 C 6.360007 5.892214 5.311072 4.373046 2.813283 19 C 5.837613 4.978868 4.516245 3.893483 2.433466 20 C 4.888974 3.912949 3.184985 2.686304 1.470031 21 C 5.479266 4.794443 2.598794 1.469544 1.584042 22 C 6.612154 6.178158 3.885782 2.621241 2.680533 23 C 8.507216 8.408629 6.088452 4.794684 4.887632 24 C 8.798053 8.382196 6.045977 4.836342 4.719540 25 C 10.197215 9.653528 7.328627 6.190762 5.947871 26 C 11.284954 10.870363 8.493525 7.334539 7.187535 27 C 12.576113 12.063386 9.702476 8.585474 8.354999 28 C 12.883696 12.173560 9.895938 8.853014 8.476685 29 C 11.951619 11.107632 8.922941 7.939287 7.462673 30 C 10.587684 9.804359 7.595597 6.570095 6.132474 31 C 14.279851 13.510298 11.257027 10.248047 9.831900 32 H 1.080203 3.136216 4.463174 4.873807 5.430815 33 H 3.150208 1.079563 2.876744 4.063647 4.431579 34 H 5.116926 5.456675 4.160553 2.759516 2.219742 35 H 7.420900 6.942991 6.348358 5.372668 3.805409 36 H 5.952778 4.892967 2.757009 2.178426 2.211830 37 H 9.280725 9.332505 7.031597 5.735942 5.864771 38 H 11.217746 10.982136 8.579950 7.388737 7.383737 39 H 13.428848 12.998980 10.608287 9.477517 9.304206 40 H 12.375977 11.388666 9.316564 8.419479 7.843626 41 H 9.910726 8.999247 6.899694 5.948122 5.403812 42 H 4.145440 2.666268 1.086398 2.176400 2.905383 43 H 3.904062 3.175188 1.093001 2.120647 3.560887 16 17 18 19 20 16 C 0.000000 17 C 1.346399 0.000000 18 C 2.412867 1.449183 0.000000 19 C 2.772654 2.381075 1.350117 0.000000 20 C 2.440517 2.730526 2.350615 1.335755 0.000000 21 C 2.639629 3.732615 4.054882 3.638277 2.644944 22 C 3.100820 4.135048 4.640633 4.577988 3.861021 23 C 4.748714 5.590544 6.309155 6.614979 6.126464 24 C 4.819454 5.536567 5.946627 6.131945 5.729630 25 C 6.056336 6.587561 6.803223 7.013479 6.773129 26 C 7.171279 7.702906 8.028487 8.334865 8.100403 27 C 8.360227 8.780056 8.970098 9.279198 9.146590 28 C 8.592796 8.894644 8.856748 9.087433 9.061598 29 C 7.696684 7.958021 7.771252 7.899641 7.904260 30 C 6.388291 6.754523 6.668376 6.773108 6.673067 31 C 9.949612 10.175225 10.051706 10.286532 10.334630 32 H 5.578480 6.237999 6.942797 6.575168 5.731848 33 H 5.522824 6.137554 6.035483 4.945727 3.930638 34 H 1.082034 2.111733 3.398041 3.854521 3.429475 35 H 3.307182 2.186105 1.088457 2.159849 3.326936 36 H 3.478973 4.385714 4.370504 3.695238 2.711671 37 H 5.577223 6.363930 7.170085 7.581697 7.136636 38 H 7.269949 7.892119 8.399004 8.758013 8.443327 39 H 9.244604 9.674361 9.935629 10.295124 10.154448 40 H 8.157213 8.315641 7.942207 7.995422 8.094848 41 H 5.797302 6.124621 5.883877 5.863752 5.783346 42 H 4.304755 5.247016 5.269382 4.266095 2.962127 43 H 4.680917 5.880298 6.294737 5.549959 4.219309 21 22 23 24 25 21 C 0.000000 22 C 1.477153 0.000000 23 C 3.889246 2.423875 0.000000 24 C 3.612190 2.217251 1.367359 0.000000 25 C 4.863769 3.588606 2.539929 1.475897 0.000000 26 C 6.093500 4.721504 3.029757 2.508580 1.400429 27 C 7.278760 5.973957 4.411035 3.779784 2.421913 28 C 7.450189 6.309385 5.210519 4.270784 2.795020 29 C 6.490092 5.520761 4.950571 3.765075 2.421810 30 C 5.130563 4.135885 3.768304 2.485931 1.399889 31 C 8.828365 7.727490 6.621908 5.706215 4.230465 32 H 6.304971 7.325800 9.050344 9.461560 10.889511 33 H 5.010984 6.462668 8.797745 8.609907 9.786116 34 H 2.962574 3.079925 4.316057 4.690212 6.019585 35 H 4.885557 5.277309 6.696174 6.245438 6.910509 36 H 1.085143 2.128388 4.478822 3.909775 4.946435 37 H 4.932024 3.482960 1.080076 2.210875 2.943506 38 H 6.288643 4.841021 2.738704 2.738053 2.162304 39 H 8.220195 6.865900 5.072833 4.653786 3.404691 40 H 6.950825 6.156488 5.889952 4.632648 3.404650 41 H 4.480478 3.741652 4.033843 2.677736 2.146991 42 H 2.758375 4.154021 6.488020 6.216868 7.367266 43 H 3.076815 4.111411 6.090108 6.144397 7.429977 26 27 28 29 30 26 C 0.000000 27 C 1.385499 0.000000 28 C 2.408199 1.399636 0.000000 29 C 2.787589 2.425000 1.399016 0.000000 30 C 2.412719 2.787793 2.408279 1.386057 0.000000 31 C 3.720289 2.454083 1.435446 2.454699 3.721193 32 H 11.919405 13.236856 13.612966 12.730835 11.357112 33 H 11.056837 12.181259 12.176303 11.041178 9.793314 34 H 6.990286 8.252234 8.658533 7.906402 6.579316 35 H 8.089260 8.909499 8.703697 7.628006 6.657880 36 H 6.250211 7.318791 7.318938 6.247380 4.960153 37 H 2.923913 4.254135 5.283869 5.303710 4.304042 38 H 1.084356 2.131402 3.384877 3.871783 3.401476 39 H 2.147077 1.083965 2.156788 3.406799 3.871741 40 H 3.871655 3.406927 2.156191 1.084074 2.147689 41 H 3.391951 3.871096 3.392890 2.145205 1.083341 42 H 8.609909 9.730007 9.774201 8.704819 7.438265 43 H 8.498958 9.723550 10.003559 9.119280 7.804260 31 32 33 34 35 31 C 0.000000 32 H 15.022070 0.000000 33 H 13.465061 4.165620 0.000000 34 H 10.046732 5.512284 6.079431 0.000000 35 H 9.808830 7.970344 7.032328 4.190594 0.000000 36 H 8.636648 6.876032 4.876318 3.972018 5.134105 37 H 6.623880 9.745223 9.775800 5.018216 7.497414 38 H 4.583469 11.782908 11.262618 6.929062 8.530660 39 H 2.674934 14.052408 13.153503 9.056199 9.862461 40 H 2.676019 13.196874 11.227964 8.489946 7.722072 41 H 4.597153 10.724834 8.921437 6.142415 5.904675 42 H 11.081827 5.194617 2.573166 4.781404 6.252564 43 H 11.366318 4.810913 3.530140 4.758659 7.315558 36 37 38 39 40 36 H 0.000000 37 H 5.551285 0.000000 38 H 6.588958 2.281062 0.000000 39 H 8.308909 4.708382 2.454777 0.000000 40 H 6.577724 6.321365 4.955819 4.301701 0.000000 41 H 4.180349 4.774917 4.295211 4.955047 2.476677 42 H 2.493522 7.494858 8.824144 10.685840 8.982394 43 H 3.218106 6.969083 8.504725 10.575860 9.574916 41 42 43 41 H 0.000000 42 H 6.643194 0.000000 43 H 7.203977 1.776959 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3249903 0.0642609 0.0618947 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.0075558587 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2862.9734347997 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ 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-94797.chk" B after Tr= -0.000006 -0.000009 0.000004 Rot= 1.000000 0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36561243. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 2662. Iteration 1 A*A^-1 deviation from orthogonality is 2.24D-15 for 2706 2506. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 2662. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 1807 1314. Error on total polarization charges = 0.00838 SCF Done: E(RwB97XD) = -1754.31092692 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 0.000001740 -0.000000385 0.000000198 2 9 -0.000000166 -0.000002446 -0.000000144 3 9 -0.000001323 0.000001158 -0.000000025 4 8 0.000001566 0.000000776 0.000000217 5 1 0.000001658 0.000000519 0.000000064 6 7 0.000000177 0.000001942 0.000000120 7 7 0.000001636 0.000001162 0.000000057 8 7 0.000000197 0.000002014 0.000000233 9 7 -0.000000109 -0.000000055 -0.000000241 10 7 -0.000001722 -0.000001425 -0.000000340 11 6 0.000001015 0.000001383 0.000000246 12 6 0.000000328 0.000001722 0.000000092 13 6 0.000000305 0.000001933 0.000000156 14 6 0.000000074 0.000000200 0.000000101 15 6 -0.000000015 0.000000680 0.000000216 16 6 0.000000063 -0.000000874 -0.000000040 17 6 -0.000000444 -0.000001652 -0.000000163 18 6 -0.000001399 -0.000001361 -0.000000214 19 6 -0.000001665 -0.000000551 -0.000000166 20 6 -0.000001434 0.000000181 -0.000000235 21 6 0.000000355 0.000000628 -0.000000051 22 6 0.000000298 0.000000287 0.000000126 23 6 0.000001434 -0.000000600 -0.000000021 24 6 0.000000483 -0.000000484 0.000000101 25 6 0.000000070 -0.000000593 -0.000000010 26 6 0.000000608 -0.000000896 -0.000000090 27 6 0.000000172 -0.000001065 -0.000000038 28 6 -0.000000883 -0.000001136 -0.000000276 29 6 -0.000001385 -0.000000733 -0.000000139 30 6 -0.000000914 -0.000000677 -0.000000119 31 6 -0.000001092 -0.000001176 0.000000130 32 1 0.000001625 0.000001089 0.000000159 33 1 -0.000000710 0.000002488 0.000000118 34 1 0.000000826 -0.000001067 0.000000022 35 1 -0.000001953 -0.000001921 -0.000000246 36 1 -0.000000450 0.000001036 0.000000096 37 1 0.000001879 -0.000001073 0.000000115 38 1 0.000001344 -0.000001121 0.000000044 39 1 0.000000565 -0.000001420 -0.000000016 40 1 -0.000002121 -0.000000600 -0.000000192 41 1 -0.000001317 -0.000000254 -0.000000157 42 1 -0.000000322 0.000002126 0.000000096 43 1 0.000001004 0.000002242 0.000000216 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002488 RMS 0.000000975 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000234 RMS 0.000000065 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= -2.91D-11 DEPred=-3.25D-11 R= 8.96D-01 Trust test= 8.96D-01 RLast= 1.48D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 ITU= 0 0 -1 -1 0 -1 -1 0 -1 0 0 0 0 -1 -1 0 -1 -1 0 -1 ITU= 0 -1 -1 -1 -1 0 0 0 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 ITU= -1 0 0 -1 0 -1 -1 0 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 ITU= 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 Eigenvalues --- 0.00221 0.00268 0.00364 0.00982 0.01164 Eigenvalues --- 0.01276 0.01558 0.01590 0.01688 0.01818 Eigenvalues --- 0.01867 0.01975 0.01990 0.02057 0.02102 Eigenvalues --- 0.02117 0.02144 0.02158 0.02165 0.02198 Eigenvalues --- 0.02212 0.02226 0.02257 0.02274 0.02391 Eigenvalues --- 0.02466 0.02530 0.02553 0.02601 0.02808 Eigenvalues --- 0.03241 0.03550 0.05079 0.05411 0.05500 Eigenvalues --- 0.05827 0.06322 0.06630 0.07126 0.07309 Eigenvalues --- 0.07927 0.08263 0.09242 0.10426 0.12347 Eigenvalues --- 0.13162 0.15153 0.15855 0.15914 0.15969 Eigenvalues --- 0.15994 0.16002 0.16010 0.16038 0.16131 Eigenvalues --- 0.16734 0.17801 0.19288 0.20636 0.20838 Eigenvalues --- 0.22017 0.22683 0.22863 0.22987 0.23846 Eigenvalues --- 0.24036 0.24290 0.24661 0.24779 0.25018 Eigenvalues --- 0.25125 0.25535 0.25858 0.26033 0.28261 Eigenvalues --- 0.29539 0.30095 0.30459 0.30981 0.32474 Eigenvalues --- 0.33237 0.34041 0.34414 0.34843 0.35014 Eigenvalues --- 0.35158 0.35204 0.35291 0.35391 0.35418 Eigenvalues --- 0.35447 0.35474 0.35625 0.35705 0.35792 Eigenvalues --- 0.36005 0.36223 0.36906 0.40672 0.42211 Eigenvalues --- 0.42425 0.42616 0.44231 0.45842 0.46643 Eigenvalues --- 0.46832 0.47933 0.48364 0.49100 0.50498 Eigenvalues --- 0.51287 0.51421 0.52036 0.52742 0.53523 Eigenvalues --- 0.55032 0.56215 0.56862 0.58200 0.61259 Eigenvalues --- 0.64732 0.68179 1.28582 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 134 133 132 131 130 129 128 127 126 125 RFO step: Lambda=-7.47349015D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.47596 0.52404 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002564 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29304 0.00000 0.00000 0.00000 0.00000 3.29304 R2 3.24018 -0.00000 0.00000 0.00000 0.00000 3.24018 R3 2.53678 -0.00000 0.00000 -0.00000 0.00000 2.53678 R4 2.55221 0.00000 0.00000 0.00000 0.00000 2.55221 R5 1.84800 0.00000 0.00000 0.00000 0.00000 1.84800 R6 2.60080 -0.00000 -0.00000 -0.00000 -0.00000 2.60080 R7 2.55997 -0.00000 -0.00000 0.00000 -0.00000 2.55997 R8 2.49910 -0.00000 -0.00000 0.00000 -0.00000 2.49910 R9 2.55995 0.00000 0.00000 -0.00000 0.00000 2.55995 R10 2.49648 -0.00000 -0.00000 -0.00000 -0.00000 2.49648 R11 2.53354 -0.00000 0.00000 -0.00000 0.00000 2.53354 R12 2.74557 0.00000 -0.00000 -0.00000 -0.00000 2.74557 R13 2.45942 -0.00000 -0.00000 -0.00000 -0.00000 2.45942 R14 2.60205 0.00000 0.00000 0.00000 0.00000 2.60205 R15 2.19169 -0.00000 -0.00000 -0.00000 -0.00000 2.19169 R16 2.04129 0.00000 0.00000 0.00000 0.00000 2.04129 R17 2.04008 0.00000 0.00000 0.00000 0.00000 2.04008 R18 2.86815 0.00000 0.00000 -0.00000 0.00000 2.86815 R19 2.05300 0.00000 0.00000 -0.00000 0.00000 2.05300 R20 2.06547 0.00000 0.00000 0.00000 0.00000 2.06547 R21 2.96815 0.00000 0.00000 0.00000 0.00000 2.96816 R22 2.77704 -0.00000 -0.00000 -0.00000 -0.00000 2.77703 R23 2.79643 0.00000 -0.00000 0.00000 -0.00000 2.79643 R24 2.77796 0.00000 -0.00000 0.00000 -0.00000 2.77796 R25 2.99341 0.00000 -0.00000 -0.00000 -0.00000 2.99341 R26 2.54433 -0.00000 0.00000 0.00000 0.00000 2.54433 R27 2.04475 0.00000 0.00000 0.00000 0.00000 2.04475 R28 2.73856 0.00000 -0.00000 -0.00000 -0.00000 2.73856 R29 2.55135 -0.00000 0.00000 -0.00000 0.00000 2.55135 R30 2.05689 0.00000 0.00000 0.00000 0.00000 2.05689 R31 2.52421 -0.00000 -0.00000 -0.00000 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-0.00185 D109 0.00090 0.00000 0.00000 -0.00000 0.00000 0.00090 D110 3.14146 0.00000 0.00000 0.00000 0.00000 3.14146 D111 -3.13897 0.00000 0.00000 -0.00000 0.00000 -3.13897 D112 0.00159 -0.00000 0.00000 -0.00000 0.00000 0.00159 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 0.000026 0.000004 NO Predicted change in Energy=-2.716835D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.698610 5.255625 7.297024 2 9 0 -1.098346 8.020856 3.889203 3 9 0 3.916390 9.708279 4.006342 4 8 0 3.114789 5.639115 4.848449 5 1 0 3.293428 5.419490 3.912406 6 7 0 5.245581 7.458531 0.932362 7 7 0 4.379173 6.034007 2.446619 8 7 0 4.970326 7.082087 3.068866 9 7 0 2.057543 7.509884 8.469824 10 7 0 -0.507676 9.397686 15.390499 11 6 0 4.568142 6.309407 1.168457 12 6 0 5.475840 7.918193 2.150807 13 6 0 4.955344 7.170366 4.518998 14 6 0 3.553385 6.928334 5.047698 15 6 0 2.441471 8.032680 4.942326 16 6 0 1.081354 7.560686 4.600082 17 6 0 0.135998 8.437672 4.212799 18 6 0 0.376367 9.857393 4.376347 19 6 0 1.664946 10.258631 4.339078 20 6 0 2.680449 9.398546 4.454174 21 6 0 3.101067 7.551035 6.299580 22 6 0 2.320450 6.882266 7.360413 23 6 0 1.044198 5.475821 8.866488 24 6 0 1.333865 6.725489 9.339875 25 6 0 0.939465 7.282819 10.648349 26 6 0 0.403378 6.470797 11.655539 27 6 0 0.027334 7.009765 12.875258 28 6 0 0.189764 8.380483 13.107052 29 6 0 0.730897 9.201241 12.111674 30 6 0 1.101398 8.651349 10.894505 31 6 0 -0.195949 8.943277 14.369983 32 1 0 4.204430 5.657429 0.387767 33 1 0 5.989671 8.831478 2.410319 34 1 0 0.851257 6.506405 4.679730 35 1 0 -0.454252 10.488448 4.687120 36 1 0 3.741198 8.326396 6.707725 37 1 0 0.481613 4.685482 9.341279 38 1 0 0.286127 5.404488 11.497219 39 1 0 -0.385537 6.374023 13.650078 40 1 0 0.857295 10.262447 12.293556 41 1 0 1.521002 9.280572 10.118850 42 1 0 5.341381 8.145050 4.804002 43 1 0 5.601833 6.391969 4.932279 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.204105 0.000000 3 F 5.964333 5.292324 0.000000 4 O 2.854497 4.933897 4.231997 0.000000 5 H 3.745121 5.104441 4.334815 0.977917 0.000000 6 N 7.612012 7.021718 4.034535 4.815214 4.104784 7 N 5.596224 6.002652 4.018355 2.742880 1.924839 8 N 5.649550 6.195403 2.981028 2.948237 2.507545 9 N 2.566316 5.585947 5.311395 4.210927 5.164031 10 N 9.355678 11.598464 12.217523 11.763670 12.728749 11 C 6.848650 6.514645 4.475568 4.012962 3.153745 12 C 6.916668 6.800918 3.013188 4.248062 3.756285 13 C 4.689347 6.145497 2.789847 2.416797 2.489073 14 C 3.361193 4.916739 2.990700 1.376282 1.906063 15 C 3.715977 3.693171 2.420554 2.488237 2.935188 16 C 3.601085 2.338417 3.605844 2.808733 3.154503 17 C 4.698897 1.342407 3.993548 4.136323 4.378244 18 C 5.608471 2.405194 3.562429 5.051306 5.330991 19 C 5.812113 3.584105 2.341495 4.868411 5.123601 20 C 5.119532 4.061590 1.350569 3.804921 4.062283 21 C 2.868918 4.864742 3.252291 2.400294 3.206102 22 C 1.742603 5.003384 4.667244 2.913136 3.869773 23 C 1.714631 5.986740 7.055793 4.523124 5.441060 24 C 2.542986 6.107655 6.634233 4.952253 5.916328 25 C 3.989636 7.098128 7.672106 6.408794 7.374691 26 C 4.706477 8.060635 9.018468 7.374275 8.331491 27 C 6.081682 9.112554 10.053079 8.708658 9.671041 28 C 6.767405 9.314359 9.923392 9.180163 10.146020 29 C 6.299620 8.505790 8.723581 8.433631 9.385957 30 C 4.982918 7.369576 7.515855 7.048553 7.999976 31 C 8.198467 10.559920 11.175939 10.608397 11.573838 32 H 7.360599 6.779769 5.439342 4.591877 3.648235 33 H 7.421578 7.285890 2.759450 4.939697 4.600832 34 H 3.022034 2.592190 4.483357 2.429862 2.781073 35 H 6.231280 2.672179 4.491618 6.023297 6.351348 36 H 3.734847 5.608798 3.039369 3.327278 4.057636 37 H 2.446451 6.583777 8.092450 5.294200 6.157737 38 H 4.433836 8.163581 9.370948 7.229283 8.159257 39 H 6.779069 9.924457 11.073640 9.500582 10.453142 40 H 7.123301 8.915291 8.851163 9.049923 9.981616 41 H 4.918785 6.874327 6.579026 6.601325 7.521263 42 H 5.275768 6.505564 2.260652 3.352521 3.523881 43 H 4.703025 6.973785 3.833535 2.599847 2.704550 6 7 8 9 10 6 N 0.000000 7 N 2.252311 0.000000 8 N 2.186807 1.354668 0.000000 9 N 8.184104 6.621720 6.151233 0.000000 10 N 15.681136 14.238668 13.681855 7.618392 0.000000 11 C 1.354677 1.321081 2.090537 7.813719 15.413237 12 C 1.322467 2.200077 1.340690 7.195932 14.604137 13 C 3.609881 2.432702 1.452894 4.911369 12.369118 14 C 4.481141 2.871821 2.438675 3.779774 11.382594 15 C 4.926712 3.738708 3.287642 3.586636 10.941894 16 C 5.550081 4.224188 4.206874 3.991294 11.060411 17 C 6.150433 5.186669 5.149459 4.761868 11.237301 18 C 6.428438 5.862131 5.524155 5.009361 11.059132 19 C 5.680424 5.366179 4.757038 4.977228 11.295815 20 C 4.769352 4.270370 3.539576 4.481127 11.391547 21 C 5.780531 4.333617 3.761856 2.408442 9.953791 22 C 7.085782 5.394743 5.047687 1.301468 8.877383 23 C 9.194189 7.255918 7.183801 2.306864 7.768659 24 C 9.301890 7.567630 7.257863 1.376944 6.866000 25 C 10.628919 8.981063 8.587008 2.459193 5.390256 26 C 11.807163 10.040017 9.744827 3.736944 4.831834 27 C 13.040868 11.342270 10.981972 4.876445 3.509251 28 C 13.214929 11.691959 11.193962 5.074488 2.595237 29 C 12.181808 10.805303 10.209601 4.228919 3.510462 30 C 10.855476 9.431917 8.869713 2.845388 4.833229 31 C 14.573413 13.098175 12.564620 6.476474 1.159791 32 H 2.150476 2.100290 3.131220 8.565066 16.164017 33 H 2.150119 3.228136 2.129111 7.343422 14.526569 34 H 5.853152 4.201920 4.460160 4.102061 11.177065 35 H 7.467710 6.944342 6.606670 5.430451 10.758947 36 H 6.030853 4.880480 4.037370 2.570288 9.725799 37 H 10.054605 8.034042 8.076845 3.349663 7.731535 38 H 11.850379 9.953024 9.787400 4.090933 5.633239 39 H 13.950841 12.179309 11.880601 5.838995 3.490920 40 H 12.497830 11.280314 10.588986 4.861906 3.493138 41 H 10.078884 8.807522 8.150672 2.478406 5.649737 42 H 3.933203 3.307506 2.068397 4.962387 12.159544 43 H 4.154974 2.793123 2.085035 5.130882 12.479375 11 12 13 14 15 11 C 0.000000 12 C 2.092158 0.000000 13 C 3.480992 2.537418 0.000000 14 C 4.057254 3.614917 1.517758 0.000000 15 C 4.662026 4.124691 2.691161 1.570680 0.000000 16 C 5.049697 5.043637 3.894448 2.590593 1.479808 17 C 5.782857 5.747659 4.992586 3.828015 2.451823 18 C 6.360011 5.892211 5.311072 4.373047 2.813283 19 C 5.837616 4.978864 4.516245 3.893484 2.433466 20 C 4.888978 3.912947 3.184986 2.686305 1.470031 21 C 5.479268 4.794442 2.598793 1.469544 1.584042 22 C 6.612156 6.178157 3.885782 2.621241 2.680531 23 C 8.507217 8.408627 6.088449 4.794682 4.887633 24 C 8.798054 8.382196 6.045980 4.836342 4.719532 25 C 10.197215 9.653529 7.328634 6.190762 5.947858 26 C 11.284955 10.870362 8.493528 7.334539 7.187527 27 C 12.576113 12.063387 9.702481 8.585474 8.354988 28 C 12.883695 12.173562 9.895949 8.853015 8.476668 29 C 11.951618 11.107636 8.922955 7.939289 7.462651 30 C 10.587683 9.804362 7.595610 6.570097 6.132453 31 C 14.279850 13.510301 11.257039 10.248048 9.831881 32 H 1.080203 3.136216 4.463174 4.873809 5.430824 33 H 3.150208 1.079563 2.876744 4.063645 4.431575 34 H 5.116940 5.456681 4.160553 2.759515 2.219742 35 H 7.420904 6.942988 6.348358 5.372670 3.805409 36 H 5.952779 4.892966 2.757006 2.178426 2.211830 37 H 9.280726 9.332503 7.031594 5.735940 5.864774 38 H 11.217748 10.982133 8.579946 7.388735 7.383734 39 H 13.428849 12.998979 10.608289 9.477517 9.304197 40 H 12.375975 11.388672 9.316583 8.419482 7.843600 41 H 9.910723 8.999252 6.899711 5.948125 5.403786 42 H 4.145440 2.666268 1.086398 2.176399 2.905381 43 H 3.904061 3.175188 1.093001 2.120648 3.560887 16 17 18 19 20 16 C 0.000000 17 C 1.346399 0.000000 18 C 2.412866 1.449183 0.000000 19 C 2.772654 2.381075 1.350117 0.000000 20 C 2.440518 2.730526 2.350615 1.335755 0.000000 21 C 2.639627 3.732615 4.054886 3.638281 2.644946 22 C 3.100813 4.135045 4.640634 4.577990 3.861022 23 C 4.748712 5.590547 6.309163 6.614986 6.126468 24 C 4.819436 5.536549 5.946616 6.131940 5.729625 25 C 6.056309 6.587530 6.803199 7.013465 6.773118 26 C 7.171262 7.702888 8.028474 8.334858 8.100397 27 C 8.360204 8.780029 8.970077 9.279185 9.146581 28 C 8.592761 8.894599 8.856708 9.087407 9.061581 29 C 7.696640 7.957963 7.771198 7.899606 7.904239 30 C 6.388248 6.754469 6.668328 6.773077 6.673048 31 C 9.949574 10.175176 10.051662 10.286503 10.334612 32 H 5.578493 6.238009 6.942804 6.575173 5.731853 33 H 5.522821 6.137549 6.035474 4.945718 3.930631 34 H 1.082034 2.111733 3.398041 3.854521 3.429475 35 H 3.307181 2.186105 1.088457 2.159849 3.326936 36 H 3.478972 4.385716 4.370510 3.695246 2.711676 37 H 5.577225 6.363937 7.170097 7.581707 7.136641 38 H 7.269944 7.892118 8.399007 8.758015 8.443326 39 H 9.244587 9.674342 9.935616 10.295115 10.154441 40 H 8.157161 8.315571 7.942139 7.995377 8.094821 41 H 5.797250 6.124554 5.883813 5.863710 5.783320 42 H 4.304753 5.247015 5.269380 4.266094 2.962126 43 H 4.680918 5.880298 6.294737 5.549959 4.219309 21 22 23 24 25 21 C 0.000000 22 C 1.477153 0.000000 23 C 3.889247 2.423875 0.000000 24 C 3.612191 2.217251 1.367359 0.000000 25 C 4.863770 3.588606 2.539929 1.475897 0.000000 26 C 6.093500 4.721502 3.029758 2.508580 1.400429 27 C 7.278759 5.973956 4.411035 3.779784 2.421913 28 C 7.450190 6.309385 5.210518 4.270784 2.795020 29 C 6.490094 5.520762 4.950570 3.765075 2.421810 30 C 5.130565 4.135886 3.768302 2.485931 1.399889 31 C 8.828366 7.727490 6.621908 5.706215 4.230465 32 H 6.304974 7.325803 9.050346 9.461561 10.889510 33 H 5.010980 6.462665 8.797742 8.609906 9.786117 34 H 2.962568 3.079912 4.316048 4.690188 6.019553 35 H 4.885562 5.277311 6.696185 6.245427 6.910482 36 H 1.085143 2.128389 4.478822 3.909779 4.946441 37 H 4.932024 3.482960 1.080076 2.210874 2.943505 38 H 6.288640 4.841019 2.738705 2.738052 2.162304 39 H 8.220194 6.865899 5.072834 4.653786 3.404691 40 H 6.950828 6.156489 5.889950 4.632648 3.404650 41 H 4.480483 3.741653 4.033842 2.677736 2.146991 42 H 2.758372 4.154021 6.488017 6.216871 7.367273 43 H 3.076813 4.111411 6.090104 6.144403 7.429990 26 27 28 29 30 26 C 0.000000 27 C 1.385499 0.000000 28 C 2.408199 1.399635 0.000000 29 C 2.787589 2.425000 1.399016 0.000000 30 C 2.412719 2.787793 2.408279 1.386057 0.000000 31 C 3.720289 2.454083 1.435446 2.454699 3.721193 32 H 11.919407 13.236856 13.612963 12.730830 11.357108 33 H 11.056835 12.181258 12.176306 11.041183 9.793318 34 H 6.990263 8.252205 8.658493 7.906353 6.579269 35 H 8.089247 8.909476 8.703650 7.627941 6.657823 36 H 6.250213 7.318795 7.318947 6.247394 4.960168 37 H 2.923914 4.254136 5.283868 5.303708 4.304039 38 H 1.084356 2.131403 3.384877 3.871783 3.401476 39 H 2.147077 1.083965 2.156788 3.406799 3.871741 40 H 3.871655 3.406927 2.156191 1.084074 2.147689 41 H 3.391951 3.871096 3.392890 2.145205 1.083341 42 H 8.609911 9.730012 9.774213 8.704837 7.438281 43 H 8.498963 9.723560 10.003579 9.119306 7.804284 31 32 33 34 35 31 C 0.000000 32 H 15.022066 0.000000 33 H 13.465064 4.165620 0.000000 34 H 10.046690 5.512302 6.079432 0.000000 35 H 9.808777 7.970351 7.032319 4.190594 0.000000 36 H 8.636658 6.876034 4.876314 3.972014 5.134113 37 H 6.623879 9.745225 9.775796 5.018210 7.497430 38 H 4.583469 11.782911 11.262612 6.929051 8.530666 39 H 2.674934 14.052409 13.153500 9.056177 9.862446 40 H 2.676019 13.196868 11.227972 8.489891 7.721989 41 H 4.597153 10.724828 8.921443 6.142361 5.904599 42 H 11.081840 5.194617 2.573165 4.781403 6.252562 43 H 11.366340 4.810912 3.530142 4.758660 7.315559 36 37 38 39 40 36 H 0.000000 37 H 5.551285 0.000000 38 H 6.588954 2.281067 0.000000 39 H 8.308910 4.708383 2.454777 0.000000 40 H 6.577743 6.321362 4.955820 4.301701 0.000000 41 H 4.180370 4.774914 4.295211 4.955047 2.476678 42 H 2.493519 7.494855 8.824140 10.685842 8.982418 43 H 3.218102 6.969077 8.504721 10.575866 9.574948 41 42 43 41 H 0.000000 42 H 6.643216 0.000000 43 H 7.204008 1.776959 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3249909 0.0642610 0.0618947 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.0079320792 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2862.9738110136 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ 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-94797.chk" B after Tr= 0.000005 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= 36561243. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2508. Iteration 1 A*A^-1 deviation from orthogonality is 2.67D-15 for 1916 1857. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 226. Iteration 1 A^-1*A deviation from orthogonality is 1.79D-15 for 2255 2164. Error on total polarization charges = 0.00838 SCF Done: E(RwB97XD) = -1754.31092692 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 0.000001499 -0.000000288 0.000000067 2 9 -0.000000214 -0.000002463 -0.000000203 3 9 -0.000001199 0.000001131 -0.000000067 4 8 0.000001531 0.000000669 0.000000134 5 1 0.000001667 0.000000568 0.000000149 6 7 0.000000419 0.000001809 0.000000162 7 7 0.000001217 0.000001245 0.000000135 8 7 0.000000478 0.000001856 0.000000208 9 7 0.000000100 -0.000000041 -0.000000053 10 7 -0.000001595 -0.000001381 -0.000000098 11 6 0.000001162 0.000001359 0.000000204 12 6 -0.000000015 0.000002030 0.000000024 13 6 0.000000344 0.000001863 0.000000190 14 6 0.000000294 0.000000628 0.000000088 15 6 -0.000000179 0.000000192 0.000000066 16 6 0.000000097 -0.000000852 -0.000000016 17 6 -0.000000344 -0.000001594 -0.000000128 18 6 -0.000001493 -0.000001348 -0.000000204 19 6 -0.000001882 -0.000000435 -0.000000196 20 6 -0.000001269 0.000000089 -0.000000008 21 6 0.000000186 0.000000617 0.000000021 22 6 0.000000423 0.000000208 0.000000074 23 6 0.000001412 -0.000000685 0.000000008 24 6 0.000000475 -0.000000448 0.000000030 25 6 0.000000050 -0.000000635 -0.000000037 26 6 0.000000491 -0.000000965 -0.000000010 27 6 0.000000120 -0.000000901 -0.000000005 28 6 -0.000000832 -0.000000995 -0.000000012 29 6 -0.000001361 -0.000000842 0.000000094 30 6 -0.000000868 -0.000000530 -0.000000064 31 6 -0.000001171 -0.000001408 -0.000000577 32 1 0.000001647 0.000001069 0.000000195 33 1 -0.000000704 0.000002437 0.000000113 34 1 0.000000859 -0.000001001 -0.000000016 35 1 -0.000001893 -0.000001963 -0.000000279 36 1 -0.000000494 0.000001077 0.000000050 37 1 0.000001893 -0.000001049 0.000000089 38 1 0.000001240 -0.000001068 -0.000000003 39 1 0.000000511 -0.000001404 -0.000000102 40 1 -0.000002003 -0.000000675 -0.000000196 41 1 -0.000001251 -0.000000278 -0.000000130 42 1 -0.000000310 0.000002126 0.000000098 43 1 0.000000957 0.000002275 0.000000203 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002463 RMS 0.000000959 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 0.000000120 Search for a local minimum. Step number 135 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 135 DE= -1.14D-11 DEPred=-2.72D-11 R= 4.18D-01 Trust test= 4.18D-01 RLast= 7.78D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 0 0 ITU= -1 0 0 -1 -1 0 -1 -1 0 -1 0 0 0 0 -1 -1 0 -1 -1 0 ITU= -1 0 -1 -1 -1 -1 0 0 0 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 ITU= -1 -1 0 0 -1 0 -1 -1 0 0 0 -1 0 -1 0 -1 -1 0 -1 0 ITU= -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 Eigenvalues --- 0.00221 0.00268 0.00364 0.00982 0.01164 Eigenvalues --- 0.01276 0.01558 0.01590 0.01688 0.01818 Eigenvalues --- 0.01867 0.01975 0.01990 0.02057 0.02102 Eigenvalues --- 0.02117 0.02144 0.02158 0.02165 0.02198 Eigenvalues --- 0.02212 0.02226 0.02257 0.02274 0.02391 Eigenvalues --- 0.02466 0.02530 0.02553 0.02601 0.02808 Eigenvalues --- 0.03241 0.03550 0.05079 0.05411 0.05500 Eigenvalues --- 0.05827 0.06322 0.06630 0.07126 0.07309 Eigenvalues --- 0.07927 0.08263 0.09242 0.10426 0.12347 Eigenvalues --- 0.13162 0.15153 0.15855 0.15914 0.15969 Eigenvalues --- 0.15994 0.16002 0.16010 0.16038 0.16131 Eigenvalues --- 0.16734 0.17801 0.19288 0.20636 0.20838 Eigenvalues --- 0.22017 0.22683 0.22863 0.22987 0.23846 Eigenvalues --- 0.24036 0.24290 0.24661 0.24779 0.25018 Eigenvalues --- 0.25125 0.25535 0.25858 0.26033 0.28261 Eigenvalues --- 0.29539 0.30095 0.30459 0.30981 0.32474 Eigenvalues --- 0.33237 0.34041 0.34414 0.34843 0.35014 Eigenvalues --- 0.35158 0.35204 0.35291 0.35391 0.35418 Eigenvalues --- 0.35447 0.35474 0.35625 0.35705 0.35792 Eigenvalues --- 0.36005 0.36223 0.36906 0.40672 0.42211 Eigenvalues --- 0.42425 0.42616 0.44231 0.45842 0.46643 Eigenvalues --- 0.46832 0.47933 0.48364 0.49100 0.50498 Eigenvalues --- 0.51287 0.51421 0.52036 0.52742 0.53523 Eigenvalues --- 0.55032 0.56215 0.56862 0.58200 0.61259 Eigenvalues --- 0.64732 0.68179 1.28582 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 135 134 133 132 131 130 129 128 127 126 RFO step: Lambda=-3.43524292D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.32493 0.67507 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002317 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29304 0.00000 -0.00000 -0.00000 -0.00000 3.29304 R2 3.24018 0.00000 -0.00000 0.00000 0.00000 3.24018 R3 2.53678 0.00000 -0.00000 0.00000 0.00000 2.53678 R4 2.55221 0.00000 -0.00000 0.00000 0.00000 2.55221 R5 1.84800 0.00000 -0.00000 0.00000 0.00000 1.84800 R6 2.60080 -0.00000 0.00000 -0.00000 0.00000 2.60080 R7 2.55997 0.00000 0.00000 -0.00000 -0.00000 2.55997 R8 2.49910 -0.00000 0.00000 -0.00000 -0.00000 2.49910 R9 2.55995 0.00000 -0.00000 0.00000 0.00000 2.55995 R10 2.49648 -0.00000 0.00000 0.00000 0.00000 2.49648 R11 2.53354 0.00000 -0.00000 0.00000 0.00000 2.53354 R12 2.74557 0.00000 0.00000 -0.00000 -0.00000 2.74557 R13 2.45942 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-0.00000 -0.00000 -0.00000 -0.00000 0.02182 D91 0.00885 0.00000 -0.00000 -0.00000 -0.00000 0.00884 D92 -3.12023 -0.00000 -0.00000 -0.00000 -0.00000 -3.12024 D93 3.13425 0.00000 0.00000 0.00000 0.00000 3.13425 D94 -0.00632 0.00000 0.00000 0.00000 0.00000 -0.00632 D95 -0.00689 0.00000 0.00000 0.00000 0.00000 -0.00689 D96 3.13573 -0.00000 0.00000 0.00000 0.00000 3.13573 D97 -0.00478 -0.00000 0.00000 0.00000 0.00000 -0.00478 D98 -3.14010 -0.00000 -0.00000 0.00000 -0.00000 -3.14010 D99 3.12451 -0.00000 0.00000 -0.00000 0.00000 3.12451 D100 -0.01082 0.00000 0.00000 -0.00000 0.00000 -0.01082 D101 -0.00135 0.00000 0.00000 0.00000 0.00000 -0.00135 D102 -3.13954 0.00000 -0.00000 0.00000 0.00000 -3.13954 D103 3.13399 0.00000 0.00000 0.00000 0.00000 3.13399 D104 -0.00420 0.00000 0.00000 0.00000 0.00000 -0.00420 D105 0.00328 0.00000 0.00000 -0.00000 -0.00000 0.00328 D106 -3.14003 0.00000 -0.00000 -0.00000 -0.00000 -3.14003 D107 3.14146 -0.00000 0.00000 -0.00000 -0.00000 3.14146 D108 -0.00185 0.00000 0.00000 -0.00000 -0.00000 -0.00185 D109 0.00090 -0.00000 -0.00000 -0.00000 -0.00000 0.00090 D110 3.14146 0.00000 -0.00000 0.00000 0.00000 3.14146 D111 -3.13897 -0.00000 -0.00000 -0.00000 -0.00000 -3.13897 D112 0.00159 0.00000 -0.00000 0.00000 -0.00000 0.00159 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000110 0.000006 NO RMS Displacement 0.000023 0.000004 NO Predicted change in Energy=-5.275380D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.698582 5.255637 7.297016 2 9 0 -1.098344 8.020831 3.889158 3 9 0 3.916381 9.708285 4.006348 4 8 0 3.114791 5.639118 4.848454 5 1 0 3.293437 5.419490 3.912414 6 7 0 5.245591 7.458534 0.932373 7 7 0 4.379190 6.034006 2.446630 8 7 0 4.970332 7.082093 3.068877 9 7 0 2.057535 7.509888 8.469825 10 7 0 -0.507634 9.397676 15.390522 11 6 0 4.568161 6.309404 1.168468 12 6 0 5.475842 7.918201 2.150818 13 6 0 4.955342 7.170375 4.519009 14 6 0 3.553381 6.928340 5.047701 15 6 0 2.441462 8.032680 4.942318 16 6 0 1.081350 7.560677 4.600062 17 6 0 0.135994 8.437656 4.212766 18 6 0 0.376353 9.857378 4.376310 19 6 0 1.664930 10.258624 4.339054 20 6 0 2.680437 9.398545 4.454165 21 6 0 3.101051 7.551043 6.299579 22 6 0 2.320434 6.882272 7.360410 23 6 0 1.044175 5.475831 8.866482 24 6 0 1.333854 6.725494 9.339875 25 6 0 0.939463 7.282821 10.648354 26 6 0 0.403360 6.470801 11.655537 27 6 0 0.027327 7.009766 12.875259 28 6 0 0.189784 8.380479 13.107065 29 6 0 0.730934 9.201234 12.111695 30 6 0 1.101424 8.651346 10.894521 31 6 0 -0.195916 8.943269 14.370001 32 1 0 4.204457 5.657421 0.387778 33 1 0 5.989664 8.831490 2.410329 34 1 0 0.851259 6.506394 4.679712 35 1 0 -0.454273 10.488430 4.687071 36 1 0 3.741176 8.326409 6.707724 37 1 0 0.481586 4.685493 9.341271 38 1 0 0.286087 5.404496 11.497207 39 1 0 -0.385557 6.374025 13.650075 40 1 0 0.857354 10.262436 12.293587 41 1 0 1.521040 9.280567 10.118872 42 1 0 5.341374 8.145061 4.804012 43 1 0 5.601831 6.391982 4.932295 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.204094 0.000000 3 F 5.964328 5.292325 0.000000 4 O 2.854499 4.933895 4.231998 0.000000 5 H 3.745123 5.104435 4.334818 0.977917 0.000000 6 N 7.612011 7.021700 4.034538 4.815213 4.104784 7 N 5.596228 6.002645 4.018362 2.742881 1.924841 8 N 5.649554 6.195395 2.981031 2.948237 2.507545 9 N 2.566316 5.585977 5.311392 4.210926 5.164031 10 N 9.355678 11.598535 12.217521 11.763669 12.728750 11 C 6.848651 6.514631 4.475575 4.012962 3.153745 12 C 6.916668 6.800903 3.013189 4.248061 3.756284 13 C 4.689353 6.145494 2.789847 2.416797 2.489073 14 C 3.361195 4.916738 2.990699 1.376282 1.906063 15 C 3.715971 3.693171 2.420554 2.488237 2.935188 16 C 3.601075 2.338417 3.605845 2.808731 3.154500 17 C 4.698886 1.342407 3.993549 4.136321 4.378240 18 C 5.608461 2.405193 3.562429 5.051305 5.330988 19 C 5.812105 3.584105 2.341495 4.868411 5.123600 20 C 5.119525 4.061590 1.350569 3.804921 4.062284 21 C 2.868918 4.864746 3.252286 2.400293 3.206101 22 C 1.742602 5.003394 4.667240 2.913136 3.869773 23 C 1.714631 5.986749 7.055788 4.523126 5.441062 24 C 2.542986 6.107684 6.634230 4.952253 5.916329 25 C 3.989637 7.098172 7.672102 6.408794 7.374692 26 C 4.706477 8.060666 9.018465 7.374275 8.331492 27 C 6.081682 9.112596 10.053076 8.708657 9.671042 28 C 6.767406 9.314421 9.923389 9.180163 10.146021 29 C 6.299620 8.505864 8.723579 8.433630 9.385959 30 C 4.982919 7.369643 7.515852 7.048552 7.999977 31 C 8.198468 10.559988 11.175937 10.608396 11.573839 32 H 7.360598 6.779754 5.439350 4.591877 3.648236 33 H 7.421579 7.285875 2.759447 4.939695 4.600831 34 H 3.022024 2.592189 4.483358 2.429861 2.781069 35 H 6.231270 2.672178 4.491618 6.023296 6.351345 36 H 3.734849 5.608801 3.039361 3.327277 4.057636 37 H 2.446451 6.583783 8.092445 5.294202 6.157739 38 H 4.433836 8.163594 9.370945 7.229283 8.159257 39 H 6.779069 9.924491 11.073637 9.500582 10.453142 40 H 7.123301 8.915378 8.851162 9.049922 9.981617 41 H 4.918786 6.874405 6.579024 6.601325 7.521265 42 H 5.275773 6.505564 2.260650 3.352521 3.523880 43 H 4.703036 6.973782 3.833535 2.599846 2.704548 6 7 8 9 10 6 N 0.000000 7 N 2.252311 0.000000 8 N 2.186807 1.354668 0.000000 9 N 8.184102 6.621720 6.151230 0.000000 10 N 15.681133 14.238667 13.681848 7.618391 0.000000 11 C 1.354677 1.321081 2.090537 7.813720 15.413239 12 C 1.322467 2.200077 1.340690 7.195929 14.604129 13 C 3.609881 2.432702 1.452894 4.911364 12.369105 14 C 4.481139 2.871822 2.438675 3.779773 11.382592 15 C 4.926707 3.738709 3.287641 3.586644 10.941908 16 C 5.550070 4.224185 4.206870 3.991313 11.060445 17 C 6.150418 5.186664 5.149452 4.761893 11.237355 18 C 6.428424 5.862128 5.524150 5.009385 11.059187 19 C 5.680415 5.366179 4.757035 4.977244 11.295850 20 C 4.769348 4.270373 3.539576 4.481134 11.391563 21 C 5.780528 4.333618 3.761856 2.408441 9.953789 22 C 7.085780 5.394744 5.047687 1.301468 8.877382 23 C 9.194189 7.255921 7.183803 2.306864 7.768659 24 C 9.301888 7.567632 7.257862 1.376944 6.866000 25 C 10.628918 8.981065 8.587005 2.459193 5.390256 26 C 11.807161 10.040018 9.744826 3.736945 4.831834 27 C 13.040867 11.342271 10.981970 4.876445 3.509251 28 C 13.214927 11.691960 11.193957 5.074487 2.595237 29 C 12.181805 10.805304 10.209595 4.228917 3.510462 30 C 10.855474 9.431918 8.869708 2.845387 4.833229 31 C 14.573411 13.098175 12.564614 6.476473 1.159791 32 H 2.150476 2.100290 3.131220 8.565068 16.164022 33 H 2.150119 3.228136 2.129111 7.343416 14.526557 34 H 5.853142 4.201917 4.460155 4.102079 11.177099 35 H 7.467695 6.944338 6.606665 5.430481 10.759018 36 H 6.030850 4.880481 4.037370 2.570283 9.725789 37 H 10.054604 8.034045 8.076847 3.349663 7.731537 38 H 11.850379 9.953025 9.787402 4.090935 5.633239 39 H 13.950840 12.179310 11.880600 5.838996 3.490920 40 H 12.497827 11.280315 10.588978 4.861904 3.493138 41 H 10.078881 8.807523 8.150665 2.478404 5.649737 42 H 3.933203 3.307506 2.068397 4.962382 12.159529 43 H 4.154975 2.793121 2.085035 5.130874 12.479354 11 12 13 14 15 11 C 0.000000 12 C 2.092158 0.000000 13 C 3.480992 2.537418 0.000000 14 C 4.057254 3.614916 1.517758 0.000000 15 C 4.662025 4.124687 2.691162 1.570681 0.000000 16 C 5.049690 5.043628 3.894447 2.590592 1.479807 17 C 5.782846 5.747646 4.992584 3.828014 2.451823 18 C 6.360002 5.892199 5.311072 4.373047 2.813283 19 C 5.837611 4.978856 4.516246 3.893485 2.433466 20 C 4.888977 3.912942 3.184986 2.686305 1.470031 21 C 5.479268 4.794440 2.598794 1.469544 1.584042 22 C 6.612156 6.178155 3.885782 2.621241 2.680532 23 C 8.507218 8.408626 6.088451 4.794683 4.887632 24 C 8.798055 8.382193 6.045978 4.836342 4.719538 25 C 10.197216 9.653525 7.328628 6.190762 5.947867 26 C 11.284956 10.870360 8.493525 7.334539 7.187533 27 C 12.576114 12.063383 9.702476 8.585473 8.354996 28 C 12.883697 12.173556 9.895939 8.853013 8.476680 29 C 11.951620 11.107628 8.922942 7.939286 7.462666 30 C 10.587685 9.804355 7.595598 6.570095 6.132468 31 C 14.279852 13.510294 11.257027 10.248046 9.831894 32 H 1.080203 3.136216 4.463174 4.873809 5.430823 33 H 3.150208 1.079563 2.876744 4.063642 4.431570 34 H 5.116933 5.456673 4.160552 2.759515 2.219742 35 H 7.420894 6.942976 6.348359 5.372671 3.805409 36 H 5.952778 4.892964 2.757007 2.178426 2.211830 37 H 9.280727 9.332503 7.031596 5.735942 5.864773 38 H 11.217748 10.982134 8.579949 7.388737 7.383736 39 H 13.428850 12.998976 10.608286 9.477517 9.304203 40 H 12.375977 11.388662 9.316566 8.419478 7.843619 41 H 9.910726 8.999244 6.899696 5.948122 5.403805 42 H 4.145440 2.666268 1.086398 2.176399 2.905383 43 H 3.904061 3.175191 1.093001 2.120648 3.560888 16 17 18 19 20 16 C 0.000000 17 C 1.346399 0.000000 18 C 2.412866 1.449183 0.000000 19 C 2.772654 2.381075 1.350117 0.000000 20 C 2.440517 2.730526 2.350615 1.335755 0.000000 21 C 2.639629 3.732618 4.054889 3.638283 2.644945 22 C 3.100819 4.135053 4.640642 4.577994 3.861022 23 C 4.748716 5.590553 6.309167 6.614987 6.126466 24 C 4.819451 5.536571 5.946636 6.131952 5.729629 25 C 6.056332 6.587564 6.803232 7.013485 6.773127 26 C 7.171277 7.702912 8.028497 8.334872 8.100403 27 C 8.360224 8.780061 8.970109 9.279204 9.146589 28 C 8.592791 8.894646 8.856756 9.087437 9.061595 29 C 7.696678 7.958021 7.771257 7.899644 7.904256 30 C 6.388284 6.754523 6.668382 6.773111 6.673063 31 C 9.949607 10.175227 10.051714 10.286536 10.334626 32 H 5.578487 6.237999 6.942795 6.575169 5.731854 33 H 5.522812 6.137535 6.035461 4.945707 3.930624 34 H 1.082034 2.111733 3.398041 3.854522 3.429475 35 H 3.307181 2.186105 1.088457 2.159849 3.326936 36 H 3.478973 4.385719 4.370514 3.695247 2.711674 37 H 5.577227 6.363940 7.170098 7.581707 7.136639 38 H 7.269949 7.892128 8.399017 8.758021 8.443328 39 H 9.244603 9.674368 9.935641 10.295131 10.154447 40 H 8.157205 8.315639 7.942210 7.995423 8.094842 41 H 5.797293 6.124618 5.883879 5.863753 5.783340 42 H 4.304754 5.247015 5.269382 4.266096 2.962128 43 H 4.680916 5.880297 6.294737 5.549960 4.219310 21 22 23 24 25 21 C 0.000000 22 C 1.477153 0.000000 23 C 3.889247 2.423875 0.000000 24 C 3.612190 2.217251 1.367359 0.000000 25 C 4.863769 3.588606 2.539929 1.475897 0.000000 26 C 6.093500 4.721503 3.029758 2.508580 1.400429 27 C 7.278759 5.973957 4.411035 3.779784 2.421913 28 C 7.450189 6.309385 5.210519 4.270784 2.795020 29 C 6.490092 5.520761 4.950571 3.765075 2.421810 30 C 5.130563 4.135885 3.768304 2.485931 1.399889 31 C 8.828364 7.727490 6.621908 5.706215 4.230465 32 H 6.304973 7.325803 9.050347 9.461563 10.889514 33 H 5.010977 6.462662 8.797740 8.609901 9.786110 34 H 2.962570 3.079919 4.316054 4.690205 6.019576 35 H 4.885566 5.277321 6.696191 6.245452 6.910523 36 H 1.085143 2.128388 4.478822 3.909776 4.946436 37 H 4.932025 3.482960 1.080076 2.210875 2.943506 38 H 6.288643 4.841021 2.738704 2.738053 2.162304 39 H 8.220195 6.865900 5.072833 4.653786 3.404691 40 H 6.950825 6.156488 5.889952 4.632648 3.404650 41 H 4.480479 3.741652 4.033843 2.677736 2.146991 42 H 2.758374 4.154021 6.488018 6.216868 7.367266 43 H 3.076815 4.111411 6.090106 6.144398 7.429980 26 27 28 29 30 26 C 0.000000 27 C 1.385499 0.000000 28 C 2.408199 1.399635 0.000000 29 C 2.787589 2.425000 1.399015 0.000000 30 C 2.412719 2.787793 2.408279 1.386057 0.000000 31 C 3.720289 2.454083 1.435446 2.454699 3.721193 32 H 11.919409 13.236859 13.612968 12.730837 11.357114 33 H 11.056831 12.181252 12.176296 11.041171 9.793307 34 H 6.990279 8.252226 8.658523 7.906390 6.579304 35 H 8.089277 8.909516 8.703711 7.628017 6.657891 36 H 6.250212 7.318792 7.318940 6.247382 4.960156 37 H 2.923913 4.254136 5.283869 5.303710 4.304042 38 H 1.084356 2.131403 3.384877 3.871783 3.401476 39 H 2.147077 1.083965 2.156788 3.406799 3.871741 40 H 3.871655 3.406926 2.156191 1.084074 2.147689 41 H 3.391951 3.871096 3.392890 2.145205 1.083341 42 H 8.609909 9.730007 9.774201 8.704820 7.438266 43 H 8.498958 9.723551 10.003562 9.119283 7.804264 31 32 33 34 35 31 C 0.000000 32 H 15.022072 0.000000 33 H 13.465054 4.165620 0.000000 34 H 10.046723 5.512295 6.079423 0.000000 35 H 9.808844 7.970340 7.032306 4.190594 0.000000 36 H 8.636649 6.876034 4.876311 3.972015 5.134118 37 H 6.623880 9.745227 9.775796 5.018214 7.497432 38 H 4.583469 11.782912 11.262612 6.929057 8.530679 39 H 2.674934 14.052411 13.153496 9.056193 9.862479 40 H 2.676019 13.196876 11.227956 8.489933 7.722080 41 H 4.597153 10.724835 8.921430 6.142402 5.904681 42 H 11.081827 5.194617 2.573166 4.781403 6.252566 43 H 11.366321 4.810911 3.530146 4.758658 7.315561 36 37 38 39 40 36 H 0.000000 37 H 5.551285 0.000000 38 H 6.588958 2.281063 0.000000 39 H 8.308909 4.708382 2.454777 0.000000 40 H 6.577727 6.321366 4.955819 4.301701 0.000000 41 H 4.180353 4.774917 4.295211 4.955047 2.476677 42 H 2.493520 7.494857 8.824143 10.685838 8.982397 43 H 3.218104 6.969081 8.504724 10.575861 9.574920 41 42 43 41 H 0.000000 42 H 6.643197 0.000000 43 H 7.203982 1.776959 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3249901 0.0642609 0.0618947 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.0073444490 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2862.9732233971 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ 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-94797.chk" B after Tr= -0.000005 -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= 36561243. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 747. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 2751 83. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 747. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 2520 1455. Error on total polarization charges = 0.00838 SCF Done: E(RwB97XD) = -1754.31092692 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 0.000001583 -0.000000392 0.000000106 2 9 -0.000000131 -0.000002431 -0.000000140 3 9 -0.000001358 0.000001041 -0.000000042 4 8 0.000001554 0.000000623 0.000000029 5 1 0.000001648 0.000000574 0.000000236 6 7 0.000000456 0.000001859 0.000000034 7 7 0.000001243 0.000001352 0.000000188 8 7 0.000000503 0.000001769 0.000000150 9 7 -0.000000105 0.000000039 -0.000000044 10 7 -0.000001650 -0.000001395 -0.000000217 11 6 0.000001076 0.000001317 0.000000289 12 6 -0.000000073 0.000001999 0.000000180 13 6 0.000000420 0.000001903 0.000000121 14 6 0.000000211 0.000000495 0.000000046 15 6 0.000000083 0.000000434 0.000000011 16 6 0.000000036 -0.000000873 -0.000000012 17 6 -0.000000584 -0.000001649 -0.000000167 18 6 -0.000001395 -0.000001298 -0.000000199 19 6 -0.000001730 -0.000000542 -0.000000162 20 6 -0.000001275 0.000000243 -0.000000116 21 6 0.000000235 0.000000610 0.000000051 22 6 0.000000410 0.000000170 0.000000099 23 6 0.000001524 -0.000000628 0.000000027 24 6 0.000000444 -0.000000477 0.000000047 25 6 0.000000080 -0.000000602 -0.000000042 26 6 0.000000616 -0.000000962 -0.000000083 27 6 0.000000158 -0.000001084 0.000000002 28 6 -0.000000832 -0.000001089 -0.000000167 29 6 -0.000001379 -0.000000692 -0.000000098 30 6 -0.000000914 -0.000000633 -0.000000134 31 6 -0.000001228 -0.000001244 -0.000000132 32 1 0.000001619 0.000001078 0.000000167 33 1 -0.000000692 0.000002443 0.000000108 34 1 0.000000843 -0.000001078 0.000000000 35 1 -0.000001937 -0.000001946 -0.000000250 36 1 -0.000000470 0.000001071 0.000000064 37 1 0.000001919 -0.000001041 0.000000075 38 1 0.000001322 -0.000001068 0.000000045 39 1 0.000000563 -0.000001416 -0.000000044 40 1 -0.000002105 -0.000000627 -0.000000205 41 1 -0.000001323 -0.000000265 -0.000000137 42 1 -0.000000315 0.000002135 0.000000104 43 1 0.000000948 0.000002279 0.000000210 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002443 RMS 0.000000966 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000128 RMS 0.000000039 Search for a local minimum. Step number 136 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 136 DE= 8.19D-12 DEPred=-5.28D-11 R=-1.55D-01 Trust test=-1.55D-01 RLast= 5.69D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 0 ITU= 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 0 0 0 -1 -1 0 -1 -1 ITU= 0 -1 0 -1 -1 -1 -1 0 0 0 -1 -1 0 -1 -1 0 0 -1 -1 0 ITU= -1 -1 -1 0 0 -1 0 -1 -1 0 0 0 -1 0 -1 0 -1 -1 0 -1 ITU= 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 Eigenvalues --- 0.00221 0.00268 0.00364 0.00982 0.01164 Eigenvalues --- 0.01276 0.01558 0.01590 0.01688 0.01818 Eigenvalues --- 0.01867 0.01975 0.01990 0.02057 0.02102 Eigenvalues --- 0.02117 0.02144 0.02158 0.02165 0.02198 Eigenvalues --- 0.02212 0.02226 0.02257 0.02274 0.02391 Eigenvalues --- 0.02466 0.02530 0.02553 0.02601 0.02808 Eigenvalues --- 0.03241 0.03550 0.05079 0.05411 0.05500 Eigenvalues --- 0.05827 0.06322 0.06630 0.07126 0.07309 Eigenvalues --- 0.07927 0.08263 0.09242 0.10426 0.12347 Eigenvalues --- 0.13162 0.15153 0.15855 0.15914 0.15969 Eigenvalues --- 0.15994 0.16002 0.16010 0.16038 0.16131 Eigenvalues --- 0.16734 0.17801 0.19288 0.20636 0.20838 Eigenvalues --- 0.22017 0.22683 0.22863 0.22987 0.23846 Eigenvalues --- 0.24036 0.24290 0.24661 0.24779 0.25018 Eigenvalues --- 0.25125 0.25535 0.25858 0.26033 0.28261 Eigenvalues --- 0.29539 0.30095 0.30459 0.30981 0.32474 Eigenvalues --- 0.33237 0.34041 0.34414 0.34843 0.35014 Eigenvalues --- 0.35158 0.35204 0.35291 0.35391 0.35418 Eigenvalues --- 0.35447 0.35474 0.35625 0.35705 0.35792 Eigenvalues --- 0.36005 0.36223 0.36906 0.40672 0.42211 Eigenvalues --- 0.42425 0.42616 0.44231 0.45842 0.46643 Eigenvalues --- 0.46832 0.47933 0.48364 0.49100 0.50498 Eigenvalues --- 0.51287 0.51421 0.52036 0.52742 0.53523 Eigenvalues --- 0.55032 0.56215 0.56862 0.58200 0.61259 Eigenvalues --- 0.64732 0.68179 1.28582 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 136 135 134 133 132 131 130 129 128 127 RFO step: Lambda=-2.88481517D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.75786 0.24214 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000633 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29304 0.00000 0.00000 0.00000 0.00000 3.29304 R2 3.24018 -0.00000 -0.00000 -0.00000 -0.00000 3.24018 R3 2.53678 -0.00000 -0.00000 -0.00000 -0.00000 2.53678 R4 2.55221 -0.00000 -0.00000 -0.00000 -0.00000 2.55221 R5 1.84800 -0.00000 -0.00000 -0.00000 -0.00000 1.84800 R6 2.60080 -0.00000 -0.00000 0.00000 0.00000 2.60080 R7 2.55997 0.00000 0.00000 0.00000 0.00000 2.55997 R8 2.49910 0.00000 0.00000 0.00000 0.00000 2.49910 R9 2.55995 -0.00000 -0.00000 -0.00000 -0.00000 2.55995 R10 2.49648 -0.00000 -0.00000 -0.00000 -0.00000 2.49648 R11 2.53354 -0.00000 -0.00000 -0.00000 -0.00000 2.53354 R12 2.74557 -0.00000 0.00000 -0.00000 0.00000 2.74557 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0.00000 0.00000 -0.00000 -0.00000 0.00090 D110 3.14146 -0.00000 -0.00000 -0.00000 -0.00000 3.14146 D111 -3.13897 0.00000 0.00000 -0.00000 -0.00000 -3.13897 D112 0.00159 -0.00000 0.00000 -0.00000 -0.00000 0.00159 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000041 0.000006 NO RMS Displacement 0.000006 0.000004 NO Predicted change in Energy=-4.180506D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.698590 5.255633 7.297018 2 9 0 -1.098347 8.020836 3.889176 3 9 0 3.916379 9.708283 4.006340 4 8 0 3.114792 5.639117 4.848452 5 1 0 3.293436 5.419490 3.912412 6 7 0 5.245593 7.458531 0.932369 7 7 0 4.379185 6.034008 2.446627 8 7 0 4.970331 7.082093 3.068873 9 7 0 2.057537 7.509887 8.469824 10 7 0 -0.507644 9.397679 15.390515 11 6 0 4.568158 6.309404 1.168465 12 6 0 5.475844 7.918198 2.150814 13 6 0 4.955342 7.170375 4.519005 14 6 0 3.553383 6.928339 5.047700 15 6 0 2.441464 8.032680 4.942320 16 6 0 1.081350 7.560678 4.600069 17 6 0 0.135993 8.437659 4.212779 18 6 0 0.376354 9.857381 4.376326 19 6 0 1.664931 10.258625 4.339063 20 6 0 2.680438 9.398545 4.454166 21 6 0 3.101056 7.551041 6.299579 22 6 0 2.320439 6.882271 7.360410 23 6 0 1.044181 5.475828 8.866483 24 6 0 1.333857 6.725493 9.339874 25 6 0 0.939463 7.282821 10.648352 26 6 0 0.403360 6.470801 11.655535 27 6 0 0.027325 7.009767 12.875257 28 6 0 0.189779 8.380481 13.107061 29 6 0 0.730928 9.201235 12.111690 30 6 0 1.101421 8.651346 10.894518 31 6 0 -0.195925 8.943271 14.369996 32 1 0 4.204453 5.657422 0.387776 33 1 0 5.989670 8.831486 2.410325 34 1 0 0.851259 6.506396 4.679717 35 1 0 -0.454270 10.488433 4.687093 36 1 0 3.741182 8.326406 6.707724 37 1 0 0.481594 4.685490 9.341272 38 1 0 0.286089 5.404496 11.497207 39 1 0 -0.385560 6.374026 13.650072 40 1 0 0.857346 10.262438 12.293580 41 1 0 1.521037 9.280567 10.118868 42 1 0 5.341374 8.145062 4.804008 43 1 0 5.601833 6.391982 4.932291 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.204093 0.000000 3 F 5.964331 5.292324 0.000000 4 O 2.854499 4.933897 4.231998 0.000000 5 H 3.745122 5.104440 4.334816 0.977917 0.000000 6 N 7.612013 7.021714 4.034537 4.815214 4.104785 7 N 5.596226 6.002649 4.018357 2.742880 1.924839 8 N 5.649553 6.195401 2.981029 2.948237 2.507545 9 N 2.566316 5.585965 5.311396 4.210926 5.164031 10 N 9.355678 11.598510 12.217524 11.763670 12.728750 11 C 6.848651 6.514641 4.475570 4.012962 3.153745 12 C 6.916669 6.800914 3.013189 4.248062 3.756285 13 C 4.689352 6.145496 2.789847 2.416797 2.489073 14 C 3.361195 4.916738 2.990700 1.376282 1.906063 15 C 3.715972 3.693172 2.420554 2.488237 2.935188 16 C 3.601076 2.338417 3.605844 2.808732 3.154502 17 C 4.698886 1.342407 3.993548 4.136323 4.378244 18 C 5.608460 2.405194 3.562429 5.051306 5.330991 19 C 5.812104 3.584105 2.341495 4.868411 5.123601 20 C 5.119526 4.061590 1.350569 3.804921 4.062284 21 C 2.868918 4.864744 3.252290 2.400294 3.206102 22 C 1.742603 5.003388 4.667243 2.913136 3.869774 23 C 1.714631 5.986742 7.055791 4.523126 5.441061 24 C 2.542986 6.107671 6.634233 4.952254 5.916329 25 C 3.989637 7.098154 7.672106 6.408795 7.374692 26 C 4.706477 8.060649 9.018469 7.374275 8.331492 27 C 6.081683 9.112576 10.053080 8.708658 9.671042 28 C 6.767406 9.314398 9.923393 9.180163 10.146021 29 C 6.299620 8.505841 8.723583 8.433630 9.385959 30 C 4.982919 7.369622 7.515856 7.048553 7.999977 31 C 8.198468 10.559964 11.175941 10.608396 11.573839 32 H 7.360599 6.779765 5.439345 4.591877 3.648236 33 H 7.421580 7.285886 2.759451 4.939696 4.600832 34 H 3.022026 2.592190 4.483356 2.429862 2.781071 35 H 6.231268 2.672179 4.491618 6.023297 6.351347 36 H 3.734849 5.608799 3.039367 3.327278 4.057636 37 H 2.446450 6.583775 8.092448 5.294202 6.157738 38 H 4.433837 8.163580 9.370949 7.229284 8.159257 39 H 6.779069 9.924472 11.073641 9.500582 10.453142 40 H 7.123301 8.915353 8.851165 9.049922 9.981617 41 H 4.918786 6.874384 6.579028 6.601325 7.521264 42 H 5.275772 6.505564 2.260651 3.352521 3.523881 43 H 4.703034 6.973784 3.833535 2.599847 2.704550 6 7 8 9 10 6 N 0.000000 7 N 2.252311 0.000000 8 N 2.186807 1.354668 0.000000 9 N 8.184104 6.621719 6.151231 0.000000 10 N 15.681136 14.238666 13.681850 7.618391 0.000000 11 C 1.354677 1.321081 2.090537 7.813720 15.413239 12 C 1.322467 2.200077 1.340690 7.195931 14.604132 13 C 3.609881 2.432702 1.452894 4.911365 12.369108 14 C 4.481141 2.871821 2.438675 3.779773 11.382593 15 C 4.926712 3.738708 3.287641 3.586641 10.941903 16 C 5.550078 4.224186 4.206872 3.991306 11.060434 17 C 6.150430 5.186667 5.149457 4.761883 11.237335 18 C 6.428437 5.862131 5.524154 5.009374 11.059166 19 C 5.680425 5.366179 4.757037 4.977237 11.295836 20 C 4.769353 4.270371 3.539576 4.481132 11.391558 21 C 5.780531 4.333617 3.761856 2.408441 9.953789 22 C 7.085783 5.394743 5.047687 1.301468 8.877382 23 C 9.194190 7.255919 7.183802 2.306864 7.768659 24 C 9.301891 7.567631 7.257862 1.376944 6.866000 25 C 10.628920 8.981064 8.587006 2.459193 5.390256 26 C 11.807164 10.040018 9.744827 3.736945 4.831834 27 C 13.040869 11.342271 10.981971 4.876445 3.509251 28 C 13.214930 11.691959 11.193958 5.074487 2.595237 29 C 12.181808 10.805302 10.209596 4.228917 3.510462 30 C 10.855476 9.431916 8.869708 2.845387 4.833229 31 C 14.573413 13.098174 12.564615 6.476473 1.159791 32 H 2.150476 2.100290 3.131220 8.565068 16.164021 33 H 2.150119 3.228136 2.129111 7.343420 14.526562 34 H 5.853148 4.201917 4.460157 4.102074 11.177090 35 H 7.467709 6.944341 6.606669 5.430466 10.758989 36 H 6.030853 4.880480 4.037370 2.570284 9.725791 37 H 10.054606 8.034043 8.076847 3.349663 7.731537 38 H 11.850381 9.953025 9.787403 4.090935 5.633239 39 H 13.950842 12.179310 11.880601 5.838996 3.490920 40 H 12.497829 11.280313 10.588978 4.861904 3.493137 41 H 10.078883 8.807521 8.150665 2.478404 5.649737 42 H 3.933203 3.307506 2.068397 4.962383 12.159532 43 H 4.154974 2.793123 2.085035 5.130876 12.479358 11 12 13 14 15 11 C 0.000000 12 C 2.092158 0.000000 13 C 3.480992 2.537418 0.000000 14 C 4.057254 3.614917 1.517758 0.000000 15 C 4.662026 4.124691 2.691161 1.570680 0.000000 16 C 5.049695 5.043634 3.894447 2.590593 1.479808 17 C 5.782855 5.747656 4.992586 3.828014 2.451823 18 C 6.360010 5.892209 5.311072 4.373047 2.813283 19 C 5.837616 4.978864 4.516245 3.893484 2.433466 20 C 4.888979 3.912947 3.184986 2.686305 1.470031 21 C 5.479268 4.794442 2.598793 1.469544 1.584042 22 C 6.612156 6.178157 3.885782 2.621241 2.680531 23 C 8.507218 8.408628 6.088451 4.794683 4.887632 24 C 8.798055 8.382195 6.045978 4.836342 4.719536 25 C 10.197216 9.653528 7.328630 6.190762 5.947865 26 C 11.284956 10.870362 8.493527 7.334540 7.187530 27 C 12.576114 12.063386 9.702478 8.585474 8.354993 28 C 12.883697 12.173559 9.895941 8.853014 8.476677 29 C 11.951620 11.107631 8.922944 7.939287 7.462662 30 C 10.587684 9.804358 7.595600 6.570095 6.132465 31 C 14.279852 13.510297 11.257030 10.248047 9.831890 32 H 1.080203 3.136216 4.463174 4.873809 5.430824 33 H 3.150208 1.079563 2.876744 4.063645 4.431574 34 H 5.116936 5.456677 4.160552 2.759515 2.219742 35 H 7.420903 6.942986 6.348358 5.372670 3.805409 36 H 5.952779 4.892966 2.757006 2.178426 2.211830 37 H 9.280727 9.332504 7.031596 5.735941 5.864772 38 H 11.217749 10.982136 8.579951 7.388738 7.383735 39 H 13.428850 12.998979 10.608288 9.477518 9.304200 40 H 12.375977 11.388665 9.316568 8.419478 7.843614 41 H 9.910725 8.999246 6.899697 5.948122 5.403801 42 H 4.145440 2.666268 1.086398 2.176399 2.905381 43 H 3.904061 3.175189 1.093001 2.120648 3.560888 16 17 18 19 20 16 C 0.000000 17 C 1.346399 0.000000 18 C 2.412866 1.449183 0.000000 19 C 2.772654 2.381075 1.350117 0.000000 20 C 2.440517 2.730526 2.350615 1.335754 0.000000 21 C 2.639628 3.732616 4.054887 3.638281 2.644946 22 C 3.100816 4.135048 4.640636 4.577991 3.861022 23 C 4.748713 5.590547 6.309161 6.614984 6.126466 24 C 4.819445 5.536561 5.946625 6.131945 5.729628 25 C 6.056324 6.587550 6.803217 7.013476 6.773124 26 C 7.171270 7.702898 8.028483 8.334863 8.100400 27 C 8.360216 8.780046 8.970092 9.279194 9.146586 28 C 8.592781 8.894629 8.856737 9.087425 9.061591 29 C 7.696667 7.958003 7.771237 7.899631 7.904252 30 C 6.388274 6.754506 6.668363 6.773099 6.673060 31 C 9.949596 10.175209 10.051693 10.286523 10.334622 32 H 5.578492 6.238007 6.942804 6.575174 5.731855 33 H 5.522819 6.137546 6.035473 4.945717 3.930630 34 H 1.082034 2.111733 3.398041 3.854521 3.429475 35 H 3.307181 2.186105 1.088457 2.159849 3.326936 36 H 3.478973 4.385718 4.370511 3.695246 2.711675 37 H 5.577224 6.363934 7.170093 7.581703 7.136639 38 H 7.269944 7.892117 8.399005 8.758014 8.443326 39 H 9.244594 9.674353 9.935625 10.295121 10.154444 40 H 8.157193 8.315619 7.942188 7.995409 8.094837 41 H 5.797283 6.124601 5.883860 5.863741 5.783336 42 H 4.304753 5.247014 5.269380 4.266093 2.962126 43 H 4.680917 5.880298 6.294737 5.549959 4.219310 21 22 23 24 25 21 C 0.000000 22 C 1.477153 0.000000 23 C 3.889247 2.423875 0.000000 24 C 3.612190 2.217251 1.367359 0.000000 25 C 4.863769 3.588606 2.539929 1.475897 0.000000 26 C 6.093501 4.721503 3.029758 2.508581 1.400429 27 C 7.278759 5.973957 4.411035 3.779784 2.421913 28 C 7.450189 6.309385 5.210519 4.270784 2.795020 29 C 6.490092 5.520761 4.950571 3.765075 2.421810 30 C 5.130563 4.135885 3.768304 2.485931 1.399889 31 C 8.828364 7.727489 6.621908 5.706215 4.230465 32 H 6.304974 7.325804 9.050347 9.461563 10.889513 33 H 5.010980 6.462665 8.797742 8.609904 9.786114 34 H 2.962570 3.079917 4.316052 4.690200 6.019569 35 H 4.885562 5.277313 6.696183 6.245438 6.910503 36 H 1.085143 2.128388 4.478822 3.909777 4.946437 37 H 4.932024 3.482960 1.080076 2.210875 2.943506 38 H 6.288643 4.841021 2.738704 2.738053 2.162304 39 H 8.220195 6.865900 5.072834 4.653786 3.404691 40 H 6.950825 6.156487 5.889952 4.632648 3.404650 41 H 4.480479 3.741651 4.033843 2.677736 2.146991 42 H 2.758373 4.154021 6.488018 6.216869 7.367268 43 H 3.076813 4.111410 6.090106 6.144399 7.429982 26 27 28 29 30 26 C 0.000000 27 C 1.385499 0.000000 28 C 2.408199 1.399635 0.000000 29 C 2.787589 2.425000 1.399015 0.000000 30 C 2.412719 2.787793 2.408279 1.386057 0.000000 31 C 3.720289 2.454083 1.435446 2.454698 3.721193 32 H 11.919408 13.236858 13.612967 12.730835 11.357113 33 H 11.056835 12.181256 12.176301 11.041176 9.793311 34 H 6.990273 8.252219 8.658515 7.906382 6.579296 35 H 8.089257 8.909493 8.703685 7.627989 6.657866 36 H 6.250213 7.318793 7.318941 6.247384 4.960158 37 H 2.923913 4.254136 5.283870 5.303710 4.304042 38 H 1.084356 2.131403 3.384877 3.871783 3.401476 39 H 2.147077 1.083965 2.156788 3.406798 3.871741 40 H 3.871655 3.406926 2.156191 1.084074 2.147689 41 H 3.391951 3.871096 3.392890 2.145205 1.083341 42 H 8.609911 9.730009 9.774203 8.704823 7.438268 43 H 8.498961 9.723554 10.003565 9.119287 7.804267 31 32 33 34 35 31 C 0.000000 32 H 15.022071 0.000000 33 H 13.465058 4.165620 0.000000 34 H 10.046714 5.512298 6.079428 0.000000 35 H 9.808816 7.970350 7.032318 4.190594 0.000000 36 H 8.636651 6.876034 4.876314 3.972015 5.134114 37 H 6.623881 9.745226 9.775797 5.018212 7.497424 38 H 4.583469 11.782912 11.262616 6.929053 8.530663 39 H 2.674934 14.052411 13.153500 9.056186 9.862457 40 H 2.676019 13.196874 11.227961 8.489924 7.722051 41 H 4.597152 10.724834 8.921434 6.142393 5.904656 42 H 11.081829 5.194617 2.573165 4.781403 6.252563 43 H 11.366325 4.810912 3.530143 4.758659 7.315559 36 37 38 39 40 36 H 0.000000 37 H 5.551285 0.000000 38 H 6.588958 2.281063 0.000000 39 H 8.308910 4.708383 2.454777 0.000000 40 H 6.577729 6.321366 4.955819 4.301701 0.000000 41 H 4.180355 4.774917 4.295211 4.955047 2.476677 42 H 2.493519 7.494857 8.824145 10.685841 8.982399 43 H 3.218102 6.969080 8.504727 10.575864 9.574924 41 42 43 41 H 0.000000 42 H 6.643199 0.000000 43 H 7.203985 1.776959 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3249903 0.0642609 0.0618947 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.0075386267 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2862.9734175717 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ 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-94797.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= 36561243. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 2926. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 1807 1314. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 2926. Iteration 1 A^-1*A deviation from orthogonality is 2.20D-15 for 1957 1833. Error on total polarization charges = 0.00838 SCF Done: E(RwB97XD) = -1754.31092692 A.U. after 2 cycles NFock= 2 Conv=0.82D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001560 -0.000000345 0.000000122 2 9 -0.000000056 -0.000002428 -0.000000159 3 9 -0.000001341 0.000001071 0.000000042 4 8 0.000001486 0.000000674 0.000000125 5 1 0.000001658 0.000000585 0.000000166 6 7 0.000000278 0.000001930 0.000000050 7 7 0.000001469 0.000001288 0.000000166 8 7 0.000000408 0.000001797 0.000000125 9 7 -0.000000037 0.000000022 0.000000004 10 7 -0.000001606 -0.000001417 -0.000000204 11 6 0.000001091 0.000001288 0.000000267 12 6 0.000000018 0.000001969 0.000000218 13 6 0.000000396 0.000001889 0.000000094 14 6 0.000000372 0.000000480 0.000000105 15 6 -0.000000050 0.000000452 0.000000062 16 6 0.000000101 -0.000000945 0.000000031 17 6 -0.000000707 -0.000001499 -0.000000230 18 6 -0.000001365 -0.000001407 -0.000000241 19 6 -0.000001668 -0.000000619 -0.000000172 20 6 -0.000001334 0.000000319 -0.000000153 21 6 0.000000218 0.000000614 0.000000027 22 6 0.000000401 0.000000160 0.000000041 23 6 0.000001433 -0.000000613 0.000000035 24 6 0.000000462 -0.000000519 0.000000046 25 6 0.000000063 -0.000000630 -0.000000054 26 6 0.000000574 -0.000000947 -0.000000051 27 6 0.000000162 -0.000001102 -0.000000043 28 6 -0.000000820 -0.000001066 -0.000000122 29 6 -0.000001350 -0.000000740 -0.000000107 30 6 -0.000000906 -0.000000580 -0.000000118 31 6 -0.000001253 -0.000001234 -0.000000173 32 1 0.000001632 0.000001070 0.000000161 33 1 -0.000000705 0.000002468 0.000000094 34 1 0.000000835 -0.000001107 0.000000021 35 1 -0.000001955 -0.000001927 -0.000000297 36 1 -0.000000479 0.000001084 0.000000052 37 1 0.000001918 -0.000001037 0.000000079 38 1 0.000001307 -0.000001073 0.000000034 39 1 0.000000558 -0.000001419 -0.000000044 40 1 -0.000002077 -0.000000619 -0.000000197 41 1 -0.000001312 -0.000000267 -0.000000128 42 1 -0.000000313 0.000002107 0.000000106 43 1 0.000000936 0.000002275 0.000000219 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002468 RMS 0.000000965 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 0.000000057 Search for a local minimum. Step number 137 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 137 DE= -3.64D-12 DEPred=-4.18D-12 R= 8.70D-01 Trust test= 8.70D-01 RLast= 2.39D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 ITU= 0 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 0 0 0 -1 -1 0 -1 ITU= -1 0 -1 0 -1 -1 -1 -1 0 0 0 -1 -1 0 -1 -1 0 0 -1 -1 ITU= 0 -1 -1 -1 0 0 -1 0 -1 -1 0 0 0 -1 0 -1 0 -1 -1 0 ITU= -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 Eigenvalues --- 0.00221 0.00268 0.00364 0.00982 0.01164 Eigenvalues --- 0.01276 0.01558 0.01590 0.01688 0.01818 Eigenvalues --- 0.01867 0.01975 0.01990 0.02057 0.02102 Eigenvalues --- 0.02117 0.02144 0.02158 0.02165 0.02198 Eigenvalues --- 0.02212 0.02226 0.02257 0.02274 0.02391 Eigenvalues --- 0.02466 0.02530 0.02553 0.02601 0.02808 Eigenvalues --- 0.03241 0.03550 0.05079 0.05411 0.05500 Eigenvalues --- 0.05827 0.06322 0.06630 0.07126 0.07309 Eigenvalues --- 0.07927 0.08263 0.09242 0.10426 0.12347 Eigenvalues --- 0.13162 0.15153 0.15855 0.15914 0.15969 Eigenvalues --- 0.15994 0.16002 0.16010 0.16038 0.16131 Eigenvalues --- 0.16734 0.17801 0.19288 0.20636 0.20838 Eigenvalues --- 0.22017 0.22683 0.22863 0.22987 0.23846 Eigenvalues --- 0.24036 0.24290 0.24661 0.24779 0.25018 Eigenvalues --- 0.25125 0.25535 0.25858 0.26033 0.28261 Eigenvalues --- 0.29539 0.30095 0.30459 0.30981 0.32474 Eigenvalues --- 0.33237 0.34041 0.34414 0.34843 0.35014 Eigenvalues --- 0.35158 0.35204 0.35291 0.35391 0.35418 Eigenvalues --- 0.35447 0.35474 0.35625 0.35705 0.35792 Eigenvalues --- 0.36005 0.36223 0.36906 0.40672 0.42211 Eigenvalues --- 0.42425 0.42616 0.44231 0.45842 0.46643 Eigenvalues --- 0.46832 0.47933 0.48364 0.49100 0.50498 Eigenvalues --- 0.51287 0.51421 0.52036 0.52742 0.53523 Eigenvalues --- 0.55032 0.56215 0.56862 0.58200 0.61259 Eigenvalues --- 0.64732 0.68179 1.28582 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 137 136 135 134 133 132 131 130 129 128 RFO step: Lambda=-6.44259585D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.21486847D-03 Skip linear search -- no minimum in search direction. 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 3.29304 0.00000 0.00000 -0.00000 -0.00000 3.29304 R2 3.24018 -0.00000 0.00000 0.00000 0.00000 3.24018 R3 2.53678 -0.00000 0.00000 -0.00000 -0.00000 2.53678 R4 2.55221 -0.00000 0.00000 0.00000 0.00000 2.55221 R5 1.84800 0.00000 0.00000 0.00000 0.00000 1.84800 R6 2.60080 -0.00000 0.00000 -0.00000 -0.00000 2.60080 R7 2.55997 0.00000 0.00000 -0.00000 -0.00000 2.55997 R8 2.49910 0.00000 0.00000 -0.00000 -0.00000 2.49910 R9 2.55995 -0.00000 0.00000 0.00000 0.00000 2.55995 R10 2.49648 -0.00000 0.00000 0.00000 0.00000 2.49648 R11 2.53354 -0.00000 0.00000 0.00000 0.00000 2.53354 R12 2.74557 -0.00000 0.00000 -0.00000 -0.00000 2.74557 R13 2.45942 -0.00000 0.00000 0.00000 0.00000 2.45942 R14 2.60205 -0.00000 0.00000 -0.00000 -0.00000 2.60205 R15 2.19169 -0.00000 0.00000 -0.00000 -0.00000 2.19169 R16 2.04129 0.00000 0.00000 0.00000 0.00000 2.04129 R17 2.04008 0.00000 0.00000 -0.00000 -0.00000 2.04008 R18 2.86815 0.00000 0.00000 0.00000 0.00000 2.86815 R19 2.05300 -0.00000 0.00000 -0.00000 -0.00000 2.05299 R20 2.06547 0.00000 0.00000 -0.00000 -0.00000 2.06547 R21 2.96816 -0.00000 0.00000 0.00001 0.00001 2.96816 R22 2.77704 -0.00000 0.00000 -0.00000 -0.00000 2.77703 R23 2.79643 0.00000 0.00000 -0.00000 -0.00000 2.79643 R24 2.77796 -0.00000 0.00000 -0.00000 -0.00000 2.77796 R25 2.99341 0.00000 0.00000 -0.00000 -0.00000 2.99340 R26 2.54433 0.00000 0.00000 0.00000 0.00000 2.54433 R27 2.04475 0.00000 0.00000 0.00000 0.00000 2.04475 R28 2.73856 -0.00000 0.00000 -0.00000 -0.00000 2.73856 R29 2.55135 -0.00000 0.00000 0.00000 0.00000 2.55135 R30 2.05689 0.00000 0.00000 0.00000 0.00000 2.05689 R31 2.52421 -0.00000 0.00000 0.00000 0.00000 2.52421 R32 2.79141 0.00000 0.00000 -0.00000 -0.00000 2.79141 R33 2.05062 0.00000 0.00000 0.00000 0.00000 2.05062 R34 2.58393 -0.00000 0.00000 0.00000 0.00000 2.58393 R35 2.04105 -0.00000 0.00000 -0.00000 -0.00000 2.04105 R36 2.78904 -0.00000 0.00000 0.00000 0.00000 2.78904 R37 2.64643 -0.00000 0.00000 0.00000 0.00000 2.64643 R38 2.64541 -0.00000 0.00000 0.00000 0.00000 2.64541 R39 2.61821 0.00000 0.00000 -0.00000 -0.00000 2.61821 R40 2.04914 0.00000 0.00000 -0.00000 -0.00000 2.04914 R41 2.64493 -0.00000 0.00000 0.00000 0.00000 2.64493 R42 2.04840 0.00000 0.00000 0.00000 0.00000 2.04840 R43 2.64376 -0.00000 0.00000 0.00000 0.00000 2.64376 R44 2.71260 -0.00000 0.00000 -0.00000 -0.00000 2.71260 R45 2.61927 0.00000 0.00000 -0.00000 -0.00000 2.61927 R46 2.04860 0.00000 0.00000 0.00000 0.00000 2.04860 R47 2.04722 0.00000 0.00000 -0.00000 -0.00000 2.04722 A1 1.55382 -0.00000 0.00000 0.00000 0.00000 1.55382 A2 1.86579 0.00000 0.00000 0.00000 0.00000 1.86580 A3 1.79398 -0.00000 0.00000 0.00000 0.00000 1.79398 A4 1.79334 0.00000 0.00000 -0.00000 -0.00000 1.79334 A5 1.90975 0.00000 0.00000 -0.00000 -0.00000 1.90975 A6 2.09552 0.00000 0.00000 -0.00000 -0.00000 2.09552 A7 2.27767 -0.00000 0.00000 0.00000 0.00000 2.27767 A8 1.94989 0.00000 0.00000 0.00000 0.00000 1.94989 A9 2.00092 -0.00000 0.00000 -0.00000 -0.00000 2.00092 A10 2.15845 -0.00000 0.00000 0.00000 0.00000 2.15845 A11 2.12382 0.00000 0.00000 0.00000 0.00000 2.12382 A12 1.92676 0.00000 0.00000 -0.00000 -0.00000 1.92676 A13 2.21229 -0.00000 0.00000 -0.00000 -0.00000 2.21229 A14 2.14413 0.00000 0.00000 0.00000 0.00000 2.14413 A15 1.92572 -0.00000 0.00000 -0.00000 -0.00000 1.92572 A16 1.88882 0.00000 0.00000 0.00000 0.00000 1.88882 A17 1.90501 -0.00000 0.00000 -0.00000 -0.00000 1.90501 A18 1.96050 -0.00000 0.00000 0.00000 0.00000 1.96050 A19 1.87661 0.00000 0.00000 -0.00000 -0.00000 1.87661 A20 1.90664 -0.00000 0.00000 0.00000 0.00000 1.90664 A21 1.97503 0.00000 0.00000 -0.00000 -0.00000 1.97503 A22 2.00789 0.00000 0.00000 -0.00000 -0.00000 2.00789 A23 2.00664 0.00000 0.00000 -0.00000 -0.00000 2.00664 A24 2.11579 -0.00000 0.00000 0.00000 0.00000 2.11580 A25 2.11004 -0.00000 0.00000 0.00000 0.00000 2.11005 A26 2.02853 -0.00000 0.00000 -0.00000 -0.00000 2.02853 A27 2.16575 0.00000 0.00000 -0.00000 -0.00000 2.16575 A28 1.94870 -0.00000 0.00000 0.00000 0.00000 1.94870 A29 2.07591 0.00000 0.00000 0.00001 0.00001 2.07591 A30 2.09364 0.00000 0.00000 -0.00000 -0.00000 2.09364 A31 2.09916 -0.00000 0.00000 0.00000 0.00000 2.09916 A32 2.08197 0.00000 0.00000 0.00000 0.00000 2.08197 A33 2.10193 0.00000 0.00000 -0.00000 -0.00000 2.10193 A34 2.10913 -0.00000 0.00000 -0.00000 -0.00000 2.10913 A35 2.07591 0.00000 0.00000 0.00000 0.00000 2.07591 A36 2.08196 -0.00000 0.00000 0.00000 0.00000 2.08196 A37 2.03346 0.00000 0.00000 0.00000 0.00000 2.03347 A38 2.06421 -0.00000 0.00000 -0.00000 -0.00000 2.06420 A39 2.16991 -0.00000 0.00000 -0.00000 -0.00000 2.16991 A40 2.13159 0.00000 0.00000 -0.00000 -0.00000 2.13159 A41 2.06231 -0.00000 0.00000 -0.00000 -0.00000 2.06231 A42 2.11704 -0.00000 0.00000 -0.00000 -0.00000 2.11704 A43 2.09820 0.00000 0.00000 0.00000 0.00000 2.09820 A44 2.19273 0.00000 0.00000 0.00000 0.00000 2.19273 A45 2.02819 -0.00000 0.00000 -0.00000 -0.00000 2.02819 A46 2.13288 0.00000 0.00000 0.00000 0.00000 2.13289 A47 1.92906 -0.00000 0.00000 -0.00000 -0.00000 1.92906 A48 1.94456 -0.00000 0.00000 -0.00000 -0.00000 1.94456 A49 1.99223 -0.00000 0.00000 -0.00000 -0.00000 1.99223 A50 2.19576 0.00000 0.00000 0.00000 0.00000 2.19576 A51 2.09509 -0.00000 0.00000 -0.00000 -0.00000 2.09509 A52 1.93201 0.00000 0.00000 -0.00000 -0.00000 1.93201 A53 2.10273 -0.00000 0.00000 -0.00000 -0.00000 2.10273 A54 2.24839 -0.00000 0.00000 0.00000 0.00000 2.24839 A55 1.99678 -0.00000 0.00000 -0.00000 -0.00000 1.99678 A56 2.07776 -0.00000 0.00000 -0.00000 -0.00000 2.07776 A57 2.20861 0.00000 0.00000 0.00000 0.00000 2.20861 A58 2.11876 0.00000 0.00000 0.00000 0.00000 2.11876 A59 2.08764 -0.00000 0.00000 -0.00000 -0.00000 2.08764 A60 2.07678 -0.00000 0.00000 -0.00000 -0.00000 2.07678 A61 2.10771 0.00000 0.00000 0.00000 0.00000 2.10771 A62 2.10200 0.00000 0.00000 0.00000 0.00000 2.10200 A63 2.07341 -0.00000 0.00000 -0.00000 -0.00000 2.07341 A64 2.08894 0.00000 0.00000 0.00000 0.00000 2.08894 A65 2.09960 -0.00000 0.00000 -0.00000 -0.00000 2.09960 A66 2.09463 -0.00000 0.00000 -0.00000 -0.00000 2.09463 A67 2.09625 -0.00000 0.00000 -0.00000 -0.00000 2.09625 A68 2.09265 0.00000 0.00000 0.00000 0.00000 2.09265 A69 2.09428 0.00000 0.00000 0.00000 0.00000 2.09428 A70 2.08913 0.00000 0.00000 0.00000 0.00000 2.08913 A71 2.09442 -0.00000 0.00000 -0.00000 -0.00000 2.09442 A72 2.09963 -0.00000 0.00000 -0.00000 -0.00000 2.09963 A73 2.10754 0.00000 0.00000 -0.00000 -0.00000 2.10754 A74 2.07912 -0.00000 0.00000 0.00000 0.00000 2.07912 A75 2.09653 -0.00000 0.00000 0.00000 0.00000 2.09653 A76 3.14130 -0.00000 0.00000 -0.00000 -0.00000 3.14130 A77 3.14161 0.00000 0.00000 0.00000 0.00000 3.14161 D1 0.00755 0.00000 0.00000 0.00000 0.00000 0.00755 D2 3.13404 -0.00000 0.00000 0.00000 0.00000 3.13404 D3 -0.00857 -0.00000 0.00000 -0.00000 -0.00000 -0.00857 D4 3.12223 0.00000 0.00000 0.00000 0.00000 3.12223 D5 -0.84982 0.00000 0.00000 0.00001 0.00001 -0.84981 D6 1.68634 -0.00000 0.00000 0.00001 0.00001 1.68635 D7 2.90928 0.00000 0.00000 0.00001 0.00001 2.90929 D8 -0.00811 0.00000 0.00000 0.00000 0.00000 -0.00811 D9 3.13417 0.00000 0.00000 0.00000 0.00000 3.13417 D10 0.00724 -0.00000 0.00000 -0.00000 -0.00000 0.00724 D11 -3.13091 0.00000 0.00000 -0.00000 -0.00000 -3.13091 D12 -0.00063 -0.00000 0.00000 -0.00000 -0.00000 -0.00063 D13 3.11945 -0.00000 0.00000 -0.00001 -0.00001 3.11944 D14 0.00553 0.00000 0.00000 0.00000 0.00000 0.00553 D15 -3.13674 0.00000 0.00000 -0.00000 -0.00000 -3.13674 D16 -0.00442 0.00000 0.00000 0.00000 0.00000 -0.00442 D17 3.13389 -0.00000 0.00000 0.00000 0.00000 3.13389 D18 -3.12153 0.00000 0.00000 0.00001 0.00001 -3.12151 D19 0.01678 -0.00000 0.00000 0.00001 0.00001 0.01679 D20 -0.84183 -0.00000 0.00000 -0.00002 -0.00002 -0.84186 D21 -2.99327 -0.00000 0.00000 -0.00003 -0.00003 -2.99329 D22 1.21665 -0.00000 0.00000 -0.00003 -0.00003 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2.44867 -0.00000 0.00000 -0.00001 -0.00001 2.44866 D42 -0.10131 0.00000 0.00000 -0.00001 -0.00001 -0.10132 D43 0.07858 -0.00000 0.00000 0.00001 0.00001 0.07859 D44 2.67211 -0.00000 0.00000 0.00000 0.00000 2.67212 D45 -2.39380 -0.00000 0.00000 0.00001 0.00001 -2.39379 D46 0.19973 -0.00000 0.00000 -0.00000 -0.00000 0.19973 D47 -2.89633 0.00000 0.00000 0.00002 0.00002 -2.89630 D48 0.26216 0.00000 0.00000 0.00002 0.00002 0.26217 D49 -0.27479 0.00000 0.00000 0.00002 0.00002 -0.27478 D50 2.88369 -0.00000 0.00000 0.00001 0.00001 2.88370 D51 2.28131 0.00000 0.00000 0.00003 0.00003 2.28133 D52 -0.84339 0.00000 0.00000 0.00002 0.00002 -0.84337 D53 0.05889 -0.00000 0.00000 -0.00003 -0.00003 0.05886 D54 3.08812 -0.00000 0.00000 -0.00003 -0.00003 3.08809 D55 -2.51433 -0.00000 0.00000 -0.00002 -0.00002 -2.51435 D56 0.51490 -0.00000 0.00000 -0.00002 -0.00002 0.51488 D57 1.21944 -0.00000 0.00000 -0.00004 -0.00004 1.21941 D58 -2.03451 -0.00000 0.00000 -0.00003 -0.00003 -2.03454 D59 -0.22433 -0.00000 0.00000 -0.00001 -0.00001 -0.22434 D60 -2.56578 -0.00000 0.00000 -0.00001 -0.00001 -2.56579 D61 2.28271 -0.00000 0.00000 0.00000 0.00000 2.28271 D62 -0.05874 -0.00000 0.00000 0.00000 0.00000 -0.05874 D63 3.13203 -0.00000 0.00000 -0.00001 -0.00001 3.13202 D64 -0.20394 -0.00000 0.00000 -0.00001 -0.00001 -0.20394 D65 -0.02665 0.00000 0.00000 0.00000 0.00000 -0.02665 D66 2.92057 0.00000 0.00000 -0.00000 -0.00000 2.92057 D67 -2.83768 0.00000 0.00000 -0.00000 -0.00000 -2.83769 D68 0.48450 -0.00000 0.00000 -0.00001 -0.00001 0.48449 D69 0.49456 -0.00000 0.00000 -0.00000 -0.00000 0.49456 D70 -2.46644 -0.00000 0.00000 -0.00001 -0.00001 -2.46645 D71 -0.25981 0.00000 0.00000 0.00000 0.00000 -0.25981 D72 2.68904 0.00000 0.00000 0.00000 0.00000 2.68905 D73 2.77082 -0.00000 0.00000 0.00002 0.00002 2.77083 D74 -0.25483 -0.00000 0.00000 0.00001 0.00001 -0.25482 D75 -0.06917 -0.00000 0.00000 -0.00003 -0.00003 -0.06920 D76 3.05650 -0.00000 0.00000 -0.00003 -0.00003 3.05647 D77 1.26321 -0.00000 0.00000 -0.00002 -0.00002 1.26319 D78 -1.89430 -0.00000 0.00000 -0.00002 -0.00002 -1.89433 D79 -2.68468 -0.00000 0.00000 -0.00003 -0.00003 -2.68471 D80 0.44099 -0.00000 0.00000 -0.00003 -0.00003 0.44096 D81 0.00826 0.00000 0.00000 0.00000 0.00000 0.00826 D82 3.13970 0.00000 0.00000 0.00000 0.00000 3.13970 D83 -3.12139 -0.00000 0.00000 -0.00000 -0.00000 -3.12139 D84 0.01005 0.00000 0.00000 0.00000 0.00000 0.01005 D85 -2.95313 0.00000 0.00000 -0.00001 -0.00001 -2.95313 D86 0.18893 -0.00000 0.00000 -0.00001 -0.00001 0.18892 D87 0.19904 -0.00000 0.00000 -0.00001 -0.00001 0.19903 D88 -2.94209 -0.00000 0.00000 -0.00001 -0.00001 -2.94210 D89 -3.13229 -0.00000 0.00000 -0.00000 -0.00000 -3.13229 D90 0.02182 -0.00000 0.00000 -0.00000 -0.00000 0.02182 D91 0.00884 -0.00000 0.00000 -0.00000 -0.00000 0.00884 D92 -3.12024 0.00000 0.00000 -0.00000 -0.00000 -3.12024 D93 3.13425 0.00000 0.00000 0.00000 0.00000 3.13426 D94 -0.00632 0.00000 0.00000 0.00000 0.00000 -0.00632 D95 -0.00689 0.00000 0.00000 0.00000 0.00000 -0.00689 D96 3.13573 -0.00000 0.00000 0.00000 0.00000 3.13573 D97 -0.00478 -0.00000 0.00000 0.00000 0.00000 -0.00477 D98 -3.14010 0.00000 0.00000 0.00000 0.00000 -3.14010 D99 3.12451 -0.00000 0.00000 0.00000 0.00000 3.12451 D100 -0.01082 -0.00000 0.00000 0.00000 0.00000 -0.01082 D101 -0.00135 0.00000 0.00000 0.00000 0.00000 -0.00135 D102 -3.13954 0.00000 0.00000 0.00000 0.00000 -3.13954 D103 3.13399 -0.00000 0.00000 0.00000 0.00000 3.13399 D104 -0.00420 0.00000 0.00000 0.00000 0.00000 -0.00420 D105 0.00328 -0.00000 0.00000 -0.00000 -0.00000 0.00328 D106 -3.14003 0.00000 0.00000 -0.00000 -0.00000 -3.14003 D107 3.14146 -0.00000 0.00000 -0.00000 -0.00000 3.14146 D108 -0.00185 -0.00000 0.00000 -0.00000 -0.00000 -0.00185 D109 0.00090 -0.00000 0.00000 -0.00000 -0.00000 0.00090 D110 3.14146 0.00000 0.00000 0.00000 0.00000 3.14146 D111 -3.13897 -0.00000 0.00000 -0.00000 -0.00000 -3.13897 D112 0.00159 0.00000 0.00000 -0.00000 -0.00000 0.00159 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000252 0.000006 NO RMS Displacement 0.000042 0.000004 NO Predicted change in Energy=-2.905747D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.698541 5.255654 7.297006 2 9 0 -1.098330 8.020801 3.889069 3 9 0 3.916385 9.708296 4.006383 4 8 0 3.114791 5.639124 4.848463 5 1 0 3.293453 5.419488 3.912428 6 7 0 5.245581 7.458542 0.932389 7 7 0 4.379221 6.033995 2.446651 8 7 0 4.970337 7.082098 3.068894 9 7 0 2.057522 7.509893 8.469829 10 7 0 -0.507570 9.397655 15.390561 11 6 0 4.568182 6.309396 1.168487 12 6 0 5.475824 7.918218 2.150833 13 6 0 4.955339 7.170384 4.519025 14 6 0 3.553376 6.928347 5.047710 15 6 0 2.441451 8.032684 4.942312 16 6 0 1.081349 7.560670 4.600035 17 6 0 0.135997 8.437639 4.212701 18 6 0 0.376343 9.857363 4.376233 19 6 0 1.664919 10.258620 4.339007 20 6 0 2.680427 9.398548 4.454157 21 6 0 3.101030 7.551053 6.299579 22 6 0 2.320410 6.882283 7.360409 23 6 0 1.044141 5.475845 8.866476 24 6 0 1.333836 6.725501 9.339876 25 6 0 0.939460 7.282822 10.648362 26 6 0 0.403342 6.470803 11.655538 27 6 0 0.027326 7.009763 12.875268 28 6 0 0.189814 8.380469 13.107089 29 6 0 0.730977 9.201224 12.111725 30 6 0 1.101450 8.651341 10.894544 31 6 0 -0.195869 8.943253 14.370033 32 1 0 4.204494 5.657402 0.387799 33 1 0 5.989624 8.831520 2.410341 34 1 0 0.851261 6.506387 4.679693 35 1 0 -0.454296 10.488414 4.686959 36 1 0 3.741148 8.326424 6.707727 37 1 0 0.481547 4.685509 9.341261 38 1 0 0.286045 5.404502 11.497197 39 1 0 -0.385569 6.374021 13.650078 40 1 0 0.857421 10.262421 12.293628 41 1 0 1.521077 9.280562 10.118900 42 1 0 5.341368 8.145071 4.804029 43 1 0 5.601827 6.391992 4.932317 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.204090 0.000000 3 F 5.964316 5.292332 0.000000 4 O 2.854501 4.933884 4.232000 0.000000 5 H 3.745124 5.104423 4.334830 0.977917 0.000000 6 N 7.612001 7.021631 4.034550 4.815204 4.104775 7 N 5.596232 6.002627 4.018392 2.742884 1.924841 8 N 5.649556 6.195367 2.981043 2.948235 2.507540 9 N 2.566316 5.586035 5.311375 4.210925 5.164032 10 N 9.355679 11.598665 12.217503 11.763668 12.728752 11 C 6.848646 6.514586 4.475602 4.012958 3.153741 12 C 6.916662 6.800845 3.013187 4.248053 3.756276 13 C 4.689361 6.145483 2.789843 2.416796 2.489068 14 C 3.361197 4.916734 2.990695 1.376282 1.906064 15 C 3.715965 3.693170 2.420552 2.488238 2.935194 16 C 3.601066 2.338417 3.605850 2.808726 3.154499 17 C 4.698883 1.342406 3.993554 4.136314 4.378233 18 C 5.608462 2.405193 3.562430 5.051301 5.330983 19 C 5.812105 3.584107 2.341495 4.868411 5.123602 20 C 5.119518 4.061591 1.350570 3.804921 4.062289 21 C 2.868919 4.864756 3.252269 2.400292 3.206101 22 C 1.742602 5.003419 4.667224 2.913135 3.869774 23 C 1.714631 5.986782 7.055773 4.523127 5.441064 24 C 2.542986 6.107744 6.634213 4.952253 5.916331 25 C 3.989637 7.098256 7.672086 6.408793 7.374693 26 C 4.706477 8.060741 9.018448 7.374273 8.331492 27 C 6.081683 9.112687 10.053059 8.708656 9.671042 28 C 6.767406 9.314535 9.923372 9.180161 10.146023 29 C 6.299621 8.505988 8.723562 8.433629 9.385962 30 C 4.982919 7.369755 7.515835 7.048552 7.999981 31 C 8.198468 10.560112 11.175919 10.608394 11.573841 32 H 7.360594 6.779711 5.439383 4.591874 3.648233 33 H 7.421570 7.285807 2.759421 4.939686 4.600822 34 H 3.022010 2.592188 4.483364 2.429856 2.781069 35 H 6.231278 2.672176 4.491617 6.023295 6.351341 36 H 3.734852 5.608813 3.039332 3.327276 4.057635 37 H 2.446450 6.583812 8.092431 5.294203 6.157741 38 H 4.433836 8.163646 9.370929 7.229281 8.159255 39 H 6.779069 9.924575 11.073620 9.500579 10.453141 40 H 7.123302 8.915516 8.851145 9.049921 9.981622 41 H 4.918787 6.874524 6.579007 6.601326 7.521270 42 H 5.275780 6.505559 2.260639 3.352521 3.523877 43 H 4.703049 6.973772 3.833529 2.599845 2.704539 6 7 8 9 10 6 N 0.000000 7 N 2.252311 0.000000 8 N 2.186807 1.354668 0.000000 9 N 8.184092 6.621725 6.151227 0.000000 10 N 15.681124 14.238671 13.681840 7.618390 0.000000 11 C 1.354677 1.321081 2.090537 7.813719 15.413240 12 C 1.322467 2.200078 1.340690 7.195918 14.604114 13 C 3.609881 2.432700 1.452894 4.911360 12.369090 14 C 4.481131 2.871828 2.438674 3.779772 11.382589 15 C 4.926690 3.738722 3.287640 3.586654 10.941927 16 C 5.550035 4.224187 4.206857 3.991341 11.060499 17 C 6.150360 5.186655 5.149430 4.761943 11.237453 18 C 6.428365 5.862121 5.524130 5.009442 11.059297 19 C 5.680372 5.366182 4.757024 4.977281 11.295920 20 C 4.769328 4.270387 3.539574 4.481144 11.391587 21 C 5.780518 4.333624 3.761855 2.408441 9.953787 22 C 7.085770 5.394749 5.047686 1.301468 8.877382 23 C 9.194179 7.255925 7.183802 2.306864 7.768660 24 C 9.301879 7.567636 7.257859 1.376944 6.866000 25 C 10.628908 8.981069 8.587001 2.459193 5.390256 26 C 11.807152 10.040021 9.744823 3.736945 4.831834 27 C 13.040857 11.342274 10.981965 4.876445 3.509251 28 C 13.214918 11.691964 11.193950 5.074487 2.595237 29 C 12.181796 10.805309 10.209587 4.228916 3.510462 30 C 10.855465 9.431924 8.869701 2.845385 4.833229 31 C 14.573401 13.098178 12.564606 6.476472 1.159791 32 H 2.150476 2.100290 3.131221 8.565069 16.164031 33 H 2.150118 3.228136 2.129112 7.343399 14.526532 34 H 5.853113 4.201920 4.460146 4.102100 11.177144 35 H 7.467632 6.944330 6.606646 5.430554 10.759167 36 H 6.030843 4.880485 4.037370 2.570277 9.725777 37 H 10.054595 8.034048 8.076848 3.349663 7.731539 38 H 11.850369 9.953027 9.787400 4.090936 5.633238 39 H 13.950830 12.179311 11.880595 5.838996 3.490920 40 H 12.497818 11.280321 10.588969 4.861902 3.493138 41 H 10.078873 8.807531 8.150658 2.478402 5.649737 42 H 3.933204 3.307507 2.068398 4.962377 12.159511 43 H 4.154981 2.793110 2.085035 5.130867 12.479327 11 12 13 14 15 11 C 0.000000 12 C 2.092158 0.000000 13 C 3.480991 2.537419 0.000000 14 C 4.057253 3.614906 1.517758 0.000000 15 C 4.662023 4.124667 2.691165 1.570684 0.000000 16 C 5.049674 5.043594 3.894442 2.590591 1.479807 17 C 5.782812 5.747595 4.992577 3.828012 2.451823 18 C 6.359970 5.892147 5.311068 4.373049 2.813284 19 C 5.837594 4.978814 4.516246 3.893489 2.433469 20 C 4.888978 3.912918 3.184987 2.686306 1.470031 21 C 5.479266 4.794429 2.598796 1.469543 1.584042 22 C 6.612153 6.178145 3.885783 2.621241 2.680534 23 C 8.507215 8.408618 6.088453 4.794684 4.887634 24 C 8.798053 8.382183 6.045975 4.836341 4.719545 25 C 10.197216 9.653514 7.328621 6.190760 5.947880 26 C 11.284953 10.870349 8.493521 7.334538 7.187542 27 C 12.576112 12.063371 9.702469 8.585472 8.355008 28 C 12.883698 12.173542 9.895927 8.853011 8.476698 29 C 11.951622 11.107613 8.922928 7.939284 7.462687 30 C 10.587687 9.804341 7.595586 6.570093 6.132487 31 C 14.279853 13.510279 11.257013 10.248043 9.831913 32 H 1.080203 3.136216 4.463173 4.873810 5.430826 33 H 3.150208 1.079563 2.876746 4.063630 4.431540 34 H 5.116920 5.456645 4.160548 2.759513 2.219742 35 H 7.420858 6.942923 6.348360 5.372677 3.805413 36 H 5.952778 4.892956 2.757009 2.178425 2.211829 37 H 9.280724 9.332495 7.031599 5.735943 5.864773 38 H 11.217744 10.982126 8.579949 7.388737 7.383741 39 H 13.428847 12.998965 10.608280 9.477515 9.304213 40 H 12.375982 11.388645 9.316548 8.419475 7.843642 41 H 9.910730 8.999228 6.899681 5.948119 5.403827 42 H 4.145441 2.666269 1.086398 2.176400 2.905387 43 H 3.904057 3.175200 1.093001 2.120647 3.560892 16 17 18 19 20 16 C 0.000000 17 C 1.346400 0.000000 18 C 2.412866 1.449182 0.000000 19 C 2.772657 2.381077 1.350118 0.000000 20 C 2.440518 2.730526 2.350614 1.335755 0.000000 21 C 2.639632 3.732628 4.054904 3.638294 2.644944 22 C 3.100830 4.135076 4.640669 4.578012 3.861023 23 C 4.748726 5.590578 6.309195 6.615004 6.126466 24 C 4.819477 5.536620 5.946689 6.131985 5.729637 25 C 6.056368 6.587630 6.803305 7.013531 6.773141 26 C 7.171306 7.702969 8.028562 8.334912 8.100413 27 C 8.360260 8.780131 8.970186 9.279253 9.146603 28 C 8.592839 8.894734 8.856854 9.087500 9.061615 29 C 7.696732 7.958118 7.771366 7.899714 7.904280 30 C 6.388334 6.754612 6.668482 6.773175 6.673085 31 C 9.949658 10.175321 10.051819 10.286603 10.334649 32 H 5.578475 6.237969 6.942767 6.575157 5.731860 33 H 5.522769 6.137474 6.035396 4.945649 3.930583 34 H 1.082034 2.111733 3.398040 3.854524 3.429477 35 H 3.307182 2.186103 1.088457 2.159849 3.326935 36 H 3.478976 4.385731 4.370532 3.695260 2.711670 37 H 5.577234 6.363962 7.170122 7.581721 7.136638 38 H 7.269967 7.892167 8.399063 8.758050 8.443333 39 H 9.244634 9.674431 9.935712 10.295176 10.154460 40 H 8.157266 8.315748 7.942333 7.995503 8.094871 41 H 5.797350 6.124716 5.883990 5.863826 5.783366 42 H 4.304753 5.247013 5.269385 4.266101 2.962131 43 H 4.680913 5.880291 6.294737 5.549962 4.219312 21 22 23 24 25 21 C 0.000000 22 C 1.477153 0.000000 23 C 3.889247 2.423875 0.000000 24 C 3.612190 2.217251 1.367359 0.000000 25 C 4.863769 3.588606 2.539930 1.475897 0.000000 26 C 6.093501 4.721504 3.029758 2.508581 1.400429 27 C 7.278759 5.973957 4.411035 3.779784 2.421913 28 C 7.450188 6.309385 5.210520 4.270784 2.795020 29 C 6.490089 5.520761 4.950572 3.765075 2.421810 30 C 5.130561 4.135885 3.768305 2.485931 1.399889 31 C 8.828363 7.727489 6.621909 5.706215 4.230465 32 H 6.304973 7.325803 9.050345 9.461564 10.889517 33 H 5.010962 6.462648 8.797729 8.609886 9.786092 34 H 2.962570 3.079925 4.316060 4.690224 6.019605 35 H 4.885589 5.277358 6.696232 6.245524 6.910622 36 H 1.085143 2.128387 4.478822 3.909772 4.946430 37 H 4.932025 3.482960 1.080076 2.210875 2.943507 38 H 6.288645 4.841022 2.738703 2.738053 2.162304 39 H 8.220195 6.865901 5.072833 4.653786 3.404691 40 H 6.950822 6.156487 5.889953 4.632648 3.404650 41 H 4.480476 3.741651 4.033845 2.677736 2.146991 42 H 2.758377 4.154022 6.488020 6.216865 7.367258 43 H 3.076819 4.111413 6.090110 6.144393 7.429968 26 27 28 29 30 26 C 0.000000 27 C 1.385499 0.000000 28 C 2.408199 1.399635 0.000000 29 C 2.787589 2.425000 1.399015 0.000000 30 C 2.412719 2.787793 2.408279 1.386057 0.000000 31 C 3.720289 2.454083 1.435446 2.454698 3.721192 32 H 11.919409 13.236861 13.612974 12.730846 11.357122 33 H 11.056816 12.181235 12.176274 11.041146 9.793283 34 H 6.990301 8.252255 8.658562 7.906436 6.579346 35 H 8.089365 8.909623 8.703844 7.628164 6.658024 36 H 6.250209 7.318787 7.318930 6.247368 4.960143 37 H 2.923913 4.254136 5.283871 5.303713 4.304044 38 H 1.084356 2.131402 3.384877 3.871783 3.401476 39 H 2.147076 1.083965 2.156788 3.406798 3.871741 40 H 3.871655 3.406926 2.156191 1.084074 2.147688 41 H 3.391951 3.871096 3.392890 2.145205 1.083341 42 H 8.609904 9.729998 9.774187 8.704803 7.438252 43 H 8.498950 9.723537 10.003541 9.119258 7.804243 31 32 33 34 35 31 C 0.000000 32 H 15.022079 0.000000 33 H 13.465030 4.165620 0.000000 34 H 10.046765 5.512286 6.079389 0.000000 35 H 9.808987 7.970306 7.032240 4.190593 0.000000 36 H 8.636638 6.876034 4.876299 3.972015 5.134146 37 H 6.623883 9.745224 9.775785 5.018218 7.497469 38 H 4.583468 11.782908 11.262602 6.929068 8.530744 39 H 2.674934 14.052411 13.153481 9.056218 9.862578 40 H 2.676019 13.196888 11.227927 8.489985 7.722246 41 H 4.597152 10.724846 8.921403 6.142449 5.904827 42 H 11.081810 5.194619 2.573167 4.781402 6.252574 43 H 11.366296 4.810905 3.530162 4.758654 7.315566 36 37 38 39 40 36 H 0.000000 37 H 5.551285 0.000000 38 H 6.588960 2.281059 0.000000 39 H 8.308905 4.708382 2.454777 0.000000 40 H 6.577710 6.321369 4.955819 4.301701 0.000000 41 H 4.180335 4.774919 4.295211 4.955047 2.476677 42 H 2.493523 7.494859 8.824144 10.685832 8.982375 43 H 3.218110 6.969085 8.504724 10.575850 9.574890 41 42 43 41 H 0.000000 42 H 6.643178 0.000000 43 H 7.203957 1.776959 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3249888 0.0642607 0.0618946 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.0064052890 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2862.9722842606 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ 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-94797.chk" B after Tr= -0.000022 0.000013 -0.000010 Rot= 1.000000 -0.000000 -0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36561243. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1770. Iteration 1 A*A^-1 deviation from orthogonality is 3.53D-15 for 3459 2684. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1509. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2706 1732. Error on total polarization charges = 0.00838 SCF Done: E(RwB97XD) = -1754.31092692 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 0.000001592 -0.000000402 0.000000114 2 9 -0.000000323 -0.000002487 -0.000000149 3 9 -0.000001274 0.000001121 -0.000000128 4 8 0.000001655 0.000000576 -0.000000060 5 1 0.000001601 0.000000524 0.000000242 6 7 0.000000682 0.000001776 -0.000000025 7 7 0.000001022 0.000001389 0.000000221 8 7 0.000000625 0.000001722 0.000000092 9 7 -0.000000106 0.000000007 -0.000000146 10 7 -0.000001699 -0.000001382 -0.000000253 11 6 0.000001071 0.000001392 0.000000323 12 6 -0.000000228 0.000002042 0.000000136 13 6 0.000000404 0.000001874 0.000000263 14 6 0.000000051 0.000000697 0.000000131 15 6 -0.000000008 0.000000204 -0.000000050 16 6 -0.000000038 -0.000000718 -0.000000099 17 6 -0.000000067 -0.000001798 -0.000000069 18 6 -0.000001476 -0.000001208 -0.000000162 19 6 -0.000001972 -0.000000310 -0.000000166 20 6 -0.000001231 -0.000000059 -0.000000035 21 6 0.000000246 0.000000626 0.000000075 22 6 0.000000478 0.000000220 0.000000150 23 6 0.000001546 -0.000000675 0.000000015 24 6 0.000000486 -0.000000392 0.000000029 25 6 0.000000063 -0.000000566 -0.000000008 26 6 0.000000646 -0.000000984 -0.000000123 27 6 0.000000120 -0.000001074 0.000000045 28 6 -0.000000844 -0.000001129 -0.000000269 29 6 -0.000001370 -0.000000631 -0.000000082 30 6 -0.000000919 -0.000000700 -0.000000149 31 6 -0.000001171 -0.000001233 -0.000000006 32 1 0.000001624 0.000001094 0.000000193 33 1 -0.000000686 0.000002395 0.000000117 34 1 0.000000878 -0.000000951 -0.000000029 35 1 -0.000001873 -0.000001986 -0.000000219 36 1 -0.000000504 0.000001051 0.000000062 37 1 0.000001891 -0.000001069 0.000000086 38 1 0.000001326 -0.000001067 0.000000045 39 1 0.000000557 -0.000001413 -0.000000046 40 1 -0.000002118 -0.000000640 -0.000000209 41 1 -0.000001319 -0.000000261 -0.000000140 42 1 -0.000000314 0.000002137 0.000000102 43 1 0.000000976 0.000002289 0.000000182 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002487 RMS 0.000000969 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 0.000000072 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= 4.64D-11 DEPred=-2.91D-11 R=-1.60D+00 Trust test=-1.60D+00 RLast= 1.41D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 ITU= -1 0 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 0 0 0 -1 -1 0 ITU= -1 -1 0 -1 0 -1 -1 -1 -1 0 0 0 -1 -1 0 -1 -1 0 0 -1 ITU= -1 0 -1 -1 -1 0 0 -1 0 -1 -1 0 0 0 -1 0 -1 0 -1 -1 ITU= 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 Eigenvalues --- 0.00221 0.00268 0.00364 0.00982 0.01164 Eigenvalues --- 0.01276 0.01558 0.01590 0.01688 0.01818 Eigenvalues --- 0.01867 0.01975 0.01990 0.02057 0.02102 Eigenvalues --- 0.02117 0.02144 0.02158 0.02165 0.02198 Eigenvalues --- 0.02212 0.02226 0.02257 0.02274 0.02391 Eigenvalues --- 0.02466 0.02530 0.02553 0.02601 0.02808 Eigenvalues --- 0.03241 0.03550 0.05079 0.05411 0.05500 Eigenvalues --- 0.05827 0.06322 0.06630 0.07126 0.07309 Eigenvalues --- 0.07927 0.08263 0.09242 0.10426 0.12347 Eigenvalues --- 0.13162 0.15153 0.15855 0.15914 0.15969 Eigenvalues --- 0.15994 0.16002 0.16010 0.16038 0.16131 Eigenvalues --- 0.16734 0.17801 0.19288 0.20636 0.20838 Eigenvalues --- 0.22017 0.22683 0.22863 0.22987 0.23846 Eigenvalues --- 0.24036 0.24290 0.24661 0.24779 0.25018 Eigenvalues --- 0.25125 0.25535 0.25858 0.26033 0.28261 Eigenvalues --- 0.29539 0.30095 0.30459 0.30981 0.32474 Eigenvalues --- 0.33237 0.34041 0.34414 0.34843 0.35014 Eigenvalues --- 0.35158 0.35204 0.35291 0.35391 0.35418 Eigenvalues --- 0.35447 0.35474 0.35625 0.35705 0.35792 Eigenvalues --- 0.36005 0.36223 0.36906 0.40672 0.42211 Eigenvalues --- 0.42425 0.42616 0.44231 0.45842 0.46643 Eigenvalues --- 0.46832 0.47933 0.48364 0.49100 0.50498 Eigenvalues --- 0.51287 0.51421 0.52036 0.52742 0.53523 Eigenvalues --- 0.55032 0.56215 0.56862 0.58200 0.61259 Eigenvalues --- 0.64732 0.68179 1.28582 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 138 137 136 135 134 133 132 131 130 129 RFO step: Lambda=-1.03063947D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.41657 0.58343 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002744 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29304 0.00000 0.00000 0.00000 0.00000 3.29304 R2 3.24018 -0.00000 -0.00000 -0.00000 -0.00000 3.24018 R3 2.53678 0.00000 0.00000 0.00000 0.00000 2.53678 R4 2.55221 0.00000 -0.00000 0.00000 -0.00000 2.55221 R5 1.84800 -0.00000 -0.00000 0.00000 -0.00000 1.84800 R6 2.60080 0.00000 0.00000 -0.00000 0.00000 2.60080 R7 2.55997 0.00000 0.00000 0.00000 0.00000 2.55997 R8 2.49910 0.00000 0.00000 0.00000 0.00000 2.49910 R9 2.55995 -0.00000 -0.00000 -0.00000 -0.00000 2.55995 R10 2.49648 -0.00000 -0.00000 -0.00000 -0.00000 2.49648 R11 2.53354 -0.00000 -0.00000 -0.00000 -0.00000 2.53354 R12 2.74557 -0.00000 0.00000 -0.00000 0.00000 2.74557 R13 2.45942 -0.00000 -0.00000 -0.00000 -0.00000 2.45942 R14 2.60205 -0.00000 0.00000 0.00000 0.00000 2.60205 R15 2.19169 -0.00000 0.00000 -0.00000 0.00000 2.19169 R16 2.04129 -0.00000 -0.00000 0.00000 -0.00000 2.04129 R17 2.04008 -0.00000 0.00000 -0.00000 0.00000 2.04008 R18 2.86815 -0.00000 -0.00000 0.00000 -0.00000 2.86815 R19 2.05299 0.00000 0.00000 -0.00000 0.00000 2.05299 R20 2.06547 0.00000 0.00000 0.00000 0.00000 2.06547 R21 2.96816 0.00000 -0.00000 0.00000 -0.00000 2.96816 R22 2.77703 -0.00000 0.00000 -0.00000 0.00000 2.77703 R23 2.79643 -0.00000 0.00000 -0.00000 0.00000 2.79643 R24 2.77796 -0.00000 0.00000 -0.00000 0.00000 2.77796 R25 2.99340 -0.00000 0.00000 -0.00000 -0.00000 2.99340 R26 2.54433 -0.00000 -0.00000 0.00000 -0.00000 2.54433 R27 2.04475 -0.00000 -0.00000 0.00000 -0.00000 2.04475 R28 2.73856 0.00000 0.00000 -0.00000 0.00000 2.73856 R29 2.55135 -0.00000 -0.00000 0.00000 -0.00000 2.55135 R30 2.05689 -0.00000 -0.00000 0.00000 -0.00000 2.05689 R31 2.52421 0.00000 -0.00000 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0.00000 0.00000 -0.00000 0.00000 0.00884 D92 -3.12024 -0.00000 0.00000 0.00000 0.00000 -3.12024 D93 3.13426 -0.00000 -0.00000 0.00000 -0.00000 3.13425 D94 -0.00632 -0.00000 -0.00000 0.00000 -0.00000 -0.00632 D95 -0.00689 -0.00000 -0.00000 0.00000 -0.00000 -0.00689 D96 3.13573 0.00000 -0.00000 -0.00000 -0.00000 3.13573 D97 -0.00477 0.00000 -0.00000 0.00000 -0.00000 -0.00478 D98 -3.14010 -0.00000 -0.00000 0.00000 -0.00000 -3.14010 D99 3.12451 0.00000 -0.00000 -0.00000 -0.00000 3.12451 D100 -0.01082 0.00000 -0.00000 -0.00000 -0.00000 -0.01082 D101 -0.00135 -0.00000 -0.00000 0.00000 -0.00000 -0.00135 D102 -3.13954 -0.00000 -0.00000 0.00000 -0.00000 -3.13954 D103 3.13399 0.00000 -0.00000 -0.00000 -0.00000 3.13399 D104 -0.00420 -0.00000 -0.00000 0.00000 -0.00000 -0.00420 D105 0.00328 0.00000 0.00000 -0.00000 0.00000 0.00328 D106 -3.14003 -0.00000 0.00000 -0.00000 -0.00000 -3.14003 D107 3.14146 0.00000 0.00000 -0.00000 0.00000 3.14146 D108 -0.00185 -0.00000 0.00000 -0.00000 -0.00000 -0.00185 D109 0.00090 0.00000 0.00000 0.00000 0.00000 0.00090 D110 3.14146 -0.00000 -0.00000 0.00000 -0.00000 3.14146 D111 -3.13897 0.00000 0.00000 -0.00000 0.00000 -3.13897 D112 0.00159 -0.00000 0.00000 0.00000 0.00000 0.00159 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000145 0.000006 NO RMS Displacement 0.000027 0.000004 NO Predicted change in Energy=-3.670236D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.698576 5.255638 7.297016 2 9 0 -1.098338 8.020826 3.889134 3 9 0 3.916387 9.708289 4.006365 4 8 0 3.114790 5.639119 4.848455 5 1 0 3.293441 5.419489 3.912417 6 7 0 5.245582 7.458537 0.932375 7 7 0 4.379199 6.034001 2.446635 8 7 0 4.970331 7.082093 3.068880 9 7 0 2.057531 7.509889 8.469826 10 7 0 -0.507619 9.397671 15.390531 11 6 0 4.568164 6.309401 1.168472 12 6 0 5.475831 7.918207 2.150820 13 6 0 4.955341 7.170376 4.519012 14 6 0 3.553380 6.928340 5.047704 15 6 0 2.441461 8.032683 4.942320 16 6 0 1.081351 7.560678 4.600059 17 6 0 0.135997 8.437655 4.212749 18 6 0 0.376354 9.857377 4.376288 19 6 0 1.664931 10.258625 4.339041 20 6 0 2.680437 9.398548 4.454166 21 6 0 3.101049 7.551044 6.299580 22 6 0 2.320429 6.882274 7.360411 23 6 0 1.044169 5.475832 8.866482 24 6 0 1.333849 6.725495 9.339876 25 6 0 0.939461 7.282821 10.648355 26 6 0 0.403357 6.470801 11.655538 27 6 0 0.027328 7.009765 12.875262 28 6 0 0.189790 8.380476 13.107071 29 6 0 0.730940 9.201232 12.111701 30 6 0 1.101426 8.651345 10.894525 31 6 0 -0.195906 8.943265 14.370009 32 1 0 4.204465 5.657414 0.387784 33 1 0 5.989645 8.831501 2.410330 34 1 0 0.851259 6.506396 4.679712 35 1 0 -0.454276 10.488430 4.687036 36 1 0 3.741174 8.326409 6.707727 37 1 0 0.481580 4.685494 9.341270 38 1 0 0.286080 5.404496 11.497206 39 1 0 -0.385557 6.374023 13.650077 40 1 0 0.857364 10.262433 12.293594 41 1 0 1.521043 9.280566 10.118876 42 1 0 5.341373 8.145062 4.804015 43 1 0 5.601830 6.391982 4.932298 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.204099 0.000000 3 F 5.964325 5.292328 0.000000 4 O 2.854499 4.933890 4.231999 0.000000 5 H 3.745124 5.104432 4.334824 0.977917 0.000000 6 N 7.612007 7.021674 4.034545 4.815209 4.104780 7 N 5.596229 6.002639 4.018376 2.742882 1.924840 8 N 5.649553 6.195383 2.981037 2.948236 2.507542 9 N 2.566316 5.585991 5.311384 4.210926 5.164032 10 N 9.355679 11.598568 12.217510 11.763669 12.728751 11 C 6.848649 6.514615 4.475588 4.012960 3.153743 12 C 6.916665 6.800879 3.013189 4.248057 3.756280 13 C 4.689354 6.145489 2.789845 2.416797 2.489071 14 C 3.361195 4.916735 2.990698 1.376282 1.906064 15 C 3.715972 3.693171 2.420553 2.488238 2.935193 16 C 3.601076 2.338417 3.605847 2.808729 3.154502 17 C 4.698892 1.342406 3.993551 4.136318 4.378239 18 C 5.608469 2.405193 3.562429 5.051304 5.330988 19 C 5.812110 3.584106 2.341495 4.868411 5.123602 20 C 5.119526 4.061590 1.350569 3.804921 4.062287 21 C 2.868918 4.864750 3.252280 2.400293 3.206102 22 C 1.742603 5.003402 4.667234 2.913136 3.869774 23 C 1.714631 5.986763 7.055783 4.523126 5.441063 24 C 2.542986 6.107700 6.634222 4.952254 5.916330 25 C 3.989637 7.098193 7.672094 6.408795 7.374693 26 C 4.706477 8.060688 9.018457 7.374275 8.331492 27 C 6.081683 9.112621 10.053067 8.708658 9.671043 28 C 6.767406 9.314450 9.923380 9.180163 10.146022 29 C 6.299621 8.505894 8.723569 8.433630 9.385960 30 C 4.982919 7.369669 7.515843 7.048552 7.999979 31 C 8.198468 10.560020 11.175927 10.608396 11.573840 32 H 7.360597 6.779741 5.439366 4.591875 3.648234 33 H 7.421574 7.285845 2.759435 4.939691 4.600826 34 H 3.022022 2.592189 4.483361 2.429859 2.781072 35 H 6.231282 2.672177 4.491618 6.023296 6.351345 36 H 3.734849 5.608807 3.039350 3.327277 4.057636 37 H 2.446450 6.583796 8.092440 5.294202 6.157740 38 H 4.433837 8.163612 9.370938 7.229284 8.159258 39 H 6.779069 9.924516 11.073628 9.500582 10.453143 40 H 7.123302 8.915409 8.851151 9.049922 9.981619 41 H 4.918786 6.874430 6.579014 6.601325 7.521267 42 H 5.275774 6.505560 2.260644 3.352521 3.523879 43 H 4.703037 6.973777 3.833531 2.599847 2.704544 6 7 8 9 10 6 N 0.000000 7 N 2.252311 0.000000 8 N 2.186807 1.354668 0.000000 9 N 8.184098 6.621723 6.151230 0.000000 10 N 15.681130 14.238669 13.681846 7.618391 0.000000 11 C 1.354677 1.321081 2.090537 7.813720 15.413239 12 C 1.322467 2.200077 1.340690 7.195925 14.604124 13 C 3.609881 2.432701 1.452894 4.911364 12.369102 14 C 4.481136 2.871825 2.438675 3.779773 11.382591 15 C 4.926702 3.738716 3.287641 3.586644 10.941909 16 C 5.550058 4.224189 4.206865 3.991316 11.060455 17 C 6.150396 5.186662 5.149443 4.761906 11.237379 18 C 6.428401 5.862127 5.524141 5.009402 11.059218 19 C 5.680399 5.366181 4.757030 4.977255 11.295868 20 C 4.769342 4.270380 3.539575 4.481135 11.391566 21 C 5.780525 4.333621 3.761855 2.408441 9.953788 22 C 7.085777 5.394746 5.047687 1.301468 8.877382 23 C 9.194185 7.255922 7.183802 2.306864 7.768660 24 C 9.301885 7.567634 7.257861 1.376944 6.866000 25 C 10.628914 8.981066 8.587004 2.459193 5.390256 26 C 11.807158 10.040020 9.744825 3.736945 4.831834 27 C 13.040863 11.342273 10.981969 4.876445 3.509251 28 C 13.214924 11.691962 11.193955 5.074487 2.595237 29 C 12.181802 10.805306 10.209593 4.228917 3.510462 30 C 10.855471 9.431920 8.869706 2.845386 4.833229 31 C 14.573407 13.098177 12.564612 6.476473 1.159791 32 H 2.150476 2.100290 3.131220 8.565068 16.164025 33 H 2.150119 3.228136 2.129111 7.343410 14.526548 34 H 5.853134 4.201921 4.460152 4.102079 11.177104 35 H 7.467671 6.944337 6.606657 5.430504 10.759061 36 H 6.030848 4.880483 4.037370 2.570282 9.725787 37 H 10.054600 8.034046 8.076846 3.349663 7.731538 38 H 11.850375 9.953026 9.787401 4.090935 5.633239 39 H 13.950836 12.179311 11.880599 5.838996 3.490920 40 H 12.497823 11.280317 10.588976 4.861903 3.493138 41 H 10.078878 8.807526 8.150663 2.478403 5.649737 42 H 3.933203 3.307507 2.068397 4.962382 12.159525 43 H 4.154977 2.793116 2.085035 5.130875 12.479350 11 12 13 14 15 11 C 0.000000 12 C 2.092158 0.000000 13 C 3.480991 2.537419 0.000000 14 C 4.057254 3.614912 1.517758 0.000000 15 C 4.662027 4.124679 2.691162 1.570682 0.000000 16 C 5.049687 5.043614 3.894444 2.590591 1.479807 17 C 5.782835 5.747625 4.992580 3.828013 2.451823 18 C 6.359991 5.892177 5.311070 4.373048 2.813284 19 C 5.837606 4.978838 4.516245 3.893487 2.433467 20 C 4.888980 3.912932 3.184986 2.686306 1.470031 21 C 5.479268 4.794435 2.598794 1.469543 1.584042 22 C 6.612155 6.178151 3.885783 2.621241 2.680532 23 C 8.507216 8.408622 6.088451 4.794683 4.887633 24 C 8.798054 8.382189 6.045978 4.836342 4.719538 25 C 10.197216 9.653521 7.328627 6.190761 5.947868 26 C 11.284955 10.870356 8.493525 7.334539 7.187533 27 C 12.576113 12.063379 9.702475 8.585473 8.354997 28 C 12.883697 12.173551 9.895937 8.853012 8.476682 29 C 11.951620 11.107623 8.922940 7.939286 7.462668 30 C 10.587685 9.804350 7.595597 6.570094 6.132469 31 C 14.279852 13.510289 11.257025 10.248045 9.831896 32 H 1.080203 3.136216 4.463173 4.873810 5.430828 33 H 3.150208 1.079563 2.876745 4.063637 4.431557 34 H 5.116932 5.456662 4.160550 2.759513 2.219742 35 H 7.420881 6.942954 6.348359 5.372674 3.805411 36 H 5.952779 4.892961 2.757007 2.178426 2.211830 37 H 9.280725 9.332499 7.031596 5.735941 5.864773 38 H 11.217747 10.982131 8.579949 7.388737 7.383737 39 H 13.428849 12.998972 10.608285 9.477516 9.304204 40 H 12.375978 11.388657 9.316563 8.419477 7.843620 41 H 9.910726 8.999238 6.899694 5.948121 5.403806 42 H 4.145441 2.666268 1.086398 2.176400 2.905383 43 H 3.904058 3.175194 1.093001 2.120648 3.560890 16 17 18 19 20 16 C 0.000000 17 C 1.346399 0.000000 18 C 2.412866 1.449182 0.000000 19 C 2.772655 2.381076 1.350118 0.000000 20 C 2.440518 2.730526 2.350615 1.335755 0.000000 21 C 2.639630 3.732623 4.054897 3.638289 2.644946 22 C 3.100821 4.135061 4.640653 4.578002 3.861023 23 C 4.748719 5.590564 6.309181 6.614996 6.126467 24 C 4.819456 5.536585 5.946654 6.131963 5.729631 25 C 6.056338 6.587581 6.803254 7.013499 6.773129 26 C 7.171283 7.702928 8.028519 8.334885 8.100404 27 C 8.360231 8.780081 8.970133 9.279219 9.146591 28 C 8.592800 8.894669 8.856784 9.087454 9.061598 29 C 7.696686 7.958043 7.771285 7.899662 7.904259 30 C 6.388291 6.754543 6.668408 6.773128 6.673066 31 C 9.949616 10.175251 10.051743 10.286554 10.334629 32 H 5.578487 6.237990 6.942787 6.575167 5.731859 33 H 5.522793 6.137509 6.035432 4.945681 3.930606 34 H 1.082034 2.111733 3.398040 3.854523 3.429476 35 H 3.307181 2.186104 1.088457 2.159849 3.326935 36 H 3.478975 4.385725 4.370524 3.695256 2.711674 37 H 5.577230 6.363951 7.170112 7.581715 7.136640 38 H 7.269954 7.892142 8.399035 8.758032 8.443329 39 H 9.244609 9.674387 9.935665 10.295145 10.154449 40 H 8.157214 8.315663 7.942240 7.995442 8.094846 41 H 5.797301 6.124638 5.883906 5.863770 5.783343 42 H 4.304752 5.247013 5.269382 4.266096 2.962127 43 H 4.680915 5.880294 6.294737 5.549960 4.219311 21 22 23 24 25 21 C 0.000000 22 C 1.477153 0.000000 23 C 3.889247 2.423875 0.000000 24 C 3.612191 2.217251 1.367359 0.000000 25 C 4.863769 3.588606 2.539930 1.475897 0.000000 26 C 6.093500 4.721503 3.029758 2.508581 1.400429 27 C 7.278759 5.973956 4.411035 3.779784 2.421913 28 C 7.450189 6.309385 5.210519 4.270784 2.795020 29 C 6.490091 5.520761 4.950572 3.765075 2.421810 30 C 5.130562 4.135885 3.768304 2.485931 1.399889 31 C 8.828364 7.727489 6.621909 5.706215 4.230465 32 H 6.304974 7.325804 9.050346 9.461563 10.889515 33 H 5.010970 6.462656 8.797735 8.609895 9.786104 34 H 2.962569 3.079917 4.316054 4.690205 6.019578 35 H 4.885577 5.277337 6.696211 6.245477 6.910554 36 H 1.085143 2.128388 4.478822 3.909776 4.946435 37 H 4.932025 3.482960 1.080076 2.210875 2.943507 38 H 6.288643 4.841021 2.738704 2.738053 2.162304 39 H 8.220195 6.865900 5.072834 4.653786 3.404691 40 H 6.950824 6.156487 5.889952 4.632647 3.404650 41 H 4.480478 3.741651 4.033844 2.677736 2.146991 42 H 2.758374 4.154021 6.488018 6.216868 7.367265 43 H 3.076815 4.111412 6.090107 6.144398 7.429979 26 27 28 29 30 26 C 0.000000 27 C 1.385499 0.000000 28 C 2.408199 1.399635 0.000000 29 C 2.787589 2.425000 1.399015 0.000000 30 C 2.412719 2.787793 2.408279 1.386057 0.000000 31 C 3.720289 2.454083 1.435446 2.454698 3.721193 32 H 11.919409 13.236859 13.612970 12.730839 11.357116 33 H 11.056825 12.181246 12.176288 11.041163 9.793299 34 H 6.990281 8.252229 8.658527 7.906395 6.579308 35 H 8.089307 8.909551 8.703750 7.628058 6.657928 36 H 6.250211 7.318791 7.318938 6.247380 4.960154 37 H 2.923914 4.254137 5.283871 5.303711 4.304042 38 H 1.084356 2.131403 3.384877 3.871783 3.401476 39 H 2.147077 1.083965 2.156788 3.406798 3.871741 40 H 3.871655 3.406926 2.156191 1.084074 2.147689 41 H 3.391951 3.871096 3.392890 2.145205 1.083341 42 H 8.609908 9.730005 9.774198 8.704818 7.438265 43 H 8.498958 9.723549 10.003559 9.119280 7.804262 31 32 33 34 35 31 C 0.000000 32 H 15.022074 0.000000 33 H 13.465045 4.165620 0.000000 34 H 10.046728 5.512296 6.079409 0.000000 35 H 9.808886 7.970330 7.032277 4.190593 0.000000 36 H 8.636647 6.876035 4.876306 3.972014 5.134133 37 H 6.623882 9.745226 9.775790 5.018214 7.497452 38 H 4.583469 11.782911 11.262608 6.929058 8.530705 39 H 2.674934 14.052411 13.153490 9.056196 9.862513 40 H 2.676019 13.196879 11.227946 8.489938 7.722124 41 H 4.597152 10.724838 8.921421 6.142405 5.904719 42 H 11.081824 5.194618 2.573166 4.781401 6.252568 43 H 11.366317 4.810908 3.530152 4.758657 7.315563 36 37 38 39 40 36 H 0.000000 37 H 5.551285 0.000000 38 H 6.588958 2.281062 0.000000 39 H 8.308907 4.708383 2.454777 0.000000 40 H 6.577725 6.321367 4.955819 4.301701 0.000000 41 H 4.180351 4.774917 4.295211 4.955047 2.476677 42 H 2.493520 7.494857 8.824143 10.685837 8.982393 43 H 3.218104 6.969081 8.504725 10.575859 9.574916 41 42 43 41 H 0.000000 42 H 6.643195 0.000000 43 H 7.203980 1.776959 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3249897 0.0642608 0.0618946 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.0070859660 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2862.9729649223 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ 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-94797.chk" B after Tr= 0.000013 -0.000006 0.000005 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36561243. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 434. Iteration 1 A*A^-1 deviation from orthogonality is 2.14D-15 for 3439 2605. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 434. Iteration 1 A^-1*A deviation from orthogonality is 1.99D-15 for 3007 2913. Error on total polarization charges = 0.00838 SCF Done: E(RwB97XD) = -1754.31092692 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 0.000001568 -0.000000275 0.000000055 2 9 -0.000000312 -0.000002460 -0.000000204 3 9 -0.000001344 0.000001105 -0.000000047 4 8 0.000001503 0.000000588 0.000000090 5 1 0.000001654 0.000000598 0.000000187 6 7 0.000000374 0.000001826 0.000000101 7 7 0.000001258 0.000001289 0.000000195 8 7 0.000000517 0.000001769 0.000000216 9 7 0.000000035 -0.000000044 -0.000000086 10 7 -0.000001544 -0.000001469 -0.000000319 11 6 0.000001160 0.000001367 0.000000185 12 6 -0.000000093 0.000002054 0.000000102 13 6 0.000000480 0.000001853 0.000000113 14 6 0.000000385 0.000000738 0.000000097 15 6 -0.000000419 0.000000136 -0.000000077 16 6 0.000000223 -0.000000861 0.000000034 17 6 -0.000000260 -0.000001717 -0.000000068 18 6 -0.000001722 -0.000001433 -0.000000204 19 6 -0.000001699 -0.000000122 -0.000000239 20 6 -0.000000959 -0.000000109 0.000000026 21 6 0.000000077 0.000000612 0.000000118 22 6 0.000000479 0.000000184 0.000000075 23 6 0.000001422 -0.000000696 0.000000046 24 6 0.000000485 -0.000000380 0.000000060 25 6 0.000000031 -0.000000661 0.000000002 26 6 0.000000591 -0.000000952 -0.000000115 27 6 0.000000113 -0.000001360 -0.000000116 28 6 -0.000000736 -0.000001103 -0.000000316 29 6 -0.000001234 -0.000000599 -0.000000258 30 6 -0.000000894 -0.000000609 -0.000000130 31 6 -0.000001450 -0.000001027 0.000000288 32 1 0.000001641 0.000001067 0.000000195 33 1 -0.000000706 0.000002444 0.000000105 34 1 0.000000868 -0.000000910 -0.000000004 35 1 -0.000001927 -0.000001925 -0.000000297 36 1 -0.000000498 0.000001078 0.000000024 37 1 0.000001900 -0.000001055 0.000000090 38 1 0.000001280 -0.000001032 0.000000038 39 1 0.000000513 -0.000001413 -0.000000004 40 1 -0.000002062 -0.000000612 -0.000000158 41 1 -0.000001296 -0.000000273 -0.000000107 42 1 -0.000000321 0.000002101 0.000000103 43 1 0.000000921 0.000002292 0.000000204 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002460 RMS 0.000000965 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000401 RMS 0.000000071 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=-3.67D-11 R= 4.96D-01 Trust test= 4.96D-01 RLast= 8.16D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 ITU= -1 -1 0 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 0 0 0 -1 -1 ITU= 0 -1 -1 0 -1 0 -1 -1 -1 -1 0 0 0 -1 -1 0 -1 -1 0 0 ITU= -1 -1 0 -1 -1 -1 0 0 -1 0 -1 -1 0 0 0 -1 0 -1 0 -1 ITU= -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 Eigenvalues --- 0.00221 0.00268 0.00364 0.00982 0.01164 Eigenvalues --- 0.01276 0.01558 0.01590 0.01688 0.01818 Eigenvalues --- 0.01867 0.01975 0.01990 0.02057 0.02102 Eigenvalues --- 0.02117 0.02144 0.02158 0.02165 0.02198 Eigenvalues --- 0.02212 0.02226 0.02257 0.02274 0.02391 Eigenvalues --- 0.02466 0.02530 0.02553 0.02601 0.02808 Eigenvalues --- 0.03241 0.03550 0.05079 0.05411 0.05500 Eigenvalues --- 0.05827 0.06322 0.06630 0.07126 0.07309 Eigenvalues --- 0.07927 0.08263 0.09242 0.10426 0.12347 Eigenvalues --- 0.13162 0.15153 0.15855 0.15914 0.15969 Eigenvalues --- 0.15994 0.16002 0.16010 0.16038 0.16131 Eigenvalues --- 0.16734 0.17801 0.19288 0.20636 0.20838 Eigenvalues --- 0.22017 0.22683 0.22863 0.22987 0.23846 Eigenvalues --- 0.24036 0.24290 0.24661 0.24779 0.25018 Eigenvalues --- 0.25125 0.25535 0.25858 0.26033 0.28261 Eigenvalues --- 0.29539 0.30095 0.30459 0.30981 0.32474 Eigenvalues --- 0.33237 0.34041 0.34414 0.34843 0.35014 Eigenvalues --- 0.35158 0.35204 0.35291 0.35391 0.35418 Eigenvalues --- 0.35447 0.35474 0.35625 0.35705 0.35792 Eigenvalues --- 0.36005 0.36223 0.36906 0.40672 0.42211 Eigenvalues --- 0.42425 0.42616 0.44231 0.45842 0.46643 Eigenvalues --- 0.46832 0.47933 0.48364 0.49100 0.50498 Eigenvalues --- 0.51287 0.51421 0.52036 0.52742 0.53523 Eigenvalues --- 0.55032 0.56215 0.56862 0.58200 0.61259 Eigenvalues --- 0.64732 0.68179 1.28582 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 139 138 137 136 135 134 133 132 131 130 RFO step: Lambda=-8.55866652D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.56474 0.43526 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001677 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29304 -0.00000 -0.00000 -0.00000 -0.00000 3.29304 R2 3.24018 0.00000 0.00000 -0.00000 -0.00000 3.24018 R3 2.53678 0.00000 -0.00000 0.00000 0.00000 2.53678 R4 2.55221 0.00000 0.00000 -0.00000 -0.00000 2.55221 R5 1.84800 -0.00000 0.00000 -0.00000 -0.00000 1.84800 R6 2.60080 -0.00000 -0.00000 0.00000 0.00000 2.60080 R7 2.55997 0.00000 -0.00000 0.00000 0.00000 2.55997 R8 2.49910 0.00000 -0.00000 0.00000 0.00000 2.49910 R9 2.55995 -0.00000 0.00000 -0.00000 -0.00000 2.55995 R10 2.49648 0.00000 0.00000 0.00000 0.00000 2.49648 R11 2.53354 0.00000 0.00000 -0.00000 -0.00000 2.53354 R12 2.74557 -0.00000 -0.00000 0.00000 0.00000 2.74557 R13 2.45942 -0.00000 0.00000 -0.00000 0.00000 2.45942 R14 2.60205 -0.00000 -0.00000 -0.00000 -0.00000 2.60205 R15 2.19169 -0.00000 -0.00000 -0.00000 -0.00000 2.19169 R16 2.04129 -0.00000 0.00000 -0.00000 -0.00000 2.04129 R17 2.04008 0.00000 -0.00000 -0.00000 -0.00000 2.04008 R18 2.86815 0.00000 0.00000 -0.00000 -0.00000 2.86815 R19 2.05299 -0.00000 -0.00000 0.00000 -0.00000 2.05299 R20 2.06547 -0.00000 -0.00000 -0.00000 -0.00000 2.06547 R21 2.96816 -0.00000 0.00000 -0.00000 -0.00000 2.96816 R22 2.77703 -0.00000 -0.00000 0.00000 0.00000 2.77703 R23 2.79643 -0.00000 -0.00000 -0.00000 -0.00000 2.79643 R24 2.77796 -0.00000 -0.00000 -0.00000 -0.00000 2.77796 R25 2.99340 0.00000 0.00000 0.00000 0.00000 2.99341 R26 2.54433 -0.00000 0.00000 -0.00000 -0.00000 2.54433 R27 2.04475 -0.00000 0.00000 -0.00000 -0.00000 2.04475 R28 2.73856 0.00000 -0.00000 0.00000 0.00000 2.73856 R29 2.55135 0.00000 0.00000 -0.00000 0.00000 2.55135 R30 2.05689 0.00000 0.00000 -0.00000 -0.00000 2.05689 R31 2.52421 0.00000 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-0.00000 -0.00000 -0.00000 0.02182 D91 0.00884 0.00000 -0.00000 -0.00000 -0.00000 0.00884 D92 -3.12024 -0.00000 -0.00000 -0.00000 -0.00000 -3.12024 D93 3.13425 0.00000 0.00000 0.00000 0.00000 3.13426 D94 -0.00632 0.00000 0.00000 0.00000 0.00000 -0.00632 D95 -0.00689 0.00000 0.00000 0.00000 0.00000 -0.00689 D96 3.13573 -0.00000 0.00000 0.00000 0.00000 3.13573 D97 -0.00478 -0.00000 0.00000 -0.00000 -0.00000 -0.00478 D98 -3.14010 -0.00000 0.00000 -0.00000 -0.00000 -3.14010 D99 3.12451 -0.00000 0.00000 0.00000 0.00000 3.12451 D100 -0.01082 0.00000 0.00000 0.00000 0.00000 -0.01082 D101 -0.00135 0.00000 0.00000 0.00000 0.00000 -0.00135 D102 -3.13954 0.00000 0.00000 0.00000 0.00000 -3.13954 D103 3.13399 0.00000 0.00000 0.00000 0.00000 3.13399 D104 -0.00420 0.00000 0.00000 0.00000 0.00000 -0.00420 D105 0.00328 0.00000 -0.00000 -0.00000 -0.00000 0.00328 D106 -3.14003 0.00000 0.00000 -0.00000 -0.00000 -3.14003 D107 3.14146 -0.00000 -0.00000 0.00000 -0.00000 3.14146 D108 -0.00185 0.00000 0.00000 -0.00000 -0.00000 -0.00185 D109 0.00090 -0.00000 -0.00000 -0.00000 -0.00000 0.00090 D110 3.14146 0.00000 0.00000 -0.00000 -0.00000 3.14146 D111 -3.13897 -0.00000 -0.00000 -0.00000 -0.00000 -3.13897 D112 0.00159 0.00000 -0.00000 -0.00000 -0.00000 0.00159 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000089 0.000006 NO RMS Displacement 0.000017 0.000004 NO Predicted change in Energy=-1.747542D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.698557 5.255648 7.297009 2 9 0 -1.098339 8.020807 3.889111 3 9 0 3.916377 9.708292 4.006362 4 8 0 3.114795 5.639121 4.848460 5 1 0 3.293449 5.419488 3.912423 6 7 0 5.245592 7.458536 0.932382 7 7 0 4.379207 6.034002 2.446643 8 7 0 4.970335 7.082098 3.068887 9 7 0 2.057528 7.509891 8.469827 10 7 0 -0.507592 9.397664 15.390546 11 6 0 4.568176 6.309399 1.168480 12 6 0 5.475834 7.918211 2.150826 13 6 0 4.955340 7.170385 4.519018 14 6 0 3.553379 6.928345 5.047706 15 6 0 2.441454 8.032681 4.942313 16 6 0 1.081349 7.560669 4.600046 17 6 0 0.135993 8.437641 4.212731 18 6 0 0.376342 9.857365 4.376269 19 6 0 1.664918 10.258620 4.339028 20 6 0 2.680427 9.398546 4.454159 21 6 0 3.101039 7.551050 6.299579 22 6 0 2.320420 6.882279 7.360409 23 6 0 1.044154 5.475840 8.866477 24 6 0 1.333843 6.725499 9.339875 25 6 0 0.939461 7.282822 10.648357 26 6 0 0.403340 6.470804 11.655533 27 6 0 0.027318 7.009766 12.875260 28 6 0 0.189803 8.380474 13.107079 29 6 0 0.730970 9.201227 12.111716 30 6 0 1.101448 8.651342 10.894537 31 6 0 -0.195885 8.943260 14.370021 32 1 0 4.204482 5.657409 0.387792 33 1 0 5.989645 8.831507 2.410335 34 1 0 0.851262 6.506386 4.679699 35 1 0 -0.454292 10.488415 4.687012 36 1 0 3.741158 8.326420 6.707725 37 1 0 0.481562 4.685503 9.341263 38 1 0 0.286044 5.404503 11.497194 39 1 0 -0.385581 6.374026 13.650070 40 1 0 0.857411 10.262424 12.293617 41 1 0 1.521078 9.280561 10.118894 42 1 0 5.341367 8.145073 4.804020 43 1 0 5.601832 6.391995 4.932308 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.204085 0.000000 3 F 5.964321 5.292328 0.000000 4 O 2.854500 4.933890 4.232000 0.000000 5 H 3.745123 5.104430 4.334824 0.977917 0.000000 6 N 7.612007 7.021670 4.034547 4.815209 4.104780 7 N 5.596228 6.002634 4.018375 2.742881 1.924840 8 N 5.649555 6.195381 2.981037 2.948236 2.507543 9 N 2.566316 5.586008 5.311385 4.210925 5.164031 10 N 9.355679 11.598609 12.217514 11.763669 12.728751 11 C 6.848648 6.514610 4.475589 4.012960 3.153743 12 C 6.916666 6.800876 3.013190 4.248057 3.756280 13 C 4.689359 6.145488 2.789845 2.416797 2.489071 14 C 3.361196 4.916736 2.990698 1.376282 1.906064 15 C 3.715966 3.693171 2.420553 2.488238 2.935191 16 C 3.601066 2.338417 3.605847 2.808729 3.154500 17 C 4.698878 1.342407 3.993551 4.136318 4.378237 18 C 5.608456 2.405193 3.562429 5.051304 5.330987 19 C 5.812100 3.584106 2.341495 4.868412 5.123602 20 C 5.119519 4.061590 1.350569 3.804921 4.062287 21 C 2.868918 4.864750 3.252279 2.400293 3.206102 22 C 1.742603 5.003406 4.667233 2.913135 3.869774 23 C 1.714631 5.986761 7.055781 4.523126 5.441062 24 C 2.542986 6.107713 6.634222 4.952253 5.916330 25 C 3.989637 7.098215 7.672095 6.408794 7.374693 26 C 4.706477 8.060698 9.018458 7.374274 8.331492 27 C 6.081683 9.112639 10.053069 8.708657 9.671042 28 C 6.767407 9.314484 9.923382 9.180162 10.146022 29 C 6.299621 8.505939 8.723572 8.433630 9.385961 30 C 4.982920 7.369711 7.515845 7.048552 7.999979 31 C 8.198469 10.560057 11.175930 10.608395 11.573840 32 H 7.360595 6.779734 5.439367 4.591875 3.648234 33 H 7.421576 7.285844 2.759437 4.939691 4.600827 34 H 3.022013 2.592188 4.483360 2.429859 2.781068 35 H 6.231267 2.672177 4.491618 6.023296 6.351344 36 H 3.734852 5.608806 3.039348 3.327277 4.057636 37 H 2.446450 6.583791 8.092437 5.294203 6.157739 38 H 4.433836 8.163607 9.370938 7.229283 8.159256 39 H 6.779069 9.924526 11.073629 9.500581 10.453142 40 H 7.123302 8.915466 8.851155 9.049921 9.981620 41 H 4.918787 6.874483 6.579017 6.601325 7.521268 42 H 5.275779 6.505560 2.260643 3.352521 3.523879 43 H 4.703046 6.973777 3.833531 2.599846 2.704545 6 7 8 9 10 6 N 0.000000 7 N 2.252311 0.000000 8 N 2.186807 1.354668 0.000000 9 N 8.184098 6.621721 6.151228 0.000000 10 N 15.681130 14.238667 13.681842 7.618391 0.000000 11 C 1.354677 1.321081 2.090537 7.813719 15.413240 12 C 1.322467 2.200077 1.340690 7.195924 14.604121 13 C 3.609881 2.432701 1.452894 4.911361 12.369095 14 C 4.481136 2.871823 2.438674 3.779772 11.382590 15 C 4.926701 3.738712 3.287639 3.586650 10.941920 16 C 5.550055 4.224183 4.206862 3.991329 11.060478 17 C 6.150393 5.186657 5.149441 4.761920 11.237410 18 C 6.428400 5.862123 5.524140 5.009414 11.059248 19 C 5.680399 5.366179 4.757030 4.977263 11.295888 20 C 4.769342 4.270378 3.539574 4.481139 11.391577 21 C 5.780525 4.333620 3.761855 2.408441 9.953788 22 C 7.085777 5.394745 5.047686 1.301468 8.877382 23 C 9.194185 7.255921 7.183802 2.306864 7.768661 24 C 9.301885 7.567632 7.257860 1.376944 6.866001 25 C 10.628914 8.981065 8.587003 2.459193 5.390257 26 C 11.807158 10.040018 9.744825 3.736946 4.831835 27 C 13.040864 11.342271 10.981968 4.876446 3.509251 28 C 13.214924 11.691960 11.193952 5.074487 2.595237 29 C 12.181802 10.805304 10.209588 4.228916 3.510462 30 C 10.855471 9.431918 8.869702 2.845385 4.833229 31 C 14.573408 13.098175 12.564608 6.476473 1.159791 32 H 2.150476 2.100290 3.131220 8.565068 16.164027 33 H 2.150119 3.228136 2.129111 7.343409 14.526545 34 H 5.853129 4.201915 4.460149 4.102093 11.177128 35 H 7.467670 6.944333 6.606656 5.430518 10.759099 36 H 6.030848 4.880482 4.037370 2.570279 9.725781 37 H 10.054600 8.034045 8.076847 3.349663 7.731540 38 H 11.850376 9.953026 9.787403 4.090937 5.633239 39 H 13.950837 12.179310 11.880599 5.838997 3.490921 40 H 12.497823 11.280315 10.588969 4.861902 3.493138 41 H 10.078878 8.807524 8.150657 2.478401 5.649737 42 H 3.933204 3.307507 2.068398 4.962378 12.159516 43 H 4.154977 2.793117 2.085035 5.130869 12.479336 11 12 13 14 15 11 C 0.000000 12 C 2.092158 0.000000 13 C 3.480991 2.537419 0.000000 14 C 4.057253 3.614912 1.517758 0.000000 15 C 4.662024 4.124678 2.691162 1.570682 0.000000 16 C 5.049682 5.043612 3.894444 2.590591 1.479807 17 C 5.782830 5.747623 4.992580 3.828013 2.451823 18 C 6.359988 5.892176 5.311069 4.373048 2.813284 19 C 5.837605 4.978838 4.516245 3.893487 2.433468 20 C 4.888979 3.912932 3.184986 2.686305 1.470031 21 C 5.479267 4.794435 2.598795 1.469543 1.584042 22 C 6.612154 6.178151 3.885782 2.621240 2.680533 23 C 8.507216 8.408623 6.088453 4.794683 4.887632 24 C 8.798054 8.382188 6.045976 4.836341 4.719542 25 C 10.197216 9.653520 7.328624 6.190761 5.947875 26 C 11.284954 10.870356 8.493524 7.334539 7.187537 27 C 12.576113 12.063379 9.702473 8.585473 8.355002 28 C 12.883697 12.173549 9.895931 8.853011 8.476691 29 C 11.951621 11.107619 8.922930 7.939284 7.462680 30 C 10.587686 9.804347 7.595588 6.570092 6.132481 31 C 14.279853 13.510287 11.257018 10.248044 9.831906 32 H 1.080203 3.136216 4.463173 4.873809 5.430824 33 H 3.150208 1.079563 2.876745 4.063637 4.431557 34 H 5.116925 5.456659 4.160549 2.759513 2.219742 35 H 7.420878 6.942953 6.348359 5.372674 3.805411 36 H 5.952778 4.892961 2.757008 2.178426 2.211830 37 H 9.280724 9.332500 7.031598 5.735942 5.864771 38 H 11.217746 10.982133 8.579953 7.388739 7.383737 39 H 13.428848 12.998973 10.608285 9.477517 9.304208 40 H 12.375980 11.388652 9.316551 8.419475 7.843636 41 H 9.910728 8.999234 6.899682 5.948119 5.403821 42 H 4.145441 2.666269 1.086398 2.176400 2.905383 43 H 3.904058 3.175194 1.093001 2.120648 3.560890 16 17 18 19 20 16 C 0.000000 17 C 1.346399 0.000000 18 C 2.412866 1.449182 0.000000 19 C 2.772656 2.381076 1.350118 0.000000 20 C 2.440517 2.730526 2.350614 1.335755 0.000000 21 C 2.639631 3.732623 4.054896 3.638288 2.644945 22 C 3.100825 4.135063 4.640654 4.578002 3.861022 23 C 4.748719 5.590561 6.309176 6.614992 6.126464 24 C 4.819465 5.536595 5.946661 6.131967 5.729633 25 C 6.056352 6.587599 6.803269 7.013508 6.773134 26 C 7.171290 7.702936 8.028525 8.334888 8.100407 27 C 8.360242 8.780094 8.970144 9.279226 9.146596 28 C 8.592819 8.894695 8.856808 9.087470 9.061607 29 C 7.696712 7.958079 7.771320 7.899685 7.904272 30 C 6.388316 6.754577 6.668440 6.773148 6.673078 31 C 9.949637 10.175280 10.051771 10.286572 10.334640 32 H 5.578481 6.237985 6.942783 6.575166 5.731858 33 H 5.522792 6.137508 6.035432 4.945682 3.930607 34 H 1.082034 2.111732 3.398040 3.854523 3.429475 35 H 3.307181 2.186104 1.088457 2.159849 3.326935 36 H 3.478975 4.385724 4.370522 3.695253 2.711672 37 H 5.577227 6.363946 7.170105 7.581709 7.136636 38 H 7.269952 7.892138 8.399030 8.758029 8.443328 39 H 9.244616 9.674394 9.935671 10.295149 10.154452 40 H 8.157246 8.315708 7.942286 7.995472 8.094862 41 H 5.797333 6.124682 5.883950 5.863799 5.783359 42 H 4.304752 5.247012 5.269382 4.266096 2.962128 43 H 4.680915 5.880293 6.294737 5.549961 4.219311 21 22 23 24 25 21 C 0.000000 22 C 1.477153 0.000000 23 C 3.889246 2.423875 0.000000 24 C 3.612190 2.217251 1.367359 0.000000 25 C 4.863768 3.588606 2.539930 1.475898 0.000000 26 C 6.093501 4.721504 3.029757 2.508581 1.400429 27 C 7.278760 5.973957 4.411035 3.779784 2.421913 28 C 7.450188 6.309385 5.210520 4.270784 2.795020 29 C 6.490089 5.520760 4.950573 3.765075 2.421810 30 C 5.130560 4.135884 3.768305 2.485931 1.399889 31 C 8.828363 7.727490 6.621910 5.706216 4.230466 32 H 6.304973 7.325803 9.050345 9.461563 10.889515 33 H 5.010971 6.462657 8.797736 8.609895 9.786102 34 H 2.962571 3.079923 4.316056 4.690216 6.019594 35 H 4.885577 5.277337 6.696206 6.245486 6.910572 36 H 1.085143 2.128388 4.478822 3.909773 4.946432 37 H 4.932024 3.482960 1.080076 2.210875 2.943507 38 H 6.288645 4.841023 2.738702 2.738053 2.162304 39 H 8.220196 6.865901 5.072833 4.653786 3.404691 40 H 6.950821 6.156486 5.889954 4.632648 3.404650 41 H 4.480475 3.741650 4.033845 2.677736 2.146991 42 H 2.758375 4.154021 6.488020 6.216866 7.367261 43 H 3.076817 4.111412 6.090110 6.144395 7.429973 26 27 28 29 30 26 C 0.000000 27 C 1.385499 0.000000 28 C 2.408199 1.399635 0.000000 29 C 2.787589 2.425000 1.399015 0.000000 30 C 2.412719 2.787793 2.408279 1.386057 0.000000 31 C 3.720289 2.454083 1.435446 2.454699 3.721193 32 H 11.919408 13.236860 13.612972 12.730842 11.357119 33 H 11.056826 12.181246 12.176286 11.041157 9.793294 34 H 6.990290 8.252242 8.658548 7.906422 6.579334 35 H 8.089314 8.909565 8.703781 7.628101 6.657967 36 H 6.250211 7.318789 7.318933 6.247371 4.960145 37 H 2.923912 4.254136 5.283872 5.303713 4.304044 38 H 1.084356 2.131402 3.384877 3.871783 3.401476 39 H 2.147077 1.083965 2.156788 3.406799 3.871741 40 H 3.871655 3.406926 2.156191 1.084074 2.147689 41 H 3.391951 3.871096 3.392890 2.145205 1.083341 42 H 8.609908 9.730003 9.774191 8.704806 7.438254 43 H 8.498957 9.723545 10.003548 9.119264 7.804247 31 32 33 34 35 31 C 0.000000 32 H 15.022076 0.000000 33 H 13.465042 4.165620 0.000000 34 H 10.046750 5.512288 6.079406 0.000000 35 H 9.808921 7.970326 7.032277 4.190593 0.000000 36 H 8.636642 6.876034 4.876307 3.972016 5.134131 37 H 6.623883 9.745224 9.775791 5.018214 7.497443 38 H 4.583469 11.782909 11.262612 6.929058 8.530699 39 H 2.674934 14.052410 13.153492 9.056204 9.862520 40 H 2.676020 13.196883 11.227939 8.489971 7.722181 41 H 4.597153 10.724842 8.921414 6.142437 5.904772 42 H 11.081816 5.194618 2.573166 4.781401 6.252568 43 H 11.366305 4.810908 3.530152 4.758656 7.315563 36 37 38 39 40 36 H 0.000000 37 H 5.551285 0.000000 38 H 6.588962 2.281058 0.000000 39 H 8.308908 4.708382 2.454777 0.000000 40 H 6.577712 6.321369 4.955819 4.301701 0.000000 41 H 4.180337 4.774920 4.295211 4.955047 2.476677 42 H 2.493521 7.494859 8.824148 10.685838 8.982377 43 H 3.218107 6.969086 8.504731 10.575859 9.574895 41 42 43 41 H 0.000000 42 H 6.643179 0.000000 43 H 7.203960 1.776959 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3249893 0.0642607 0.0618946 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.0068796696 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2862.9727586306 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ 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-94797.chk" B after Tr= 0.000000 -0.000004 0.000002 Rot= 1.000000 0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36561243. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 1746. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2092 300. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 586. Iteration 1 A^-1*A deviation from orthogonality is 2.32D-15 for 2361 1843. Error on total polarization charges = 0.00838 SCF Done: E(RwB97XD) = -1754.31092692 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 0.000001642 -0.000000386 0.000000147 2 9 -0.000000104 -0.000002428 -0.000000126 3 9 -0.000001288 0.000001077 -0.000000080 4 8 0.000001480 0.000000690 0.000000195 5 1 0.000001666 0.000000588 0.000000109 6 7 0.000000286 0.000001876 0.000000172 7 7 0.000001349 0.000001255 0.000000112 8 7 0.000000402 0.000001882 0.000000153 9 7 -0.000000126 0.000000018 -0.000000036 10 7 -0.000001662 -0.000001398 -0.000000228 11 6 0.000001094 0.000001351 0.000000208 12 6 0.000000166 0.000001922 0.000000092 13 6 0.000000334 0.000001856 0.000000161 14 6 0.000000358 0.000000557 0.000000089 15 6 0.000000019 0.000000344 0.000000088 16 6 0.000000066 -0.000000895 -0.000000068 17 6 -0.000000635 -0.000001454 -0.000000180 18 6 -0.000001342 -0.000001366 -0.000000169 19 6 -0.000001734 -0.000000689 -0.000000135 20 6 -0.000001423 0.000000370 -0.000000148 21 6 0.000000241 0.000000606 -0.000000035 22 6 0.000000368 0.000000190 0.000000076 23 6 0.000001440 -0.000000624 0.000000048 24 6 0.000000486 -0.000000492 0.000000032 25 6 0.000000085 -0.000000621 -0.000000048 26 6 0.000000582 -0.000000930 -0.000000016 27 6 0.000000173 -0.000001071 -0.000000029 28 6 -0.000000841 -0.000001077 -0.000000147 29 6 -0.000001397 -0.000000763 -0.000000109 30 6 -0.000000907 -0.000000576 -0.000000095 31 6 -0.000001195 -0.000001269 -0.000000199 32 1 0.000001610 0.000001080 0.000000174 33 1 -0.000000682 0.000002444 0.000000104 34 1 0.000000822 -0.000001152 0.000000019 35 1 -0.000001918 -0.000001961 -0.000000258 36 1 -0.000000461 0.000001072 0.000000062 37 1 0.000001926 -0.000001041 0.000000085 38 1 0.000001339 -0.000001092 0.000000046 39 1 0.000000573 -0.000001409 -0.000000045 40 1 -0.000002113 -0.000000614 -0.000000203 41 1 -0.000001325 -0.000000269 -0.000000133 42 1 -0.000000297 0.000002127 0.000000101 43 1 0.000000945 0.000002270 0.000000216 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002444 RMS 0.000000966 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000197 RMS 0.000000046 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= 2.96D-11 DEPred=-1.75D-11 R=-1.69D+00 Trust test=-1.69D+00 RLast= 4.64D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 ITU= 0 -1 -1 0 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 0 0 0 -1 ITU= -1 0 -1 -1 0 -1 0 -1 -1 -1 -1 0 0 0 -1 -1 0 -1 -1 0 ITU= 0 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 -1 0 0 0 -1 0 -1 0 ITU= -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 Eigenvalues --- 0.00221 0.00268 0.00364 0.00982 0.01164 Eigenvalues --- 0.01276 0.01558 0.01590 0.01688 0.01818 Eigenvalues --- 0.01867 0.01975 0.01990 0.02057 0.02102 Eigenvalues --- 0.02117 0.02144 0.02158 0.02165 0.02198 Eigenvalues --- 0.02212 0.02226 0.02257 0.02274 0.02391 Eigenvalues --- 0.02466 0.02530 0.02553 0.02601 0.02808 Eigenvalues --- 0.03241 0.03550 0.05079 0.05411 0.05500 Eigenvalues --- 0.05827 0.06322 0.06630 0.07126 0.07309 Eigenvalues --- 0.07927 0.08263 0.09242 0.10426 0.12347 Eigenvalues --- 0.13162 0.15153 0.15855 0.15914 0.15969 Eigenvalues --- 0.15994 0.16002 0.16010 0.16038 0.16131 Eigenvalues --- 0.16734 0.17801 0.19288 0.20636 0.20838 Eigenvalues --- 0.22017 0.22683 0.22863 0.22987 0.23846 Eigenvalues --- 0.24036 0.24290 0.24661 0.24779 0.25018 Eigenvalues --- 0.25125 0.25535 0.25858 0.26033 0.28261 Eigenvalues --- 0.29539 0.30095 0.30459 0.30981 0.32474 Eigenvalues --- 0.33237 0.34041 0.34414 0.34843 0.35014 Eigenvalues --- 0.35158 0.35204 0.35291 0.35391 0.35418 Eigenvalues --- 0.35447 0.35474 0.35625 0.35705 0.35792 Eigenvalues --- 0.36005 0.36223 0.36906 0.40672 0.42211 Eigenvalues --- 0.42425 0.42616 0.44231 0.45842 0.46643 Eigenvalues --- 0.46832 0.47933 0.48364 0.49100 0.50498 Eigenvalues --- 0.51287 0.51421 0.52036 0.52742 0.53523 Eigenvalues --- 0.55032 0.56215 0.56862 0.58200 0.61259 Eigenvalues --- 0.64732 0.68179 1.28582 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 140 139 138 137 136 135 134 133 132 131 RFO step: Lambda=-4.75555800D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.21486855D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005475 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29304 0.00000 0.00000 0.00000 0.00000 3.29304 R2 3.24018 -0.00000 0.00000 -0.00000 -0.00000 3.24018 R3 2.53678 -0.00000 0.00000 -0.00000 -0.00000 2.53678 R4 2.55221 0.00000 0.00000 0.00000 0.00000 2.55221 R5 1.84800 0.00000 0.00000 0.00000 0.00000 1.84800 R6 2.60080 -0.00000 0.00000 -0.00000 -0.00000 2.60080 R7 2.55997 0.00000 0.00000 0.00000 0.00000 2.55997 R8 2.49910 -0.00000 0.00000 0.00000 0.00000 2.49910 R9 2.55995 0.00000 0.00000 -0.00000 -0.00000 2.55995 R10 2.49648 -0.00000 0.00000 -0.00000 -0.00000 2.49648 R11 2.53354 -0.00000 0.00000 -0.00000 -0.00000 2.53354 R12 2.74557 0.00000 0.00000 0.00000 0.00000 2.74557 R13 2.45942 0.00000 0.00000 -0.00000 -0.00000 2.45942 R14 2.60205 -0.00000 0.00000 0.00000 0.00000 2.60205 R15 2.19169 -0.00000 0.00000 -0.00000 -0.00000 2.19169 R16 2.04129 0.00000 0.00000 0.00000 0.00000 2.04129 R17 2.04008 0.00000 0.00000 0.00000 0.00000 2.04008 R18 2.86815 0.00000 0.00000 0.00000 0.00000 2.86815 R19 2.05299 0.00000 0.00000 0.00000 0.00000 2.05300 R20 2.06547 0.00000 0.00000 0.00000 0.00000 2.06547 R21 2.96816 0.00000 0.00000 -0.00000 -0.00000 2.96816 R22 2.77703 0.00000 0.00000 0.00000 0.00000 2.77703 R23 2.79643 0.00000 0.00000 0.00000 0.00000 2.79643 R24 2.77796 0.00000 0.00000 0.00000 0.00000 2.77796 R25 2.99341 -0.00000 0.00000 -0.00000 -0.00000 2.99340 R26 2.54433 0.00000 0.00000 -0.00000 -0.00000 2.54433 R27 2.04475 0.00000 0.00000 0.00000 0.00000 2.04475 R28 2.73856 -0.00000 0.00000 0.00000 0.00000 2.73856 R29 2.55135 -0.00000 0.00000 -0.00000 -0.00000 2.55135 R30 2.05689 -0.00000 0.00000 -0.00000 -0.00000 2.05689 R31 2.52421 -0.00000 0.00000 -0.00000 -0.00000 2.52421 R32 2.79141 0.00000 0.00000 0.00000 0.00000 2.79142 R33 2.05062 0.00000 0.00000 0.00000 0.00000 2.05062 R34 2.58393 -0.00000 0.00000 -0.00000 -0.00000 2.58393 R35 2.04105 -0.00000 0.00000 0.00000 0.00000 2.04105 R36 2.78904 -0.00000 0.00000 -0.00000 -0.00000 2.78904 R37 2.64643 -0.00000 0.00000 -0.00000 -0.00000 2.64643 R38 2.64541 -0.00000 0.00000 -0.00000 -0.00000 2.64541 R39 2.61821 0.00000 0.00000 0.00000 0.00000 2.61821 R40 2.04914 0.00000 0.00000 0.00000 0.00000 2.04914 R41 2.64493 -0.00000 0.00000 -0.00000 -0.00000 2.64493 R42 2.04840 -0.00000 0.00000 -0.00000 -0.00000 2.04840 R43 2.64376 -0.00000 0.00000 -0.00000 -0.00000 2.64376 R44 2.71260 -0.00000 0.00000 0.00000 0.00000 2.71260 R45 2.61927 0.00000 0.00000 0.00000 0.00000 2.61927 R46 2.04860 0.00000 0.00000 0.00000 0.00000 2.04860 R47 2.04722 0.00000 0.00000 0.00000 0.00000 2.04722 A1 1.55382 -0.00000 0.00000 -0.00000 -0.00000 1.55382 A2 1.86579 0.00000 0.00000 0.00000 0.00000 1.86580 A3 1.79398 0.00000 0.00000 -0.00000 -0.00000 1.79398 A4 1.79334 0.00000 0.00000 0.00000 0.00000 1.79334 A5 1.90975 -0.00000 0.00000 -0.00000 -0.00000 1.90975 A6 2.09552 0.00000 0.00000 0.00000 0.00000 2.09552 A7 2.27767 -0.00000 0.00000 -0.00000 -0.00000 2.27767 A8 1.94989 0.00000 0.00000 -0.00000 -0.00000 1.94989 A9 2.00092 -0.00000 0.00000 -0.00000 -0.00000 2.00092 A10 2.15845 -0.00000 0.00000 -0.00000 -0.00000 2.15845 A11 2.12382 0.00000 0.00000 0.00000 0.00000 2.12382 A12 1.92676 0.00000 0.00000 0.00000 0.00000 1.92676 A13 2.21229 0.00000 0.00000 0.00000 0.00000 2.21229 A14 2.14413 -0.00000 0.00000 -0.00000 -0.00000 2.14413 A15 1.92572 0.00000 0.00000 0.00000 0.00000 1.92572 A16 1.88882 -0.00000 0.00000 -0.00000 -0.00000 1.88882 A17 1.90501 -0.00000 0.00000 -0.00000 -0.00000 1.90501 A18 1.96050 0.00000 0.00000 -0.00000 -0.00000 1.96050 A19 1.87661 -0.00000 0.00000 0.00000 0.00000 1.87661 A20 1.90664 0.00000 0.00000 -0.00000 -0.00000 1.90664 A21 1.97503 -0.00000 0.00000 0.00000 0.00000 1.97503 A22 2.00789 0.00000 0.00000 0.00000 0.00000 2.00789 A23 2.00664 0.00000 0.00000 0.00000 0.00000 2.00664 A24 2.11579 0.00000 0.00000 -0.00000 -0.00000 2.11579 A25 2.11004 0.00000 0.00000 -0.00001 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0.00000 -0.00000 -0.00000 2.19272 A45 2.02819 0.00000 0.00000 0.00000 0.00000 2.02819 A46 2.13288 -0.00000 0.00000 -0.00001 -0.00001 2.13288 A47 1.92906 -0.00000 0.00000 0.00000 0.00000 1.92906 A48 1.94456 0.00000 0.00000 0.00000 0.00000 1.94456 A49 1.99223 -0.00000 0.00000 0.00000 0.00000 1.99223 A50 2.19576 -0.00000 0.00000 -0.00000 -0.00000 2.19576 A51 2.09509 0.00000 0.00000 0.00000 0.00000 2.09509 A52 1.93201 0.00000 0.00000 0.00000 0.00000 1.93201 A53 2.10273 -0.00000 0.00000 0.00000 0.00000 2.10273 A54 2.24839 -0.00000 0.00000 -0.00000 -0.00000 2.24839 A55 1.99678 -0.00000 0.00000 0.00000 0.00000 1.99678 A56 2.07776 0.00000 0.00000 0.00000 0.00000 2.07776 A57 2.20861 0.00000 0.00000 -0.00000 -0.00000 2.20861 A58 2.11876 0.00000 0.00000 -0.00000 -0.00000 2.11876 A59 2.08764 -0.00000 0.00000 -0.00000 -0.00000 2.08764 A60 2.07678 -0.00000 0.00000 0.00000 0.00000 2.07678 A61 2.10771 0.00000 0.00000 -0.00000 -0.00000 2.10771 A62 2.10200 0.00000 0.00000 -0.00000 -0.00000 2.10200 A63 2.07341 -0.00000 0.00000 0.00000 0.00000 2.07341 A64 2.08894 0.00000 0.00000 0.00000 0.00000 2.08894 A65 2.09960 -0.00000 0.00000 0.00000 0.00000 2.09960 A66 2.09463 -0.00000 0.00000 -0.00000 -0.00000 2.09463 A67 2.09625 0.00000 0.00000 0.00000 0.00000 2.09625 A68 2.09265 0.00000 0.00000 -0.00000 -0.00000 2.09265 A69 2.09428 -0.00000 0.00000 0.00000 0.00000 2.09428 A70 2.08913 0.00000 0.00000 -0.00000 -0.00000 2.08913 A71 2.09442 -0.00000 0.00000 -0.00000 -0.00000 2.09442 A72 2.09963 -0.00000 0.00000 0.00000 0.00000 2.09963 A73 2.10754 -0.00000 0.00000 -0.00000 -0.00000 2.10754 A74 2.07912 -0.00000 0.00000 -0.00000 -0.00000 2.07912 A75 2.09653 0.00000 0.00000 0.00000 0.00000 2.09653 A76 3.14130 -0.00000 0.00000 -0.00000 -0.00000 3.14130 A77 3.14161 -0.00000 0.00000 -0.00000 -0.00000 3.14160 D1 0.00755 -0.00000 0.00000 -0.00000 -0.00000 0.00755 D2 3.13404 -0.00000 0.00000 -0.00001 -0.00001 3.13403 D3 -0.00857 0.00000 0.00000 0.00000 0.00000 -0.00857 D4 3.12223 -0.00000 0.00000 -0.00000 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0.00001 2.44868 D42 -0.10132 0.00000 0.00000 0.00001 0.00001 -0.10131 D43 0.07859 0.00000 0.00000 -0.00001 -0.00001 0.07858 D44 2.67211 0.00000 0.00000 -0.00001 -0.00001 2.67211 D45 -2.39379 0.00000 0.00000 -0.00001 -0.00001 -2.39380 D46 0.19973 0.00000 0.00000 -0.00000 -0.00000 0.19973 D47 -2.89632 -0.00000 0.00000 -0.00001 -0.00001 -2.89632 D48 0.26216 -0.00000 0.00000 -0.00000 -0.00000 0.26216 D49 -0.27478 -0.00000 0.00000 -0.00001 -0.00001 -0.27479 D50 2.88370 0.00000 0.00000 -0.00000 -0.00000 2.88370 D51 2.28132 -0.00000 0.00000 -0.00000 -0.00000 2.28132 D52 -0.84338 0.00000 0.00000 -0.00000 -0.00000 -0.84339 D53 0.05887 -0.00000 0.00000 0.00001 0.00001 0.05888 D54 3.08811 0.00000 0.00000 0.00000 0.00000 3.08811 D55 -2.51434 0.00000 0.00000 0.00001 0.00001 -2.51433 D56 0.51489 0.00000 0.00000 0.00000 0.00000 0.51489 D57 1.21942 0.00000 0.00000 0.00001 0.00001 1.21944 D58 -2.03453 0.00000 0.00000 0.00001 0.00001 -2.03452 D59 -0.22434 0.00000 0.00000 0.00000 0.00000 -0.22434 D60 -2.56578 0.00000 0.00000 0.00000 0.00000 -2.56578 D61 2.28271 0.00000 0.00000 0.00000 0.00000 2.28271 D62 -0.05874 0.00000 0.00000 0.00000 0.00000 -0.05874 D63 3.13203 0.00000 0.00000 0.00000 0.00000 3.13203 D64 -0.20394 0.00000 0.00000 0.00000 0.00000 -0.20394 D65 -0.02665 -0.00000 0.00000 -0.00000 -0.00000 -0.02665 D66 2.92057 -0.00000 0.00000 -0.00000 -0.00000 2.92057 D67 -2.83769 0.00000 0.00000 0.00000 0.00000 -2.83769 D68 0.48449 -0.00000 0.00000 0.00000 0.00000 0.48450 D69 0.49456 0.00000 0.00000 0.00000 0.00000 0.49456 D70 -2.46645 0.00000 0.00000 0.00000 0.00000 -2.46644 D71 -0.25981 -0.00000 0.00000 -0.00000 -0.00000 -0.25981 D72 2.68904 -0.00000 0.00000 -0.00000 -0.00000 2.68904 D73 2.77083 0.00000 0.00000 -0.00001 -0.00001 2.77082 D74 -0.25482 -0.00000 0.00000 -0.00000 -0.00000 -0.25483 D75 -0.06919 0.00000 0.00000 0.00006 0.00006 -0.06913 D76 3.05648 0.00000 0.00000 0.00005 0.00005 3.05653 D77 1.26319 0.00000 0.00000 0.00005 0.00005 1.26325 D78 -1.89432 0.00000 0.00000 0.00005 0.00005 -1.89427 D79 -2.68470 0.00000 0.00000 0.00005 0.00005 -2.68465 D80 0.44097 0.00000 0.00000 0.00005 0.00005 0.44101 D81 0.00826 -0.00000 0.00000 -0.00000 -0.00000 0.00826 D82 3.13970 -0.00000 0.00000 -0.00000 -0.00000 3.13970 D83 -3.12139 0.00000 0.00000 0.00000 0.00000 -3.12139 D84 0.01005 -0.00000 0.00000 0.00000 0.00000 0.01005 D85 -2.95314 0.00000 0.00000 0.00002 0.00002 -2.95312 D86 0.18892 0.00000 0.00000 0.00002 0.00002 0.18894 D87 0.19903 0.00000 0.00000 0.00002 0.00002 0.19905 D88 -2.94210 0.00000 0.00000 0.00002 0.00002 -2.94208 D89 -3.13229 0.00000 0.00000 0.00000 0.00000 -3.13229 D90 0.02182 0.00000 0.00000 0.00000 0.00000 0.02182 D91 0.00884 0.00000 0.00000 0.00000 0.00000 0.00884 D92 -3.12024 0.00000 0.00000 0.00000 0.00000 -3.12024 D93 3.13426 -0.00000 0.00000 -0.00000 -0.00000 3.13425 D94 -0.00632 -0.00000 0.00000 -0.00000 -0.00000 -0.00632 D95 -0.00689 -0.00000 0.00000 -0.00000 -0.00000 -0.00689 D96 3.13573 0.00000 0.00000 -0.00000 -0.00000 3.13573 D97 -0.00478 0.00000 0.00000 -0.00000 -0.00000 -0.00478 D98 -3.14010 0.00000 0.00000 0.00000 0.00000 -3.14010 D99 3.12451 0.00000 0.00000 -0.00000 -0.00000 3.12451 D100 -0.01082 -0.00000 0.00000 -0.00000 -0.00000 -0.01082 D101 -0.00135 -0.00000 0.00000 -0.00000 -0.00000 -0.00135 D102 -3.13954 -0.00000 0.00000 -0.00000 -0.00000 -3.13954 D103 3.13399 -0.00000 0.00000 -0.00000 -0.00000 3.13399 D104 -0.00420 -0.00000 0.00000 -0.00000 -0.00000 -0.00420 D105 0.00328 -0.00000 0.00000 0.00000 0.00000 0.00328 D106 -3.14003 -0.00000 0.00000 0.00000 0.00000 -3.14003 D107 3.14146 0.00000 0.00000 0.00000 0.00000 3.14146 D108 -0.00185 0.00000 0.00000 0.00000 0.00000 -0.00185 D109 0.00090 0.00000 0.00000 0.00000 0.00000 0.00090 D110 3.14146 -0.00000 0.00000 0.00000 0.00000 3.14146 D111 -3.13897 0.00000 0.00000 0.00000 0.00000 -3.13897 D112 0.00159 -0.00000 0.00000 0.00000 0.00000 0.00159 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 0.000055 0.000004 NO Predicted change in Energy=-2.977707D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.698630 5.255614 7.297032 2 9 0 -1.098345 8.020863 3.889222 3 9 0 3.916395 9.708280 4.006348 4 8 0 3.114787 5.639114 4.848443 5 1 0 3.293426 5.419489 3.912401 6 7 0 5.245570 7.458533 0.932355 7 7 0 4.379172 6.034004 2.446614 8 7 0 4.970322 7.082087 3.068860 9 7 0 2.057544 7.509882 8.469822 10 7 0 -0.507692 9.397694 15.390488 11 6 0 4.568136 6.309406 1.168451 12 6 0 5.475831 7.918195 2.150801 13 6 0 4.955344 7.170363 4.518992 14 6 0 3.553387 6.928331 5.047696 15 6 0 2.441476 8.032683 4.942334 16 6 0 1.081356 7.560691 4.600096 17 6 0 0.136001 8.437679 4.212813 18 6 0 0.376373 9.857399 4.376358 19 6 0 1.664953 10.258634 4.339086 20 6 0 2.680455 9.398548 4.454182 21 6 0 3.101077 7.551029 6.299583 22 6 0 2.320459 6.882260 7.360415 23 6 0 1.044212 5.475813 8.866493 24 6 0 1.333870 6.725485 9.339876 25 6 0 0.939463 7.282818 10.648347 26 6 0 0.403377 6.470797 11.655538 27 6 0 0.027330 7.009768 12.875254 28 6 0 0.189755 8.380487 13.107045 29 6 0 0.730887 9.201243 12.111666 30 6 0 1.101391 8.651349 10.894499 31 6 0 -0.195961 8.943282 14.369974 32 1 0 4.204424 5.657428 0.387761 33 1 0 5.989658 8.831481 2.410312 34 1 0 0.851257 6.506410 4.679747 35 1 0 -0.454244 10.488456 4.687132 36 1 0 3.741214 8.326385 6.707728 37 1 0 0.481631 4.685472 9.341285 38 1 0 0.286130 5.404487 11.497221 39 1 0 -0.385541 6.374026 13.650076 40 1 0 0.857282 10.262450 12.293545 41 1 0 1.520995 9.280571 10.118843 42 1 0 5.341382 8.145046 4.803996 43 1 0 5.601834 6.391965 4.932270 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.204117 0.000000 3 F 5.964336 5.292326 0.000000 4 O 2.854498 4.933894 4.231998 0.000000 5 H 3.745124 5.104443 4.334817 0.977917 0.000000 6 N 7.612013 7.021719 4.034538 4.815212 4.104782 7 N 5.596226 6.002659 4.018362 2.742880 1.924839 8 N 5.649549 6.195402 2.981029 2.948236 2.507543 9 N 2.566316 5.585932 5.311392 4.210929 5.164033 10 N 9.355678 11.598433 12.217514 11.763672 12.728751 11 C 6.848653 6.514652 4.475575 4.012961 3.153744 12 C 6.916666 6.800914 3.013188 4.248060 3.756282 13 C 4.689344 6.145495 2.789846 2.416797 2.489072 14 C 3.361192 4.916736 2.990702 1.376282 1.906064 15 C 3.715983 3.693172 2.420554 2.488239 2.935194 16 C 3.601093 2.338417 3.605846 2.808732 3.154509 17 C 4.698909 1.342407 3.993550 4.136322 4.378248 18 C 5.608486 2.405194 3.562429 5.051307 5.330994 19 C 5.812124 3.584105 2.341495 4.868412 5.123604 20 C 5.119539 4.061591 1.350569 3.804922 4.062286 21 C 2.868918 4.864743 3.252291 2.400295 3.206104 22 C 1.742603 5.003380 4.667244 2.913138 3.869776 23 C 1.714631 5.986739 7.055793 4.523126 5.441063 24 C 2.542987 6.107642 6.634231 4.952255 5.916331 25 C 3.989637 7.098108 7.672101 6.408797 7.374693 26 C 4.706477 8.060616 9.018464 7.374278 8.331495 27 C 6.081683 9.112531 10.053074 8.708661 9.671045 28 C 6.767406 9.314332 9.923385 9.180165 10.146022 29 C 6.299620 8.505760 8.723573 8.433632 9.385958 30 C 4.982918 7.369549 7.515848 7.048554 7.999976 31 C 8.198468 10.559891 11.175931 10.608399 11.573840 32 H 7.360603 6.779780 5.439350 4.591876 3.648235 33 H 7.421575 7.285881 2.759443 4.939694 4.600829 34 H 3.022037 2.592189 4.483359 2.429862 2.781081 35 H 6.231298 2.672179 4.491618 6.023298 6.351351 36 H 3.734844 5.608801 3.039371 3.327278 4.057636 37 H 2.446451 6.583779 8.092450 5.294202 6.157739 38 H 4.433837 8.163567 9.370946 7.229288 8.159262 39 H 6.779070 9.924436 11.073635 9.500586 10.453146 40 H 7.123301 8.915258 8.851153 9.049923 9.981616 41 H 4.918785 6.874298 6.579017 6.601325 7.521262 42 H 5.275764 6.505560 2.260648 3.352521 3.523880 43 H 4.703020 6.973784 3.833534 2.599849 2.704550 6 7 8 9 10 6 N 0.000000 7 N 2.252311 0.000000 8 N 2.186807 1.354668 0.000000 9 N 8.184104 6.621723 6.151234 0.000000 10 N 15.681134 14.238670 13.681856 7.618391 0.000000 11 C 1.354677 1.321081 2.090537 7.813721 15.413238 12 C 1.322467 2.200077 1.340690 7.195932 14.604136 13 C 3.609881 2.432702 1.452894 4.911372 12.369122 14 C 4.481142 2.871824 2.438676 3.779774 11.382595 15 C 4.926715 3.738717 3.287644 3.586627 10.941881 16 C 5.550085 4.224198 4.206876 3.991279 11.060389 17 C 6.150433 5.186676 5.149458 4.761855 11.237276 18 C 6.428436 5.862137 5.524154 5.009353 11.059112 19 C 5.680423 5.366184 4.757036 4.977224 11.295800 20 C 4.769354 4.270377 3.539576 4.481121 11.391536 21 C 5.780531 4.333620 3.761855 2.408442 9.953790 22 C 7.085783 5.394746 5.047688 1.301468 8.877382 23 C 9.194190 7.255920 7.183801 2.306864 7.768659 24 C 9.301890 7.567633 7.257864 1.376944 6.866001 25 C 10.628919 8.981066 8.587009 2.459193 5.390256 26 C 11.807163 10.040021 9.744829 3.736944 4.831834 27 C 13.040869 11.342274 10.981975 4.876445 3.509251 28 C 13.214928 11.691962 11.193963 5.074487 2.595237 29 C 12.181806 10.805305 10.209602 4.228918 3.510463 30 C 10.855474 9.431919 8.869714 2.845387 4.833229 31 C 14.573412 13.098177 12.564621 6.476473 1.159791 32 H 2.150476 2.100290 3.131220 8.565068 16.164017 33 H 2.150119 3.228136 2.129111 7.343420 14.526566 34 H 5.853159 4.201932 4.460163 4.102042 11.177040 35 H 7.467708 6.944348 6.606668 5.430445 10.758924 36 H 6.030853 4.880481 4.037369 2.570292 9.725802 37 H 10.054605 8.034044 8.076845 3.349663 7.731536 38 H 11.850381 9.953029 9.787403 4.090933 5.633239 39 H 13.950842 12.179313 11.880604 5.838995 3.490920 40 H 12.497826 11.280316 10.588986 4.861905 3.493138 41 H 10.078881 8.807523 8.150672 2.478405 5.649737 42 H 3.933203 3.307506 2.068397 4.962389 12.159548 43 H 4.154974 2.793121 2.085035 5.130888 12.479385 11 12 13 14 15 11 C 0.000000 12 C 2.092157 0.000000 13 C 3.480992 2.537418 0.000000 14 C 4.057256 3.614917 1.517758 0.000000 15 C 4.662034 4.124691 2.691160 1.570681 0.000000 16 C 5.049707 5.043636 3.894447 2.590591 1.479808 17 C 5.782863 5.747656 4.992585 3.828014 2.451824 18 C 6.360015 5.892206 5.311071 4.373048 2.813284 19 C 5.837619 4.978859 4.516244 3.893486 2.433466 20 C 4.888984 3.912945 3.184985 2.686307 1.470031 21 C 5.479271 4.794441 2.598791 1.469543 1.584041 22 C 6.612158 6.178156 3.885782 2.621241 2.680528 23 C 8.507218 8.408626 6.088449 4.794681 4.887632 24 C 8.798055 8.382195 6.045983 4.836342 4.719526 25 C 10.197216 9.653529 7.328637 6.190763 5.947850 26 C 11.284957 10.870362 8.493531 7.334540 7.187520 27 C 12.576115 12.063387 9.702485 8.585474 8.354979 28 C 12.883696 12.173561 9.895953 8.853015 8.476657 29 C 11.951617 11.107634 8.922959 7.939288 7.462638 30 C 10.587682 9.804361 7.595614 6.570097 6.132441 31 C 14.279850 13.510300 11.257043 10.248048 9.831869 32 H 1.080203 3.136216 4.463174 4.873812 5.430834 33 H 3.150208 1.079563 2.876744 4.063643 4.431570 34 H 5.116952 5.456683 4.160553 2.759512 2.219742 35 H 7.420908 6.942982 6.348358 5.372672 3.805410 36 H 5.952781 4.892965 2.757002 2.178426 2.211831 37 H 9.280727 9.332502 7.031592 5.735940 5.864774 38 H 11.217751 10.982135 8.579950 7.388737 7.383730 39 H 13.428852 12.998980 10.608294 9.477518 9.304189 40 H 12.375973 11.388669 9.316587 8.419481 7.843585 41 H 9.910722 8.999250 6.899714 5.948124 5.403772 42 H 4.145440 2.666268 1.086398 2.176399 2.905377 43 H 3.904059 3.175189 1.093001 2.120648 3.560888 16 17 18 19 20 16 C 0.000000 17 C 1.346399 0.000000 18 C 2.412866 1.449183 0.000000 19 C 2.772654 2.381075 1.350117 0.000000 20 C 2.440518 2.730526 2.350615 1.335754 0.000000 21 C 2.639626 3.732617 4.054891 3.638286 2.644949 22 C 3.100808 4.135043 4.640637 4.577993 3.861023 23 C 4.748709 5.590548 6.309168 6.614991 6.126469 24 C 4.819424 5.536539 5.946611 6.131938 5.729622 25 C 6.056293 6.587514 6.803188 7.013458 6.773112 26 C 7.171247 7.702874 8.028465 8.334852 8.100392 27 C 8.360187 8.780012 8.970065 9.279176 9.146573 28 C 8.592741 8.894578 8.856691 9.087395 9.061571 29 C 7.696617 7.957939 7.771177 7.899592 7.904227 30 C 6.388227 6.754447 6.668310 6.773065 6.673038 31 C 9.949553 10.175153 10.051643 10.286490 10.334601 32 H 5.578506 6.238020 6.942812 6.575179 5.731862 33 H 5.522816 6.137540 6.035463 4.945706 3.930623 34 H 1.082034 2.111733 3.398041 3.854521 3.429476 35 H 3.307181 2.186105 1.088457 2.159849 3.326936 36 H 3.478972 4.385721 4.370520 3.695256 2.711682 37 H 5.577224 6.363940 7.170104 7.581714 7.136644 38 H 7.269934 7.892109 8.399003 8.758013 8.443324 39 H 9.244572 9.674327 9.935605 10.295108 10.154435 40 H 8.157136 8.315543 7.942115 7.995359 8.094807 41 H 5.797227 6.124529 5.883793 5.863696 5.783308 42 H 4.304750 5.247011 5.269377 4.266091 2.962123 43 H 4.680918 5.880298 6.294737 5.549958 4.219309 21 22 23 24 25 21 C 0.000000 22 C 1.477153 0.000000 23 C 3.889247 2.423874 0.000000 24 C 3.612191 2.217251 1.367359 0.000000 25 C 4.863770 3.588605 2.539929 1.475897 0.000000 26 C 6.093500 4.721502 3.029758 2.508580 1.400429 27 C 7.278759 5.973956 4.411036 3.779784 2.421913 28 C 7.450190 6.309385 5.210519 4.270784 2.795020 29 C 6.490093 5.520761 4.950571 3.765075 2.421810 30 C 5.130565 4.135885 3.768303 2.485931 1.399889 31 C 8.828365 7.727489 6.621909 5.706215 4.230466 32 H 6.304977 7.325807 9.050349 9.461563 10.889512 33 H 5.010977 6.462663 8.797739 8.609903 9.786115 34 H 2.962564 3.079902 4.316040 4.690171 6.019532 35 H 4.885568 5.277316 6.696194 6.245424 6.910471 36 H 1.085143 2.128390 4.478822 3.909781 4.946445 37 H 4.932025 3.482960 1.080076 2.210874 2.943506 38 H 6.288641 4.841020 2.738706 2.738053 2.162304 39 H 8.220194 6.865899 5.072835 4.653786 3.404691 40 H 6.950827 6.156488 5.889951 4.632647 3.404650 41 H 4.480482 3.741652 4.033842 2.677736 2.146991 42 H 2.758370 4.154020 6.488016 6.216873 7.367276 43 H 3.076811 4.111412 6.090104 6.144408 7.429997 26 27 28 29 30 26 C 0.000000 27 C 1.385499 0.000000 28 C 2.408199 1.399635 0.000000 29 C 2.787589 2.425000 1.399015 0.000000 30 C 2.412719 2.787793 2.408279 1.386057 0.000000 31 C 3.720289 2.454083 1.435446 2.454699 3.721193 32 H 11.919410 13.236858 13.612964 12.730830 11.357108 33 H 11.056834 12.181257 12.176303 11.041180 9.793315 34 H 6.990245 8.252185 8.658469 7.906328 6.579245 35 H 8.089239 8.909463 8.703631 7.627919 6.657805 36 H 6.250215 7.318797 7.318951 6.247398 4.960172 37 H 2.923915 4.254137 5.283869 5.303709 4.304040 38 H 1.084356 2.131403 3.384877 3.871783 3.401476 39 H 2.147077 1.083965 2.156788 3.406798 3.871741 40 H 3.871655 3.406926 2.156191 1.084074 2.147689 41 H 3.391951 3.871096 3.392890 2.145205 1.083341 42 H 8.609915 9.730016 9.774217 8.704841 7.438285 43 H 8.498971 9.723569 10.003588 9.119315 7.804292 31 32 33 34 35 31 C 0.000000 32 H 15.022067 0.000000 33 H 13.465062 4.165620 0.000000 34 H 10.046666 5.512318 6.079429 0.000000 35 H 9.808756 7.970358 7.032307 4.190593 0.000000 36 H 8.636661 6.876037 4.876311 3.972010 5.134124 37 H 6.623880 9.745228 9.775794 5.018204 7.497441 38 H 4.583469 11.782916 11.262612 6.929037 8.530662 39 H 2.674934 14.052412 13.153499 9.056158 9.862435 40 H 2.676019 13.196866 11.227967 8.489864 7.721962 41 H 4.597153 10.724827 8.921439 6.142334 5.904578 42 H 11.081844 5.194617 2.573165 4.781400 6.252560 43 H 11.366350 4.810910 3.530144 4.758660 7.315560 36 37 38 39 40 36 H 0.000000 37 H 5.551284 0.000000 38 H 6.588956 2.281067 0.000000 39 H 8.308911 4.708384 2.454777 0.000000 40 H 6.577748 6.321364 4.955820 4.301701 0.000000 41 H 4.180376 4.774914 4.295211 4.955047 2.476678 42 H 2.493515 7.494853 8.824143 10.685845 8.982422 43 H 3.218096 6.969076 8.504729 10.575875 9.574958 41 42 43 41 H 0.000000 42 H 6.643220 0.000000 43 H 7.204015 1.776959 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3249911 0.0642611 0.0618947 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.0080139765 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2862.9738929135 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ 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-94797.chk" B after Tr= 0.000018 -0.000003 0.000004 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36561243. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 2669. Iteration 1 A*A^-1 deviation from orthogonality is 2.21D-15 for 2249 2166. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 2669. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 1807 1314. Error on total polarization charges = 0.00838 SCF Done: E(RwB97XD) = -1754.31092692 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 0.000001526 -0.000000253 0.000000048 2 9 -0.000000151 -0.000002416 -0.000000166 3 9 -0.000001242 0.000001030 -0.000000095 4 8 0.000001344 0.000000507 0.000000171 5 1 0.000001659 0.000000678 0.000000172 6 7 0.000000333 0.000001786 0.000000218 7 7 0.000001106 0.000001333 0.000000203 8 7 0.000000653 0.000001692 0.000000181 9 7 0.000000045 0.000000008 0.000000078 10 7 -0.000001521 -0.000001415 -0.000000161 11 6 0.000001222 0.000001328 0.000000096 12 6 -0.000000117 0.000002201 0.000000093 13 6 0.000000451 0.000001781 0.000000091 14 6 0.000000782 0.000001076 0.000000051 15 6 -0.000000438 -0.000000198 -0.000000154 16 6 0.000000216 -0.000000942 -0.000000008 17 6 -0.000000546 -0.000001470 -0.000000119 18 6 -0.000001571 -0.000001489 -0.000000172 19 6 -0.000001773 -0.000000344 -0.000000194 20 6 -0.000001084 0.000000204 0.000000066 21 6 -0.000000084 0.000000600 0.000000099 22 6 0.000000562 0.000000098 0.000000044 23 6 0.000001368 -0.000000728 0.000000122 24 6 0.000000496 -0.000000404 -0.000000044 25 6 0.000000034 -0.000000717 -0.000000040 26 6 0.000000551 -0.000000994 0.000000014 27 6 0.000000140 -0.000001286 -0.000000118 28 6 -0.000000739 -0.000000969 -0.000000039 29 6 -0.000001300 -0.000000707 -0.000000181 30 6 -0.000000896 -0.000000428 -0.000000090 31 6 -0.000001449 -0.000001229 -0.000000278 32 1 0.000001630 0.000001062 0.000000210 33 1 -0.000000662 0.000002409 0.000000086 34 1 0.000000870 -0.000000977 -0.000000002 35 1 -0.000001913 -0.000001949 -0.000000286 36 1 -0.000000511 0.000001124 -0.000000005 37 1 0.000001946 -0.000001036 0.000000077 38 1 0.000001300 -0.000001023 0.000000036 39 1 0.000000542 -0.000001414 -0.000000045 40 1 -0.000002060 -0.000000630 -0.000000192 41 1 -0.000001304 -0.000000289 -0.000000091 42 1 -0.000000294 0.000002089 0.000000110 43 1 0.000000878 0.000002302 0.000000215 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002416 RMS 0.000000963 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000192 RMS 0.000000045 Search for a local minimum. Step number 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= -7.59D-11 DEPred=-2.98D-11 R= 2.55D+00 Trust test= 2.55D+00 RLast= 1.44D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 ITU= -1 0 -1 -1 0 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 0 0 0 ITU= -1 -1 0 -1 -1 0 -1 0 -1 -1 -1 -1 0 0 0 -1 -1 0 -1 -1 ITU= 0 0 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 -1 0 0 0 -1 0 -1 ITU= 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 Eigenvalues --- 0.00221 0.00268 0.00364 0.00982 0.01164 Eigenvalues --- 0.01276 0.01558 0.01590 0.01688 0.01818 Eigenvalues --- 0.01867 0.01975 0.01990 0.02057 0.02102 Eigenvalues --- 0.02117 0.02144 0.02158 0.02165 0.02198 Eigenvalues --- 0.02212 0.02226 0.02257 0.02274 0.02391 Eigenvalues --- 0.02466 0.02530 0.02553 0.02601 0.02808 Eigenvalues --- 0.03241 0.03550 0.05079 0.05411 0.05500 Eigenvalues --- 0.05827 0.06322 0.06630 0.07126 0.07309 Eigenvalues --- 0.07927 0.08263 0.09242 0.10426 0.12347 Eigenvalues --- 0.13162 0.15153 0.15855 0.15914 0.15969 Eigenvalues --- 0.15994 0.16002 0.16010 0.16038 0.16131 Eigenvalues --- 0.16734 0.17801 0.19288 0.20636 0.20838 Eigenvalues --- 0.22017 0.22683 0.22863 0.22987 0.23846 Eigenvalues --- 0.24036 0.24290 0.24661 0.24779 0.25018 Eigenvalues --- 0.25125 0.25535 0.25858 0.26033 0.28261 Eigenvalues --- 0.29539 0.30095 0.30459 0.30981 0.32474 Eigenvalues --- 0.33237 0.34041 0.34414 0.34843 0.35014 Eigenvalues --- 0.35158 0.35204 0.35291 0.35391 0.35418 Eigenvalues --- 0.35447 0.35474 0.35625 0.35705 0.35792 Eigenvalues --- 0.36005 0.36223 0.36906 0.40672 0.42211 Eigenvalues --- 0.42425 0.42616 0.44231 0.45842 0.46643 Eigenvalues --- 0.46832 0.47933 0.48364 0.49100 0.50498 Eigenvalues --- 0.51287 0.51421 0.52036 0.52742 0.53523 Eigenvalues --- 0.55032 0.56215 0.56862 0.58200 0.61259 Eigenvalues --- 0.64732 0.68179 1.28582 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 141 140 139 138 137 136 135 134 133 132 RFO step: Lambda=-3.89148486D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.21486858D-03 Quartic linear search produced a step of -0.08930. Iteration 1 RMS(Cart)= 0.00000798 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29304 -0.00000 -0.00000 0.00000 -0.00000 3.29304 R2 3.24018 0.00000 0.00000 0.00000 0.00000 3.24018 R3 2.53678 -0.00000 0.00000 -0.00000 -0.00000 2.53678 R4 2.55221 0.00000 -0.00000 -0.00000 -0.00000 2.55221 R5 1.84800 -0.00000 -0.00000 -0.00000 -0.00000 1.84800 R6 2.60080 0.00000 0.00000 0.00000 0.00000 2.60080 R7 2.55997 -0.00000 -0.00000 0.00000 -0.00000 2.55997 R8 2.49910 -0.00000 -0.00000 0.00000 0.00000 2.49910 R9 2.55995 0.00000 0.00000 -0.00000 -0.00000 2.55995 R10 2.49648 0.00000 0.00000 0.00000 0.00000 2.49648 R11 2.53354 0.00000 0.00000 -0.00000 -0.00000 2.53354 R12 2.74557 -0.00000 -0.00000 0.00000 0.00000 2.74557 R13 2.45942 0.00000 0.00000 0.00000 0.00000 2.45942 R14 2.60205 -0.00000 -0.00000 -0.00000 -0.00000 2.60205 R15 2.19169 0.00000 0.00000 0.00000 0.00000 2.19169 R16 2.04129 -0.00000 -0.00000 -0.00000 -0.00000 2.04129 R17 2.04008 -0.00000 -0.00000 -0.00000 -0.00000 2.04008 R18 2.86815 -0.00000 -0.00000 0.00000 0.00000 2.86815 R19 2.05300 -0.00000 -0.00000 0.00000 0.00000 2.05300 R20 2.06547 -0.00000 -0.00000 -0.00000 -0.00000 2.06547 R21 2.96816 -0.00000 0.00000 -0.00000 -0.00000 2.96816 R22 2.77703 0.00000 -0.00000 0.00000 0.00000 2.77704 R23 2.79643 -0.00000 -0.00000 0.00000 0.00000 2.79643 R24 2.77796 0.00000 -0.00000 0.00000 0.00000 2.77796 R25 2.99340 -0.00000 0.00000 0.00000 0.00000 2.99340 R26 2.54433 0.00000 0.00000 -0.00000 -0.00000 2.54433 R27 2.04475 -0.00000 -0.00000 -0.00000 -0.00000 2.04475 R28 2.73856 -0.00000 -0.00000 0.00000 0.00000 2.73856 R29 2.55135 0.00000 0.00000 -0.00000 -0.00000 2.55135 R30 2.05689 -0.00000 0.00000 -0.00000 -0.00000 2.05689 R31 2.52421 0.00000 0.00000 -0.00000 0.00000 2.52421 R32 2.79142 -0.00000 -0.00000 -0.00000 -0.00000 2.79141 R33 2.05062 0.00000 -0.00000 -0.00000 -0.00000 2.05062 R34 2.58393 0.00000 0.00000 0.00000 0.00000 2.58393 R35 2.04105 -0.00000 -0.00000 -0.00000 -0.00000 2.04105 R36 2.78904 0.00000 0.00000 0.00000 0.00000 2.78904 R37 2.64643 0.00000 0.00000 0.00000 0.00000 2.64643 R38 2.64541 0.00000 0.00000 0.00000 0.00000 2.64541 R39 2.61821 -0.00000 -0.00000 -0.00000 -0.00000 2.61821 R40 2.04914 -0.00000 -0.00000 -0.00000 -0.00000 2.04914 R41 2.64493 0.00000 0.00000 0.00000 0.00000 2.64493 R42 2.04840 0.00000 0.00000 -0.00000 -0.00000 2.04840 R43 2.64376 0.00000 0.00000 0.00000 0.00000 2.64376 R44 2.71260 -0.00000 -0.00000 -0.00000 -0.00000 2.71260 R45 2.61927 -0.00000 -0.00000 -0.00000 -0.00000 2.61927 R46 2.04860 -0.00000 -0.00000 -0.00000 -0.00000 2.04860 R47 2.04722 -0.00000 -0.00000 -0.00000 -0.00000 2.04722 A1 1.55382 0.00000 0.00000 0.00000 0.00000 1.55382 A2 1.86580 -0.00000 -0.00000 -0.00000 -0.00000 1.86579 A3 1.79398 0.00000 0.00000 0.00000 0.00000 1.79398 A4 1.79334 -0.00000 -0.00000 0.00000 0.00000 1.79334 A5 1.90975 0.00000 0.00000 0.00000 0.00000 1.90975 A6 2.09552 -0.00000 -0.00000 0.00000 0.00000 2.09552 A7 2.27767 0.00000 0.00000 -0.00000 -0.00000 2.27767 A8 1.94989 -0.00000 0.00000 -0.00000 -0.00000 1.94989 A9 2.00092 -0.00000 0.00000 -0.00000 -0.00000 2.00092 A10 2.15845 0.00000 0.00000 0.00000 0.00000 2.15845 A11 2.12382 -0.00000 -0.00000 -0.00000 -0.00000 2.12382 A12 1.92676 -0.00000 -0.00000 -0.00000 -0.00000 1.92676 A13 2.21229 0.00000 -0.00000 0.00000 0.00000 2.21229 A14 2.14413 0.00000 0.00000 -0.00000 0.00000 2.14413 A15 1.92572 -0.00000 -0.00000 -0.00000 -0.00000 1.92572 A16 1.88882 0.00000 0.00000 -0.00000 -0.00000 1.88882 A17 1.90501 0.00000 0.00000 0.00000 0.00000 1.90501 A18 1.96050 0.00000 0.00000 -0.00000 -0.00000 1.96050 A19 1.87661 0.00000 -0.00000 0.00000 0.00000 1.87661 A20 1.90664 -0.00000 0.00000 -0.00000 -0.00000 1.90664 A21 1.97503 0.00000 -0.00000 0.00000 0.00000 1.97503 A22 2.00789 -0.00000 -0.00000 0.00000 -0.00000 2.00789 A23 2.00664 -0.00000 -0.00000 -0.00000 -0.00000 2.00664 A24 2.11579 0.00000 0.00000 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0.00000 -0.00000 0.00000 0.00000 -0.03446 D40 -2.58444 -0.00000 -0.00000 -0.00000 -0.00000 -2.58445 D41 2.44868 0.00000 -0.00000 0.00000 0.00000 2.44868 D42 -0.10131 0.00000 -0.00000 -0.00000 -0.00000 -0.10131 D43 0.07858 -0.00000 0.00000 -0.00000 -0.00000 0.07858 D44 2.67211 0.00000 0.00000 -0.00000 -0.00000 2.67211 D45 -2.39380 -0.00000 0.00000 -0.00000 -0.00000 -2.39380 D46 0.19973 -0.00000 0.00000 0.00000 0.00000 0.19973 D47 -2.89632 0.00000 0.00000 -0.00001 -0.00001 -2.89633 D48 0.26216 0.00000 0.00000 -0.00001 -0.00001 0.26216 D49 -0.27479 -0.00000 0.00000 -0.00000 -0.00000 -0.27479 D50 2.88370 -0.00000 0.00000 -0.00000 -0.00000 2.88369 D51 2.28132 -0.00000 0.00000 -0.00001 -0.00001 2.28131 D52 -0.84339 -0.00000 0.00000 -0.00001 -0.00001 -0.84339 D53 0.05888 0.00000 -0.00000 0.00001 0.00001 0.05889 D54 3.08811 0.00000 -0.00000 0.00001 0.00001 3.08812 D55 -2.51433 0.00000 -0.00000 0.00001 0.00001 -2.51433 D56 0.51489 -0.00000 -0.00000 0.00000 0.00000 0.51490 D57 1.21944 0.00000 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3.13425 0.00000 0.00000 0.00000 0.00000 3.13425 D94 -0.00632 -0.00000 0.00000 -0.00000 -0.00000 -0.00632 D95 -0.00689 0.00000 0.00000 0.00000 0.00000 -0.00689 D96 3.13573 -0.00000 0.00000 -0.00000 -0.00000 3.13573 D97 -0.00478 -0.00000 0.00000 -0.00000 -0.00000 -0.00478 D98 -3.14010 -0.00000 -0.00000 -0.00000 -0.00000 -3.14010 D99 3.12451 0.00000 0.00000 0.00000 0.00000 3.12451 D100 -0.01082 0.00000 0.00000 0.00000 0.00000 -0.01082 D101 -0.00135 0.00000 0.00000 0.00000 0.00000 -0.00135 D102 -3.13954 0.00000 0.00000 0.00000 0.00000 -3.13954 D103 3.13399 0.00000 0.00000 0.00000 0.00000 3.13399 D104 -0.00420 0.00000 0.00000 0.00000 0.00000 -0.00420 D105 0.00328 0.00000 -0.00000 0.00000 0.00000 0.00328 D106 -3.14003 0.00000 -0.00000 0.00000 0.00000 -3.14003 D107 3.14146 0.00000 -0.00000 0.00000 0.00000 3.14146 D108 -0.00185 0.00000 -0.00000 0.00000 0.00000 -0.00185 D109 0.00090 -0.00000 -0.00000 -0.00000 -0.00000 0.00090 D110 3.14146 -0.00000 -0.00000 -0.00000 -0.00000 3.14146 D111 -3.13897 -0.00000 -0.00000 -0.00000 -0.00000 -3.13897 D112 0.00159 0.00000 -0.00000 -0.00000 -0.00000 0.00159 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 0.000008 0.000004 NO Predicted change in Energy=-6.274686D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.698625 5.255617 7.297029 2 9 0 -1.098349 8.020856 3.889229 3 9 0 3.916386 9.708279 4.006337 4 8 0 3.114792 5.639114 4.848444 5 1 0 3.293431 5.419490 3.912401 6 7 0 5.245578 7.458531 0.932355 7 7 0 4.379173 6.034007 2.446615 8 7 0 4.970324 7.082089 3.068860 9 7 0 2.057545 7.509882 8.469822 10 7 0 -0.507686 9.397694 15.390489 11 6 0 4.568141 6.309405 1.168452 12 6 0 5.475836 7.918195 2.150800 13 6 0 4.955344 7.170368 4.518992 14 6 0 3.553388 6.928332 5.047695 15 6 0 2.441475 8.032680 4.942332 16 6 0 1.081354 7.560686 4.600094 17 6 0 0.135996 8.437673 4.212818 18 6 0 0.376366 9.857393 4.376367 19 6 0 1.664945 10.258631 4.339090 20 6 0 2.680449 9.398546 4.454179 21 6 0 3.101076 7.551030 6.299582 22 6 0 2.320459 6.882261 7.360414 23 6 0 1.044208 5.475816 8.866490 24 6 0 1.333869 6.725486 9.339874 25 6 0 0.939463 7.282819 10.648346 26 6 0 0.403367 6.470800 11.655533 27 6 0 0.027320 7.009771 12.875250 28 6 0 0.189757 8.380488 13.107044 29 6 0 0.730899 9.201242 12.111670 30 6 0 1.101403 8.651348 10.894502 31 6 0 -0.195958 8.943283 14.369974 32 1 0 4.204431 5.657425 0.387763 33 1 0 5.989664 8.831482 2.410311 34 1 0 0.851259 6.506404 4.679742 35 1 0 -0.454251 10.488447 4.687146 36 1 0 3.741211 8.326388 6.707727 37 1 0 0.481625 4.685475 9.341281 38 1 0 0.286110 5.404492 11.497213 39 1 0 -0.385559 6.374030 13.650068 40 1 0 0.857304 10.262447 12.293552 41 1 0 1.521014 9.280568 10.118849 42 1 0 5.341379 8.145054 4.803995 43 1 0 5.601838 6.391973 4.932272 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.204106 0.000000 3 F 5.964337 5.292323 0.000000 4 O 2.854499 4.933898 4.231998 0.000000 5 H 3.745125 5.104447 4.334814 0.977917 0.000000 6 N 7.612015 7.021732 4.034536 4.815213 4.104783 7 N 5.596226 6.002663 4.018356 2.742879 1.924837 8 N 5.649551 6.195408 2.981027 2.948236 2.507543 9 N 2.566316 5.585929 5.311397 4.210929 5.164033 10 N 9.355679 11.598429 12.217520 11.763673 12.728751 11 C 6.848653 6.514661 4.475570 4.012961 3.153743 12 C 6.916669 6.800925 3.013188 4.248061 3.756283 13 C 4.689347 6.145498 2.789847 2.416798 2.489073 14 C 3.361194 4.916738 2.990702 1.376282 1.906063 15 C 3.715980 3.693172 2.420554 2.488238 2.935192 16 C 3.601087 2.338417 3.605844 2.808734 3.154509 17 C 4.698898 1.342407 3.993548 4.136324 4.378250 18 C 5.608474 2.405194 3.562429 5.051307 5.330996 19 C 5.812115 3.584104 2.341495 4.868412 5.123604 20 C 5.119535 4.061591 1.350569 3.804922 4.062285 21 C 2.868918 4.864741 3.252296 2.400295 3.206103 22 C 1.742603 5.003376 4.667248 2.913138 3.869776 23 C 1.714631 5.986728 7.055795 4.523127 5.441063 24 C 2.542987 6.107635 6.634235 4.952256 5.916331 25 C 3.989637 7.098101 7.672106 6.408797 7.374694 26 C 4.706477 8.060602 9.018469 7.374279 8.331495 27 C 6.081683 9.112518 10.053079 8.708662 9.671045 28 C 6.767406 9.314326 9.923390 9.180166 10.146022 29 C 6.299620 8.505762 8.723579 8.433632 9.385959 30 C 4.982919 7.369551 7.515853 7.048554 7.999977 31 C 8.198468 10.559886 11.175937 10.608399 11.573840 32 H 7.360602 6.779790 5.439344 4.591876 3.648234 33 H 7.421579 7.285893 2.759448 4.939696 4.600830 34 H 3.022034 2.592190 4.483356 2.429863 2.781079 35 H 6.231283 2.672179 4.491618 6.023298 6.351353 36 H 3.734845 5.608798 3.039378 3.327278 4.057636 37 H 2.446450 6.583765 8.092452 5.294203 6.157740 38 H 4.433837 8.163547 9.370951 7.229289 8.159263 39 H 6.779070 9.924419 11.073640 9.500587 10.453147 40 H 7.123301 8.915266 8.851160 9.049923 9.981615 41 H 4.918785 6.874308 6.579024 6.601325 7.521262 42 H 5.275767 6.505561 2.260650 3.352522 3.523880 43 H 4.703025 6.973787 3.833535 2.599850 2.704552 6 7 8 9 10 6 N 0.000000 7 N 2.252311 0.000000 8 N 2.186807 1.354668 0.000000 9 N 8.184106 6.621721 6.151234 0.000000 10 N 15.681136 14.238668 13.681855 7.618391 0.000000 11 C 1.354677 1.321081 2.090537 7.813722 15.413238 12 C 1.322467 2.200077 1.340690 7.195934 14.604137 13 C 3.609881 2.432702 1.452894 4.911371 12.369120 14 C 4.481143 2.871822 2.438675 3.779775 11.382594 15 C 4.926718 3.738713 3.287643 3.586629 10.941883 16 C 5.550090 4.224196 4.206877 3.991281 11.060392 17 C 6.150445 5.186679 5.149463 4.761851 11.237273 18 C 6.428451 5.862140 5.524159 5.009346 11.059103 19 C 5.680435 5.366185 4.757040 4.977218 11.295794 20 C 4.769359 4.270375 3.539577 4.481121 11.391535 21 C 5.780533 4.333618 3.761856 2.408442 9.953790 22 C 7.085785 5.394744 5.047688 1.301468 8.877382 23 C 9.194192 7.255920 7.183802 2.306864 7.768660 24 C 9.301892 7.567632 7.257864 1.376944 6.866001 25 C 10.628921 8.981065 8.587010 2.459193 5.390257 26 C 11.807166 10.040020 9.744831 3.736944 4.831835 27 C 13.040871 11.342273 10.981976 4.876445 3.509251 28 C 13.214930 11.691961 11.193963 5.074487 2.595237 29 C 12.181807 10.805303 10.209600 4.228917 3.510462 30 C 10.855476 9.431917 8.869712 2.845387 4.833229 31 C 14.573414 13.098176 12.564620 6.476473 1.159791 32 H 2.150476 2.100290 3.131220 8.565068 16.164018 33 H 2.150119 3.228136 2.129111 7.343423 14.526568 34 H 5.853161 4.201928 4.460162 4.102048 11.177048 35 H 7.467723 6.944351 6.606673 5.430434 10.758911 36 H 6.030855 4.880480 4.037369 2.570290 9.725800 37 H 10.054607 8.034043 8.076846 3.349663 7.731537 38 H 11.850385 9.953029 9.787406 4.090934 5.633239 39 H 13.950845 12.179313 11.880606 5.838996 3.490920 40 H 12.497828 11.280313 10.588983 4.861904 3.493138 41 H 10.078882 8.807520 8.150668 2.478404 5.649737 42 H 3.933203 3.307506 2.068397 4.962388 12.159545 43 H 4.154973 2.793123 2.085035 5.130886 12.479381 11 12 13 14 15 11 C 0.000000 12 C 2.092158 0.000000 13 C 3.480992 2.537418 0.000000 14 C 4.057256 3.614918 1.517758 0.000000 15 C 4.662033 4.124694 2.691159 1.570680 0.000000 16 C 5.049709 5.043641 3.894448 2.590592 1.479808 17 C 5.782871 5.747665 4.992587 3.828014 2.451824 18 C 6.360025 5.892217 5.311072 4.373047 2.813284 19 C 5.837626 4.978869 4.516244 3.893485 2.433465 20 C 4.888986 3.912950 3.184985 2.686306 1.470031 21 C 5.479271 4.794443 2.598791 1.469544 1.584042 22 C 6.612158 6.178158 3.885783 2.621241 2.680529 23 C 8.507219 8.408628 6.088451 4.794683 4.887630 24 C 8.798056 8.382197 6.045983 4.836343 4.719526 25 C 10.197217 9.653531 7.328637 6.190763 5.947851 26 C 11.284958 10.870365 8.493534 7.334541 7.187519 27 C 12.576116 12.063390 9.702487 8.585476 8.354979 28 C 12.883696 12.173563 9.895951 8.853015 8.476659 29 C 11.951617 11.107635 8.922955 7.939288 7.462641 30 C 10.587683 9.804361 7.595610 6.570096 6.132444 31 C 14.279851 13.510302 11.257041 10.248048 9.831871 32 H 1.080203 3.136216 4.463174 4.873811 5.430833 33 H 3.150208 1.079563 2.876743 4.063645 4.431575 34 H 5.116950 5.456685 4.160553 2.759513 2.219742 35 H 7.420918 6.942994 6.348358 5.372670 3.805409 36 H 5.952781 4.892967 2.757002 2.178426 2.211831 37 H 9.280728 9.332504 7.031595 5.735941 5.864772 38 H 11.217752 10.982139 8.579955 7.388739 7.383728 39 H 13.428852 12.998983 10.608296 9.477519 9.304188 40 H 12.375973 11.388669 9.316581 8.419479 7.843590 41 H 9.910722 8.999249 6.899708 5.948122 5.403777 42 H 4.145440 2.666268 1.086398 2.176399 2.905376 43 H 3.904060 3.175187 1.093001 2.120648 3.560887 16 17 18 19 20 16 C 0.000000 17 C 1.346399 0.000000 18 C 2.412866 1.449183 0.000000 19 C 2.772653 2.381075 1.350117 0.000000 20 C 2.440517 2.730526 2.350616 1.335754 0.000000 21 C 2.639626 3.732615 4.054886 3.638282 2.644948 22 C 3.100807 4.135038 4.640630 4.577987 3.861021 23 C 4.748705 5.590537 6.309155 6.614981 6.126466 24 C 4.819423 5.536532 5.946600 6.131930 5.729620 25 C 6.056293 6.587508 6.803177 7.013450 6.773111 26 C 7.171244 7.702862 8.028450 8.334841 8.100389 27 C 8.360185 8.780002 8.970049 9.279166 9.146571 28 C 8.592742 8.894572 8.856681 9.087388 9.061571 29 C 7.696623 7.957939 7.771173 7.899588 7.904228 30 C 6.388232 6.754448 6.668306 6.773061 6.673039 31 C 9.949555 10.175149 10.051633 10.286483 10.334600 32 H 5.578508 6.238027 6.942822 6.575186 5.731863 33 H 5.522823 6.137552 6.035477 4.945719 3.930631 34 H 1.082034 2.111733 3.398041 3.854521 3.429475 35 H 3.307181 2.186105 1.088457 2.159849 3.326936 36 H 3.478972 4.385718 4.370514 3.695251 2.711681 37 H 5.577219 6.363928 7.170090 7.581703 7.136640 38 H 7.269926 7.892093 8.398983 8.758000 8.443320 39 H 9.244567 9.674313 9.935586 10.295096 10.154431 40 H 8.157145 8.315549 7.942115 7.995359 8.094810 41 H 5.797236 6.124537 5.883795 5.863696 5.783312 42 H 4.304750 5.247011 5.269376 4.266089 2.962121 43 H 4.680919 5.880299 6.294737 5.549957 4.219308 21 22 23 24 25 21 C 0.000000 22 C 1.477153 0.000000 23 C 3.889246 2.423874 0.000000 24 C 3.612191 2.217251 1.367359 0.000000 25 C 4.863769 3.588606 2.539929 1.475897 0.000000 26 C 6.093501 4.721503 3.029758 2.508580 1.400429 27 C 7.278760 5.973956 4.411035 3.779784 2.421913 28 C 7.450190 6.309385 5.210519 4.270784 2.795020 29 C 6.490092 5.520761 4.950571 3.765075 2.421810 30 C 5.130564 4.135885 3.768303 2.485931 1.399889 31 C 8.828365 7.727489 6.621909 5.706215 4.230466 32 H 6.304977 7.325806 9.050348 9.461563 10.889512 33 H 5.010980 6.462666 8.797743 8.609907 9.786118 34 H 2.962566 3.079905 4.316040 4.690175 6.019537 35 H 4.885562 5.277306 6.696176 6.245409 6.910456 36 H 1.085143 2.128390 4.478822 3.909781 4.946444 37 H 4.932024 3.482960 1.080076 2.210874 2.943506 38 H 6.288643 4.841020 2.738705 2.738053 2.162304 39 H 8.220195 6.865900 5.072834 4.653786 3.404691 40 H 6.950826 6.156487 5.889952 4.632648 3.404650 41 H 4.480480 3.741651 4.033843 2.677736 2.146991 42 H 2.758370 4.154021 6.488018 6.216874 7.367276 43 H 3.076810 4.111412 6.090107 6.144408 7.429996 26 27 28 29 30 26 C 0.000000 27 C 1.385499 0.000000 28 C 2.408199 1.399635 0.000000 29 C 2.787589 2.425000 1.399015 0.000000 30 C 2.412719 2.787793 2.408279 1.386057 0.000000 31 C 3.720289 2.454083 1.435446 2.454699 3.721193 32 H 11.919409 13.236858 13.612964 12.730831 11.357109 33 H 11.056838 12.181261 12.176306 11.041181 9.793316 34 H 6.990246 8.252187 8.658475 7.906338 6.579255 35 H 8.089216 8.909441 8.703616 7.627911 6.657797 36 H 6.250216 7.318798 7.318949 6.247395 4.960169 37 H 2.923914 4.254136 5.283870 5.303710 4.304041 38 H 1.084356 2.131403 3.384877 3.871783 3.401476 39 H 2.147077 1.083965 2.156788 3.406799 3.871741 40 H 3.871655 3.406926 2.156191 1.084074 2.147689 41 H 3.391951 3.871096 3.392890 2.145205 1.083341 42 H 8.609917 9.730018 9.774215 8.704836 7.438280 43 H 8.498974 9.723570 10.003585 9.119308 7.804286 31 32 33 34 35 31 C 0.000000 32 H 15.022067 0.000000 33 H 13.465064 4.165620 0.000000 34 H 10.046673 5.512315 6.079433 0.000000 35 H 9.808741 7.970369 7.032322 4.190594 0.000000 36 H 8.636659 6.876037 4.876315 3.972012 5.134116 37 H 6.623881 9.745228 9.775797 5.018203 7.497421 38 H 4.583469 11.782916 11.262618 6.929034 8.530636 39 H 2.674934 14.052412 13.153505 9.056158 9.862410 40 H 2.676020 13.196867 11.227967 8.489876 7.721960 41 H 4.597153 10.724828 8.921439 6.142348 5.904578 42 H 11.081842 5.194617 2.573165 4.781400 6.252557 43 H 11.366347 4.810911 3.530141 4.758662 7.315558 36 37 38 39 40 36 H 0.000000 37 H 5.551284 0.000000 38 H 6.588959 2.281064 0.000000 39 H 8.308913 4.708383 2.454777 0.000000 40 H 6.577742 6.321365 4.955820 4.301701 0.000000 41 H 4.180370 4.774916 4.295211 4.955047 2.476677 42 H 2.493515 7.494856 8.824148 10.685849 8.982414 43 H 3.218095 6.969080 8.504736 10.575879 9.574948 41 42 43 41 H 0.000000 42 H 6.643212 0.000000 43 H 7.204005 1.776959 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3249912 0.0642611 0.0618947 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.0081274601 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2862.9740063950 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ 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-94797.chk" B after Tr= 0.000004 -0.000006 0.000004 Rot= 1.000000 0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36561243. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2531. Iteration 1 A*A^-1 deviation from orthogonality is 2.15D-15 for 1335 245. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2531. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2781 1253. Error on total polarization charges = 0.00838 SCF Done: E(RwB97XD) = -1754.31092692 A.U. after 3 cycles NFock= 3 Conv=0.40D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001653 -0.000000199 0.000000093 2 9 -0.000000221 -0.000002444 -0.000000173 3 9 -0.000001385 0.000001095 0.000000038 4 8 0.000001398 0.000000585 0.000000221 5 1 0.000001652 0.000000607 0.000000120 6 7 0.000000219 0.000001860 0.000000193 7 7 0.000001391 0.000001217 0.000000166 8 7 0.000000505 0.000001787 0.000000155 9 7 -0.000000002 -0.000000004 -0.000000133 10 7 -0.000001674 -0.000001386 -0.000000200 11 6 0.000001155 0.000001416 0.000000140 12 6 0.000000053 0.000002005 0.000000077 13 6 0.000000315 0.000001822 0.000000140 14 6 0.000000638 0.000000902 0.000000190 15 6 -0.000000364 0.000000145 -0.000000025 16 6 0.000000201 -0.000000887 -0.000000013 17 6 -0.000000393 -0.000001542 -0.000000121 18 6 -0.000001513 -0.000001471 -0.000000206 19 6 -0.000001620 -0.000000451 -0.000000179 20 6 -0.000001201 0.000000138 -0.000000137 21 6 0.000000020 0.000000604 0.000000020 22 6 0.000000500 0.000000122 0.000000020 23 6 0.000001397 -0.000000728 0.000000085 24 6 0.000000478 -0.000000460 0.000000053 25 6 0.000000074 -0.000000651 -0.000000022 26 6 0.000000531 -0.000000961 0.000000034 27 6 0.000000209 -0.000001093 -0.000000047 28 6 -0.000000847 -0.000001010 -0.000000058 29 6 -0.000001429 -0.000000791 -0.000000115 30 6 -0.000000879 -0.000000474 -0.000000061 31 6 -0.000001160 -0.000001322 -0.000000315 32 1 0.000001606 0.000001079 0.000000193 33 1 -0.000000665 0.000002422 0.000000091 34 1 0.000000836 -0.000001006 0.000000028 35 1 -0.000001946 -0.000001909 -0.000000283 36 1 -0.000000565 0.000001110 -0.000000008 37 1 0.000001926 -0.000001067 0.000000107 38 1 0.000001360 -0.000001088 0.000000045 39 1 0.000000598 -0.000001420 -0.000000044 40 1 -0.000002131 -0.000000618 -0.000000227 41 1 -0.000001350 -0.000000269 -0.000000145 42 1 -0.000000278 0.000002073 0.000000110 43 1 0.000000907 0.000002259 0.000000194 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002444 RMS 0.000000967 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 0.000000056 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= 2.32D-11 DEPred=-6.27D-12 R=-3.70D+00 Trust test=-3.70D+00 RLast= 3.65D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 ITU= -1 -1 0 -1 -1 0 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 0 0 ITU= 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 -1 -1 0 0 0 -1 -1 0 -1 ITU= -1 0 0 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 -1 0 0 0 -1 0 ITU= -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 Eigenvalues --- 0.00221 0.00268 0.00364 0.00982 0.01164 Eigenvalues --- 0.01276 0.01558 0.01590 0.01688 0.01818 Eigenvalues --- 0.01867 0.01975 0.01990 0.02057 0.02102 Eigenvalues --- 0.02117 0.02144 0.02158 0.02165 0.02198 Eigenvalues --- 0.02212 0.02226 0.02257 0.02274 0.02391 Eigenvalues --- 0.02466 0.02530 0.02553 0.02601 0.02808 Eigenvalues --- 0.03241 0.03550 0.05079 0.05411 0.05500 Eigenvalues --- 0.05827 0.06322 0.06630 0.07126 0.07309 Eigenvalues --- 0.07927 0.08263 0.09242 0.10426 0.12347 Eigenvalues --- 0.13162 0.15153 0.15855 0.15914 0.15969 Eigenvalues --- 0.15994 0.16002 0.16010 0.16038 0.16131 Eigenvalues --- 0.16734 0.17801 0.19288 0.20636 0.20838 Eigenvalues --- 0.22017 0.22683 0.22863 0.22987 0.23846 Eigenvalues --- 0.24036 0.24290 0.24661 0.24779 0.25018 Eigenvalues --- 0.25125 0.25535 0.25858 0.26033 0.28261 Eigenvalues --- 0.29539 0.30095 0.30459 0.30981 0.32474 Eigenvalues --- 0.33237 0.34041 0.34414 0.34843 0.35014 Eigenvalues --- 0.35158 0.35204 0.35291 0.35391 0.35418 Eigenvalues --- 0.35447 0.35474 0.35625 0.35705 0.35792 Eigenvalues --- 0.36005 0.36223 0.36906 0.40672 0.42211 Eigenvalues --- 0.42425 0.42616 0.44231 0.45842 0.46643 Eigenvalues --- 0.46832 0.47933 0.48364 0.49100 0.50498 Eigenvalues --- 0.51287 0.51421 0.52036 0.52742 0.53523 Eigenvalues --- 0.55032 0.56215 0.56862 0.58200 0.61259 Eigenvalues --- 0.64732 0.68179 1.28582 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 142 141 140 139 138 137 136 135 134 133 RFO step: Lambda=-6.38366175D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.21486844D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003091 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29304 -0.00000 0.00000 -0.00000 -0.00000 3.29304 R2 3.24018 -0.00000 0.00000 0.00000 0.00000 3.24018 R3 2.53678 0.00000 0.00000 0.00000 0.00000 2.53678 R4 2.55221 -0.00000 0.00000 0.00000 0.00000 2.55221 R5 1.84800 0.00000 0.00000 0.00000 0.00000 1.84800 R6 2.60080 -0.00000 0.00000 -0.00000 -0.00000 2.60079 R7 2.55997 -0.00000 0.00000 -0.00000 -0.00000 2.55997 R8 2.49910 -0.00000 0.00000 -0.00000 -0.00000 2.49910 R9 2.55995 0.00000 0.00000 0.00000 0.00000 2.55995 R10 2.49648 0.00000 0.00000 0.00000 0.00000 2.49648 R11 2.53354 0.00000 0.00000 0.00000 0.00000 2.53354 R12 2.74557 0.00000 0.00000 -0.00000 -0.00000 2.74557 R13 2.45942 -0.00000 0.00000 -0.00000 -0.00000 2.45942 R14 2.60205 0.00000 0.00000 0.00000 0.00000 2.60205 R15 2.19169 0.00000 0.00000 -0.00000 -0.00000 2.19169 R16 2.04129 0.00000 0.00000 0.00000 0.00000 2.04129 R17 2.04008 -0.00000 0.00000 0.00000 0.00000 2.04008 R18 2.86815 -0.00000 0.00000 0.00000 0.00000 2.86815 R19 2.05300 -0.00000 0.00000 -0.00000 -0.00000 2.05299 R20 2.06547 0.00000 0.00000 0.00000 0.00000 2.06547 R21 2.96816 0.00000 0.00000 0.00001 0.00001 2.96816 R22 2.77704 -0.00000 0.00000 -0.00000 -0.00000 2.77703 R23 2.79643 -0.00000 0.00000 -0.00000 -0.00000 2.79643 R24 2.77796 -0.00000 0.00000 -0.00000 -0.00000 2.77796 R25 2.99340 -0.00000 0.00000 -0.00000 -0.00000 2.99340 R26 2.54433 0.00000 0.00000 0.00000 0.00000 2.54433 R27 2.04475 -0.00000 0.00000 0.00000 0.00000 2.04475 R28 2.73856 -0.00000 0.00000 -0.00000 -0.00000 2.73856 R29 2.55135 0.00000 0.00000 0.00000 0.00000 2.55135 R30 2.05689 0.00000 0.00000 0.00000 0.00000 2.05689 R31 2.52421 -0.00000 0.00000 0.00000 0.00000 2.52421 R32 2.79141 -0.00000 0.00000 0.00000 0.00000 2.79142 R33 2.05062 -0.00000 0.00000 0.00000 0.00000 2.05062 R34 2.58393 0.00000 0.00000 -0.00000 -0.00000 2.58393 R35 2.04105 0.00000 0.00000 0.00000 0.00000 2.04105 R36 2.78904 0.00000 0.00000 -0.00000 -0.00000 2.78904 R37 2.64643 0.00000 0.00000 -0.00000 -0.00000 2.64643 R38 2.64541 0.00000 0.00000 -0.00000 -0.00000 2.64541 R39 2.61821 -0.00000 0.00000 -0.00000 -0.00000 2.61821 R40 2.04914 0.00000 0.00000 0.00000 0.00000 2.04914 R41 2.64493 -0.00000 0.00000 -0.00000 -0.00000 2.64493 R42 2.04840 -0.00000 0.00000 0.00000 0.00000 2.04840 R43 2.64376 -0.00000 0.00000 -0.00000 -0.00000 2.64376 R44 2.71260 -0.00000 0.00000 -0.00000 -0.00000 2.71260 R45 2.61927 -0.00000 0.00000 -0.00000 -0.00000 2.61927 R46 2.04860 -0.00000 0.00000 0.00000 0.00000 2.04860 R47 2.04722 0.00000 0.00000 0.00000 0.00000 2.04722 A1 1.55382 0.00000 0.00000 -0.00000 -0.00000 1.55382 A2 1.86579 0.00000 0.00000 0.00000 0.00000 1.86580 A3 1.79398 0.00000 0.00000 0.00000 0.00000 1.79398 A4 1.79334 -0.00000 0.00000 -0.00000 -0.00000 1.79334 A5 1.90975 -0.00000 0.00000 -0.00000 -0.00000 1.90975 A6 2.09552 0.00000 0.00000 -0.00000 -0.00000 2.09552 A7 2.27767 -0.00000 0.00000 0.00000 0.00000 2.27767 A8 1.94989 0.00000 0.00000 -0.00000 -0.00000 1.94989 A9 2.00092 -0.00000 0.00000 -0.00000 -0.00000 2.00092 A10 2.15845 0.00000 0.00000 -0.00000 -0.00000 2.15845 A11 2.12382 -0.00000 0.00000 0.00000 0.00000 2.12382 A12 1.92676 0.00000 0.00000 -0.00000 -0.00000 1.92676 A13 2.21229 -0.00000 0.00000 -0.00000 -0.00000 2.21229 A14 2.14413 0.00000 0.00000 0.00000 0.00000 2.14413 A15 1.92572 -0.00000 0.00000 0.00000 0.00000 1.92572 A16 1.88882 -0.00000 0.00000 0.00000 0.00000 1.88882 A17 1.90501 0.00000 0.00000 -0.00000 -0.00000 1.90501 A18 1.96050 0.00000 0.00000 0.00000 0.00000 1.96050 A19 1.87661 0.00000 0.00000 -0.00000 -0.00000 1.87661 A20 1.90664 -0.00000 0.00000 0.00000 0.00000 1.90664 A21 1.97503 -0.00000 0.00000 -0.00000 -0.00000 1.97503 A22 2.00789 0.00000 0.00000 0.00000 0.00000 2.00789 A23 2.00664 -0.00000 0.00000 0.00000 0.00000 2.00664 A24 2.11579 -0.00000 0.00000 -0.00000 -0.00000 2.11579 A25 2.11004 0.00000 0.00000 0.00000 0.00000 2.11004 A26 2.02853 -0.00000 0.00000 -0.00000 -0.00000 2.02853 A27 2.16575 0.00000 0.00000 -0.00000 -0.00000 2.16575 A28 1.94870 0.00000 0.00000 0.00000 0.00000 1.94870 A29 2.07590 0.00000 0.00000 -0.00000 -0.00000 2.07590 A30 2.09365 -0.00000 0.00000 0.00000 0.00000 2.09365 A31 2.09916 -0.00000 0.00000 0.00000 0.00000 2.09916 A32 2.08197 0.00000 0.00000 0.00000 0.00000 2.08197 A33 2.10193 0.00000 0.00000 -0.00000 -0.00000 2.10193 A34 2.10913 0.00000 0.00000 -0.00000 -0.00000 2.10913 A35 2.07591 -0.00000 0.00000 0.00000 0.00000 2.07591 A36 2.08196 0.00000 0.00000 0.00000 0.00000 2.08196 A37 2.03346 -0.00000 0.00000 0.00000 0.00000 2.03346 A38 2.06421 0.00000 0.00000 -0.00000 -0.00000 2.06420 A39 2.16991 -0.00000 0.00000 -0.00000 -0.00000 2.16991 A40 2.13159 -0.00000 0.00000 -0.00000 -0.00000 2.13159 A41 2.06231 -0.00000 0.00000 -0.00000 -0.00000 2.06231 A42 2.11704 -0.00000 0.00000 -0.00000 -0.00000 2.11704 A43 2.09820 0.00000 0.00000 0.00000 0.00000 2.09820 A44 2.19273 -0.00000 0.00000 -0.00000 -0.00000 2.19272 A45 2.02819 0.00000 0.00000 -0.00000 -0.00000 2.02819 A46 2.13288 0.00000 0.00000 -0.00000 -0.00000 2.13288 A47 1.92906 -0.00000 0.00000 -0.00000 -0.00000 1.92906 A48 1.94456 0.00000 0.00000 0.00000 0.00000 1.94456 A49 1.99223 -0.00000 0.00000 0.00000 0.00000 1.99223 A50 2.19576 -0.00000 0.00000 -0.00000 -0.00000 2.19576 A51 2.09509 0.00000 0.00000 0.00000 0.00000 2.09509 A52 1.93201 -0.00000 0.00000 -0.00000 -0.00000 1.93201 A53 2.10273 0.00000 0.00000 0.00000 0.00000 2.10273 A54 2.24839 0.00000 0.00000 -0.00000 -0.00000 2.24839 A55 1.99678 -0.00000 0.00000 0.00000 0.00000 1.99678 A56 2.07776 0.00000 0.00000 0.00000 0.00000 2.07776 A57 2.20861 -0.00000 0.00000 -0.00000 -0.00000 2.20861 A58 2.11876 -0.00000 0.00000 -0.00000 -0.00000 2.11876 A59 2.08764 0.00000 0.00000 0.00000 0.00000 2.08765 A60 2.07678 -0.00000 0.00000 0.00000 0.00000 2.07678 A61 2.10771 -0.00000 0.00000 -0.00000 -0.00000 2.10771 A62 2.10200 -0.00000 0.00000 -0.00000 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1.21664 D23 2.27308 -0.00000 0.00000 -0.00001 -0.00001 2.27307 D24 0.12165 -0.00000 0.00000 -0.00001 -0.00001 0.12163 D25 -1.95162 -0.00000 0.00000 -0.00001 -0.00001 -1.95164 D26 -0.00427 0.00000 0.00000 0.00000 0.00000 -0.00427 D27 -3.13171 0.00000 0.00000 0.00001 0.00001 -3.13171 D28 -0.00262 -0.00000 0.00000 -0.00000 -0.00000 -0.00262 D29 -3.13488 -0.00000 0.00000 -0.00000 -0.00000 -3.13488 D30 1.17193 0.00000 0.00000 -0.00000 -0.00000 1.17193 D31 -1.32245 0.00000 0.00000 -0.00000 -0.00000 -1.32245 D32 -2.62783 0.00000 0.00000 0.00000 0.00000 -2.62783 D33 -3.00211 0.00000 0.00000 0.00000 0.00000 -3.00211 D34 0.78669 0.00000 0.00000 0.00000 0.00000 0.78669 D35 -0.51870 0.00000 0.00000 0.00000 0.00000 -0.51869 D36 -0.90393 0.00000 0.00000 0.00000 0.00000 -0.90393 D37 2.88488 0.00000 0.00000 0.00000 0.00000 2.88488 D38 1.57949 0.00000 0.00000 0.00000 0.00000 1.57949 D39 -0.03446 -0.00000 0.00000 0.00000 0.00000 -0.03446 D40 -2.58445 -0.00000 0.00000 0.00001 0.00001 -2.58444 D41 2.44868 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-0.00001 -0.00001 -0.22434 D60 -2.56578 0.00000 0.00000 -0.00000 -0.00000 -2.56578 D61 2.28270 0.00000 0.00000 0.00000 0.00000 2.28271 D62 -0.05874 0.00000 0.00000 0.00001 0.00001 -0.05873 D63 3.13203 -0.00000 0.00000 -0.00000 -0.00000 3.13203 D64 -0.20394 0.00000 0.00000 -0.00000 -0.00000 -0.20394 D65 -0.02665 0.00000 0.00000 -0.00000 -0.00000 -0.02665 D66 2.92057 0.00000 0.00000 -0.00000 -0.00000 2.92057 D67 -2.83768 -0.00000 0.00000 -0.00000 -0.00000 -2.83769 D68 0.48450 -0.00000 0.00000 -0.00001 -0.00001 0.48449 D69 0.49456 -0.00000 0.00000 -0.00000 -0.00000 0.49456 D70 -2.46644 -0.00000 0.00000 -0.00000 -0.00000 -2.46645 D71 -0.25981 0.00000 0.00000 0.00000 0.00000 -0.25981 D72 2.68904 0.00000 0.00000 0.00000 0.00000 2.68904 D73 2.77082 0.00000 0.00000 0.00001 0.00001 2.77083 D74 -0.25483 0.00000 0.00000 0.00001 0.00001 -0.25482 D75 -0.06914 0.00000 0.00000 0.00003 0.00003 -0.06911 D76 3.05653 -0.00000 0.00000 0.00003 0.00003 3.05656 D77 1.26324 0.00000 0.00000 0.00003 0.00003 1.26327 D78 -1.89428 0.00000 0.00000 0.00003 0.00003 -1.89425 D79 -2.68466 0.00000 0.00000 0.00003 0.00003 -2.68463 D80 0.44101 0.00000 0.00000 0.00003 0.00003 0.44103 D81 0.00826 -0.00000 0.00000 -0.00000 -0.00000 0.00826 D82 3.13970 -0.00000 0.00000 -0.00000 -0.00000 3.13970 D83 -3.12139 -0.00000 0.00000 0.00000 0.00000 -3.12139 D84 0.01005 0.00000 0.00000 0.00000 0.00000 0.01005 D85 -2.95312 0.00000 0.00000 0.00002 0.00002 -2.95310 D86 0.18893 0.00000 0.00000 0.00002 0.00002 0.18895 D87 0.19904 0.00000 0.00000 0.00002 0.00002 0.19906 D88 -2.94208 0.00000 0.00000 0.00002 0.00002 -2.94206 D89 -3.13229 -0.00000 0.00000 0.00000 0.00000 -3.13229 D90 0.02182 0.00000 0.00000 0.00000 0.00000 0.02182 D91 0.00884 -0.00000 0.00000 0.00000 0.00000 0.00884 D92 -3.12024 0.00000 0.00000 0.00000 0.00000 -3.12023 D93 3.13425 -0.00000 0.00000 -0.00000 -0.00000 3.13425 D94 -0.00632 0.00000 0.00000 -0.00000 -0.00000 -0.00632 D95 -0.00689 -0.00000 0.00000 -0.00000 -0.00000 -0.00689 D96 3.13573 0.00000 0.00000 -0.00000 -0.00000 3.13573 D97 -0.00478 0.00000 0.00000 0.00000 0.00000 -0.00478 D98 -3.14010 0.00000 0.00000 0.00000 0.00000 -3.14010 D99 3.12451 0.00000 0.00000 -0.00000 -0.00000 3.12451 D100 -0.01082 -0.00000 0.00000 -0.00000 -0.00000 -0.01082 D101 -0.00135 -0.00000 0.00000 -0.00000 -0.00000 -0.00135 D102 -3.13954 -0.00000 0.00000 -0.00000 -0.00000 -3.13954 D103 3.13399 -0.00000 0.00000 -0.00000 -0.00000 3.13399 D104 -0.00420 -0.00000 0.00000 -0.00000 -0.00000 -0.00420 D105 0.00328 -0.00000 0.00000 -0.00000 -0.00000 0.00328 D106 -3.14003 -0.00000 0.00000 -0.00000 -0.00000 -3.14003 D107 3.14146 -0.00000 0.00000 0.00000 0.00000 3.14146 D108 -0.00185 -0.00000 0.00000 0.00000 0.00000 -0.00185 D109 0.00090 0.00000 0.00000 0.00000 0.00000 0.00090 D110 3.14146 -0.00000 0.00000 0.00000 0.00000 3.14146 D111 -3.13897 0.00000 0.00000 0.00000 0.00000 -3.13897 D112 0.00159 -0.00000 0.00000 0.00000 0.00000 0.00159 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 0.000031 0.000004 NO Predicted change in Energy=-2.001540D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.698663 5.255600 7.297044 2 9 0 -1.098339 8.020889 3.889247 3 9 0 3.916416 9.708276 4.006366 4 8 0 3.114779 5.639113 4.848438 5 1 0 3.293415 5.419489 3.912395 6 7 0 5.245544 7.458536 0.932345 7 7 0 4.379158 6.034000 2.446604 8 7 0 4.970313 7.082080 3.068850 9 7 0 2.057550 7.509878 8.469823 10 7 0 -0.507735 9.397702 15.390468 11 6 0 4.568111 6.309409 1.168441 12 6 0 5.475816 7.918192 2.150791 13 6 0 4.955345 7.170349 4.518983 14 6 0 3.553390 6.928325 5.047695 15 6 0 2.441485 8.032687 4.942347 16 6 0 1.081361 7.560705 4.600116 17 6 0 0.136011 8.437697 4.212832 18 6 0 0.376394 9.857415 4.376370 19 6 0 1.664976 10.258644 4.339095 20 6 0 2.680472 9.398551 4.454194 21 6 0 3.101093 7.551021 6.299587 22 6 0 2.320475 6.882253 7.360420 23 6 0 1.044239 5.475801 8.866502 24 6 0 1.333881 6.725479 9.339878 25 6 0 0.939465 7.282815 10.648345 26 6 0 0.403399 6.470791 11.655545 27 6 0 0.027341 7.009765 12.875256 28 6 0 0.189734 8.380490 13.107034 29 6 0 0.730846 9.201249 12.111646 30 6 0 1.101362 8.651353 10.894484 31 6 0 -0.195993 8.943288 14.369958 32 1 0 4.204392 5.657435 0.387751 33 1 0 5.989646 8.831477 2.410302 34 1 0 0.851254 6.506426 4.679774 35 1 0 -0.454219 10.488480 4.687140 36 1 0 3.741239 8.326370 6.707732 37 1 0 0.481664 4.685457 9.341298 38 1 0 0.286177 5.404477 11.497238 39 1 0 -0.385513 6.374021 13.650085 40 1 0 0.857216 10.262461 12.293515 41 1 0 1.520950 9.280576 10.118822 42 1 0 5.341393 8.145028 4.803989 43 1 0 5.601833 6.391944 4.932252 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.204145 0.000000 3 F 5.964337 5.292330 0.000000 4 O 2.854494 4.933890 4.231997 0.000000 5 H 3.745123 5.104441 4.334819 0.977917 0.000000 6 N 7.612009 7.021705 4.034540 4.815209 4.104779 7 N 5.596225 6.002659 4.018369 2.742881 1.924839 8 N 5.649543 6.195397 2.981030 2.948235 2.507541 9 N 2.566316 5.585914 5.311382 4.210929 5.164033 10 N 9.355678 11.598384 12.217501 11.763672 12.728750 11 C 6.848651 6.514645 4.475581 4.012960 3.153742 12 C 6.916661 6.800903 3.013186 4.248058 3.756279 13 C 4.689335 6.145492 2.789843 2.416797 2.489070 14 C 3.361188 4.916734 2.990700 1.376281 1.906064 15 C 3.715992 3.693171 2.420553 2.488241 2.935198 16 C 3.601110 2.338417 3.605848 2.808731 3.154512 17 C 4.698935 1.342407 3.993553 4.136318 4.378246 18 C 5.608514 2.405193 3.562430 5.051305 5.330992 19 C 5.812147 3.584106 2.341495 4.868412 5.123603 20 C 5.119549 4.061591 1.350570 3.804921 4.062287 21 C 2.868917 4.864745 3.252286 2.400295 3.206104 22 C 1.742603 5.003381 4.667238 2.913137 3.869776 23 C 1.714631 5.986751 7.055790 4.523124 5.441061 24 C 2.542986 6.107632 6.634223 4.952254 5.916330 25 C 3.989636 7.098085 7.672091 6.408796 7.374693 26 C 4.706477 8.060608 9.018455 7.374278 8.331495 27 C 6.081682 9.112513 10.053063 8.708661 9.671045 28 C 6.767405 9.314292 9.923372 9.180165 10.146021 29 C 6.299620 8.505705 8.723560 8.433632 9.385957 30 C 4.982918 7.369499 7.515835 7.048553 7.999975 31 C 8.198467 10.559846 11.175918 10.608399 11.573839 32 H 7.360603 6.779774 5.439359 4.591876 3.648234 33 H 7.421568 7.285867 2.759434 4.939691 4.600826 34 H 3.022047 2.592189 4.483363 2.429861 2.781088 35 H 6.231335 2.672176 4.491617 6.023299 6.351351 36 H 3.734840 5.608804 3.039363 3.327278 4.057636 37 H 2.446451 6.583796 8.092449 5.294199 6.157738 38 H 4.433837 8.163579 9.370938 7.229286 8.159262 39 H 6.779070 9.924427 11.073625 9.500586 10.453146 40 H 7.123301 8.915188 8.851139 9.049923 9.981614 41 H 4.918785 6.874233 6.579004 6.601325 7.521260 42 H 5.275755 6.505559 2.260642 3.352521 3.523878 43 H 4.703004 6.973780 3.833530 2.599849 2.704546 6 7 8 9 10 6 N 0.000000 7 N 2.252311 0.000000 8 N 2.186807 1.354668 0.000000 9 N 8.184100 6.621725 6.151236 0.000000 10 N 15.681131 14.238674 13.681863 7.618392 0.000000 11 C 1.354677 1.321081 2.090537 7.813720 15.413235 12 C 1.322467 2.200077 1.340690 7.195931 14.604139 13 C 3.609881 2.432701 1.452894 4.911377 12.369136 14 C 4.481140 2.871826 2.438676 3.779775 11.382596 15 C 4.926713 3.738724 3.287645 3.586617 10.941865 16 C 5.550081 4.224205 4.206876 3.991260 11.060356 17 C 6.150420 5.186677 5.149453 4.761841 11.237240 18 C 6.428417 5.862134 5.524146 5.009348 11.059085 19 C 5.680406 5.366183 4.757031 4.977222 11.295784 20 C 4.769347 4.270381 3.539575 4.481114 11.391521 21 C 5.780528 4.333622 3.761855 2.408443 9.953792 22 C 7.085780 5.394747 5.047687 1.301467 8.877383 23 C 9.194185 7.255919 7.183798 2.306864 7.768658 24 C 9.301886 7.567634 7.257864 1.376944 6.866000 25 C 10.628915 8.981068 8.587012 2.459193 5.390256 26 C 11.807159 10.040022 9.744829 3.736943 4.831834 27 C 13.040865 11.342276 10.981976 4.876444 3.509250 28 C 13.214925 11.691965 11.193968 5.074488 2.595237 29 C 12.181802 10.805308 10.209609 4.228919 3.510463 30 C 10.855471 9.431922 8.869720 2.845389 4.833229 31 C 14.573408 13.098180 12.564627 6.476474 1.159791 32 H 2.150476 2.100291 3.131221 8.565066 16.164011 33 H 2.150119 3.228136 2.129111 7.343418 14.526571 34 H 5.853163 4.201945 4.460168 4.102015 11.176998 35 H 7.467686 6.944345 6.606661 5.430446 10.758898 36 H 6.030850 4.880482 4.037368 2.570298 9.725813 37 H 10.054601 8.034042 8.076841 3.349663 7.731534 38 H 11.850377 9.953028 9.787400 4.090931 5.633239 39 H 13.950838 12.179314 11.880604 5.838994 3.490920 40 H 12.497824 11.280320 10.588996 4.861907 3.493138 41 H 10.078878 8.807527 8.150680 2.478408 5.649738 42 H 3.933203 3.307507 2.068397 4.962396 12.159565 43 H 4.154975 2.793117 2.085035 5.130898 12.479410 11 12 13 14 15 11 C 0.000000 12 C 2.092158 0.000000 13 C 3.480992 2.537418 0.000000 14 C 4.057257 3.614915 1.517758 0.000000 15 C 4.662037 4.124688 2.691162 1.570683 0.000000 16 C 5.049709 5.043632 3.894446 2.590591 1.479807 17 C 5.782857 5.747644 4.992582 3.828013 2.451823 18 C 6.360004 5.892190 5.311069 4.373049 2.813284 19 C 5.837611 4.978845 4.516244 3.893488 2.433468 20 C 4.888983 3.912937 3.184985 2.686307 1.470031 21 C 5.479270 4.794438 2.598791 1.469543 1.584041 22 C 6.612157 6.178154 3.885782 2.621240 2.680526 23 C 8.507216 8.408622 6.088445 4.794679 4.887634 24 C 8.798053 8.382193 6.045985 4.836341 4.719520 25 C 10.197214 9.653528 7.328644 6.190763 5.947839 26 C 11.284955 10.870360 8.493533 7.334538 7.187513 27 C 12.576113 12.063386 9.702490 8.585474 8.354970 28 C 12.883693 12.173563 9.895964 8.853016 8.476642 29 C 11.951614 11.107638 8.922975 7.939291 7.462619 30 C 10.587680 9.804363 7.595628 6.570099 6.132423 31 C 14.279848 13.510303 11.257055 10.248050 9.831853 32 H 1.080203 3.136216 4.463174 4.873812 5.430838 33 H 3.150208 1.079563 2.876744 4.063640 4.431563 34 H 5.116962 5.456685 4.160554 2.759511 2.219742 35 H 7.420895 6.942965 6.348358 5.372675 3.805411 36 H 5.952780 4.892962 2.757001 2.178426 2.211830 37 H 9.280725 9.332498 7.031588 5.735937 5.864778 38 H 11.217750 10.982130 8.579946 7.388734 7.383728 39 H 13.428850 12.998977 10.608295 9.477517 9.304182 40 H 12.375970 11.388675 9.316607 8.419485 7.843563 41 H 9.910719 8.999254 6.899733 5.948128 5.403749 42 H 4.145441 2.666268 1.086398 2.176399 2.905379 43 H 3.904058 3.175191 1.093001 2.120648 3.560889 16 17 18 19 20 16 C 0.000000 17 C 1.346399 0.000000 18 C 2.412866 1.449182 0.000000 19 C 2.772655 2.381076 1.350118 0.000000 20 C 2.440518 2.730526 2.350614 1.335755 0.000000 21 C 2.639624 3.732620 4.054899 3.638294 2.644950 22 C 3.100803 4.135045 4.640646 4.578002 3.861023 23 C 4.748711 5.590559 6.309187 6.615007 6.126474 24 C 4.819411 5.536532 5.946614 6.131942 5.729618 25 C 6.056272 6.587497 6.803182 7.013456 6.773104 26 C 7.171236 7.702869 8.028470 8.334857 8.100388 27 C 8.360170 8.780000 8.970062 9.279176 9.146567 28 C 8.592712 8.894548 8.856672 9.087384 9.061559 29 C 7.696580 7.957896 7.771144 7.899572 7.904210 30 C 6.388191 6.754408 6.668281 6.773047 6.673022 31 C 9.949522 10.175119 10.051619 10.286475 10.334586 32 H 5.578510 6.238015 6.942801 6.575172 5.731862 33 H 5.522808 6.137525 6.035443 4.945687 3.930611 34 H 1.082034 2.111733 3.398040 3.854523 3.429476 35 H 3.307181 2.186104 1.088457 2.159849 3.326935 36 H 3.478971 4.385725 4.370530 3.695266 2.711684 37 H 5.577229 6.363956 7.170128 7.581733 7.136651 38 H 7.269933 7.892119 8.399021 8.758027 8.443325 39 H 9.244560 9.674322 9.935609 10.295113 10.154430 40 H 8.157090 8.315488 7.942068 7.995329 8.094786 41 H 5.797181 6.124477 5.883749 5.863668 5.783287 42 H 4.304750 5.247010 5.269378 4.266092 2.962123 43 H 4.680917 5.880295 6.294736 5.549959 4.219309 21 22 23 24 25 21 C 0.000000 22 C 1.477153 0.000000 23 C 3.889247 2.423874 0.000000 24 C 3.612191 2.217251 1.367359 0.000000 25 C 4.863771 3.588605 2.539929 1.475897 0.000000 26 C 6.093499 4.721502 3.029759 2.508580 1.400429 27 C 7.278759 5.973955 4.411035 3.779783 2.421912 28 C 7.450191 6.309385 5.210518 4.270783 2.795020 29 C 6.490097 5.520762 4.950569 3.765075 2.421810 30 C 5.130568 4.135886 3.768302 2.485931 1.399889 31 C 8.828367 7.727490 6.621908 5.706215 4.230465 32 H 6.304978 7.325806 9.050347 9.461561 10.889509 33 H 5.010972 6.462659 8.797734 8.609901 9.786114 34 H 2.962557 3.079889 4.316031 4.690147 6.019501 35 H 4.885580 5.277331 6.696222 6.245435 6.910471 36 H 1.085143 2.128391 4.478822 3.909785 4.946451 37 H 4.932025 3.482960 1.080076 2.210874 2.943505 38 H 6.288639 4.841017 2.738707 2.738052 2.162304 39 H 8.220193 6.865898 5.072835 4.653786 3.404691 40 H 6.950832 6.156489 5.889950 4.632648 3.404650 41 H 4.480487 3.741654 4.033841 2.677736 2.146991 42 H 2.758369 4.154020 6.488013 6.216877 7.367284 43 H 3.076811 4.111412 6.090098 6.144414 7.430009 26 27 28 29 30 26 C 0.000000 27 C 1.385499 0.000000 28 C 2.408199 1.399635 0.000000 29 C 2.787589 2.425000 1.399015 0.000000 30 C 2.412719 2.787793 2.408279 1.386057 0.000000 31 C 3.720289 2.454083 1.435446 2.454699 3.721193 32 H 11.919408 13.236855 13.612959 12.730823 11.357102 33 H 11.056830 12.181255 12.176306 11.041186 9.793319 34 H 6.990223 8.252158 8.658431 7.906282 6.579200 35 H 8.089252 8.909467 8.703615 7.627885 6.657777 36 H 6.250216 7.318801 7.318960 6.247413 4.960187 37 H 2.923916 4.254137 5.283867 5.303706 4.304037 38 H 1.084356 2.131403 3.384877 3.871783 3.401476 39 H 2.147077 1.083965 2.156788 3.406798 3.871741 40 H 3.871655 3.406926 2.156191 1.084074 2.147689 41 H 3.391951 3.871096 3.392890 2.145206 1.083341 42 H 8.609916 9.730021 9.774230 8.704860 7.438303 43 H 8.498976 9.723578 10.003608 9.119342 7.804317 31 32 33 34 35 31 C 0.000000 32 H 15.022061 0.000000 33 H 13.465065 4.165620 0.000000 34 H 10.046625 5.512330 6.079427 0.000000 35 H 9.808734 7.970345 7.032286 4.190593 0.000000 36 H 8.636672 6.876037 4.876306 3.972005 5.134139 37 H 6.623878 9.745227 9.775788 5.018199 7.497475 38 H 4.583469 11.782916 11.262605 6.929027 8.530692 39 H 2.674934 14.052410 13.153496 9.056136 9.862448 40 H 2.676019 13.196859 11.227976 8.489811 7.721910 41 H 4.597153 10.724820 8.921446 6.142283 5.904531 42 H 11.081860 5.194618 2.573166 4.781401 6.252562 43 H 11.366372 4.810908 3.530149 4.758660 7.315562 36 37 38 39 40 36 H 0.000000 37 H 5.551283 0.000000 38 H 6.588952 2.281071 0.000000 39 H 8.308913 4.708385 2.454778 0.000000 40 H 6.577767 6.321360 4.955820 4.301700 0.000000 41 H 4.180398 4.774911 4.295211 4.955047 2.476678 42 H 2.493514 7.494849 8.824137 10.685847 8.982447 43 H 3.218095 6.969068 8.504723 10.575880 9.574992 41 42 43 41 H 0.000000 42 H 6.643244 0.000000 43 H 7.204048 1.776959 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3249918 0.0642612 0.0618946 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.0084196475 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2862.9742985787 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ 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-94797.chk" B after Tr= -0.000001 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= 36561243. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1649. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 2787 1336. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1649. Iteration 1 A^-1*A deviation from orthogonality is 1.67D-15 for 2638 621. Error on total polarization charges = 0.00838 SCF Done: E(RwB97XD) = -1754.31092692 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 0.000001441 -0.000000300 0.000000069 2 9 -0.000000206 -0.000002447 -0.000000162 3 9 -0.000001388 0.000000985 -0.000000087 4 8 0.000001406 0.000000398 -0.000000031 5 1 0.000001608 0.000000685 0.000000300 6 7 0.000000589 0.000001728 0.000000070 7 7 0.000000906 0.000001471 0.000000274 8 7 0.000000873 0.000001530 0.000000070 9 7 0.000000051 0.000000072 0.000000186 10 7 -0.000001538 -0.000001376 -0.000000094 11 6 0.000001215 0.000001327 0.000000167 12 6 -0.000000451 0.000002328 0.000000148 13 6 0.000000466 0.000001738 0.000000153 14 6 0.000000792 0.000001330 0.000000093 15 6 -0.000000265 -0.000000375 -0.000000222 16 6 0.000000067 -0.000000820 -0.000000103 17 6 -0.000000418 -0.000001573 -0.000000109 18 6 -0.000001514 -0.000001293 -0.000000204 19 6 -0.000001891 -0.000000425 -0.000000150 20 6 -0.000000940 0.000000226 0.000000093 21 6 -0.000000142 0.000000704 0.000000136 22 6 0.000000672 0.000000017 0.000000043 23 6 0.000001396 -0.000000725 0.000000102 24 6 0.000000508 -0.000000415 -0.000000047 25 6 0.000000033 -0.000000658 -0.000000077 26 6 0.000000572 -0.000001051 0.000000009 27 6 0.000000090 -0.000001228 -0.000000034 28 6 -0.000000759 -0.000000998 -0.000000045 29 6 -0.000001290 -0.000000662 -0.000000138 30 6 -0.000000909 -0.000000466 -0.000000108 31 6 -0.000001409 -0.000001297 -0.000000395 32 1 0.000001639 0.000001061 0.000000223 33 1 -0.000000652 0.000002368 0.000000099 34 1 0.000000877 -0.000001031 -0.000000035 35 1 -0.000001890 -0.000001997 -0.000000248 36 1 -0.000000564 0.000001115 -0.000000006 37 1 0.000001949 -0.000001016 0.000000057 38 1 0.000001306 -0.000001010 0.000000037 39 1 0.000000556 -0.000001406 -0.000000077 40 1 -0.000002062 -0.000000644 -0.000000206 41 1 -0.000001302 -0.000000290 -0.000000084 42 1 -0.000000284 0.000002086 0.000000116 43 1 0.000000864 0.000002331 0.000000217 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002447 RMS 0.000000968 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000225 RMS 0.000000063 Search for a local minimum. Step number 143 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 143 DE= 1.68D-11 DEPred=-2.00D-11 R=-8.41D-01 Trust test=-8.41D-01 RLast= 1.14D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 -1 ITU= 0 -1 -1 0 -1 -1 0 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 0 ITU= 0 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 -1 -1 0 0 0 -1 -1 0 ITU= -1 -1 0 0 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 -1 0 0 0 -1 ITU= 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 Eigenvalues --- 0.00221 0.00268 0.00364 0.00982 0.01164 Eigenvalues --- 0.01276 0.01558 0.01590 0.01688 0.01818 Eigenvalues --- 0.01867 0.01975 0.01990 0.02057 0.02102 Eigenvalues --- 0.02117 0.02144 0.02158 0.02165 0.02198 Eigenvalues --- 0.02212 0.02226 0.02257 0.02274 0.02391 Eigenvalues --- 0.02466 0.02530 0.02553 0.02601 0.02808 Eigenvalues --- 0.03241 0.03550 0.05079 0.05411 0.05500 Eigenvalues --- 0.05827 0.06322 0.06630 0.07126 0.07309 Eigenvalues --- 0.07927 0.08263 0.09242 0.10426 0.12347 Eigenvalues --- 0.13162 0.15153 0.15855 0.15914 0.15969 Eigenvalues --- 0.15994 0.16002 0.16010 0.16038 0.16131 Eigenvalues --- 0.16734 0.17801 0.19288 0.20636 0.20838 Eigenvalues --- 0.22017 0.22683 0.22863 0.22987 0.23846 Eigenvalues --- 0.24036 0.24290 0.24661 0.24779 0.25018 Eigenvalues --- 0.25125 0.25535 0.25858 0.26033 0.28261 Eigenvalues --- 0.29539 0.30095 0.30459 0.30981 0.32474 Eigenvalues --- 0.33237 0.34041 0.34414 0.34843 0.35014 Eigenvalues --- 0.35158 0.35204 0.35291 0.35391 0.35418 Eigenvalues --- 0.35447 0.35474 0.35625 0.35705 0.35792 Eigenvalues --- 0.36005 0.36223 0.36906 0.40672 0.42211 Eigenvalues --- 0.42425 0.42616 0.44231 0.45842 0.46643 Eigenvalues --- 0.46832 0.47933 0.48364 0.49100 0.50498 Eigenvalues --- 0.51287 0.51421 0.52036 0.52742 0.53523 Eigenvalues --- 0.55032 0.56215 0.56862 0.58200 0.61259 Eigenvalues --- 0.64732 0.68179 1.28582 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 143 142 141 140 139 138 137 136 135 134 RFO step: Lambda=-8.29801892D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.21486855D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004994 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29304 0.00000 0.00000 0.00000 0.00000 3.29304 R2 3.24018 0.00000 0.00000 -0.00000 -0.00000 3.24018 R3 2.53678 0.00000 0.00000 -0.00000 -0.00000 2.53678 R4 2.55221 -0.00000 0.00000 -0.00000 -0.00000 2.55221 R5 1.84800 -0.00000 0.00000 -0.00000 -0.00000 1.84800 R6 2.60079 0.00000 0.00000 0.00000 0.00000 2.60080 R7 2.55997 0.00000 0.00000 0.00000 0.00000 2.55997 R8 2.49910 0.00000 0.00000 0.00000 0.00000 2.49910 R9 2.55995 -0.00000 0.00000 -0.00000 -0.00000 2.55995 R10 2.49648 0.00000 0.00000 -0.00000 -0.00000 2.49648 R11 2.53354 -0.00000 0.00000 -0.00000 -0.00000 2.53354 R12 2.74557 -0.00000 0.00000 0.00000 0.00000 2.74557 R13 2.45942 0.00000 0.00000 0.00000 0.00000 2.45942 R14 2.60205 -0.00000 0.00000 -0.00000 -0.00000 2.60205 R15 2.19169 0.00000 0.00000 0.00000 0.00000 2.19169 R16 2.04129 -0.00000 0.00000 -0.00000 -0.00000 2.04129 R17 2.04008 -0.00000 0.00000 -0.00000 -0.00000 2.04008 R18 2.86815 -0.00000 0.00000 -0.00000 -0.00000 2.86815 R19 2.05299 -0.00000 0.00000 0.00000 0.00000 2.05300 R20 2.06547 -0.00000 0.00000 -0.00000 -0.00000 2.06547 R21 2.96816 -0.00000 0.00000 -0.00001 -0.00001 2.96815 R22 2.77703 0.00000 0.00000 0.00000 0.00000 2.77704 R23 2.79643 0.00000 0.00000 0.00000 0.00000 2.79643 R24 2.77796 -0.00000 0.00000 0.00000 0.00000 2.77796 R25 2.99340 -0.00000 0.00000 0.00000 0.00000 2.99341 R26 2.54433 -0.00000 0.00000 -0.00000 -0.00000 2.54433 R27 2.04475 -0.00000 0.00000 -0.00000 -0.00000 2.04475 R28 2.73856 0.00000 0.00000 0.00000 0.00000 2.73856 R29 2.55135 0.00000 0.00000 -0.00000 -0.00000 2.55135 R30 2.05689 -0.00000 0.00000 -0.00000 -0.00000 2.05689 R31 2.52421 0.00000 0.00000 -0.00000 -0.00000 2.52421 R32 2.79142 0.00000 0.00000 -0.00000 -0.00000 2.79141 R33 2.05062 -0.00000 0.00000 -0.00000 -0.00000 2.05062 R34 2.58393 0.00000 0.00000 0.00000 0.00000 2.58393 R35 2.04105 -0.00000 0.00000 -0.00000 -0.00000 2.04105 R36 2.78904 -0.00000 0.00000 0.00000 0.00000 2.78904 R37 2.64643 0.00000 0.00000 0.00000 0.00000 2.64643 R38 2.64541 0.00000 0.00000 0.00000 0.00000 2.64541 R39 2.61821 -0.00000 0.00000 -0.00000 -0.00000 2.61821 R40 2.04914 -0.00000 0.00000 -0.00000 -0.00000 2.04914 R41 2.64493 0.00000 0.00000 0.00000 0.00000 2.64493 R42 2.04840 -0.00000 0.00000 -0.00000 -0.00000 2.04840 R43 2.64376 0.00000 0.00000 0.00000 0.00000 2.64376 R44 2.71260 -0.00000 0.00000 -0.00000 -0.00000 2.71260 R45 2.61927 -0.00000 0.00000 -0.00000 -0.00000 2.61927 R46 2.04860 -0.00000 0.00000 -0.00000 -0.00000 2.04860 R47 2.04722 -0.00000 0.00000 -0.00000 -0.00000 2.04722 A1 1.55382 -0.00000 0.00000 0.00000 0.00000 1.55382 A2 1.86580 -0.00000 0.00000 -0.00000 -0.00000 1.86579 A3 1.79398 -0.00000 0.00000 -0.00000 -0.00000 1.79398 A4 1.79334 -0.00000 0.00000 -0.00000 -0.00000 1.79334 A5 1.90975 0.00000 0.00000 0.00000 0.00000 1.90975 A6 2.09552 -0.00000 0.00000 0.00000 0.00000 2.09552 A7 2.27767 0.00000 0.00000 -0.00000 -0.00000 2.27767 A8 1.94989 -0.00000 0.00000 0.00000 0.00000 1.94989 A9 2.00092 0.00000 0.00000 0.00000 0.00000 2.00092 A10 2.15845 0.00000 0.00000 0.00000 0.00000 2.15845 A11 2.12382 -0.00000 0.00000 -0.00000 -0.00000 2.12382 A12 1.92676 -0.00000 0.00000 0.00000 0.00000 1.92676 A13 2.21229 0.00000 0.00000 0.00000 0.00000 2.21229 A14 2.14413 -0.00000 0.00000 -0.00000 -0.00000 2.14413 A15 1.92572 -0.00000 0.00000 -0.00000 -0.00000 1.92572 A16 1.88882 0.00000 0.00000 -0.00000 -0.00000 1.88882 A17 1.90501 0.00000 0.00000 0.00000 0.00000 1.90501 A18 1.96050 0.00000 0.00000 0.00000 0.00000 1.96050 A19 1.87661 -0.00000 0.00000 0.00000 0.00000 1.87661 A20 1.90664 -0.00000 0.00000 -0.00000 -0.00000 1.90664 A21 1.97503 -0.00000 0.00000 -0.00000 -0.00000 1.97503 A22 2.00789 -0.00000 0.00000 -0.00000 -0.00000 2.00789 A23 2.00664 -0.00000 0.00000 -0.00000 -0.00000 2.00664 A24 2.11579 0.00000 0.00000 0.00000 0.00000 2.11579 A25 2.11004 0.00000 0.00000 0.00000 0.00000 2.11004 A26 2.02853 0.00000 0.00000 0.00001 0.00001 2.02853 A27 2.16575 -0.00000 0.00000 0.00000 0.00000 2.16575 A28 1.94870 0.00000 0.00000 -0.00000 -0.00000 1.94870 A29 2.07590 0.00000 0.00000 0.00000 0.00000 2.07591 A30 2.09365 -0.00000 0.00000 -0.00001 -0.00001 2.09364 A31 2.09916 0.00000 0.00000 -0.00000 -0.00000 2.09916 A32 2.08197 -0.00000 0.00000 -0.00000 -0.00000 2.08197 A33 2.10193 0.00000 0.00000 0.00000 0.00000 2.10193 A34 2.10913 -0.00000 0.00000 0.00000 0.00000 2.10913 A35 2.07591 0.00000 0.00000 -0.00000 -0.00000 2.07591 A36 2.08196 0.00000 0.00000 0.00000 0.00000 2.08196 A37 2.03346 -0.00000 0.00000 -0.00000 -0.00000 2.03346 A38 2.06420 -0.00000 0.00000 0.00000 0.00000 2.06421 A39 2.16991 0.00000 0.00000 0.00000 0.00000 2.16991 A40 2.13159 0.00000 0.00000 0.00000 0.00000 2.13159 A41 2.06231 -0.00000 0.00000 0.00000 0.00000 2.06231 A42 2.11704 0.00000 0.00000 0.00000 0.00000 2.11704 A43 2.09820 -0.00000 0.00000 -0.00000 -0.00000 2.09820 A44 2.19272 0.00000 0.00000 0.00000 0.00000 2.19273 A45 2.02819 -0.00000 0.00000 0.00000 0.00000 2.02819 A46 2.13288 -0.00000 0.00000 0.00001 0.00001 2.13288 A47 1.92906 0.00000 0.00000 -0.00000 -0.00000 1.92906 A48 1.94456 -0.00000 0.00000 -0.00000 -0.00000 1.94456 A49 1.99223 -0.00000 0.00000 -0.00000 -0.00000 1.99223 A50 2.19576 0.00000 0.00000 0.00000 0.00000 2.19576 A51 2.09509 -0.00000 0.00000 -0.00000 -0.00000 2.09509 A52 1.93201 0.00000 0.00000 0.00000 0.00000 1.93201 A53 2.10273 -0.00000 0.00000 -0.00000 -0.00000 2.10273 A54 2.24839 0.00000 0.00000 0.00000 0.00000 2.24839 A55 1.99678 0.00000 0.00000 -0.00000 -0.00000 1.99678 A56 2.07776 -0.00000 0.00000 -0.00000 -0.00000 2.07776 A57 2.20861 0.00000 0.00000 0.00000 0.00000 2.20861 A58 2.11876 0.00000 0.00000 0.00000 0.00000 2.11876 A59 2.08765 -0.00000 0.00000 -0.00000 -0.00000 2.08764 A60 2.07678 0.00000 0.00000 -0.00000 -0.00000 2.07678 A61 2.10771 -0.00000 0.00000 0.00000 0.00000 2.10771 A62 2.10200 0.00000 0.00000 0.00000 0.00000 2.10200 A63 2.07341 0.00000 0.00000 -0.00000 -0.00000 2.07341 A64 2.08894 -0.00000 0.00000 -0.00000 -0.00000 2.08894 A65 2.09960 -0.00000 0.00000 -0.00000 -0.00000 2.09960 A66 2.09463 0.00000 0.00000 0.00000 0.00000 2.09463 A67 2.09625 0.00000 0.00000 0.00000 0.00000 2.09625 A68 2.09265 -0.00000 0.00000 0.00000 0.00000 2.09265 A69 2.09428 -0.00000 0.00000 -0.00000 -0.00000 2.09428 A70 2.08913 -0.00000 0.00000 -0.00000 -0.00000 2.08913 A71 2.09442 0.00000 0.00000 0.00000 0.00000 2.09442 A72 2.09963 -0.00000 0.00000 -0.00000 -0.00000 2.09963 A73 2.10754 0.00000 0.00000 0.00000 0.00000 2.10754 A74 2.07912 0.00000 0.00000 0.00000 0.00000 2.07912 A75 2.09653 -0.00000 0.00000 -0.00000 -0.00000 2.09653 A76 3.14130 0.00000 0.00000 0.00000 0.00000 3.14130 A77 3.14160 0.00000 0.00000 0.00001 0.00001 3.14161 D1 0.00755 0.00000 0.00000 -0.00000 -0.00000 0.00755 D2 3.13403 0.00000 0.00000 0.00001 0.00001 3.13404 D3 -0.00857 -0.00000 0.00000 0.00000 0.00000 -0.00857 D4 3.12222 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0.00001 0.00001 1.21665 D23 2.27307 0.00000 0.00000 0.00001 0.00001 2.27308 D24 0.12163 -0.00000 0.00000 0.00001 0.00001 0.12164 D25 -1.95164 -0.00000 0.00000 0.00001 0.00001 -1.95163 D26 -0.00427 -0.00000 0.00000 -0.00000 -0.00000 -0.00427 D27 -3.13171 -0.00000 0.00000 -0.00001 -0.00001 -3.13172 D28 -0.00262 0.00000 0.00000 0.00000 0.00000 -0.00262 D29 -3.13488 0.00000 0.00000 0.00000 0.00000 -3.13488 D30 1.17193 -0.00000 0.00000 0.00000 0.00000 1.17194 D31 -1.32245 0.00000 0.00000 0.00001 0.00001 -1.32244 D32 -2.62783 -0.00000 0.00000 0.00000 0.00000 -2.62783 D33 -3.00211 -0.00000 0.00000 0.00000 0.00000 -3.00211 D34 0.78669 0.00000 0.00000 0.00000 0.00000 0.78670 D35 -0.51869 -0.00000 0.00000 0.00000 0.00000 -0.51869 D36 -0.90393 -0.00000 0.00000 0.00000 0.00000 -0.90392 D37 2.88488 0.00000 0.00000 0.00001 0.00001 2.88488 D38 1.57949 -0.00000 0.00000 0.00000 0.00000 1.57949 D39 -0.03446 0.00000 0.00000 -0.00000 -0.00000 -0.03446 D40 -2.58444 0.00000 0.00000 -0.00001 -0.00001 -2.58445 D41 2.44868 -0.00000 0.00000 -0.00000 -0.00000 2.44868 D42 -0.10130 -0.00000 0.00000 -0.00001 -0.00001 -0.10132 D43 0.07858 -0.00000 0.00000 0.00001 0.00001 0.07858 D44 2.67211 0.00000 0.00000 0.00000 0.00000 2.67211 D45 -2.39380 -0.00000 0.00000 0.00001 0.00001 -2.39380 D46 0.19973 0.00000 0.00000 0.00001 0.00001 0.19973 D47 -2.89631 0.00000 0.00000 -0.00002 -0.00002 -2.89633 D48 0.26217 0.00000 0.00000 -0.00002 -0.00002 0.26215 D49 -0.27478 -0.00000 0.00000 -0.00001 -0.00001 -0.27479 D50 2.88370 -0.00000 0.00000 -0.00001 -0.00001 2.88369 D51 2.28133 -0.00000 0.00000 -0.00003 -0.00003 2.28130 D52 -0.84337 -0.00000 0.00000 -0.00003 -0.00003 -0.84340 D53 0.05887 0.00000 0.00000 0.00003 0.00003 0.05889 D54 3.08810 0.00000 0.00000 0.00002 0.00002 3.08812 D55 -2.51435 0.00000 0.00000 0.00002 0.00002 -2.51433 D56 0.51489 0.00000 0.00000 0.00001 0.00001 0.51490 D57 1.21942 0.00000 0.00000 0.00003 0.00003 1.21945 D58 -2.03453 0.00000 0.00000 0.00002 0.00002 -2.03451 D59 -0.22434 -0.00000 0.00000 0.00001 0.00001 -0.22433 D60 -2.56578 -0.00000 0.00000 0.00001 0.00001 -2.56578 D61 2.28271 -0.00000 0.00000 -0.00000 -0.00000 2.28270 D62 -0.05873 -0.00000 0.00000 -0.00001 -0.00001 -0.05874 D63 3.13203 0.00000 0.00000 0.00000 0.00000 3.13203 D64 -0.20394 -0.00000 0.00000 0.00000 0.00000 -0.20394 D65 -0.02665 0.00000 0.00000 0.00000 0.00000 -0.02665 D66 2.92057 -0.00000 0.00000 0.00000 0.00000 2.92057 D67 -2.83769 -0.00000 0.00000 0.00000 0.00000 -2.83768 D68 0.48449 0.00000 0.00000 0.00001 0.00001 0.48450 D69 0.49456 0.00000 0.00000 0.00000 0.00000 0.49456 D70 -2.46645 0.00000 0.00000 0.00000 0.00000 -2.46644 D71 -0.25981 -0.00000 0.00000 -0.00000 -0.00000 -0.25981 D72 2.68904 -0.00000 0.00000 -0.00000 -0.00000 2.68904 D73 2.77083 -0.00000 0.00000 -0.00001 -0.00001 2.77082 D74 -0.25482 0.00000 0.00000 -0.00001 -0.00001 -0.25483 D75 -0.06911 -0.00000 0.00000 -0.00006 -0.00006 -0.06916 D76 3.05656 -0.00000 0.00000 -0.00005 -0.00005 3.05651 D77 1.26327 -0.00000 0.00000 -0.00006 -0.00006 1.26321 D78 -1.89425 -0.00000 0.00000 -0.00005 -0.00005 -1.89430 D79 -2.68463 -0.00000 0.00000 -0.00006 -0.00006 -2.68468 D80 0.44103 -0.00000 0.00000 -0.00005 -0.00005 0.44099 D81 0.00826 -0.00000 0.00000 -0.00000 -0.00000 0.00825 D82 3.13970 -0.00000 0.00000 -0.00000 -0.00000 3.13970 D83 -3.12139 -0.00000 0.00000 -0.00000 -0.00000 -3.12139 D84 0.01005 -0.00000 0.00000 -0.00000 -0.00000 0.01005 D85 -2.95310 -0.00000 0.00000 -0.00003 -0.00003 -2.95313 D86 0.18895 -0.00000 0.00000 -0.00003 -0.00003 0.18893 D87 0.19906 -0.00000 0.00000 -0.00003 -0.00003 0.19904 D88 -2.94206 -0.00000 0.00000 -0.00003 -0.00003 -2.94209 D89 -3.13229 0.00000 0.00000 0.00000 0.00000 -3.13229 D90 0.02182 -0.00000 0.00000 -0.00000 -0.00000 0.02182 D91 0.00884 0.00000 0.00000 -0.00000 -0.00000 0.00884 D92 -3.12023 -0.00000 0.00000 -0.00000 -0.00000 -3.12024 D93 3.13425 0.00000 0.00000 0.00000 0.00000 3.13425 D94 -0.00632 -0.00000 0.00000 0.00000 0.00000 -0.00632 D95 -0.00689 0.00000 0.00000 0.00000 0.00000 -0.00689 D96 3.13573 -0.00000 0.00000 0.00000 0.00000 3.13573 D97 -0.00478 -0.00000 0.00000 -0.00000 -0.00000 -0.00478 D98 -3.14010 -0.00000 0.00000 -0.00000 -0.00000 -3.14010 D99 3.12451 0.00000 0.00000 0.00000 0.00000 3.12451 D100 -0.01082 0.00000 0.00000 0.00000 0.00000 -0.01082 D101 -0.00135 0.00000 0.00000 0.00000 0.00000 -0.00135 D102 -3.13954 0.00000 0.00000 0.00000 0.00000 -3.13954 D103 3.13399 0.00000 0.00000 0.00000 0.00000 3.13399 D104 -0.00420 0.00000 0.00000 0.00000 0.00000 -0.00420 D105 0.00328 0.00000 0.00000 0.00000 0.00000 0.00328 D106 -3.14003 0.00000 0.00000 0.00000 0.00000 -3.14003 D107 3.14146 0.00000 0.00000 0.00000 0.00000 3.14146 D108 -0.00185 0.00000 0.00000 0.00000 0.00000 -0.00185 D109 0.00090 -0.00000 0.00000 -0.00000 -0.00000 0.00090 D110 3.14146 -0.00000 0.00000 -0.00000 -0.00000 3.14146 D111 -3.13897 -0.00000 0.00000 -0.00000 -0.00000 -3.13897 D112 0.00159 0.00000 0.00000 -0.00000 -0.00000 0.00159 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 0.000050 0.000004 NO Predicted change in Energy=-3.959118D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.698594 5.255631 7.297018 2 9 0 -1.098349 8.020835 3.889188 3 9 0 3.916377 9.708283 4.006338 4 8 0 3.114795 5.639116 4.848451 5 1 0 3.293439 5.419489 3.912410 6 7 0 5.245591 7.458531 0.932366 7 7 0 4.379183 6.034010 2.446626 8 7 0 4.970330 7.082094 3.068871 9 7 0 2.057539 7.509886 8.469824 10 7 0 -0.507649 9.397684 15.390510 11 6 0 4.568156 6.309404 1.168463 12 6 0 5.475842 7.918200 2.150811 13 6 0 4.955343 7.170377 4.519003 14 6 0 3.553385 6.928338 5.047699 15 6 0 2.441466 8.032678 4.942320 16 6 0 1.081351 7.560676 4.600072 17 6 0 0.135992 8.437658 4.212787 18 6 0 0.376354 9.857380 4.376337 19 6 0 1.664931 10.258624 4.339071 20 6 0 2.680438 9.398544 4.454169 21 6 0 3.101059 7.551039 6.299579 22 6 0 2.320443 6.882268 7.360411 23 6 0 1.044186 5.475826 8.866484 24 6 0 1.333859 6.725491 9.339874 25 6 0 0.939464 7.282820 10.648350 26 6 0 0.403354 6.470803 11.655532 27 6 0 0.027317 7.009770 12.875252 28 6 0 0.189775 8.380483 13.107057 29 6 0 0.730931 9.201236 12.111689 30 6 0 1.101425 8.651345 10.894517 31 6 0 -0.195930 8.943275 14.369991 32 1 0 4.204451 5.657421 0.387775 33 1 0 5.989667 8.831488 2.410321 34 1 0 0.851261 6.506394 4.679718 35 1 0 -0.454269 10.488430 4.687109 36 1 0 3.741185 8.326404 6.707724 37 1 0 0.481599 4.685487 9.341273 38 1 0 0.286079 5.404498 11.497203 39 1 0 -0.385573 6.374031 13.650066 40 1 0 0.857352 10.262438 12.293579 41 1 0 1.521046 9.280564 10.118869 42 1 0 5.341374 8.145064 4.804005 43 1 0 5.601836 6.391985 4.932287 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.204090 0.000000 3 F 5.964332 5.292323 0.000000 4 O 2.854500 4.933899 4.231998 0.000000 5 H 3.745124 5.104444 4.334816 0.977917 0.000000 6 N 7.612014 7.021720 4.034538 4.815214 4.104784 7 N 5.596225 6.002651 4.018355 2.742878 1.924837 8 N 5.649554 6.195403 2.981028 2.948237 2.507544 9 N 2.566316 5.585957 5.311397 4.210927 5.164032 10 N 9.355679 11.598493 12.217523 11.763671 12.728750 11 C 6.848651 6.514647 4.475570 4.012961 3.153744 12 C 6.916670 6.800917 3.013189 4.248061 3.756284 13 C 4.689353 6.145497 2.789846 2.416798 2.489073 14 C 3.361195 4.916739 2.990701 1.376282 1.906063 15 C 3.715973 3.693171 2.420554 2.488237 2.935188 16 C 3.601075 2.338417 3.605843 2.808733 3.154504 17 C 4.698883 1.342407 3.993547 4.136324 4.378247 18 C 5.608457 2.405194 3.562429 5.051307 5.330994 19 C 5.812102 3.584105 2.341495 4.868412 5.123604 20 C 5.119526 4.061590 1.350569 3.804921 4.062284 21 C 2.868918 4.864742 3.252292 2.400294 3.206102 22 C 1.742603 5.003384 4.667245 2.913137 3.869774 23 C 1.714631 5.986735 7.055792 4.523127 5.441062 24 C 2.542987 6.107662 6.634234 4.952255 5.916330 25 C 3.989637 7.098142 7.672106 6.408796 7.374693 26 C 4.706477 8.060633 9.018469 7.374277 8.331494 27 C 6.081683 9.112559 10.053080 8.708660 9.671044 28 C 6.767406 9.314383 9.923392 9.180164 10.146021 29 C 6.299621 8.505829 8.723582 8.433631 9.385959 30 C 4.982919 7.369612 7.515856 7.048553 7.999977 31 C 8.198468 10.559947 11.175939 10.608397 11.573839 32 H 7.360598 6.779772 5.439344 4.591875 3.648234 33 H 7.421581 7.285889 2.759451 4.939696 4.600832 34 H 3.022026 2.592190 4.483355 2.429862 2.781072 35 H 6.231263 2.672179 4.491618 6.023297 6.351350 36 H 3.734849 5.608797 3.039370 3.327278 4.057636 37 H 2.446450 6.583769 8.092448 5.294203 6.157739 38 H 4.433837 8.163563 9.370950 7.229287 8.159260 39 H 6.779070 9.924452 11.073641 9.500585 10.453144 40 H 7.123301 8.915343 8.851163 9.049922 9.981616 41 H 4.918786 6.874378 6.579027 6.601325 7.521264 42 H 5.275773 6.505563 2.260651 3.352522 3.523881 43 H 4.703036 6.973786 3.833535 2.599848 2.704550 6 7 8 9 10 6 N 0.000000 7 N 2.252311 0.000000 8 N 2.186807 1.354668 0.000000 9 N 8.184105 6.621718 6.151231 0.000000 10 N 15.681136 14.238665 13.681849 7.618391 0.000000 11 C 1.354677 1.321081 2.090537 7.813720 15.413238 12 C 1.322467 2.200077 1.340690 7.195932 14.604132 13 C 3.609881 2.432701 1.452894 4.911366 12.369109 14 C 4.481142 2.871819 2.438675 3.779774 11.382592 15 C 4.926712 3.738704 3.287639 3.586641 10.941901 16 C 5.550081 4.224185 4.206872 3.991303 11.060428 17 C 6.150436 5.186668 5.149458 4.761876 11.237322 18 C 6.428444 5.862132 5.524155 5.009366 11.059149 19 C 5.680431 5.366180 4.757039 4.977230 11.295823 20 C 4.769356 4.270370 3.539576 4.481129 11.391552 21 C 5.780532 4.333616 3.761855 2.408441 9.953788 22 C 7.085784 5.394741 5.047687 1.301468 8.877382 23 C 9.194191 7.255918 7.183803 2.306864 7.768660 24 C 9.301892 7.567629 7.257862 1.376944 6.866001 25 C 10.628921 8.981062 8.587007 2.459193 5.390256 26 C 11.807165 10.040018 9.744829 3.736945 4.831834 27 C 13.040871 11.342270 10.981973 4.876446 3.509251 28 C 13.214930 11.691958 11.193958 5.074487 2.595237 29 C 12.181807 10.805300 10.209594 4.228917 3.510462 30 C 10.855476 9.431914 8.869707 2.845386 4.833228 31 C 14.573413 13.098172 12.564615 6.476473 1.159791 32 H 2.150476 2.100290 3.131220 8.565067 16.164020 33 H 2.150119 3.228136 2.129111 7.343421 14.526562 34 H 5.853149 4.201914 4.460156 4.102073 11.177087 35 H 7.467717 6.944342 6.606670 5.430455 10.758968 36 H 6.030854 4.880479 4.037370 2.570284 9.725791 37 H 10.054606 8.034042 8.076847 3.349663 7.731538 38 H 11.850384 9.953027 9.787406 4.090936 5.633239 39 H 13.950844 12.179310 11.880604 5.838996 3.490921 40 H 12.497828 11.280310 10.588976 4.861903 3.493137 41 H 10.078883 8.807518 8.150663 2.478402 5.649737 42 H 3.933203 3.307506 2.068397 4.962383 12.159532 43 H 4.154973 2.793124 2.085035 5.130878 12.479361 11 12 13 14 15 11 C 0.000000 12 C 2.092157 0.000000 13 C 3.480992 2.537418 0.000000 14 C 4.057254 3.614917 1.517758 0.000000 15 C 4.662025 4.124690 2.691159 1.570679 0.000000 16 C 5.049696 5.043634 3.894447 2.590593 1.479808 17 C 5.782859 5.747658 4.992586 3.828015 2.451823 18 C 6.360015 5.892212 5.311072 4.373047 2.813283 19 C 5.837621 4.978867 4.516244 3.893484 2.433466 20 C 4.888980 3.912948 3.184985 2.686305 1.470031 21 C 5.479268 4.794442 2.598793 1.469544 1.584042 22 C 6.612156 6.178157 3.885782 2.621241 2.680532 23 C 8.507217 8.408628 6.088452 4.794683 4.887632 24 C 8.798055 8.382196 6.045980 4.836342 4.719535 25 C 10.197216 9.653528 7.328631 6.190762 5.947863 26 C 11.284957 10.870364 8.493530 7.334541 7.187529 27 C 12.576115 12.063387 9.702481 8.585475 8.354991 28 C 12.883696 12.173559 9.895942 8.853014 8.476675 29 C 11.951618 11.107630 8.922944 7.939286 7.462661 30 C 10.587683 9.804357 7.595599 6.570094 6.132463 31 C 14.279851 13.510297 11.257031 10.248047 9.831888 32 H 1.080203 3.136216 4.463174 4.873809 5.430824 33 H 3.150208 1.079563 2.876744 4.063645 4.431574 34 H 5.116935 5.456676 4.160552 2.759514 2.219742 35 H 7.420908 6.942989 6.348358 5.372669 3.805409 36 H 5.952779 4.892967 2.757006 2.178427 2.211831 37 H 9.280727 9.332505 7.031597 5.735942 5.864772 38 H 11.217750 10.982140 8.579956 7.388740 7.383733 39 H 13.428851 12.998981 10.608293 9.477519 9.304198 40 H 12.375975 11.388663 9.316566 8.419477 7.843612 41 H 9.910723 8.999244 6.899695 5.948120 5.403800 42 H 4.145440 2.666268 1.086398 2.176399 2.905379 43 H 3.904060 3.175188 1.093001 2.120648 3.560887 16 17 18 19 20 16 C 0.000000 17 C 1.346399 0.000000 18 C 2.412866 1.449183 0.000000 19 C 2.772654 2.381075 1.350117 0.000000 20 C 2.440517 2.730526 2.350615 1.335755 0.000000 21 C 2.639628 3.732615 4.054884 3.638279 2.644945 22 C 3.100815 4.135044 4.640632 4.577987 3.861021 23 C 4.748711 5.590542 6.309155 6.614979 6.126464 24 C 4.819442 5.536553 5.946616 6.131939 5.729625 25 C 6.056320 6.587540 6.803205 7.013467 6.773121 26 C 7.171264 7.702886 8.028469 8.334853 8.100396 27 C 8.360209 8.780033 8.970076 9.279182 9.146581 28 C 8.592775 8.894616 8.856721 9.087413 9.061585 29 C 7.696663 7.957992 7.771223 7.899621 7.904247 30 C 6.388270 6.754497 6.668352 6.773090 6.673055 31 C 9.949590 10.175195 10.051677 10.286510 10.334616 32 H 5.578493 6.238012 6.942810 6.575179 5.731857 33 H 5.522819 6.137548 6.035475 4.945719 3.930631 34 H 1.082034 2.111733 3.398041 3.854521 3.429475 35 H 3.307181 2.186105 1.088457 2.159849 3.326936 36 H 3.478973 4.385715 4.370508 3.695243 2.711674 37 H 5.577222 6.363930 7.170087 7.581699 7.136637 38 H 7.269937 7.892104 8.398990 8.758004 8.443323 39 H 9.244587 9.674338 9.935608 10.295109 10.154439 40 H 8.157189 8.315610 7.942175 7.995398 8.094832 41 H 5.797281 6.124595 5.883851 5.863733 5.783332 42 H 4.304752 5.247013 5.269378 4.266091 2.962124 43 H 4.680918 5.880298 6.294737 5.549958 4.219309 21 22 23 24 25 21 C 0.000000 22 C 1.477153 0.000000 23 C 3.889246 2.423875 0.000000 24 C 3.612190 2.217251 1.367359 0.000000 25 C 4.863769 3.588606 2.539930 1.475897 0.000000 26 C 6.093501 4.721504 3.029758 2.508581 1.400429 27 C 7.278760 5.973957 4.411035 3.779784 2.421913 28 C 7.450189 6.309385 5.210519 4.270784 2.795020 29 C 6.490091 5.520761 4.950572 3.765075 2.421810 30 C 5.130562 4.135885 3.768304 2.485931 1.399889 31 C 8.828364 7.727489 6.621909 5.706215 4.230465 32 H 6.304974 7.325803 9.050346 9.461562 10.889512 33 H 5.010981 6.462666 8.797743 8.609905 9.786115 34 H 2.962571 3.079917 4.316052 4.690199 6.019567 35 H 4.885559 5.277307 6.696174 6.245426 6.910487 36 H 1.085143 2.128388 4.478822 3.909777 4.946438 37 H 4.932024 3.482960 1.080076 2.210875 2.943507 38 H 6.288645 4.841022 2.738704 2.738053 2.162304 39 H 8.220196 6.865901 5.072834 4.653786 3.404691 40 H 6.950823 6.156487 5.889952 4.632647 3.404650 41 H 4.480477 3.741651 4.033844 2.677736 2.146991 42 H 2.758372 4.154021 6.488019 6.216870 7.367269 43 H 3.076813 4.111411 6.090109 6.144402 7.429985 26 27 28 29 30 26 C 0.000000 27 C 1.385499 0.000000 28 C 2.408199 1.399635 0.000000 29 C 2.787589 2.425000 1.399015 0.000000 30 C 2.412719 2.787793 2.408279 1.386057 0.000000 31 C 3.720289 2.454083 1.435446 2.454698 3.721192 32 H 11.919408 13.236858 13.612966 12.730834 11.357112 33 H 11.056837 12.181259 12.176301 11.041175 9.793311 34 H 6.990270 8.252215 8.658512 7.906380 6.579295 35 H 8.089238 8.909472 8.703664 7.627972 6.657851 36 H 6.250214 7.318794 7.318941 6.247383 4.960156 37 H 2.923913 4.254136 5.283870 5.303712 4.304043 38 H 1.084356 2.131402 3.384877 3.871783 3.401476 39 H 2.147077 1.083965 2.156788 3.406799 3.871741 40 H 3.871655 3.406926 2.156191 1.084074 2.147689 41 H 3.391951 3.871096 3.392890 2.145205 1.083341 42 H 8.609914 9.730012 9.774204 8.704822 7.438267 43 H 8.498967 9.723560 10.003569 9.119288 7.804267 31 32 33 34 35 31 C 0.000000 32 H 15.022069 0.000000 33 H 13.465059 4.165620 0.000000 34 H 10.046710 5.512297 6.079428 0.000000 35 H 9.808795 7.970357 7.032321 4.190594 0.000000 36 H 8.636651 6.876034 4.876315 3.972016 5.134109 37 H 6.623882 9.745226 9.775798 5.018212 7.497416 38 H 4.583468 11.782912 11.262620 6.929049 8.530643 39 H 2.674934 14.052410 13.153503 9.056182 9.862434 40 H 2.676019 13.196872 11.227959 8.489923 7.722035 41 H 4.597152 10.724832 8.921432 6.142394 5.904645 42 H 11.081830 5.194617 2.573166 4.781402 6.252560 43 H 11.366328 4.810911 3.530142 4.758660 7.315558 36 37 38 39 40 36 H 0.000000 37 H 5.551285 0.000000 38 H 6.588961 2.281061 0.000000 39 H 8.308911 4.708382 2.454777 0.000000 40 H 6.577727 6.321367 4.955819 4.301701 0.000000 41 H 4.180352 4.774918 4.295211 4.955047 2.476677 42 H 2.493519 7.494857 8.824150 10.685845 8.982396 43 H 3.218102 6.969083 8.504735 10.575871 9.574923 41 42 43 41 H 0.000000 42 H 6.643195 0.000000 43 H 7.203983 1.776959 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3249905 0.0642610 0.0618947 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.0077959361 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2862.9736748756 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ 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-94797.chk" B after Tr= -0.000008 -0.000010 0.000006 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= 36561243. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 746. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 1226 241. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 746. Iteration 1 A^-1*A deviation from orthogonality is 2.07D-15 for 1957 1833. Error on total polarization charges = 0.00838 SCF Done: E(RwB97XD) = -1754.31092692 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 0.000001841 -0.000000302 0.000000170 2 9 -0.000000150 -0.000002429 -0.000000167 3 9 -0.000001423 0.000001125 0.000000006 4 8 0.000001437 0.000000644 0.000000420 5 1 0.000001659 0.000000611 -0.000000013 6 7 0.000000032 0.000001889 0.000000244 7 7 0.000001723 0.000001131 0.000000064 8 7 0.000000128 0.000001965 0.000000241 9 7 -0.000000051 -0.000000063 -0.000000147 10 7 -0.000001732 -0.000001423 -0.000000322 11 6 0.000001051 0.000001449 0.000000111 12 6 0.000000450 0.000001759 0.000000078 13 6 0.000000302 0.000001849 0.000000125 14 6 0.000000483 0.000000576 0.000000113 15 6 -0.000000269 0.000000422 0.000000184 16 6 0.000000142 -0.000000931 -0.000000058 17 6 -0.000000529 -0.000001531 -0.000000103 18 6 -0.000001429 -0.000001495 -0.000000182 19 6 -0.000001584 -0.000000569 -0.000000179 20 6 -0.000001253 0.000000330 -0.000000255 21 6 0.000000114 0.000000558 -0.000000071 22 6 0.000000295 0.000000217 0.000000048 23 6 0.000001309 -0.000000599 0.000000025 24 6 0.000000527 -0.000000482 0.000000052 25 6 0.000000076 -0.000000659 -0.000000008 26 6 0.000000562 -0.000000899 0.000000000 27 6 0.000000196 -0.000001103 -0.000000122 28 6 -0.000000915 -0.000001053 -0.000000154 29 6 -0.000001390 -0.000000815 -0.000000171 30 6 -0.000000900 -0.000000530 -0.000000078 31 6 -0.000001048 -0.000001223 -0.000000013 32 1 0.000001610 0.000001078 0.000000162 33 1 -0.000000676 0.000002479 0.000000092 34 1 0.000000818 -0.000001069 0.000000038 35 1 -0.000001986 -0.000001881 -0.000000279 36 1 -0.000000461 0.000001071 0.000000045 37 1 0.000001895 -0.000001064 0.000000115 38 1 0.000001361 -0.000001121 0.000000034 39 1 0.000000567 -0.000001427 -0.000000017 40 1 -0.000002122 -0.000000587 -0.000000202 41 1 -0.000001320 -0.000000268 -0.000000142 42 1 -0.000000295 0.000002114 0.000000103 43 1 0.000000955 0.000002258 0.000000211 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002479 RMS 0.000000971 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 0.000000066 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= -4.55D-12 DEPred=-3.96D-11 R= 1.15D-01 Trust test= 1.15D-01 RLast= 1.69D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 ITU= -1 0 -1 -1 0 -1 -1 0 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 ITU= 0 0 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 -1 -1 0 0 0 -1 -1 ITU= 0 -1 -1 0 0 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 -1 0 0 0 ITU= -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 Eigenvalues --- 0.00221 0.00268 0.00364 0.00982 0.01164 Eigenvalues --- 0.01276 0.01558 0.01590 0.01688 0.01818 Eigenvalues --- 0.01867 0.01975 0.01990 0.02057 0.02102 Eigenvalues --- 0.02117 0.02144 0.02158 0.02165 0.02198 Eigenvalues --- 0.02212 0.02226 0.02257 0.02274 0.02391 Eigenvalues --- 0.02466 0.02530 0.02553 0.02601 0.02808 Eigenvalues --- 0.03241 0.03550 0.05079 0.05411 0.05500 Eigenvalues --- 0.05827 0.06322 0.06630 0.07126 0.07309 Eigenvalues --- 0.07927 0.08263 0.09242 0.10426 0.12347 Eigenvalues --- 0.13162 0.15153 0.15855 0.15914 0.15969 Eigenvalues --- 0.15994 0.16002 0.16010 0.16038 0.16131 Eigenvalues --- 0.16734 0.17801 0.19288 0.20636 0.20838 Eigenvalues --- 0.22017 0.22683 0.22863 0.22987 0.23846 Eigenvalues --- 0.24036 0.24290 0.24661 0.24779 0.25018 Eigenvalues --- 0.25125 0.25535 0.25858 0.26033 0.28261 Eigenvalues --- 0.29539 0.30095 0.30459 0.30981 0.32474 Eigenvalues --- 0.33237 0.34041 0.34414 0.34843 0.35014 Eigenvalues --- 0.35158 0.35204 0.35291 0.35391 0.35418 Eigenvalues --- 0.35447 0.35474 0.35625 0.35705 0.35792 Eigenvalues --- 0.36005 0.36223 0.36906 0.40672 0.42211 Eigenvalues --- 0.42425 0.42616 0.44231 0.45842 0.46643 Eigenvalues --- 0.46832 0.47933 0.48364 0.49100 0.50498 Eigenvalues --- 0.51287 0.51421 0.52036 0.52742 0.53523 Eigenvalues --- 0.55032 0.56215 0.56862 0.58200 0.61259 Eigenvalues --- 0.64732 0.68179 1.28582 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 144 143 142 141 140 139 138 137 136 135 RFO step: Lambda=-7.48971838D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.55411 0.44589 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002381 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29304 -0.00000 -0.00000 -0.00000 -0.00000 3.29304 R2 3.24018 -0.00000 0.00000 -0.00000 0.00000 3.24018 R3 2.53678 -0.00000 0.00000 0.00000 0.00000 2.53678 R4 2.55221 -0.00000 0.00000 -0.00000 0.00000 2.55221 R5 1.84800 0.00000 0.00000 0.00000 0.00000 1.84800 R6 2.60080 -0.00000 -0.00000 0.00000 -0.00000 2.60080 R7 2.55997 -0.00000 -0.00000 -0.00000 -0.00000 2.55997 R8 2.49910 -0.00000 -0.00000 -0.00000 -0.00000 2.49910 R9 2.55995 0.00000 0.00000 -0.00000 0.00000 2.55995 R10 2.49648 -0.00000 0.00000 0.00000 0.00000 2.49648 R11 2.53354 0.00000 0.00000 -0.00000 0.00000 2.53354 R12 2.74557 0.00000 -0.00000 0.00000 -0.00000 2.74557 R13 2.45942 -0.00000 -0.00000 -0.00000 -0.00000 2.45942 R14 2.60205 0.00000 0.00000 -0.00000 0.00000 2.60205 R15 2.19169 -0.00000 -0.00000 0.00000 -0.00000 2.19169 R16 2.04129 0.00000 0.00000 0.00000 0.00000 2.04129 R17 2.04008 0.00000 0.00000 0.00000 0.00000 2.04008 R18 2.86815 0.00000 0.00000 -0.00000 0.00000 2.86815 R19 2.05300 0.00000 -0.00000 0.00000 -0.00000 2.05300 R20 2.06547 0.00000 0.00000 0.00000 0.00000 2.06547 R21 2.96815 0.00000 0.00000 -0.00000 0.00000 2.96816 R22 2.77704 -0.00000 -0.00000 0.00000 -0.00000 2.77703 R23 2.79643 0.00000 -0.00000 0.00000 -0.00000 2.79643 R24 2.77796 0.00000 -0.00000 0.00000 -0.00000 2.77796 R25 2.99341 -0.00000 -0.00000 -0.00000 -0.00000 2.99341 R26 2.54433 0.00000 0.00000 -0.00000 0.00000 2.54433 R27 2.04475 0.00000 0.00000 0.00000 0.00000 2.04475 R28 2.73856 -0.00000 -0.00000 0.00000 -0.00000 2.73856 R29 2.55135 0.00000 0.00000 -0.00000 0.00000 2.55135 R30 2.05689 0.00000 0.00000 0.00000 0.00000 2.05689 R31 2.52421 -0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00000 0.00000 1.79398 A4 1.79334 0.00000 0.00000 0.00000 0.00000 1.79334 A5 1.90975 -0.00000 -0.00000 -0.00000 -0.00000 1.90975 A6 2.09552 0.00000 -0.00000 0.00000 0.00000 2.09552 A7 2.27767 -0.00000 0.00000 -0.00000 0.00000 2.27767 A8 1.94989 0.00000 -0.00000 -0.00000 -0.00000 1.94989 A9 2.00092 -0.00000 -0.00000 -0.00000 -0.00000 2.00092 A10 2.15845 0.00000 -0.00000 0.00000 -0.00000 2.15845 A11 2.12382 0.00000 0.00000 0.00000 0.00000 2.12382 A12 1.92676 0.00000 -0.00000 0.00000 -0.00000 1.92676 A13 2.21229 -0.00000 -0.00000 -0.00000 -0.00000 2.21229 A14 2.14413 0.00000 0.00000 -0.00000 0.00000 2.14413 A15 1.92572 0.00000 0.00000 0.00000 0.00000 1.92572 A16 1.88882 -0.00000 0.00000 -0.00000 0.00000 1.88882 A17 1.90501 -0.00000 -0.00000 0.00000 -0.00000 1.90501 A18 1.96050 -0.00000 -0.00000 -0.00000 -0.00000 1.96050 A19 1.87661 -0.00000 -0.00000 -0.00000 -0.00000 1.87661 A20 1.90664 0.00000 0.00000 -0.00000 -0.00000 1.90664 A21 1.97503 0.00000 0.00000 0.00000 0.00000 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D109 0.00090 0.00000 0.00000 -0.00000 0.00000 0.00090 D110 3.14146 0.00000 0.00000 0.00000 0.00000 3.14146 D111 -3.13897 0.00000 0.00000 0.00000 0.00000 -3.13897 D112 0.00159 -0.00000 0.00000 0.00000 0.00000 0.00159 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000119 0.000006 NO RMS Displacement 0.000024 0.000004 NO Predicted change in Energy=-2.219114D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.698629 5.255616 7.297031 2 9 0 -1.098345 8.020861 3.889221 3 9 0 3.916394 9.708279 4.006347 4 8 0 3.114789 5.639114 4.848445 5 1 0 3.293427 5.419489 3.912403 6 7 0 5.245570 7.458532 0.932356 7 7 0 4.379170 6.034006 2.446615 8 7 0 4.970322 7.082087 3.068861 9 7 0 2.057545 7.509882 8.469823 10 7 0 -0.507693 9.397693 15.390489 11 6 0 4.568134 6.309407 1.168452 12 6 0 5.475831 7.918195 2.150801 13 6 0 4.955344 7.170364 4.518993 14 6 0 3.553388 6.928332 5.047697 15 6 0 2.441475 8.032682 4.942332 16 6 0 1.081356 7.560689 4.600094 17 6 0 0.136000 8.437677 4.212812 18 6 0 0.376372 9.857396 4.376357 19 6 0 1.664951 10.258633 4.339084 20 6 0 2.680453 9.398547 4.454180 21 6 0 3.101076 7.551031 6.299582 22 6 0 2.320459 6.882261 7.360415 23 6 0 1.044212 5.475814 8.866493 24 6 0 1.333871 6.725485 9.339876 25 6 0 0.939465 7.282818 10.648347 26 6 0 0.403374 6.470798 11.655537 27 6 0 0.027327 7.009768 12.875253 28 6 0 0.189755 8.380486 13.107045 29 6 0 0.730891 9.201242 12.111668 30 6 0 1.101397 8.651349 10.894501 31 6 0 -0.195962 8.943281 14.369974 32 1 0 4.204422 5.657428 0.387763 33 1 0 5.989660 8.831481 2.410312 34 1 0 0.851258 6.506408 4.679745 35 1 0 -0.454246 10.488453 4.687130 36 1 0 3.741211 8.326389 6.707727 37 1 0 0.481631 4.685473 9.341285 38 1 0 0.286124 5.404489 11.497218 39 1 0 -0.385548 6.374026 13.650073 40 1 0 0.857289 10.262449 12.293549 41 1 0 1.521003 9.280570 10.118847 42 1 0 5.341383 8.145048 4.803996 43 1 0 5.601835 6.391966 4.932271 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.204115 0.000000 3 F 5.964335 5.292326 0.000000 4 O 2.854497 4.933896 4.231997 0.000000 5 H 3.745123 5.104443 4.334816 0.977917 0.000000 6 N 7.612012 7.021718 4.034537 4.815212 4.104782 7 N 5.596224 6.002657 4.018359 2.742880 1.924838 8 N 5.649548 6.195403 2.981028 2.948236 2.507543 9 N 2.566316 5.585934 5.311392 4.210928 5.164032 10 N 9.355678 11.598435 12.217516 11.763671 12.728750 11 C 6.848651 6.514649 4.475572 4.012961 3.153743 12 C 6.916666 6.800915 3.013187 4.248060 3.756282 13 C 4.689344 6.145496 2.789845 2.416797 2.489072 14 C 3.361192 4.916737 2.990701 1.376282 1.906063 15 C 3.715982 3.693171 2.420554 2.488238 2.935192 16 C 3.601091 2.338417 3.605845 2.808733 3.154508 17 C 4.698906 1.342407 3.993549 4.136322 4.378247 18 C 5.608483 2.405194 3.562429 5.051306 5.330993 19 C 5.812122 3.584105 2.341495 4.868412 5.123603 20 C 5.119537 4.061591 1.350569 3.804921 4.062285 21 C 2.868918 4.864743 3.252291 2.400294 3.206103 22 C 1.742603 5.003381 4.667243 2.913137 3.869775 23 C 1.714631 5.986739 7.055792 4.523125 5.441061 24 C 2.542987 6.107644 6.634231 4.952254 5.916329 25 C 3.989637 7.098110 7.672102 6.408796 7.374692 26 C 4.706477 8.060616 9.018465 7.374277 8.331493 27 C 6.081683 9.112531 10.053074 8.708660 9.671043 28 C 6.767406 9.314334 9.923386 9.180164 10.146021 29 C 6.299620 8.505765 8.723575 8.433631 9.385958 30 C 4.982919 7.369554 7.515849 7.048553 7.999976 31 C 8.198468 10.559893 11.175932 10.608398 11.573839 32 H 7.360600 6.779776 5.439348 4.591876 3.648234 33 H 7.421575 7.285883 2.759445 4.939695 4.600830 34 H 3.022036 2.592189 4.483358 2.429862 2.781079 35 H 6.231295 2.672178 4.491618 6.023298 6.351350 36 H 3.734845 5.608799 3.039369 3.327278 4.057636 37 H 2.446451 6.583778 8.092450 5.294200 6.157738 38 H 4.433837 8.163564 9.370946 7.229286 8.159260 39 H 6.779069 9.924434 11.073636 9.500585 10.453144 40 H 7.123301 8.915265 8.851155 9.049922 9.981615 41 H 4.918785 6.874307 6.579019 6.601325 7.521262 42 H 5.275764 6.505562 2.260648 3.352521 3.523880 43 H 4.703020 6.973784 3.833533 2.599849 2.704549 6 7 8 9 10 6 N 0.000000 7 N 2.252311 0.000000 8 N 2.186807 1.354668 0.000000 9 N 8.184103 6.621721 6.151233 0.000000 10 N 15.681134 14.238669 13.681856 7.618391 0.000000 11 C 1.354677 1.321081 2.090537 7.813720 15.413236 12 C 1.322467 2.200077 1.340690 7.195932 14.604137 13 C 3.609881 2.432702 1.452894 4.911371 12.369122 14 C 4.481141 2.871822 2.438675 3.779774 11.382594 15 C 4.926713 3.738713 3.287642 3.586629 10.941884 16 C 5.550083 4.224194 4.206875 3.991282 11.060392 17 C 6.150432 5.186673 5.149458 4.761857 11.237278 18 C 6.428435 5.862134 5.524153 5.009354 11.059113 19 C 5.680422 5.366182 4.757036 4.977224 11.295802 20 C 4.769353 4.270374 3.539576 4.481122 11.391537 21 C 5.780531 4.333619 3.761855 2.408442 9.953790 22 C 7.085782 5.394744 5.047687 1.301468 8.877382 23 C 9.194189 7.255918 7.183800 2.306864 7.768659 24 C 9.301889 7.567631 7.257863 1.376944 6.866000 25 C 10.628919 8.981065 8.587009 2.459193 5.390256 26 C 11.807163 10.040019 9.744829 3.736944 4.831834 27 C 13.040868 11.342273 10.981975 4.876445 3.509251 28 C 13.214928 11.691961 11.193963 5.074487 2.595237 29 C 12.181806 10.805304 10.209602 4.228918 3.510462 30 C 10.855474 9.431917 8.869714 2.845388 4.833229 31 C 14.573412 13.098176 12.564621 6.476474 1.159791 32 H 2.150476 2.100290 3.131220 8.565066 16.164015 33 H 2.150119 3.228136 2.129111 7.343421 14.526568 34 H 5.853157 4.201928 4.460162 4.102046 11.177043 35 H 7.467707 6.944345 6.606668 5.430446 10.758927 36 H 6.030853 4.880480 4.037369 2.570291 9.725802 37 H 10.054604 8.034041 8.076844 3.349663 7.731536 38 H 11.850381 9.953027 9.787403 4.090934 5.633239 39 H 13.950842 12.179312 11.880604 5.838995 3.490920 40 H 12.497827 11.280314 10.588986 4.861905 3.493138 41 H 10.078881 8.807522 8.150671 2.478405 5.649737 42 H 3.933203 3.307506 2.068397 4.962389 12.159548 43 H 4.154974 2.793121 2.085035 5.130887 12.479385 11 12 13 14 15 11 C 0.000000 12 C 2.092157 0.000000 13 C 3.480992 2.537418 0.000000 14 C 4.057255 3.614917 1.517758 0.000000 15 C 4.662031 4.124690 2.691161 1.570681 0.000000 16 C 5.049703 5.043636 3.894447 2.590592 1.479807 17 C 5.782861 5.747656 4.992585 3.828014 2.451823 18 C 6.360013 5.892206 5.311071 4.373048 2.813283 19 C 5.837617 4.978860 4.516244 3.893486 2.433466 20 C 4.888981 3.912945 3.184985 2.686306 1.470031 21 C 5.479269 4.794441 2.598792 1.469543 1.584042 22 C 6.612157 6.178156 3.885782 2.621240 2.680529 23 C 8.507216 8.408626 6.088448 4.794681 4.887632 24 C 8.798054 8.382195 6.045982 4.836342 4.719528 25 C 10.197215 9.653529 7.328637 6.190762 5.947852 26 C 11.284956 10.870363 8.493532 7.334540 7.187521 27 C 12.576114 12.063387 9.702486 8.585475 8.354980 28 C 12.883695 12.173562 9.895953 8.853015 8.476659 29 C 11.951616 11.107635 8.922959 7.939288 7.462641 30 C 10.587681 9.804361 7.595613 6.570096 6.132444 31 C 14.279849 13.510301 11.257043 10.248048 9.831871 32 H 1.080203 3.136216 4.463174 4.873810 5.430830 33 H 3.150208 1.079563 2.876744 4.063644 4.431571 34 H 5.116948 5.456682 4.160553 2.759513 2.219742 35 H 7.420905 6.942983 6.348358 5.372671 3.805410 36 H 5.952780 4.892965 2.757004 2.178426 2.211831 37 H 9.280725 9.332501 7.031592 5.735939 5.864774 38 H 11.217750 10.982136 8.579951 7.388737 7.383730 39 H 13.428850 12.998980 10.608294 9.477518 9.304190 40 H 12.375973 11.388670 9.316586 8.419481 7.843589 41 H 9.910721 8.999250 6.899713 5.948124 5.403776 42 H 4.145440 2.666268 1.086398 2.176399 2.905379 43 H 3.904060 3.175189 1.093001 2.120648 3.560888 16 17 18 19 20 16 C 0.000000 17 C 1.346399 0.000000 18 C 2.412866 1.449183 0.000000 19 C 2.772654 2.381075 1.350117 0.000000 20 C 2.440517 2.730526 2.350615 1.335755 0.000000 21 C 2.639626 3.732616 4.054889 3.638285 2.644948 22 C 3.100809 4.135043 4.640636 4.577993 3.861022 23 C 4.748710 5.590547 6.309167 6.614990 6.126469 24 C 4.819426 5.536540 5.946612 6.131938 5.729622 25 C 6.056296 6.587516 6.803189 7.013459 6.773113 26 C 7.171248 7.702873 8.028464 8.334852 8.100392 27 C 8.360189 8.780012 8.970064 9.279176 9.146574 28 C 8.592744 8.894579 8.856692 9.087397 9.061573 29 C 7.696622 7.957943 7.771181 7.899595 7.904230 30 C 6.388232 6.754452 6.668314 6.773068 6.673040 31 C 9.949556 10.175155 10.051644 10.286491 10.334602 32 H 5.578501 6.238016 6.942808 6.575176 5.731858 33 H 5.522817 6.137542 6.035465 4.945709 3.930625 34 H 1.082034 2.111733 3.398041 3.854522 3.429475 35 H 3.307181 2.186105 1.088457 2.159849 3.326936 36 H 3.478972 4.385719 4.370516 3.695253 2.711679 37 H 5.577224 6.363939 7.170103 7.581713 7.136643 38 H 7.269933 7.892106 8.399000 8.758012 8.443323 39 H 9.244572 9.674325 9.935603 10.295107 10.154434 40 H 8.157142 8.315549 7.942120 7.995364 8.094811 41 H 5.797234 6.124537 5.883800 5.863701 5.783312 42 H 4.304751 5.247012 5.269378 4.266091 2.962124 43 H 4.680918 5.880298 6.294737 5.549958 4.219309 21 22 23 24 25 21 C 0.000000 22 C 1.477153 0.000000 23 C 3.889246 2.423875 0.000000 24 C 3.612191 2.217251 1.367359 0.000000 25 C 4.863770 3.588606 2.539929 1.475897 0.000000 26 C 6.093500 4.721503 3.029758 2.508580 1.400429 27 C 7.278760 5.973956 4.411035 3.779784 2.421913 28 C 7.450190 6.309385 5.210519 4.270784 2.795020 29 C 6.490094 5.520761 4.950571 3.765075 2.421810 30 C 5.130565 4.135886 3.768303 2.485931 1.399889 31 C 8.828365 7.727490 6.621908 5.706215 4.230465 32 H 6.304975 7.325804 9.050346 9.461561 10.889510 33 H 5.010978 6.462663 8.797740 8.609904 9.786116 34 H 2.962565 3.079904 4.316041 4.690174 6.019535 35 H 4.885567 5.277316 6.696193 6.245425 6.910473 36 H 1.085143 2.128390 4.478822 3.909781 4.946444 37 H 4.932024 3.482960 1.080076 2.210874 2.943506 38 H 6.288642 4.841020 2.738705 2.738053 2.162304 39 H 8.220195 6.865900 5.072834 4.653786 3.404691 40 H 6.950827 6.156488 5.889951 4.632647 3.404650 41 H 4.480482 3.741652 4.033842 2.677736 2.146991 42 H 2.758371 4.154020 6.488016 6.216873 7.367276 43 H 3.076812 4.111411 6.090104 6.144407 7.429997 26 27 28 29 30 26 C 0.000000 27 C 1.385499 0.000000 28 C 2.408199 1.399635 0.000000 29 C 2.787589 2.425000 1.399015 0.000000 30 C 2.412719 2.787793 2.408279 1.386057 0.000000 31 C 3.720289 2.454083 1.435446 2.454698 3.721193 32 H 11.919407 13.236856 13.612962 12.730829 11.357107 33 H 11.056835 12.181258 12.176305 11.041182 9.793316 34 H 6.990246 8.252187 8.658472 7.906333 6.579250 35 H 8.089238 8.909462 8.703633 7.627924 6.657810 36 H 6.250216 7.318798 7.318951 6.247398 4.960171 37 H 2.923914 4.254136 5.283869 5.303709 4.304040 38 H 1.084356 2.131403 3.384877 3.871783 3.401476 39 H 2.147077 1.083965 2.156788 3.406798 3.871741 40 H 3.871655 3.406926 2.156191 1.084074 2.147689 41 H 3.391951 3.871096 3.392890 2.145205 1.083341 42 H 8.609916 9.730017 9.774217 8.704840 7.438284 43 H 8.498972 9.723569 10.003588 9.119313 7.804290 31 32 33 34 35 31 C 0.000000 32 H 15.022065 0.000000 33 H 13.465064 4.165620 0.000000 34 H 10.046669 5.512312 6.079430 0.000000 35 H 9.808758 7.970354 7.032310 4.190594 0.000000 36 H 8.636661 6.876035 4.876312 3.972011 5.134120 37 H 6.623880 9.745225 9.775794 5.018205 7.497440 38 H 4.583469 11.782913 11.262614 6.929037 8.530659 39 H 2.674934 14.052410 13.153501 9.056158 9.862433 40 H 2.676019 13.196865 11.227969 8.489870 7.721969 41 H 4.597153 10.724826 8.921440 6.142342 5.904586 42 H 11.081845 5.194617 2.573166 4.781401 6.252561 43 H 11.366350 4.810910 3.530144 4.758661 7.315560 36 37 38 39 40 36 H 0.000000 37 H 5.551284 0.000000 38 H 6.588957 2.281065 0.000000 39 H 8.308913 4.708383 2.454777 0.000000 40 H 6.577746 6.321364 4.955819 4.301701 0.000000 41 H 4.180374 4.774915 4.295211 4.955047 2.476677 42 H 2.493516 7.494853 8.824144 10.685847 8.982421 43 H 3.218099 6.969075 8.504730 10.575876 9.574956 41 42 43 41 H 0.000000 42 H 6.643218 0.000000 43 H 7.204013 1.776959 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3249912 0.0642611 0.0618947 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.0081503411 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2862.9740292750 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ 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-94797.chk" B after Tr= 0.000006 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= 36561243. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1520. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 1876 1314. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 1091. Iteration 1 A^-1*A deviation from orthogonality is 2.39D-15 for 2506 1732. Error on total polarization charges = 0.00838 SCF Done: E(RwB97XD) = -1754.31092692 A.U. after 3 cycles NFock= 3 Conv=0.85D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001503 -0.000000284 0.000000053 2 9 -0.000000187 -0.000002450 -0.000000199 3 9 -0.000001272 0.000001098 -0.000000054 4 8 0.000001445 0.000000556 0.000000184 5 1 0.000001654 0.000000622 0.000000141 6 7 0.000000401 0.000001786 0.000000166 7 7 0.000001234 0.000001303 0.000000165 8 7 0.000000505 0.000001771 0.000000154 9 7 0.000000103 -0.000000069 0.000000099 10 7 -0.000001518 -0.000001469 -0.000000296 11 6 0.000001171 0.000001341 0.000000155 12 6 -0.000000045 0.000002094 0.000000106 13 6 0.000000340 0.000001797 0.000000148 14 6 0.000000581 0.000000972 0.000000079 15 6 -0.000000291 -0.000000080 0.000000026 16 6 0.000000118 -0.000000861 -0.000000061 17 6 -0.000000404 -0.000001533 -0.000000129 18 6 -0.000001497 -0.000001356 -0.000000196 19 6 -0.000001867 -0.000000510 -0.000000154 20 6 -0.000001150 0.000000229 -0.000000032 21 6 0.000000040 0.000000626 0.000000018 22 6 0.000000453 0.000000162 0.000000046 23 6 0.000001347 -0.000000656 0.000000067 24 6 0.000000507 -0.000000404 0.000000004 25 6 0.000000039 -0.000000670 -0.000000034 26 6 0.000000527 -0.000000938 -0.000000086 27 6 0.000000087 -0.000001383 -0.000000151 28 6 -0.000000745 -0.000001094 -0.000000262 29 6 -0.000001175 -0.000000632 -0.000000280 30 6 -0.000000860 -0.000000578 -0.000000117 31 6 -0.000001451 -0.000001036 0.000000239 32 1 0.000001647 0.000001058 0.000000194 33 1 -0.000000679 0.000002422 0.000000093 34 1 0.000000861 -0.000001020 -0.000000022 35 1 -0.000001896 -0.000001963 -0.000000260 36 1 -0.000000507 0.000001103 0.000000027 37 1 0.000001913 -0.000001033 0.000000075 38 1 0.000001248 -0.000001028 0.000000023 39 1 0.000000484 -0.000001404 -0.000000023 40 1 -0.000002017 -0.000000604 -0.000000139 41 1 -0.000001270 -0.000000288 -0.000000078 42 1 -0.000000291 0.000002106 0.000000104 43 1 0.000000918 0.000002295 0.000000206 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002450 RMS 0.000000959 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000444 RMS 0.000000119 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= 4.55D-13 DEPred=-2.22D-11 R=-2.05D-02 Trust test=-2.05D-02 RLast= 7.54D-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 -1 0 0 ITU= -1 -1 0 -1 -1 0 -1 -1 0 0 -1 0 0 -1 -1 0 -1 -1 0 -1 ITU= 0 0 0 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 -1 -1 0 0 0 -1 ITU= -1 0 -1 -1 0 0 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 -1 0 0 ITU= 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 Eigenvalues --- 0.00221 0.00268 0.00364 0.00982 0.01164 Eigenvalues --- 0.01276 0.01558 0.01590 0.01688 0.01818 Eigenvalues --- 0.01867 0.01975 0.01990 0.02057 0.02102 Eigenvalues --- 0.02117 0.02144 0.02158 0.02165 0.02198 Eigenvalues --- 0.02212 0.02226 0.02257 0.02274 0.02391 Eigenvalues --- 0.02466 0.02530 0.02553 0.02601 0.02808 Eigenvalues --- 0.03241 0.03550 0.05079 0.05411 0.05500 Eigenvalues --- 0.05827 0.06322 0.06630 0.07126 0.07309 Eigenvalues --- 0.07927 0.08263 0.09242 0.10426 0.12347 Eigenvalues --- 0.13162 0.15153 0.15855 0.15914 0.15969 Eigenvalues --- 0.15994 0.16002 0.16010 0.16038 0.16131 Eigenvalues --- 0.16734 0.17801 0.19288 0.20636 0.20838 Eigenvalues --- 0.22017 0.22683 0.22863 0.22987 0.23846 Eigenvalues --- 0.24036 0.24290 0.24661 0.24779 0.25018 Eigenvalues --- 0.25125 0.25535 0.25858 0.26033 0.28261 Eigenvalues --- 0.29539 0.30095 0.30459 0.30981 0.32474 Eigenvalues --- 0.33237 0.34041 0.34414 0.34843 0.35014 Eigenvalues --- 0.35158 0.35204 0.35291 0.35391 0.35418 Eigenvalues --- 0.35447 0.35474 0.35625 0.35705 0.35792 Eigenvalues --- 0.36005 0.36223 0.36906 0.40672 0.42211 Eigenvalues --- 0.42425 0.42616 0.44231 0.45842 0.46643 Eigenvalues --- 0.46832 0.47933 0.48364 0.49100 0.50498 Eigenvalues --- 0.51287 0.51421 0.52036 0.52742 0.53523 Eigenvalues --- 0.55032 0.56215 0.56862 0.58200 0.61259 Eigenvalues --- 0.64732 0.68179 1.28582 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 145 144 143 142 141 140 139 138 137 136 RFO step: Lambda=-3.51060652D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.27128 0.72872 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002286 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29304 0.00000 0.00000 -0.00000 -0.00000 3.29304 R2 3.24018 0.00000 -0.00000 0.00000 0.00000 3.24018 R3 2.53678 0.00000 -0.00000 0.00000 -0.00000 2.53678 R4 2.55221 0.00000 -0.00000 0.00000 -0.00000 2.55221 R5 1.84800 0.00000 -0.00000 0.00000 0.00000 1.84800 R6 2.60080 -0.00000 0.00000 -0.00000 0.00000 2.60080 R7 2.55997 -0.00000 0.00000 -0.00000 -0.00000 2.55997 R8 2.49910 -0.00000 0.00000 -0.00000 -0.00000 2.49910 R9 2.55995 0.00000 -0.00000 0.00000 0.00000 2.55995 R10 2.49648 -0.00000 -0.00000 0.00000 0.00000 2.49648 R11 2.53354 0.00000 -0.00000 0.00000 0.00000 2.53354 R12 2.74557 0.00000 0.00000 -0.00000 -0.00000 2.74557 R13 2.45942 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0.00000 0.00000 2.52421 R32 2.79141 -0.00000 -0.00000 0.00000 -0.00000 2.79141 R33 2.05062 0.00000 -0.00000 0.00000 -0.00000 2.05062 R34 2.58393 0.00000 0.00000 -0.00000 0.00000 2.58393 R35 2.04105 -0.00000 -0.00000 0.00000 -0.00000 2.04105 R36 2.78904 -0.00000 0.00000 -0.00000 0.00000 2.78904 R37 2.64643 -0.00000 0.00000 -0.00000 0.00000 2.64643 R38 2.64541 0.00000 0.00000 0.00000 0.00000 2.64541 R39 2.61821 0.00000 0.00000 -0.00000 -0.00000 2.61821 R40 2.04914 -0.00000 -0.00000 0.00000 -0.00000 2.04914 R41 2.64493 0.00000 0.00000 0.00000 0.00000 2.64493 R42 2.04840 0.00000 -0.00000 0.00000 0.00000 2.04840 R43 2.64376 0.00000 0.00000 0.00000 0.00000 2.64376 R44 2.71260 0.00000 -0.00000 0.00000 0.00000 2.71260 R45 2.61927 -0.00000 0.00000 -0.00000 -0.00000 2.61927 R46 2.04860 0.00000 -0.00000 0.00000 0.00000 2.04860 R47 2.04722 -0.00000 -0.00000 -0.00000 -0.00000 2.04722 A1 1.55382 -0.00000 0.00000 0.00000 0.00000 1.55382 A2 1.86579 -0.00000 -0.00000 0.00000 -0.00000 1.86579 A3 1.79398 0.00000 -0.00000 0.00000 0.00000 1.79398 A4 1.79334 0.00000 -0.00000 0.00000 -0.00000 1.79334 A5 1.90975 -0.00000 0.00000 -0.00000 0.00000 1.90975 A6 2.09552 0.00000 -0.00000 -0.00000 -0.00000 2.09552 A7 2.27767 0.00000 -0.00000 0.00000 0.00000 2.27767 A8 1.94989 0.00000 0.00000 0.00000 0.00000 1.94989 A9 2.00092 -0.00000 0.00000 -0.00000 -0.00000 2.00092 A10 2.15845 0.00000 0.00000 0.00000 0.00000 2.15845 A11 2.12382 -0.00000 -0.00000 0.00000 -0.00000 2.12382 A12 1.92676 -0.00000 0.00000 -0.00000 -0.00000 1.92676 A13 2.21229 -0.00000 0.00000 -0.00000 -0.00000 2.21229 A14 2.14413 0.00000 -0.00000 0.00000 0.00000 2.14413 A15 1.92572 0.00000 -0.00000 0.00000 -0.00000 1.92572 A16 1.88882 -0.00000 -0.00000 0.00000 0.00000 1.88882 A17 1.90501 -0.00000 0.00000 -0.00000 0.00000 1.90501 A18 1.96050 -0.00000 0.00000 0.00000 0.00000 1.96050 A19 1.87661 -0.00000 0.00000 -0.00000 -0.00000 1.87661 A20 1.90664 0.00000 0.00000 -0.00000 0.00000 1.90664 A21 1.97503 0.00000 -0.00000 -0.00000 -0.00000 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0.00000 2.11876 A59 2.08765 -0.00000 -0.00000 0.00000 -0.00000 2.08765 A60 2.07678 0.00000 -0.00000 0.00000 -0.00000 2.07678 A61 2.10771 0.00000 0.00000 0.00000 0.00000 2.10771 A62 2.10200 0.00000 0.00000 -0.00000 0.00000 2.10200 A63 2.07341 -0.00000 -0.00000 0.00000 -0.00000 2.07341 A64 2.08894 -0.00000 -0.00000 0.00000 0.00000 2.08894 A65 2.09960 0.00000 -0.00000 0.00000 0.00000 2.09960 A66 2.09463 -0.00000 0.00000 -0.00000 -0.00000 2.09463 A67 2.09625 -0.00000 0.00000 -0.00000 -0.00000 2.09625 A68 2.09265 0.00000 0.00000 0.00000 0.00000 2.09265 A69 2.09428 0.00000 -0.00000 0.00000 -0.00000 2.09428 A70 2.08913 -0.00000 -0.00000 0.00000 0.00000 2.08913 A71 2.09442 -0.00000 0.00000 -0.00000 -0.00000 2.09442 A72 2.09963 0.00000 -0.00000 0.00000 -0.00000 2.09963 A73 2.10754 0.00000 0.00000 -0.00000 0.00000 2.10754 A74 2.07912 -0.00000 0.00000 0.00000 0.00000 2.07912 A75 2.09653 -0.00000 -0.00000 0.00000 -0.00000 2.09653 A76 3.14130 0.00000 0.00000 -0.00000 0.00000 3.14130 A77 3.14161 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0.00000 -0.90392 D37 2.88488 -0.00000 0.00000 0.00000 0.00000 2.88488 D38 1.57949 -0.00000 0.00000 0.00000 0.00000 1.57950 D39 -0.03446 0.00000 -0.00000 -0.00000 -0.00000 -0.03446 D40 -2.58445 0.00000 -0.00000 0.00000 -0.00000 -2.58445 D41 2.44868 0.00000 -0.00000 -0.00000 -0.00000 2.44867 D42 -0.10131 0.00000 -0.00001 0.00000 -0.00000 -0.10131 D43 0.07858 -0.00000 0.00000 0.00000 0.00000 0.07858 D44 2.67211 -0.00000 0.00000 0.00000 0.00000 2.67211 D45 -2.39380 -0.00000 0.00000 0.00000 0.00000 -2.39380 D46 0.19973 -0.00000 0.00000 -0.00000 0.00000 0.19973 D47 -2.89632 0.00000 -0.00001 0.00001 0.00000 -2.89632 D48 0.26216 -0.00000 -0.00001 0.00001 0.00000 0.26216 D49 -0.27479 -0.00000 -0.00000 0.00000 0.00000 -0.27479 D50 2.88370 -0.00000 -0.00000 0.00000 0.00000 2.88370 D51 2.28131 0.00000 -0.00001 0.00001 0.00000 2.28131 D52 -0.84339 -0.00000 -0.00001 0.00001 0.00000 -0.84339 D53 0.05888 0.00000 0.00001 -0.00001 -0.00000 0.05888 D54 3.08811 -0.00000 0.00001 -0.00001 -0.00000 3.08811 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0.02182 D91 0.00884 0.00000 -0.00000 -0.00000 -0.00000 0.00884 D92 -3.12024 -0.00000 -0.00000 0.00000 -0.00000 -3.12024 D93 3.13425 0.00000 0.00000 0.00000 0.00000 3.13425 D94 -0.00632 0.00000 0.00000 0.00000 0.00000 -0.00632 D95 -0.00689 0.00000 0.00000 0.00000 0.00000 -0.00689 D96 3.13573 -0.00000 0.00000 -0.00000 0.00000 3.13573 D97 -0.00478 -0.00000 -0.00000 0.00000 0.00000 -0.00478 D98 -3.14010 -0.00000 -0.00000 0.00000 -0.00000 -3.14010 D99 3.12451 -0.00000 0.00000 -0.00000 0.00000 3.12451 D100 -0.01082 0.00000 0.00000 -0.00000 0.00000 -0.01082 D101 -0.00135 0.00000 0.00000 0.00000 0.00000 -0.00135 D102 -3.13954 0.00000 0.00000 0.00000 0.00000 -3.13954 D103 3.13399 0.00000 0.00000 -0.00000 0.00000 3.13399 D104 -0.00420 0.00000 0.00000 0.00000 0.00000 -0.00420 D105 0.00328 0.00000 0.00000 -0.00000 -0.00000 0.00328 D106 -3.14003 0.00000 0.00000 -0.00000 -0.00000 -3.14003 D107 3.14146 -0.00000 0.00000 -0.00000 -0.00000 3.14146 D108 -0.00185 0.00000 0.00000 -0.00000 -0.00000 -0.00185 D109 0.00090 -0.00000 -0.00000 0.00000 -0.00000 0.00090 D110 3.14146 0.00000 -0.00000 0.00000 -0.00000 3.14146 D111 -3.13897 -0.00000 -0.00000 0.00000 -0.00000 -3.13897 D112 0.00159 0.00000 -0.00000 0.00000 -0.00000 0.00159 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=-5.374662D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.698600 5.255629 7.297022 2 9 0 -1.098345 8.020837 3.889178 3 9 0 3.916384 9.708284 4.006349 4 8 0 3.114792 5.639117 4.848452 5 1 0 3.293436 5.419490 3.912411 6 7 0 5.245581 7.458534 0.932367 7 7 0 4.379186 6.034005 2.446626 8 7 0 4.970328 7.082092 3.068871 9 7 0 2.057538 7.509887 8.469824 10 7 0 -0.507652 9.397681 15.390512 11 6 0 4.568153 6.309404 1.168463 12 6 0 5.475835 7.918201 2.150811 13 6 0 4.955342 7.170373 4.519003 14 6 0 3.553384 6.928338 5.047700 15 6 0 2.441466 8.032681 4.942324 16 6 0 1.081352 7.560680 4.600074 17 6 0 0.135995 8.437661 4.212780 18 6 0 0.376358 9.857382 4.376322 19 6 0 1.664935 10.258627 4.339061 20 6 0 2.680441 9.398546 4.454170 21 6 0 3.101060 7.551039 6.299580 22 6 0 2.320443 6.882269 7.360412 23 6 0 1.044189 5.475825 8.866486 24 6 0 1.333860 6.725491 9.339875 25 6 0 0.939464 7.282820 10.648352 26 6 0 0.403357 6.470801 11.655534 27 6 0 0.027320 7.009768 12.875255 28 6 0 0.189775 8.380481 13.107059 29 6 0 0.730927 9.201235 12.111689 30 6 0 1.101422 8.651345 10.894518 31 6 0 -0.195930 8.943273 14.369993 32 1 0 4.204448 5.657421 0.387774 33 1 0 5.989657 8.831491 2.410322 34 1 0 0.851259 6.506398 4.679726 35 1 0 -0.454267 10.488436 4.687084 36 1 0 3.741188 8.326403 6.707725 37 1 0 0.481604 4.685485 9.341276 38 1 0 0.286085 5.404496 11.497206 39 1 0 -0.385567 6.374028 13.650069 40 1 0 0.857346 10.262438 12.293580 41 1 0 1.521041 9.280565 10.118869 42 1 0 5.341376 8.145059 4.804006 43 1 0 5.601833 6.391979 4.932287 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.204101 0.000000 3 F 5.964330 5.292326 0.000000 4 O 2.854498 4.933894 4.231998 0.000000 5 H 3.745123 5.104438 4.334818 0.977917 0.000000 6 N 7.612010 7.021703 4.034539 4.815212 4.104782 7 N 5.596226 6.002649 4.018364 2.742881 1.924839 8 N 5.649551 6.195396 2.981031 2.948237 2.507543 9 N 2.566316 5.585963 5.311391 4.210927 5.164031 10 N 9.355678 11.598504 12.217517 11.763670 12.728750 11 C 6.848650 6.514637 4.475577 4.012961 3.153744 12 C 6.916667 6.800904 3.013188 4.248060 3.756282 13 C 4.689350 6.145494 2.789846 2.416797 2.489072 14 C 3.361194 4.916737 2.990700 1.376282 1.906063 15 C 3.715975 3.693171 2.420553 2.488238 2.935191 16 C 3.601080 2.338417 3.605846 2.808731 3.154504 17 C 4.698894 1.342407 3.993550 4.136321 4.378243 18 C 5.608470 2.405193 3.562429 5.051305 5.330990 19 C 5.812112 3.584106 2.341495 4.868412 5.123602 20 C 5.119529 4.061590 1.350569 3.804921 4.062285 21 C 2.868918 4.864745 3.252287 2.400293 3.206102 22 C 1.742603 5.003390 4.667240 2.913136 3.869774 23 C 1.714631 5.986746 7.055788 4.523125 5.441061 24 C 2.542986 6.107671 6.634229 4.952254 5.916329 25 C 3.989637 7.098152 7.672101 6.408795 7.374692 26 C 4.706477 8.060645 9.018464 7.374276 8.331492 27 C 6.081682 9.112571 10.053074 8.708659 9.671043 28 C 6.767406 9.314394 9.923387 9.180163 10.146021 29 C 6.299621 8.505837 8.723576 8.433630 9.385959 30 C 4.982919 7.369620 7.515850 7.048552 7.999977 31 C 8.198468 10.559958 11.175933 10.608396 11.573839 32 H 7.360599 6.779762 5.439353 4.591876 3.648235 33 H 7.421576 7.285873 2.759444 4.939694 4.600830 34 H 3.022027 2.592189 4.483359 2.429861 2.781074 35 H 6.231282 2.672178 4.491618 6.023297 6.351347 36 H 3.734847 5.608801 3.039362 3.327277 4.057636 37 H 2.446450 6.583782 8.092445 5.294201 6.157738 38 H 4.433836 8.163576 9.370944 7.229285 8.159259 39 H 6.779069 9.924466 11.073635 9.500583 10.453143 40 H 7.123302 8.915350 8.851158 9.049922 9.981617 41 H 4.918786 6.874383 6.579021 6.601324 7.521264 42 H 5.275770 6.505562 2.260648 3.352521 3.523880 43 H 4.703030 6.973782 3.833533 2.599847 2.704548 6 7 8 9 10 6 N 0.000000 7 N 2.252311 0.000000 8 N 2.186807 1.354668 0.000000 9 N 8.184102 6.621721 6.151231 0.000000 10 N 15.681133 14.238668 13.681851 7.618391 0.000000 11 C 1.354677 1.321081 2.090537 7.813720 15.413238 12 C 1.322467 2.200077 1.340690 7.195929 14.604131 13 C 3.609881 2.432701 1.452894 4.911367 12.369111 14 C 4.481140 2.871823 2.438675 3.779773 11.382593 15 C 4.926709 3.738713 3.287642 3.586638 10.941899 16 C 5.550074 4.224190 4.206871 3.991301 11.060427 17 C 6.150420 5.186668 5.149453 4.761881 11.237331 18 C 6.428425 5.862131 5.524150 5.009377 11.059167 19 C 5.680415 5.366181 4.757035 4.977240 11.295837 20 C 4.769349 4.270375 3.539575 4.481130 11.391554 21 C 5.780529 4.333619 3.761855 2.408441 9.953789 22 C 7.085780 5.394744 5.047687 1.301468 8.877382 23 C 9.194188 7.255920 7.183801 2.306864 7.768660 24 C 9.301888 7.567632 7.257862 1.376944 6.866001 25 C 10.628918 8.981065 8.587006 2.459193 5.390256 26 C 11.807162 10.040019 9.744828 3.736945 4.831834 27 C 13.040867 11.342272 10.981972 4.876446 3.509251 28 C 13.214927 11.691961 11.193959 5.074487 2.595237 29 C 12.181805 10.805304 10.209596 4.228917 3.510462 30 C 10.855473 9.431918 8.869708 2.845386 4.833229 31 C 14.573411 13.098176 12.564616 6.476473 1.159791 32 H 2.150476 2.100290 3.131220 8.565067 16.164021 33 H 2.150119 3.228136 2.129111 7.343417 14.526559 34 H 5.853148 4.201924 4.460158 4.102065 11.177078 35 H 7.467696 6.944341 6.606665 5.430473 10.758994 36 H 6.030851 4.880481 4.037369 2.570286 9.725793 37 H 10.054603 8.034043 8.076845 3.349663 7.731537 38 H 11.850380 9.953027 9.787404 4.090936 5.633239 39 H 13.950840 12.179311 11.880603 5.838996 3.490920 40 H 12.497826 11.280314 10.588978 4.861903 3.493138 41 H 10.078880 8.807523 8.150665 2.478403 5.649737 42 H 3.933203 3.307506 2.068397 4.962384 12.159535 43 H 4.154975 2.793120 2.085035 5.130879 12.479364 11 12 13 14 15 11 C 0.000000 12 C 2.092158 0.000000 13 C 3.480992 2.537418 0.000000 14 C 4.057255 3.614916 1.517758 0.000000 15 C 4.662028 4.124687 2.691161 1.570681 0.000000 16 C 5.049696 5.043629 3.894447 2.590592 1.479807 17 C 5.782851 5.747647 4.992584 3.828014 2.451823 18 C 6.360005 5.892198 5.311071 4.373048 2.813283 19 C 5.837613 4.978854 4.516245 3.893486 2.433467 20 C 4.888980 3.912942 3.184986 2.686306 1.470031 21 C 5.479269 4.794439 2.598793 1.469543 1.584042 22 C 6.612156 6.178155 3.885782 2.621240 2.680531 23 C 8.507217 8.408625 6.088450 4.794682 4.887632 24 C 8.798054 8.382193 6.045979 4.836342 4.719534 25 C 10.197216 9.653526 7.328631 6.190762 5.947861 26 C 11.284956 10.870361 8.493529 7.334540 7.187527 27 C 12.576114 12.063385 9.702481 8.585474 8.354989 28 C 12.883696 12.173557 9.895943 8.853014 8.476673 29 C 11.951619 11.107629 8.922946 7.939286 7.462658 30 C 10.587684 9.804356 7.595601 6.570095 6.132461 31 C 14.279851 13.510296 11.257032 10.248047 9.831886 32 H 1.080203 3.136216 4.463174 4.873810 5.430827 33 H 3.150208 1.079563 2.876744 4.063642 4.431568 34 H 5.116940 5.456675 4.160552 2.759514 2.219742 35 H 7.420896 6.942975 6.348359 5.372672 3.805410 36 H 5.952779 4.892964 2.757005 2.178426 2.211830 37 H 9.280726 9.332501 7.031594 5.735940 5.864773 38 H 11.217749 10.982136 8.579953 7.388738 7.383732 39 H 13.428850 12.998979 10.608291 9.477518 9.304197 40 H 12.375976 11.388663 9.316570 8.419478 7.843610 41 H 9.910724 8.999243 6.899698 5.948121 5.403797 42 H 4.145440 2.666268 1.086398 2.176399 2.905381 43 H 3.904060 3.175190 1.093001 2.120648 3.560889 16 17 18 19 20 16 C 0.000000 17 C 1.346399 0.000000 18 C 2.412866 1.449182 0.000000 19 C 2.772655 2.381076 1.350117 0.000000 20 C 2.440517 2.730526 2.350615 1.335755 0.000000 21 C 2.639628 3.732618 4.054891 3.638285 2.644946 22 C 3.100815 4.135050 4.640642 4.577996 3.861022 23 C 4.748713 5.590552 6.309169 6.614990 6.126467 24 C 4.819442 5.536561 5.946630 6.131949 5.729627 25 C 6.056319 6.587549 6.803220 7.013479 6.773122 26 C 7.171264 7.702896 8.028486 8.334865 8.100398 27 C 8.360209 8.780043 8.970094 9.279195 9.146583 28 C 8.592775 8.894626 8.856738 9.087426 9.061587 29 C 7.696661 7.958000 7.771239 7.899633 7.904248 30 C 6.388268 6.754504 6.668366 6.773102 6.673057 31 C 9.949589 10.175205 10.051694 10.286524 10.334618 32 H 5.578494 6.238005 6.942800 6.575172 5.731857 33 H 5.522811 6.137533 6.035457 4.945703 3.930621 34 H 1.082034 2.111733 3.398041 3.854522 3.429476 35 H 3.307182 2.186104 1.088457 2.159849 3.326936 36 H 3.478973 4.385720 4.370517 3.695252 2.711676 37 H 5.577225 6.363941 7.170102 7.581711 7.136641 38 H 7.269938 7.892115 8.399007 8.758016 8.443325 39 H 9.244588 9.674349 9.935626 10.295122 10.154442 40 H 8.157187 8.315617 7.942190 7.995410 8.094834 41 H 5.797278 6.124600 5.883864 5.863744 5.783333 42 H 4.304752 5.247013 5.269380 4.266094 2.962126 43 H 4.680917 5.880297 6.294737 5.549959 4.219310 21 22 23 24 25 21 C 0.000000 22 C 1.477153 0.000000 23 C 3.889246 2.423875 0.000000 24 C 3.612191 2.217251 1.367359 0.000000 25 C 4.863769 3.588606 2.539930 1.475897 0.000000 26 C 6.093501 4.721504 3.029757 2.508581 1.400429 27 C 7.278760 5.973957 4.411035 3.779784 2.421913 28 C 7.450189 6.309385 5.210519 4.270784 2.795020 29 C 6.490092 5.520761 4.950572 3.765075 2.421810 30 C 5.130563 4.135885 3.768304 2.485931 1.399889 31 C 8.828365 7.727490 6.621909 5.706215 4.230465 32 H 6.304975 7.325804 9.050346 9.461563 10.889513 33 H 5.010976 6.462662 8.797739 8.609901 9.786111 34 H 2.962567 3.079912 4.316047 4.690191 6.019560 35 H 4.885569 5.277323 6.696196 6.245448 6.910511 36 H 1.085143 2.128389 4.478822 3.909778 4.946439 37 H 4.932024 3.482960 1.080076 2.210875 2.943506 38 H 6.288644 4.841021 2.738703 2.738053 2.162304 39 H 8.220195 6.865900 5.072833 4.653786 3.404691 40 H 6.950824 6.156487 5.889952 4.632648 3.404650 41 H 4.480478 3.741651 4.033844 2.677736 2.146991 42 H 2.758372 4.154020 6.488017 6.216870 7.367270 43 H 3.076813 4.111411 6.090106 6.144401 7.429986 26 27 28 29 30 26 C 0.000000 27 C 1.385499 0.000000 28 C 2.408199 1.399635 0.000000 29 C 2.787589 2.425000 1.399015 0.000000 30 C 2.412719 2.787793 2.408279 1.386057 0.000000 31 C 3.720289 2.454083 1.435446 2.454699 3.721193 32 H 11.919408 13.236858 13.612967 12.730835 11.357112 33 H 11.056833 12.181255 12.176298 11.041172 9.793308 34 H 6.990263 8.252208 8.658504 7.906371 6.579286 35 H 8.089264 8.909500 8.703691 7.627997 6.657875 36 H 6.250215 7.318795 7.318943 6.247386 4.960159 37 H 2.923913 4.254136 5.283870 5.303711 4.304042 38 H 1.084356 2.131402 3.384877 3.871783 3.401476 39 H 2.147077 1.083965 2.156788 3.406799 3.871741 40 H 3.871655 3.406926 2.156191 1.084074 2.147689 41 H 3.391951 3.871096 3.392890 2.145205 1.083341 42 H 8.609913 9.730012 9.774206 8.704825 7.438270 43 H 8.498966 9.723559 10.003570 9.119291 7.804270 31 32 33 34 35 31 C 0.000000 32 H 15.022070 0.000000 33 H 13.465056 4.165620 0.000000 34 H 10.046702 5.512304 6.079424 0.000000 35 H 9.808822 7.970345 7.032302 4.190594 0.000000 36 H 8.636653 6.876035 4.876311 3.972013 5.134123 37 H 6.623881 9.745226 9.775794 5.018209 7.497439 38 H 4.583469 11.782912 11.262615 6.929043 8.530669 39 H 2.674934 14.052410 13.153499 9.056175 9.862463 40 H 2.676019 13.196873 11.227957 8.489913 7.722058 41 H 4.597153 10.724833 8.921429 6.142384 5.904666 42 H 11.081832 5.194618 2.573166 4.781402 6.252564 43 H 11.366330 4.810910 3.530146 4.758659 7.315561 36 37 38 39 40 36 H 0.000000 37 H 5.551285 0.000000 38 H 6.588961 2.281061 0.000000 39 H 8.308912 4.708382 2.454777 0.000000 40 H 6.577731 6.321367 4.955819 4.301701 0.000000 41 H 4.180357 4.774918 4.295211 4.955047 2.476677 42 H 2.493518 7.494855 8.824147 10.685844 8.982401 43 H 3.218102 6.969079 8.504732 10.575870 9.574928 41 42 43 41 H 0.000000 42 H 6.643200 0.000000 43 H 7.203987 1.776959 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3249904 0.0642609 0.0618947 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.0075937627 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2862.9734727092 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ 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-94797.chk" B after Tr= -0.000005 -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= 36561243. Iteration 1 A*A^-1 deviation from unit magnitude is 6.22D-15 for 1807. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 1876 1314. Iteration 1 A^-1*A deviation from unit magnitude is 6.88D-15 for 1807. Iteration 1 A^-1*A deviation from orthogonality is 2.32D-15 for 1957 1833. Error on total polarization charges = 0.00838 SCF Done: E(RwB97XD) = -1754.31092692 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 0.000001578 -0.000000364 0.000000123 2 9 -0.000000133 -0.000002426 -0.000000135 3 9 -0.000001387 0.000001035 -0.000000035 4 8 0.000001495 0.000000546 0.000000035 5 1 0.000001634 0.000000599 0.000000232 6 7 0.000000436 0.000001834 0.000000066 7 7 0.000001224 0.000001351 0.000000196 8 7 0.000000564 0.000001722 0.000000132 9 7 -0.000000063 0.000000028 0.000000001 10 7 -0.000001638 -0.000001403 -0.000000229 11 6 0.000001099 0.000001345 0.000000235 12 6 -0.000000103 0.000002055 0.000000169 13 6 0.000000401 0.000001855 0.000000116 14 6 0.000000404 0.000000762 0.000000058 15 6 -0.000000037 0.000000214 -0.000000008 16 6 0.000000060 -0.000000870 -0.000000037 17 6 -0.000000557 -0.000001626 -0.000000174 18 6 -0.000001420 -0.000001297 -0.000000219 19 6 -0.000001753 -0.000000554 -0.000000141 20 6 -0.000001187 0.000000279 -0.000000107 21 6 0.000000131 0.000000648 0.000000067 22 6 0.000000453 0.000000143 0.000000074 23 6 0.000001468 -0.000000659 0.000000054 24 6 0.000000465 -0.000000458 0.000000026 25 6 0.000000066 -0.000000621 -0.000000045 26 6 0.000000610 -0.000000968 -0.000000058 27 6 0.000000151 -0.000001164 -0.000000022 28 6 -0.000000815 -0.000001085 -0.000000192 29 6 -0.000001354 -0.000000671 -0.000000148 30 6 -0.000000918 -0.000000603 -0.000000124 31 6 -0.000001261 -0.000001214 -0.000000081 32 1 0.000001622 0.000001074 0.000000182 33 1 -0.000000677 0.000002424 0.000000102 34 1 0.000000849 -0.000001064 -0.000000003 35 1 -0.000001929 -0.000001954 -0.000000239 36 1 -0.000000490 0.000001082 0.000000049 37 1 0.000001924 -0.000001037 0.000000074 38 1 0.000001329 -0.000001057 0.000000051 39 1 0.000000563 -0.000001411 -0.000000038 40 1 -0.000002106 -0.000000620 -0.000000197 41 1 -0.000001324 -0.000000267 -0.000000125 42 1 -0.000000301 0.000002113 0.000000103 43 1 0.000000927 0.000002285 0.000000215 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002426 RMS 0.000000964 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000086 RMS 0.000000027 Search for a local minimum. Step number 146 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 146 DE= 1.50D-11 DEPred=-5.37D-11 R=-2.79D-01 Trust test=-2.79D-01 RLast= 5.71D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 ITU= 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 0 0 -1 -1 0 -1 -1 0 ITU= -1 0 0 0 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 -1 -1 0 0 0 ITU= -1 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 -1 0 ITU= 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 Eigenvalues --- 0.00221 0.00268 0.00364 0.00982 0.01164 Eigenvalues --- 0.01276 0.01558 0.01590 0.01688 0.01818 Eigenvalues --- 0.01867 0.01975 0.01990 0.02057 0.02102 Eigenvalues --- 0.02117 0.02144 0.02158 0.02165 0.02198 Eigenvalues --- 0.02212 0.02226 0.02257 0.02274 0.02391 Eigenvalues --- 0.02466 0.02530 0.02553 0.02601 0.02808 Eigenvalues --- 0.03241 0.03550 0.05079 0.05411 0.05500 Eigenvalues --- 0.05827 0.06322 0.06630 0.07126 0.07309 Eigenvalues --- 0.07927 0.08263 0.09242 0.10426 0.12347 Eigenvalues --- 0.13162 0.15153 0.15855 0.15914 0.15969 Eigenvalues --- 0.15994 0.16002 0.16010 0.16038 0.16131 Eigenvalues --- 0.16734 0.17801 0.19288 0.20636 0.20838 Eigenvalues --- 0.22017 0.22683 0.22863 0.22987 0.23846 Eigenvalues --- 0.24036 0.24290 0.24661 0.24779 0.25018 Eigenvalues --- 0.25125 0.25535 0.25858 0.26033 0.28261 Eigenvalues --- 0.29539 0.30095 0.30459 0.30981 0.32474 Eigenvalues --- 0.33237 0.34041 0.34414 0.34843 0.35014 Eigenvalues --- 0.35158 0.35204 0.35291 0.35391 0.35418 Eigenvalues --- 0.35447 0.35474 0.35625 0.35705 0.35792 Eigenvalues --- 0.36005 0.36223 0.36906 0.40672 0.42211 Eigenvalues --- 0.42425 0.42616 0.44231 0.45842 0.46643 Eigenvalues --- 0.46832 0.47933 0.48364 0.49100 0.50498 Eigenvalues --- 0.51287 0.51421 0.52036 0.52742 0.53523 Eigenvalues --- 0.55032 0.56215 0.56862 0.58200 0.61259 Eigenvalues --- 0.64732 0.68179 1.28582 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 146 145 144 143 142 141 140 139 138 137 RFO step: Lambda=-1.62389659D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 0.82303 0.17697 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000704 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29304 0.00000 0.00000 0.00000 0.00000 3.29304 R2 3.24018 -0.00000 -0.00000 -0.00000 -0.00000 3.24018 R3 2.53678 -0.00000 0.00000 -0.00000 -0.00000 2.53678 R4 2.55221 -0.00000 0.00000 -0.00000 -0.00000 2.55221 R5 1.84800 -0.00000 -0.00000 -0.00000 -0.00000 1.84800 R6 2.60080 0.00000 -0.00000 0.00000 0.00000 2.60080 R7 2.55997 0.00000 0.00000 0.00000 0.00000 2.55997 R8 2.49910 0.00000 0.00000 0.00000 0.00000 2.49910 R9 2.55995 -0.00000 -0.00000 -0.00000 -0.00000 2.55995 R10 2.49648 -0.00000 -0.00000 -0.00000 -0.00000 2.49648 R11 2.53354 -0.00000 -0.00000 -0.00000 -0.00000 2.53354 R12 2.74557 -0.00000 0.00000 0.00000 0.00000 2.74557 R13 2.45942 0.00000 -0.00000 0.00000 0.00000 2.45942 R14 2.60205 -0.00000 0.00000 -0.00000 -0.00000 2.60205 R15 2.19169 -0.00000 0.00000 -0.00000 -0.00000 2.19169 R16 2.04129 0.00000 0.00000 -0.00000 -0.00000 2.04129 R17 2.04008 -0.00000 0.00000 0.00000 0.00000 2.04008 R18 2.86815 -0.00000 0.00000 -0.00000 0.00000 2.86815 R19 2.05299 0.00000 0.00000 0.00000 0.00000 2.05300 R20 2.06547 0.00000 0.00000 -0.00000 0.00000 2.06547 R21 2.96816 0.00000 -0.00000 -0.00000 -0.00000 2.96816 R22 2.77703 0.00000 0.00000 0.00000 0.00000 2.77703 R23 2.79643 0.00000 0.00000 0.00000 0.00000 2.79643 R24 2.77796 -0.00000 -0.00000 0.00000 0.00000 2.77796 R25 2.99341 -0.00000 -0.00000 0.00000 0.00000 2.99341 R26 2.54433 0.00000 -0.00000 -0.00000 -0.00000 2.54433 R27 2.04475 0.00000 0.00000 0.00000 0.00000 2.04475 R28 2.73856 0.00000 0.00000 0.00000 0.00000 2.73856 R29 2.55135 -0.00000 -0.00000 -0.00000 -0.00000 2.55135 R30 2.05689 0.00000 -0.00000 -0.00000 -0.00000 2.05689 R31 2.52421 -0.00000 -0.00000 -0.00000 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0.00000 -0.00000 -0.00000 0.00090 D110 3.14146 -0.00000 0.00000 -0.00000 -0.00000 3.14146 D111 -3.13897 0.00000 0.00000 -0.00000 -0.00000 -3.13897 D112 0.00159 -0.00000 0.00000 -0.00000 -0.00000 0.00159 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000055 0.000006 NO RMS Displacement 0.000007 0.000004 NO Predicted change in Energy=-3.054532D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.698606 5.255626 7.297023 2 9 0 -1.098349 8.020842 3.889197 3 9 0 3.916381 9.708282 4.006339 4 8 0 3.114793 5.639116 4.848449 5 1 0 3.293435 5.419489 3.912408 6 7 0 5.245586 7.458531 0.932363 7 7 0 4.379182 6.034007 2.446623 8 7 0 4.970328 7.082092 3.068868 9 7 0 2.057540 7.509885 8.469823 10 7 0 -0.507661 9.397686 15.390505 11 6 0 4.568152 6.309404 1.168460 12 6 0 5.475839 7.918198 2.150808 13 6 0 4.955343 7.170373 4.519000 14 6 0 3.553385 6.928337 5.047698 15 6 0 2.441468 8.032680 4.942324 16 6 0 1.081352 7.560681 4.600079 17 6 0 0.135993 8.437663 4.212794 18 6 0 0.376358 9.857384 4.376341 19 6 0 1.664935 10.258627 4.339073 20 6 0 2.680441 9.398546 4.454171 21 6 0 3.101063 7.551037 6.299580 22 6 0 2.320447 6.882267 7.360412 23 6 0 1.044194 5.475822 8.866487 24 6 0 1.333862 6.725490 9.339875 25 6 0 0.939464 7.282820 10.648349 26 6 0 0.403358 6.470801 11.655533 27 6 0 0.027318 7.009770 12.875252 28 6 0 0.189770 8.380484 13.107054 29 6 0 0.730922 9.201237 12.111684 30 6 0 1.101419 8.651346 10.894513 31 6 0 -0.195938 8.943276 14.369987 32 1 0 4.204446 5.657422 0.387771 33 1 0 5.989665 8.831486 2.410319 34 1 0 0.851259 6.506398 4.679728 35 1 0 -0.454264 10.488437 4.687113 36 1 0 3.741193 8.326400 6.707725 37 1 0 0.481610 4.685482 9.341277 38 1 0 0.286088 5.404496 11.497206 39 1 0 -0.385568 6.374030 13.650067 40 1 0 0.857338 10.262440 12.293572 41 1 0 1.521037 9.280565 10.118864 42 1 0 5.341375 8.145060 4.804002 43 1 0 5.601835 6.391980 4.932283 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.204099 0.000000 3 F 5.964333 5.292324 0.000000 4 O 2.854499 4.933897 4.231998 0.000000 5 H 3.745123 5.104443 4.334816 0.977917 0.000000 6 N 7.612013 7.021721 4.034538 4.815213 4.104784 7 N 5.596226 6.002656 4.018358 2.742880 1.924839 8 N 5.649552 6.195404 2.981029 2.948237 2.507544 9 N 2.566316 5.585950 5.311396 4.210927 5.164032 10 N 9.355679 11.598477 12.217522 11.763671 12.728751 11 C 6.848652 6.514650 4.475571 4.012962 3.153744 12 C 6.916669 6.800918 3.013189 4.248061 3.756284 13 C 4.689350 6.145497 2.789847 2.416797 2.489073 14 C 3.361194 4.916738 2.990701 1.376282 1.906063 15 C 3.715976 3.693172 2.420554 2.488238 2.935190 16 C 3.601081 2.338417 3.605844 2.808733 3.154506 17 C 4.698892 1.342407 3.993548 4.136323 4.378247 18 C 5.608467 2.405194 3.562429 5.051307 5.330993 19 C 5.812109 3.584105 2.341495 4.868411 5.123603 20 C 5.119530 4.061590 1.350569 3.804921 4.062285 21 C 2.868918 4.864743 3.252292 2.400294 3.206102 22 C 1.742603 5.003383 4.667245 2.913137 3.869775 23 C 1.714631 5.986737 7.055792 4.523126 5.441062 24 C 2.542987 6.107656 6.634234 4.952255 5.916330 25 C 3.989637 7.098133 7.672106 6.408796 7.374693 26 C 4.706477 8.060627 9.018468 7.374277 8.331494 27 C 6.081683 9.112550 10.053079 8.708660 9.671044 28 C 6.767406 9.314369 9.923391 9.180164 10.146021 29 C 6.299621 8.505812 8.723580 8.433631 9.385959 30 C 4.982919 7.369597 7.515854 7.048553 7.999977 31 C 8.198468 10.559933 11.175938 10.608398 11.573840 32 H 7.360600 6.779777 5.439346 4.591876 3.648235 33 H 7.421579 7.285888 2.759449 4.939696 4.600831 34 H 3.022029 2.592190 4.483357 2.429862 2.781075 35 H 6.231275 2.672179 4.491618 6.023297 6.351350 36 H 3.734847 5.608799 3.039371 3.327278 4.057636 37 H 2.446450 6.583773 8.092449 5.294202 6.157739 38 H 4.433837 8.163561 9.370949 7.229287 8.159260 39 H 6.779070 9.924446 11.073640 9.500585 10.453144 40 H 7.123301 8.915323 8.851162 9.049922 9.981616 41 H 4.918786 6.874360 6.579025 6.601324 7.521263 42 H 5.275770 6.505563 2.260650 3.352521 3.523880 43 H 4.703030 6.973785 3.833535 2.599848 2.704550 6 7 8 9 10 6 N 0.000000 7 N 2.252311 0.000000 8 N 2.186807 1.354668 0.000000 9 N 8.184105 6.621720 6.151232 0.000000 10 N 15.681136 14.238668 13.681852 7.618391 0.000000 11 C 1.354677 1.321081 2.090537 7.813721 15.413239 12 C 1.322467 2.200077 1.340690 7.195932 14.604134 13 C 3.609881 2.432702 1.452894 4.911368 12.369113 14 C 4.481142 2.871822 2.438675 3.779774 11.382593 15 C 4.926714 3.738710 3.287642 3.586637 10.941895 16 C 5.550083 4.224191 4.206874 3.991296 11.060418 17 C 6.150436 5.186673 5.149459 4.761870 11.237310 18 C 6.428442 5.862135 5.524156 5.009363 11.059141 19 C 5.680428 5.366183 4.757039 4.977230 11.295819 20 C 4.769356 4.270374 3.539577 4.481128 11.391549 21 C 5.780532 4.333618 3.761856 2.408442 9.953789 22 C 7.085783 5.394744 5.047687 1.301468 8.877382 23 C 9.194191 7.255920 7.183802 2.306864 7.768660 24 C 9.301891 7.567631 7.257863 1.376944 6.866001 25 C 10.628920 8.981064 8.587007 2.459193 5.390257 26 C 11.807165 10.040019 9.744829 3.736945 4.831835 27 C 13.040870 11.342272 10.981974 4.876446 3.509251 28 C 13.214930 11.691960 11.193960 5.074487 2.595237 29 C 12.181807 10.805302 10.209596 4.228917 3.510462 30 C 10.855476 9.431916 8.869709 2.845386 4.833229 31 C 14.573413 13.098175 12.564617 6.476473 1.159791 32 H 2.150476 2.100290 3.131220 8.565068 16.164020 33 H 2.150119 3.228136 2.129111 7.343420 14.526563 34 H 5.853153 4.201922 4.460159 4.102063 11.177073 35 H 7.467715 6.944346 6.606671 5.430453 10.758958 36 H 6.030853 4.880480 4.037370 2.570287 9.725794 37 H 10.054606 8.034043 8.076846 3.349663 7.731538 38 H 11.850383 9.953028 9.787406 4.090936 5.633239 39 H 13.950844 12.179312 11.880604 5.838996 3.490921 40 H 12.497827 11.280312 10.588979 4.861903 3.493138 41 H 10.078882 8.807521 8.150665 2.478403 5.649737 42 H 3.933203 3.307506 2.068397 4.962385 12.159537 43 H 4.154973 2.793122 2.085035 5.130880 12.479367 11 12 13 14 15 11 C 0.000000 12 C 2.092157 0.000000 13 C 3.480992 2.537418 0.000000 14 C 4.057255 3.614918 1.517758 0.000000 15 C 4.662030 4.124691 2.691160 1.570680 0.000000 16 C 5.049701 5.043636 3.894447 2.590592 1.479808 17 C 5.782862 5.747659 4.992586 3.828014 2.451823 18 C 6.360017 5.892211 5.311072 4.373047 2.813283 19 C 5.837621 4.978865 4.516245 3.893485 2.433466 20 C 4.888982 3.912948 3.184985 2.686305 1.470031 21 C 5.479270 4.794442 2.598792 1.469544 1.584042 22 C 6.612157 6.178157 3.885782 2.621241 2.680530 23 C 8.507218 8.408628 6.088450 4.794683 4.887632 24 C 8.798056 8.382196 6.045980 4.836342 4.719532 25 C 10.197217 9.653529 7.328632 6.190762 5.947859 26 C 11.284957 10.870364 8.493531 7.334541 7.187526 27 C 12.576115 12.063388 9.702483 8.585475 8.354987 28 C 12.883697 12.173560 9.895945 8.853014 8.476670 29 C 11.951619 11.107631 8.922947 7.939286 7.462654 30 C 10.587684 9.804358 7.595602 6.570095 6.132457 31 C 14.279852 13.510299 11.257034 10.248047 9.831883 32 H 1.080203 3.136216 4.463174 4.873810 5.430828 33 H 3.150208 1.079563 2.876744 4.063645 4.431573 34 H 5.116943 5.456680 4.160553 2.759514 2.219742 35 H 7.420910 6.942989 6.348358 5.372670 3.805409 36 H 5.952780 4.892966 2.757005 2.178426 2.211831 37 H 9.280727 9.332504 7.031595 5.735941 5.864773 38 H 11.217751 10.982139 8.579955 7.388740 7.383732 39 H 13.428852 12.998981 10.608293 9.477519 9.304195 40 H 12.375975 11.388665 9.316571 8.419478 7.843605 41 H 9.910724 8.999245 6.899699 5.948121 5.403793 42 H 4.145440 2.666268 1.086398 2.176399 2.905379 43 H 3.904060 3.175188 1.093001 2.120648 3.560887 16 17 18 19 20 16 C 0.000000 17 C 1.346399 0.000000 18 C 2.412866 1.449183 0.000000 19 C 2.772654 2.381075 1.350117 0.000000 20 C 2.440517 2.730526 2.350615 1.335754 0.000000 21 C 2.639627 3.732616 4.054887 3.638282 2.644947 22 C 3.100813 4.135044 4.640634 4.577990 3.861022 23 C 4.748710 5.590544 6.309160 6.614984 6.126466 24 C 4.819436 5.536550 5.946616 6.131940 5.729625 25 C 6.056312 6.587534 6.803202 7.013466 6.773119 26 C 7.171258 7.702882 8.028468 8.334853 8.100395 27 C 8.360202 8.780027 8.970073 9.279182 9.146579 28 C 8.592766 8.894607 8.856715 9.087411 9.061583 29 C 7.696651 7.957980 7.771214 7.899616 7.904243 30 C 6.388259 6.754486 6.668344 6.773086 6.673052 31 C 9.949580 10.175185 10.051670 10.286507 10.334613 32 H 5.578499 6.238016 6.942812 6.575180 5.731859 33 H 5.522819 6.137547 6.035472 4.945716 3.930629 34 H 1.082034 2.111733 3.398041 3.854521 3.429475 35 H 3.307181 2.186105 1.088457 2.159849 3.326936 36 H 3.478973 4.385718 4.370512 3.695248 2.711677 37 H 5.577223 6.363933 7.170093 7.581705 7.136640 38 H 7.269934 7.892103 8.398993 8.758007 8.443323 39 H 9.244581 9.674334 9.935607 10.295109 10.154438 40 H 8.157176 8.315595 7.942163 7.995391 8.094827 41 H 5.797268 6.124581 5.883840 5.863727 5.783328 42 H 4.304752 5.247013 5.269379 4.266092 2.962124 43 H 4.680918 5.880298 6.294737 5.549958 4.219309 21 22 23 24 25 21 C 0.000000 22 C 1.477153 0.000000 23 C 3.889247 2.423875 0.000000 24 C 3.612191 2.217251 1.367359 0.000000 25 C 4.863769 3.588606 2.539930 1.475897 0.000000 26 C 6.093501 4.721504 3.029758 2.508581 1.400429 27 C 7.278760 5.973957 4.411035 3.779784 2.421913 28 C 7.450189 6.309385 5.210519 4.270784 2.795020 29 C 6.490091 5.520761 4.950572 3.765075 2.421810 30 C 5.130562 4.135885 3.768304 2.485931 1.399889 31 C 8.828365 7.727490 6.621909 5.706216 4.230466 32 H 6.304975 7.325805 9.050348 9.461563 10.889513 33 H 5.010980 6.462665 8.797742 8.609905 9.786115 34 H 2.962568 3.079912 4.316047 4.690189 6.019556 35 H 4.885562 5.277311 6.696181 6.245427 6.910485 36 H 1.085143 2.128389 4.478822 3.909778 4.946440 37 H 4.932024 3.482960 1.080076 2.210875 2.943507 38 H 6.288644 4.841022 2.738704 2.738053 2.162304 39 H 8.220196 6.865901 5.072834 4.653786 3.404691 40 H 6.950824 6.156487 5.889952 4.632648 3.404650 41 H 4.480478 3.741651 4.033844 2.677736 2.146991 42 H 2.758371 4.154020 6.488018 6.216871 7.367271 43 H 3.076812 4.111411 6.090106 6.144403 7.429988 26 27 28 29 30 26 C 0.000000 27 C 1.385499 0.000000 28 C 2.408199 1.399635 0.000000 29 C 2.787589 2.425000 1.399015 0.000000 30 C 2.412719 2.787793 2.408279 1.386057 0.000000 31 C 3.720289 2.454083 1.435446 2.454699 3.721193 32 H 11.919409 13.236859 13.612967 12.730834 11.357112 33 H 11.056836 12.181258 12.176302 11.041176 9.793311 34 H 6.990260 8.252205 8.658499 7.906365 6.579281 35 H 8.089239 8.909471 8.703658 7.627962 6.657843 36 H 6.250215 7.318796 7.318944 6.247387 4.960161 37 H 2.923913 4.254136 5.283870 5.303711 4.304042 38 H 1.084356 2.131402 3.384877 3.871783 3.401476 39 H 2.147077 1.083965 2.156788 3.406799 3.871741 40 H 3.871655 3.406926 2.156191 1.084074 2.147689 41 H 3.391951 3.871096 3.392890 2.145205 1.083341 42 H 8.609914 9.730013 9.774208 8.704826 7.438271 43 H 8.498968 9.723562 10.003573 9.119294 7.804272 31 32 33 34 35 31 C 0.000000 32 H 15.022070 0.000000 33 H 13.465060 4.165620 0.000000 34 H 10.046697 5.512306 6.079429 0.000000 35 H 9.808787 7.970359 7.032318 4.190594 0.000000 36 H 8.636654 6.876035 4.876314 3.972014 5.134114 37 H 6.623882 9.745227 9.775796 5.018209 7.497425 38 H 4.583469 11.782914 11.262618 6.929042 8.530648 39 H 2.674934 14.052411 13.153503 9.056172 9.862435 40 H 2.676019 13.196872 11.227961 8.489907 7.722020 41 H 4.597153 10.724832 8.921433 6.142378 5.904632 42 H 11.081834 5.194617 2.573165 4.781402 6.252561 43 H 11.366333 4.810911 3.530143 4.758660 7.315559 36 37 38 39 40 36 H 0.000000 37 H 5.551284 0.000000 38 H 6.588961 2.281061 0.000000 39 H 8.308912 4.708382 2.454777 0.000000 40 H 6.577732 6.321367 4.955819 4.301701 0.000000 41 H 4.180358 4.774918 4.295211 4.955047 2.476677 42 H 2.493517 7.494856 8.824149 10.685846 8.982402 43 H 3.218099 6.969079 8.504734 10.575873 9.574930 41 42 43 41 H 0.000000 42 H 6.643201 0.000000 43 H 7.203989 1.776959 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3249906 0.0642610 0.0618947 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.0077351816 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2862.9736141245 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ 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-94797.chk" B after Tr= 0.000003 -0.000003 0.000002 Rot= 1.000000 0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36561243. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 210. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 2916 974. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 210. Iteration 1 A^-1*A deviation from orthogonality is 2.32D-15 for 2361 1843. Error on total polarization charges = 0.00838 SCF Done: E(RwB97XD) = -1754.31092692 A.U. after 2 cycles NFock= 2 Conv=0.95D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001603 -0.000000314 0.000000111 2 9 -0.000000067 -0.000002429 -0.000000173 3 9 -0.000001332 0.000001064 0.000000045 4 8 0.000001443 0.000000611 0.000000191 5 1 0.000001654 0.000000620 0.000000144 6 7 0.000000225 0.000001903 0.000000135 7 7 0.000001462 0.000001233 0.000000167 8 7 0.000000432 0.000001788 0.000000151 9 7 -0.000000016 0.000000023 0.000000031 10 7 -0.000001601 -0.000001436 -0.000000233 11 6 0.000001117 0.000001337 0.000000185 12 6 0.000000037 0.000002012 0.000000154 13 6 0.000000376 0.000001855 0.000000117 14 6 0.000000529 0.000000677 0.000000100 15 6 -0.000000145 0.000000307 0.000000056 16 6 0.000000119 -0.000000960 0.000000041 17 6 -0.000000682 -0.000001430 -0.000000195 18 6 -0.000001341 -0.000001450 -0.000000240 19 6 -0.000001739 -0.000000609 -0.000000202 20 6 -0.000001280 0.000000328 -0.000000110 21 6 0.000000111 0.000000598 -0.000000010 22 6 0.000000423 0.000000126 0.000000029 23 6 0.000001385 -0.000000628 0.000000053 24 6 0.000000485 -0.000000501 0.000000024 25 6 0.000000057 -0.000000649 -0.000000041 26 6 0.000000572 -0.000000935 -0.000000034 27 6 0.000000151 -0.000001199 -0.000000080 28 6 -0.000000805 -0.000001069 -0.000000156 29 6 -0.000001317 -0.000000715 -0.000000176 30 6 -0.000000908 -0.000000554 -0.000000110 31 6 -0.000001284 -0.000001183 -0.000000080 32 1 0.000001628 0.000001067 0.000000175 33 1 -0.000000697 0.000002452 0.000000088 34 1 0.000000833 -0.000001090 0.000000033 35 1 -0.000001953 -0.000001925 -0.000000333 36 1 -0.000000492 0.000001096 0.000000036 37 1 0.000001922 -0.000001035 0.000000079 38 1 0.000001309 -0.000001068 0.000000034 39 1 0.000000551 -0.000001410 -0.000000033 40 1 -0.000002078 -0.000000610 -0.000000181 41 1 -0.000001310 -0.000000271 -0.000000114 42 1 -0.000000302 0.000002099 0.000000106 43 1 0.000000926 0.000002274 0.000000217 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002452 RMS 0.000000964 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000216 RMS 0.000000056 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= -1.36D-11 DEPred=-3.05D-12 R= 4.47D+00 Trust test= 4.47D+00 RLast= 2.98D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 ITU= 0 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 0 0 -1 -1 0 -1 -1 ITU= 0 -1 0 0 0 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 -1 -1 0 0 ITU= 0 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 -1 ITU= 0 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 Eigenvalues --- 0.00221 0.00268 0.00364 0.00982 0.01164 Eigenvalues --- 0.01276 0.01558 0.01590 0.01688 0.01818 Eigenvalues --- 0.01867 0.01975 0.01990 0.02057 0.02102 Eigenvalues --- 0.02117 0.02144 0.02158 0.02165 0.02198 Eigenvalues --- 0.02212 0.02226 0.02257 0.02274 0.02391 Eigenvalues --- 0.02466 0.02530 0.02553 0.02601 0.02808 Eigenvalues --- 0.03241 0.03550 0.05079 0.05411 0.05500 Eigenvalues --- 0.05827 0.06322 0.06630 0.07126 0.07309 Eigenvalues --- 0.07927 0.08263 0.09242 0.10426 0.12347 Eigenvalues --- 0.13162 0.15153 0.15855 0.15914 0.15969 Eigenvalues --- 0.15994 0.16002 0.16010 0.16038 0.16131 Eigenvalues --- 0.16734 0.17801 0.19288 0.20636 0.20838 Eigenvalues --- 0.22017 0.22683 0.22863 0.22987 0.23846 Eigenvalues --- 0.24036 0.24290 0.24661 0.24779 0.25018 Eigenvalues --- 0.25125 0.25535 0.25858 0.26033 0.28261 Eigenvalues --- 0.29539 0.30095 0.30459 0.30981 0.32474 Eigenvalues --- 0.33237 0.34041 0.34414 0.34843 0.35014 Eigenvalues --- 0.35158 0.35204 0.35291 0.35391 0.35418 Eigenvalues --- 0.35447 0.35474 0.35625 0.35705 0.35792 Eigenvalues --- 0.36005 0.36223 0.36906 0.40672 0.42211 Eigenvalues --- 0.42425 0.42616 0.44231 0.45842 0.46643 Eigenvalues --- 0.46832 0.47933 0.48364 0.49100 0.50498 Eigenvalues --- 0.51287 0.51421 0.52036 0.52742 0.53523 Eigenvalues --- 0.55032 0.56215 0.56862 0.58200 0.61259 Eigenvalues --- 0.64732 0.68179 1.28582 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 147 146 145 144 143 142 141 140 139 138 RFO step: Lambda=-7.76796249D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.21486845D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005297 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29304 0.00000 0.00000 -0.00000 -0.00000 3.29304 R2 3.24018 -0.00000 0.00000 0.00000 0.00000 3.24018 R3 2.53678 -0.00000 0.00000 -0.00000 -0.00000 2.53678 R4 2.55221 -0.00000 0.00000 0.00000 0.00000 2.55221 R5 1.84800 0.00000 0.00000 0.00000 0.00000 1.84800 R6 2.60080 -0.00000 0.00000 -0.00000 -0.00000 2.60080 R7 2.55997 0.00000 0.00000 -0.00000 -0.00000 2.55997 R8 2.49910 0.00000 0.00000 -0.00000 -0.00000 2.49910 R9 2.55995 -0.00000 0.00000 0.00000 0.00000 2.55995 R10 2.49648 -0.00000 0.00000 0.00000 0.00000 2.49648 R11 2.53354 -0.00000 0.00000 0.00000 0.00000 2.53354 R12 2.74557 -0.00000 0.00000 -0.00000 -0.00000 2.74557 R13 2.45942 0.00000 0.00000 0.00000 0.00000 2.45942 R14 2.60205 -0.00000 0.00000 -0.00000 -0.00000 2.60205 R15 2.19169 -0.00000 0.00000 -0.00000 -0.00000 2.19169 R16 2.04129 0.00000 0.00000 0.00000 0.00000 2.04129 R17 2.04008 0.00000 0.00000 -0.00000 -0.00000 2.04008 R18 2.86815 -0.00000 0.00000 0.00000 0.00000 2.86815 R19 2.05300 -0.00000 0.00000 -0.00000 -0.00000 2.05299 R20 2.06547 0.00000 0.00000 -0.00000 -0.00000 2.06547 R21 2.96816 -0.00000 0.00000 0.00001 0.00001 2.96816 R22 2.77703 -0.00000 0.00000 -0.00000 -0.00000 2.77703 R23 2.79643 0.00000 0.00000 -0.00000 -0.00000 2.79643 R24 2.77796 -0.00000 0.00000 -0.00000 -0.00000 2.77795 R25 2.99341 0.00000 0.00000 -0.00000 -0.00000 2.99340 R26 2.54433 0.00000 0.00000 0.00000 0.00000 2.54433 R27 2.04475 0.00000 0.00000 -0.00000 -0.00000 2.04475 R28 2.73856 -0.00000 0.00000 -0.00000 -0.00000 2.73856 R29 2.55135 -0.00000 0.00000 0.00000 0.00000 2.55135 R30 2.05689 0.00000 0.00000 0.00000 0.00000 2.05689 R31 2.52421 -0.00000 0.00000 0.00000 0.00000 2.52421 R32 2.79141 0.00000 0.00000 -0.00000 -0.00000 2.79141 R33 2.05062 0.00000 0.00000 0.00000 0.00000 2.05062 R34 2.58393 -0.00000 0.00000 0.00000 0.00000 2.58393 R35 2.04105 -0.00000 0.00000 -0.00000 -0.00000 2.04105 R36 2.78904 -0.00000 0.00000 0.00000 0.00000 2.78904 R37 2.64643 -0.00000 0.00000 0.00000 0.00000 2.64643 R38 2.64541 -0.00000 0.00000 0.00000 0.00000 2.64541 R39 2.61821 -0.00000 0.00000 -0.00000 -0.00000 2.61821 R40 2.04914 0.00000 0.00000 -0.00000 -0.00000 2.04914 R41 2.64493 0.00000 0.00000 0.00000 0.00000 2.64493 R42 2.04840 0.00000 0.00000 0.00000 0.00000 2.04840 R43 2.64376 0.00000 0.00000 0.00000 0.00000 2.64376 R44 2.71260 0.00000 0.00000 -0.00000 -0.00000 2.71260 R45 2.61927 0.00000 0.00000 -0.00000 -0.00000 2.61927 R46 2.04860 0.00000 0.00000 0.00000 0.00000 2.04860 R47 2.04722 0.00000 0.00000 -0.00000 -0.00000 2.04722 A1 1.55382 -0.00000 0.00000 0.00000 0.00000 1.55382 A2 1.86579 -0.00000 0.00000 0.00000 0.00000 1.86580 A3 1.79398 0.00000 0.00000 0.00000 0.00000 1.79398 A4 1.79334 0.00000 0.00000 -0.00000 -0.00000 1.79334 A5 1.90975 -0.00000 0.00000 -0.00000 -0.00000 1.90975 A6 2.09552 0.00000 0.00000 -0.00000 -0.00000 2.09551 A7 2.27767 -0.00000 0.00000 0.00000 0.00000 2.27767 A8 1.94989 -0.00000 0.00000 0.00000 0.00000 1.94989 A9 2.00092 -0.00000 0.00000 -0.00000 -0.00000 2.00092 A10 2.15845 -0.00000 0.00000 0.00000 0.00000 2.15845 A11 2.12382 0.00000 0.00000 0.00000 0.00000 2.12382 A12 1.92676 -0.00000 0.00000 -0.00000 -0.00000 1.92676 A13 2.21229 -0.00000 0.00000 -0.00000 -0.00000 2.21229 A14 2.14413 0.00000 0.00000 0.00000 0.00000 2.14413 A15 1.92572 -0.00000 0.00000 -0.00000 -0.00000 1.92572 A16 1.88882 0.00000 0.00000 0.00000 0.00000 1.88882 A17 1.90501 0.00000 0.00000 -0.00000 -0.00000 1.90501 A18 1.96050 -0.00000 0.00000 0.00000 0.00000 1.96050 A19 1.87661 0.00000 0.00000 -0.00000 -0.00000 1.87661 A20 1.90664 -0.00000 0.00000 0.00000 0.00000 1.90664 A21 1.97503 0.00000 0.00000 -0.00000 -0.00000 1.97503 A22 2.00789 0.00000 0.00000 -0.00000 -0.00000 2.00789 A23 2.00664 -0.00000 0.00000 -0.00000 -0.00000 2.00664 A24 2.11579 -0.00000 0.00000 0.00000 0.00000 2.11580 A25 2.11004 -0.00000 0.00000 0.00001 0.00001 2.11005 A26 2.02853 0.00000 0.00000 -0.00001 -0.00001 2.02853 A27 2.16575 -0.00000 0.00000 -0.00000 -0.00000 2.16575 A28 1.94870 -0.00000 0.00000 0.00000 0.00000 1.94870 A29 2.07591 0.00000 0.00000 0.00001 0.00001 2.07591 A30 2.09364 0.00000 0.00000 -0.00000 -0.00000 2.09364 A31 2.09916 -0.00000 0.00000 0.00000 0.00000 2.09916 A32 2.08197 0.00000 0.00000 0.00000 0.00000 2.08197 A33 2.10193 0.00000 0.00000 -0.00000 -0.00000 2.10193 A34 2.10913 -0.00000 0.00000 -0.00000 -0.00000 2.10913 A35 2.07591 0.00000 0.00000 0.00000 0.00000 2.07591 A36 2.08196 -0.00000 0.00000 0.00000 0.00000 2.08196 A37 2.03346 0.00000 0.00000 0.00000 0.00000 2.03347 A38 2.06421 -0.00000 0.00000 -0.00000 -0.00000 2.06420 A39 2.16991 -0.00000 0.00000 -0.00000 -0.00000 2.16991 A40 2.13159 0.00000 0.00000 -0.00001 -0.00001 2.13159 A41 2.06231 -0.00000 0.00000 -0.00000 -0.00000 2.06231 A42 2.11704 0.00000 0.00000 -0.00000 -0.00000 2.11704 A43 2.09820 0.00000 0.00000 0.00001 0.00001 2.09821 A44 2.19273 0.00000 0.00000 0.00000 0.00000 2.19273 A45 2.02819 -0.00000 0.00000 -0.00000 -0.00000 2.02819 A46 2.13288 0.00000 0.00000 0.00001 0.00001 2.13289 A47 1.92906 -0.00000 0.00000 -0.00000 -0.00000 1.92906 A48 1.94456 -0.00000 0.00000 -0.00000 -0.00000 1.94456 A49 1.99223 -0.00000 0.00000 -0.00000 -0.00000 1.99223 A50 2.19576 0.00000 0.00000 0.00000 0.00000 2.19576 A51 2.09509 -0.00000 0.00000 -0.00000 -0.00000 2.09509 A52 1.93201 0.00000 0.00000 -0.00000 -0.00000 1.93201 A53 2.10273 -0.00000 0.00000 -0.00000 -0.00000 2.10273 A54 2.24839 -0.00000 0.00000 0.00000 0.00000 2.24839 A55 1.99678 0.00000 0.00000 -0.00000 -0.00000 1.99678 A56 2.07776 -0.00000 0.00000 -0.00000 -0.00000 2.07776 A57 2.20861 0.00000 0.00000 0.00000 0.00000 2.20861 A58 2.11876 -0.00000 0.00000 -0.00000 -0.00000 2.11876 A59 2.08764 0.00000 0.00000 0.00000 0.00000 2.08765 A60 2.07678 0.00000 0.00000 -0.00000 -0.00000 2.07678 A61 2.10771 0.00000 0.00000 0.00000 0.00000 2.10771 A62 2.10200 -0.00000 0.00000 0.00000 0.00000 2.10200 A63 2.07341 -0.00000 0.00000 -0.00000 -0.00000 2.07341 A64 2.08894 -0.00000 0.00000 0.00000 0.00000 2.08894 A65 2.09960 0.00000 0.00000 0.00000 0.00000 2.09960 A66 2.09463 -0.00000 0.00000 -0.00000 -0.00000 2.09463 A67 2.09625 -0.00000 0.00000 -0.00000 -0.00000 2.09625 A68 2.09265 -0.00000 0.00000 0.00000 0.00000 2.09265 A69 2.09428 0.00000 0.00000 0.00000 0.00000 2.09428 A70 2.08913 -0.00000 0.00000 0.00000 0.00000 2.08913 A71 2.09442 -0.00000 0.00000 -0.00000 -0.00000 2.09442 A72 2.09963 0.00000 0.00000 -0.00000 -0.00000 2.09963 A73 2.10754 -0.00000 0.00000 -0.00000 -0.00000 2.10754 A74 2.07912 0.00000 0.00000 0.00000 0.00000 2.07912 A75 2.09653 -0.00000 0.00000 0.00000 0.00000 2.09653 A76 3.14130 -0.00000 0.00000 -0.00000 -0.00000 3.14130 A77 3.14161 0.00000 0.00000 0.00000 0.00000 3.14161 D1 0.00755 0.00000 0.00000 0.00000 0.00000 0.00755 D2 3.13404 -0.00000 0.00000 0.00000 0.00000 3.13404 D3 -0.00857 -0.00000 0.00000 -0.00000 -0.00000 -0.00857 D4 3.12223 0.00000 0.00000 0.00000 0.00000 3.12223 D5 -0.84982 0.00000 0.00000 0.00001 0.00001 -0.84980 D6 1.68634 -0.00000 0.00000 0.00001 0.00001 1.68635 D7 2.90928 0.00000 0.00000 0.00000 0.00000 2.90929 D8 -0.00811 0.00000 0.00000 0.00000 0.00000 -0.00811 D9 3.13417 0.00000 0.00000 0.00000 0.00000 3.13417 D10 0.00724 -0.00000 0.00000 -0.00000 -0.00000 0.00724 D11 -3.13091 0.00000 0.00000 -0.00000 -0.00000 -3.13091 D12 -0.00063 -0.00000 0.00000 -0.00000 -0.00000 -0.00063 D13 3.11945 -0.00000 0.00000 -0.00001 -0.00001 3.11944 D14 0.00553 0.00000 0.00000 0.00000 0.00000 0.00553 D15 -3.13674 0.00000 0.00000 0.00000 0.00000 -3.13674 D16 -0.00442 0.00000 0.00000 0.00000 0.00000 -0.00442 D17 3.13389 -0.00000 0.00000 0.00000 0.00000 3.13389 D18 -3.12153 0.00000 0.00000 0.00001 0.00001 -3.12151 D19 0.01678 -0.00000 0.00000 0.00001 0.00001 0.01679 D20 -0.84183 -0.00000 0.00000 -0.00002 -0.00002 -0.84186 D21 -2.99327 -0.00000 0.00000 -0.00003 -0.00003 -2.99329 D22 1.21665 -0.00000 0.00000 -0.00003 -0.00003 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2.44868 -0.00000 0.00000 -0.00002 -0.00002 2.44866 D42 -0.10131 0.00000 0.00000 -0.00001 -0.00001 -0.10132 D43 0.07858 -0.00000 0.00000 0.00001 0.00001 0.07859 D44 2.67211 -0.00000 0.00000 0.00001 0.00001 2.67212 D45 -2.39380 -0.00000 0.00000 0.00001 0.00001 -2.39379 D46 0.19973 -0.00000 0.00000 0.00000 0.00000 0.19973 D47 -2.89633 0.00000 0.00000 0.00003 0.00003 -2.89630 D48 0.26216 0.00000 0.00000 0.00003 0.00003 0.26218 D49 -0.27479 0.00000 0.00000 0.00002 0.00002 -0.27477 D50 2.88369 0.00000 0.00000 0.00001 0.00001 2.88371 D51 2.28131 0.00000 0.00000 0.00003 0.00003 2.28134 D52 -0.84339 0.00000 0.00000 0.00003 0.00003 -0.84337 D53 0.05889 -0.00000 0.00000 -0.00004 -0.00004 0.05885 D54 3.08812 -0.00000 0.00000 -0.00003 -0.00003 3.08809 D55 -2.51433 -0.00000 0.00000 -0.00003 -0.00003 -2.51436 D56 0.51490 -0.00000 0.00000 -0.00002 -0.00002 0.51488 D57 1.21944 -0.00000 0.00000 -0.00005 -0.00005 1.21940 D58 -2.03451 -0.00000 0.00000 -0.00004 -0.00004 -2.03455 D59 -0.22433 -0.00000 0.00000 -0.00001 -0.00001 -0.22435 D60 -2.56578 -0.00000 0.00000 -0.00001 -0.00001 -2.56579 D61 2.28271 0.00000 0.00000 0.00000 0.00000 2.28271 D62 -0.05874 0.00000 0.00000 0.00000 0.00000 -0.05873 D63 3.13203 -0.00000 0.00000 -0.00001 -0.00001 3.13202 D64 -0.20394 -0.00000 0.00000 -0.00001 -0.00001 -0.20394 D65 -0.02665 0.00000 0.00000 -0.00000 -0.00000 -0.02665 D66 2.92057 0.00000 0.00000 -0.00000 -0.00000 2.92057 D67 -2.83768 0.00000 0.00000 -0.00001 -0.00001 -2.83769 D68 0.48450 -0.00000 0.00000 -0.00001 -0.00001 0.48449 D69 0.49456 -0.00000 0.00000 -0.00000 -0.00000 0.49456 D70 -2.46644 -0.00000 0.00000 -0.00001 -0.00001 -2.46645 D71 -0.25981 0.00000 0.00000 0.00000 0.00000 -0.25981 D72 2.68904 0.00000 0.00000 0.00001 0.00001 2.68905 D73 2.77082 -0.00000 0.00000 0.00002 0.00002 2.77084 D74 -0.25483 -0.00000 0.00000 0.00001 0.00001 -0.25482 D75 -0.06915 -0.00000 0.00000 -0.00004 -0.00004 -0.06920 D76 3.05651 -0.00000 0.00000 -0.00004 -0.00004 3.05647 D77 1.26322 -0.00000 0.00000 -0.00003 -0.00003 1.26319 D78 -1.89429 -0.00000 0.00000 -0.00003 -0.00003 -1.89432 D79 -2.68467 -0.00000 0.00000 -0.00003 -0.00003 -2.68471 D80 0.44100 -0.00000 0.00000 -0.00003 -0.00003 0.44096 D81 0.00826 0.00000 0.00000 0.00000 0.00000 0.00826 D82 3.13970 0.00000 0.00000 0.00001 0.00001 3.13970 D83 -3.12139 -0.00000 0.00000 -0.00000 -0.00000 -3.12139 D84 0.01005 0.00000 0.00000 -0.00000 -0.00000 0.01005 D85 -2.95313 -0.00000 0.00000 -0.00001 -0.00001 -2.95314 D86 0.18893 -0.00000 0.00000 -0.00002 -0.00002 0.18891 D87 0.19904 -0.00000 0.00000 -0.00002 -0.00002 0.19902 D88 -2.94209 -0.00000 0.00000 -0.00002 -0.00002 -2.94211 D89 -3.13229 -0.00000 0.00000 -0.00000 -0.00000 -3.13229 D90 0.02182 -0.00000 0.00000 -0.00000 -0.00000 0.02181 D91 0.00884 -0.00000 0.00000 -0.00000 -0.00000 0.00884 D92 -3.12024 0.00000 0.00000 -0.00000 -0.00000 -3.12024 D93 3.13425 0.00000 0.00000 0.00000 0.00000 3.13426 D94 -0.00632 0.00000 0.00000 0.00000 0.00000 -0.00632 D95 -0.00689 0.00000 0.00000 0.00000 0.00000 -0.00689 D96 3.13573 -0.00000 0.00000 0.00000 0.00000 3.13573 D97 -0.00478 -0.00000 0.00000 0.00000 0.00000 -0.00477 D98 -3.14010 0.00000 0.00000 0.00000 0.00000 -3.14010 D99 3.12451 -0.00000 0.00000 0.00000 0.00000 3.12451 D100 -0.01082 -0.00000 0.00000 0.00000 0.00000 -0.01082 D101 -0.00135 0.00000 0.00000 0.00000 0.00000 -0.00135 D102 -3.13954 0.00000 0.00000 0.00000 0.00000 -3.13954 D103 3.13399 -0.00000 0.00000 0.00000 0.00000 3.13399 D104 -0.00420 0.00000 0.00000 0.00000 0.00000 -0.00420 D105 0.00328 -0.00000 0.00000 -0.00000 -0.00000 0.00328 D106 -3.14003 0.00000 0.00000 -0.00000 -0.00000 -3.14003 D107 3.14146 -0.00000 0.00000 -0.00000 -0.00000 3.14146 D108 -0.00185 -0.00000 0.00000 -0.00000 -0.00000 -0.00185 D109 0.00090 -0.00000 0.00000 -0.00000 -0.00000 0.00090 D110 3.14146 0.00000 0.00000 0.00000 0.00000 3.14146 D111 -3.13897 -0.00000 0.00000 -0.00000 -0.00000 -3.13897 D112 0.00159 0.00000 0.00000 -0.00000 -0.00000 0.00159 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000332 0.000006 NO RMS Displacement 0.000053 0.000004 NO Predicted change in Energy=-4.322433D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.698548 5.255653 7.297009 2 9 0 -1.098327 8.020794 3.889062 3 9 0 3.916388 9.708297 4.006391 4 8 0 3.114793 5.639124 4.848466 5 1 0 3.293454 5.419489 3.912430 6 7 0 5.245572 7.458546 0.932388 7 7 0 4.379219 6.033995 2.446651 8 7 0 4.970335 7.082099 3.068894 9 7 0 2.057523 7.509894 8.469831 10 7 0 -0.507573 9.397654 15.390562 11 6 0 4.568176 6.309398 1.168487 12 6 0 5.475817 7.918221 2.150832 13 6 0 4.955339 7.170385 4.519025 14 6 0 3.553377 6.928347 5.047712 15 6 0 2.441451 8.032685 4.942314 16 6 0 1.081350 7.560669 4.600037 17 6 0 0.135999 8.437635 4.212696 18 6 0 0.376344 9.857360 4.376219 19 6 0 1.664919 10.258620 4.338998 20 6 0 2.680427 9.398548 4.454157 21 6 0 3.101032 7.551054 6.299581 22 6 0 2.320413 6.882283 7.360411 23 6 0 1.044147 5.475844 8.866479 24 6 0 1.333838 6.725501 9.339878 25 6 0 0.939461 7.282822 10.648363 26 6 0 0.403333 6.470804 11.655535 27 6 0 0.027316 7.009764 12.875265 28 6 0 0.189813 8.380469 13.107090 29 6 0 0.730986 9.201222 12.111731 30 6 0 1.101460 8.651339 10.894549 31 6 0 -0.195871 8.943252 14.370034 32 1 0 4.204487 5.657404 0.387800 33 1 0 5.989616 8.831524 2.410339 34 1 0 0.851262 6.506387 4.679701 35 1 0 -0.454298 10.488412 4.686937 36 1 0 3.741150 8.326426 6.707727 37 1 0 0.481555 4.685506 9.341264 38 1 0 0.286028 5.404505 11.497191 39 1 0 -0.385587 6.374024 13.650072 40 1 0 0.857436 10.262418 12.293636 41 1 0 1.521094 9.280559 10.118909 42 1 0 5.341369 8.145072 4.804029 43 1 0 5.601828 6.391993 4.932315 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.204096 0.000000 3 F 5.964313 5.292334 0.000000 4 O 2.854499 4.933881 4.231999 0.000000 5 H 3.745122 5.104417 4.334830 0.977917 0.000000 6 N 7.611998 7.021617 4.034551 4.815203 4.104774 7 N 5.596230 6.002618 4.018394 2.742884 1.924841 8 N 5.649553 6.195359 2.981043 2.948235 2.507540 9 N 2.566316 5.586040 5.311370 4.210924 5.164031 10 N 9.355679 11.598673 12.217499 11.763667 12.728751 11 C 6.848644 6.514572 4.475605 4.012958 3.153740 12 C 6.916659 6.800834 3.013187 4.248053 3.756275 13 C 4.689359 6.145480 2.789841 2.416796 2.489068 14 C 3.361196 4.916733 2.990693 1.376282 1.906064 15 C 3.715965 3.693170 2.420552 2.488238 2.935194 16 C 3.601068 2.338417 3.605851 2.808725 3.154498 17 C 4.698889 1.342406 3.993556 4.136312 4.378229 18 C 5.608471 2.405192 3.562430 5.051300 5.330979 19 C 5.812111 3.584108 2.341495 4.868411 5.123600 20 C 5.119519 4.061591 1.350570 3.804921 4.062288 21 C 2.868918 4.864758 3.252264 2.400291 3.206101 22 C 1.742602 5.003424 4.667220 2.913134 3.869773 23 C 1.714631 5.986789 7.055770 4.523125 5.441062 24 C 2.542986 6.107750 6.634209 4.952252 5.916329 25 C 3.989637 7.098263 7.672081 6.408792 7.374692 26 C 4.706477 8.060742 9.018444 7.374272 8.331491 27 C 6.081682 9.112689 10.053054 8.708655 9.671041 28 C 6.767407 9.314543 9.923367 9.180160 10.146022 29 C 6.299621 8.506002 8.723557 8.433628 9.385961 30 C 4.982920 7.369769 7.515830 7.048551 7.999980 31 C 8.198469 10.560120 11.175915 10.608393 11.573840 32 H 7.360591 6.779696 5.439387 4.591874 3.648233 33 H 7.421568 7.285797 2.759418 4.939685 4.600821 34 H 3.022008 2.592187 4.483367 2.429855 2.781071 35 H 6.231292 2.672174 4.491617 6.023296 6.351338 36 H 3.734852 5.608816 3.039325 3.327276 4.057635 37 H 2.446450 6.583820 8.092428 5.294201 6.157739 38 H 4.433836 8.163641 9.370925 7.229281 8.159254 39 H 6.779069 9.924573 11.073615 9.500579 10.453140 40 H 7.123303 8.915534 8.851140 9.049920 9.981621 41 H 4.918787 6.874544 6.579002 6.601324 7.521269 42 H 5.275779 6.505559 2.260635 3.352520 3.523877 43 H 4.703046 6.973769 3.833526 2.599844 2.704537 6 7 8 9 10 6 N 0.000000 7 N 2.252311 0.000000 8 N 2.186807 1.354668 0.000000 9 N 8.184090 6.621725 6.151227 0.000000 10 N 15.681123 14.238671 13.681841 7.618391 0.000000 11 C 1.354677 1.321081 2.090537 7.813717 15.413239 12 C 1.322467 2.200078 1.340690 7.195917 14.604114 13 C 3.609881 2.432700 1.452894 4.911361 12.369092 14 C 4.481130 2.871828 2.438673 3.779771 11.382589 15 C 4.926687 3.738722 3.287639 3.586653 10.941926 16 C 5.550029 4.224185 4.206855 3.991340 11.060498 17 C 6.150347 5.186647 5.149423 4.761948 11.237460 18 C 6.428349 5.862112 5.524122 5.009452 11.059312 19 C 5.680359 5.366176 4.757018 4.977289 11.295931 20 C 4.769322 4.270385 3.539571 4.481144 11.391589 21 C 5.780516 4.333624 3.761854 2.408441 9.953788 22 C 7.085768 5.394748 5.047685 1.301468 8.877382 23 C 9.194176 7.255923 7.183801 2.306864 7.768661 24 C 9.301877 7.567635 7.257859 1.376944 6.866001 25 C 10.628906 8.981068 8.587001 2.459193 5.390257 26 C 11.807150 10.040020 9.744824 3.736946 4.831834 27 C 13.040856 11.342274 10.981966 4.876446 3.509251 28 C 13.214916 11.691964 11.193951 5.074487 2.595237 29 C 12.181794 10.805308 10.209586 4.228915 3.510463 30 C 10.855463 9.431923 8.869700 2.845385 4.833229 31 C 14.573400 13.098178 12.564607 6.476473 1.159791 32 H 2.150476 2.100290 3.131221 8.565068 16.164029 33 H 2.150118 3.228136 2.129112 7.343398 14.526533 34 H 5.853112 4.201922 4.460146 4.102094 11.177137 35 H 7.467614 6.944321 6.606639 5.430571 10.759190 36 H 6.030841 4.880485 4.037369 2.570278 9.725780 37 H 10.054591 8.034046 8.076846 3.349663 7.731540 38 H 11.850368 9.953027 9.787402 4.090938 5.633238 39 H 13.950829 12.179311 11.880597 5.838997 3.490921 40 H 12.497816 11.280320 10.588967 4.861901 3.493138 41 H 10.078870 8.807530 8.150656 2.478400 5.649737 42 H 3.933204 3.307507 2.068398 4.962379 12.159514 43 H 4.154981 2.793109 2.085035 5.130869 12.479331 11 12 13 14 15 11 C 0.000000 12 C 2.092158 0.000000 13 C 3.480991 2.537419 0.000000 14 C 4.057252 3.614905 1.517758 0.000000 15 C 4.662022 4.124665 2.691165 1.570685 0.000000 16 C 5.049669 5.043589 3.894442 2.590591 1.479806 17 C 5.782801 5.747585 4.992575 3.828012 2.451823 18 C 6.359956 5.892134 5.311067 4.373049 2.813284 19 C 5.837584 4.978804 4.516245 3.893490 2.433470 20 C 4.888974 3.912913 3.184987 2.686306 1.470030 21 C 5.479265 4.794428 2.598796 1.469543 1.584042 22 C 6.612152 6.178144 3.885783 2.621240 2.680534 23 C 8.507212 8.408616 6.088452 4.794683 4.887633 24 C 8.798051 8.382181 6.045975 4.836341 4.719545 25 C 10.197214 9.653513 7.328622 6.190760 5.947879 26 C 11.284952 10.870350 8.493524 7.334538 7.187540 27 C 12.576111 12.063372 9.702472 8.585472 8.355006 28 C 12.883696 12.173542 9.895928 8.853011 8.476697 29 C 11.951621 11.107611 8.922927 7.939283 7.462687 30 C 10.587685 9.804339 7.595585 6.570092 6.132488 31 C 14.279852 13.510279 11.257016 10.248044 9.831912 32 H 1.080203 3.136216 4.463173 4.873809 5.430824 33 H 3.150208 1.079563 2.876746 4.063629 4.431537 34 H 5.116920 5.456645 4.160548 2.759513 2.219742 35 H 7.420842 6.942909 6.348360 5.372679 3.805414 36 H 5.952777 4.892954 2.757010 2.178424 2.211828 37 H 9.280721 9.332493 7.031597 5.735941 5.864773 38 H 11.217742 10.982127 8.579953 7.388738 7.383738 39 H 13.428845 12.998967 10.608284 9.477516 9.304211 40 H 12.375980 11.388643 9.316547 8.419474 7.843644 41 H 9.910728 8.999225 6.899679 5.948118 5.403829 42 H 4.145442 2.666269 1.086398 2.176400 2.905389 43 H 3.904057 3.175201 1.093001 2.120647 3.560893 16 17 18 19 20 16 C 0.000000 17 C 1.346400 0.000000 18 C 2.412866 1.449181 0.000000 19 C 2.772658 2.381078 1.350118 0.000000 20 C 2.440518 2.730526 2.350613 1.335755 0.000000 21 C 2.639632 3.732631 4.054910 3.638299 2.644944 22 C 3.100830 4.135081 4.640677 4.578019 3.861024 23 C 4.748727 5.590584 6.309206 6.615012 6.126467 24 C 4.819476 5.536626 5.946701 6.131994 5.729638 25 C 6.056367 6.587637 6.803318 7.013541 6.773142 26 C 7.171302 7.702970 8.028570 8.334919 8.100413 27 C 8.360256 8.780133 8.970195 9.279260 9.146603 28 C 8.592838 8.894741 8.856868 9.087510 9.061616 29 C 7.696734 7.958130 7.771385 7.899728 7.904283 30 C 6.388337 6.754624 6.668501 6.773189 6.673088 31 C 9.949657 10.175329 10.051833 10.286614 10.334650 32 H 5.578470 6.237956 6.942751 6.575146 5.731856 33 H 5.522764 6.137464 6.035383 4.945638 3.930578 34 H 1.082034 2.111733 3.398040 3.854526 3.429477 35 H 3.307182 2.186102 1.088457 2.159849 3.326935 36 H 3.478976 4.385734 4.370539 3.695266 2.711670 37 H 5.577235 6.363969 7.170134 7.581729 7.136639 38 H 7.269960 7.892165 8.399067 8.758054 8.443332 39 H 9.244629 9.674431 9.935719 10.295181 10.154459 40 H 8.157270 8.315762 7.942356 7.995519 8.094875 41 H 5.797356 6.124733 5.884015 5.863844 5.783371 42 H 4.304753 5.247013 5.269386 4.266102 2.962132 43 H 4.680912 5.880289 6.294736 5.549963 4.219312 21 22 23 24 25 21 C 0.000000 22 C 1.477153 0.000000 23 C 3.889247 2.423875 0.000000 24 C 3.612191 2.217251 1.367359 0.000000 25 C 4.863769 3.588606 2.539930 1.475897 0.000000 26 C 6.093502 4.721504 3.029757 2.508581 1.400429 27 C 7.278760 5.973957 4.411035 3.779784 2.421913 28 C 7.450188 6.309385 5.210520 4.270784 2.795020 29 C 6.490089 5.520760 4.950573 3.765075 2.421810 30 C 5.130560 4.135884 3.768306 2.485931 1.399889 31 C 8.828363 7.727490 6.621910 5.706216 4.230466 32 H 6.304972 7.325801 9.050342 9.461562 10.889515 33 H 5.010960 6.462647 8.797727 8.609885 9.786092 34 H 2.962568 3.079921 4.316055 4.690218 6.019598 35 H 4.885598 5.277372 6.696249 6.245542 6.910642 36 H 1.085143 2.128388 4.478822 3.909773 4.946431 37 H 4.932024 3.482960 1.080076 2.210875 2.943507 38 H 6.288646 4.841023 2.738701 2.738053 2.162304 39 H 8.220196 6.865901 5.072833 4.653786 3.404691 40 H 6.950821 6.156486 5.889954 4.632648 3.404650 41 H 4.480475 3.741650 4.033846 2.677736 2.146991 42 H 2.758377 4.154022 6.488020 6.216866 7.367260 43 H 3.076820 4.111413 6.090109 6.144394 7.429970 26 27 28 29 30 26 C 0.000000 27 C 1.385499 0.000000 28 C 2.408199 1.399636 0.000000 29 C 2.787589 2.425000 1.399016 0.000000 30 C 2.412719 2.787793 2.408279 1.386057 0.000000 31 C 3.720289 2.454083 1.435446 2.454699 3.721193 32 H 11.919406 13.236858 13.612972 12.730844 11.357121 33 H 11.056817 12.181236 12.176274 11.041144 9.793281 34 H 6.990291 8.252245 8.658556 7.906432 6.579343 35 H 8.089380 8.909639 8.703866 7.628192 6.658053 36 H 6.250212 7.318790 7.318931 6.247368 4.960142 37 H 2.923911 4.254135 5.283872 5.303714 4.304045 38 H 1.084356 2.131402 3.384877 3.871783 3.401476 39 H 2.147077 1.083965 2.156788 3.406799 3.871741 40 H 3.871655 3.406926 2.156191 1.084074 2.147689 41 H 3.391951 3.871096 3.392890 2.145205 1.083341 42 H 8.609908 9.730002 9.774189 8.704803 7.438251 43 H 8.498956 9.723543 10.003544 9.119259 7.804242 31 32 33 34 35 31 C 0.000000 32 H 15.022077 0.000000 33 H 13.465030 4.165620 0.000000 34 H 10.046759 5.512286 6.079388 0.000000 35 H 9.809010 7.970288 7.032227 4.190593 0.000000 36 H 8.636640 6.876033 4.876297 3.972013 5.134156 37 H 6.623883 9.745221 9.775783 5.018213 7.497487 38 H 4.583469 11.782905 11.262605 6.929055 8.530754 39 H 2.674934 14.052408 13.153483 9.056206 9.862591 40 H 2.676019 13.196887 11.227925 8.489984 7.722279 41 H 4.597153 10.724845 8.921399 6.142449 5.904863 42 H 11.081813 5.194619 2.573168 4.781403 6.252577 43 H 11.366300 4.810904 3.530164 4.758653 7.315568 36 37 38 39 40 36 H 0.000000 37 H 5.551285 0.000000 38 H 6.588964 2.281055 0.000000 39 H 8.308909 4.708380 2.454776 0.000000 40 H 6.577708 6.321371 4.955819 4.301701 0.000000 41 H 4.180332 4.774922 4.295211 4.955047 2.476677 42 H 2.493524 7.494858 8.824149 10.685838 8.982374 43 H 3.218112 6.969084 8.504732 10.575857 9.574889 41 42 43 41 H 0.000000 42 H 6.643176 0.000000 43 H 7.203954 1.776959 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3249889 0.0642607 0.0618946 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.0064455359 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2862.9723245099 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ 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-94797.chk" B after Tr= -0.000020 0.000012 -0.000010 Rot= 1.000000 -0.000000 -0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36561243. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 370. Iteration 1 A*A^-1 deviation from orthogonality is 3.26D-15 for 2249 2166. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 370. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2517 1388. Error on total polarization charges = 0.00838 SCF Done: E(RwB97XD) = -1754.31092692 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 0.000001544 -0.000000429 0.000000146 2 9 -0.000000310 -0.000002483 -0.000000130 3 9 -0.000001317 0.000001122 -0.000000119 4 8 0.000001665 0.000000553 -0.000000150 5 1 0.000001582 0.000000521 0.000000295 6 7 0.000000744 0.000001795 -0.000000118 7 7 0.000001013 0.000001455 0.000000219 8 7 0.000000686 0.000001675 0.000000052 9 7 -0.000000107 0.000000014 -0.000000124 10 7 -0.000001715 -0.000001352 -0.000000206 11 6 0.000001047 0.000001353 0.000000389 12 6 -0.000000315 0.000002041 0.000000199 13 6 0.000000403 0.000001873 0.000000236 14 6 0.000000038 0.000000742 0.000000141 15 6 0.000000035 0.000000171 -0.000000017 16 6 -0.000000082 -0.000000681 -0.000000154 17 6 -0.000000070 -0.000001897 -0.000000112 18 6 -0.000001488 -0.000001104 -0.000000173 19 6 -0.000001907 -0.000000376 -0.000000112 20 6 -0.000001240 -0.000000021 -0.000000104 21 6 0.000000292 0.000000678 0.000000119 22 6 0.000000476 0.000000226 0.000000127 23 6 0.000001560 -0.000000676 -0.000000001 24 6 0.000000485 -0.000000401 0.000000032 25 6 0.000000062 -0.000000551 -0.000000019 26 6 0.000000640 -0.000000998 -0.000000123 27 6 0.000000121 -0.000000991 0.000000105 28 6 -0.000000850 -0.000001123 -0.000000263 29 6 -0.000001408 -0.000000637 -0.000000010 30 6 -0.000000924 -0.000000718 -0.000000138 31 6 -0.000001122 -0.000001311 -0.000000152 32 1 0.000001630 0.000001093 0.000000188 33 1 -0.000000674 0.000002393 0.000000127 34 1 0.000000887 -0.000000974 -0.000000042 35 1 -0.000001884 -0.000001998 -0.000000177 36 1 -0.000000507 0.000001039 0.000000073 37 1 0.000001896 -0.000001064 0.000000082 38 1 0.000001336 -0.000001066 0.000000053 39 1 0.000000573 -0.000001410 -0.000000062 40 1 -0.000002123 -0.000000656 -0.000000222 41 1 -0.000001324 -0.000000254 -0.000000151 42 1 -0.000000312 0.000002129 0.000000107 43 1 0.000000965 0.000002300 0.000000188 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002483 RMS 0.000000971 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000329 RMS 0.000000080 Search for a local minimum. Step number 148 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 148 DE= 4.27D-11 DEPred=-4.32D-11 R=-9.89D-01 Trust test=-9.89D-01 RLast= 1.76D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 ITU= -1 0 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 0 0 -1 -1 0 -1 ITU= -1 0 -1 0 0 0 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 -1 -1 0 ITU= 0 0 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 ITU= -1 0 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 Eigenvalues --- 0.00221 0.00268 0.00364 0.00982 0.01164 Eigenvalues --- 0.01276 0.01558 0.01590 0.01688 0.01818 Eigenvalues --- 0.01867 0.01975 0.01990 0.02057 0.02102 Eigenvalues --- 0.02117 0.02144 0.02158 0.02165 0.02198 Eigenvalues --- 0.02212 0.02226 0.02257 0.02274 0.02391 Eigenvalues --- 0.02466 0.02530 0.02553 0.02601 0.02808 Eigenvalues --- 0.03241 0.03550 0.05079 0.05411 0.05500 Eigenvalues --- 0.05827 0.06322 0.06630 0.07126 0.07309 Eigenvalues --- 0.07927 0.08263 0.09242 0.10426 0.12347 Eigenvalues --- 0.13162 0.15153 0.15855 0.15914 0.15969 Eigenvalues --- 0.15994 0.16002 0.16010 0.16038 0.16131 Eigenvalues --- 0.16734 0.17801 0.19288 0.20636 0.20838 Eigenvalues --- 0.22017 0.22683 0.22863 0.22987 0.23846 Eigenvalues --- 0.24036 0.24290 0.24661 0.24779 0.25018 Eigenvalues --- 0.25125 0.25535 0.25858 0.26033 0.28261 Eigenvalues --- 0.29539 0.30095 0.30459 0.30981 0.32474 Eigenvalues --- 0.33237 0.34041 0.34414 0.34843 0.35014 Eigenvalues --- 0.35158 0.35204 0.35291 0.35391 0.35418 Eigenvalues --- 0.35447 0.35474 0.35625 0.35705 0.35792 Eigenvalues --- 0.36005 0.36223 0.36906 0.40672 0.42211 Eigenvalues --- 0.42425 0.42616 0.44231 0.45842 0.46643 Eigenvalues --- 0.46832 0.47933 0.48364 0.49100 0.50498 Eigenvalues --- 0.51287 0.51421 0.52036 0.52742 0.53523 Eigenvalues --- 0.55032 0.56215 0.56862 0.58200 0.61259 Eigenvalues --- 0.64732 0.68179 1.28582 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 148 147 146 145 144 143 142 141 140 139 RFO step: Lambda=-1.33232080D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.43713 0.56287 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003219 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29304 0.00000 0.00000 0.00000 0.00000 3.29304 R2 3.24018 -0.00000 -0.00000 -0.00000 -0.00000 3.24018 R3 2.53678 0.00000 0.00000 0.00000 0.00000 2.53678 R4 2.55221 0.00000 -0.00000 0.00000 -0.00000 2.55221 R5 1.84800 -0.00000 -0.00000 -0.00000 -0.00000 1.84800 R6 2.60080 0.00000 0.00000 -0.00000 0.00000 2.60080 R7 2.55997 0.00000 0.00000 0.00000 0.00000 2.55997 R8 2.49910 0.00000 0.00000 0.00000 0.00000 2.49910 R9 2.55995 -0.00000 -0.00000 -0.00000 -0.00000 2.55995 R10 2.49648 -0.00000 -0.00000 -0.00000 -0.00000 2.49648 R11 2.53354 -0.00000 -0.00000 -0.00000 -0.00000 2.53354 R12 2.74557 -0.00000 0.00000 0.00000 0.00000 2.74557 R13 2.45942 -0.00000 -0.00000 -0.00000 -0.00000 2.45942 R14 2.60205 -0.00000 0.00000 0.00000 0.00000 2.60205 R15 2.19169 0.00000 0.00000 -0.00000 0.00000 2.19169 R16 2.04129 -0.00000 -0.00000 0.00000 -0.00000 2.04129 R17 2.04008 -0.00000 0.00000 -0.00000 0.00000 2.04008 R18 2.86815 -0.00000 -0.00000 0.00000 -0.00000 2.86815 R19 2.05299 0.00000 0.00000 -0.00000 0.00000 2.05299 R20 2.06547 0.00000 0.00000 0.00000 0.00000 2.06547 R21 2.96816 0.00000 -0.00000 0.00000 -0.00000 2.96816 R22 2.77703 0.00000 0.00000 -0.00000 0.00000 2.77703 R23 2.79643 -0.00000 0.00000 -0.00000 0.00000 2.79643 R24 2.77795 -0.00000 0.00000 -0.00000 0.00000 2.77796 R25 2.99340 -0.00000 0.00000 -0.00000 0.00000 2.99341 R26 2.54433 -0.00000 -0.00000 -0.00000 -0.00000 2.54433 R27 2.04475 -0.00000 0.00000 0.00000 0.00000 2.04475 R28 2.73856 0.00000 0.00000 -0.00000 0.00000 2.73856 R29 2.55135 -0.00000 -0.00000 0.00000 -0.00000 2.55135 R30 2.05689 -0.00000 -0.00000 0.00000 -0.00000 2.05689 R31 2.52421 0.00000 -0.00000 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0.00884 0.00000 0.00000 -0.00000 0.00000 0.00884 D92 -3.12024 -0.00000 0.00000 0.00000 0.00000 -3.12024 D93 3.13426 -0.00000 -0.00000 0.00000 -0.00000 3.13425 D94 -0.00632 -0.00000 -0.00000 0.00000 -0.00000 -0.00632 D95 -0.00689 -0.00000 -0.00000 0.00000 -0.00000 -0.00689 D96 3.13573 0.00000 -0.00000 -0.00000 -0.00000 3.13573 D97 -0.00477 0.00000 -0.00000 0.00000 -0.00000 -0.00478 D98 -3.14010 -0.00000 -0.00000 0.00000 0.00000 -3.14010 D99 3.12451 0.00000 -0.00000 -0.00000 -0.00000 3.12451 D100 -0.01082 0.00000 -0.00000 -0.00000 -0.00000 -0.01082 D101 -0.00135 -0.00000 -0.00000 0.00000 -0.00000 -0.00135 D102 -3.13954 -0.00000 -0.00000 0.00000 -0.00000 -3.13954 D103 3.13399 0.00000 -0.00000 -0.00000 -0.00000 3.13399 D104 -0.00420 -0.00000 -0.00000 0.00000 -0.00000 -0.00420 D105 0.00328 -0.00000 0.00000 -0.00000 0.00000 0.00328 D106 -3.14003 -0.00000 0.00000 -0.00000 -0.00000 -3.14003 D107 3.14146 0.00000 0.00000 -0.00000 0.00000 3.14146 D108 -0.00185 -0.00000 0.00000 -0.00000 -0.00000 -0.00185 D109 0.00090 0.00000 0.00000 0.00000 0.00000 0.00090 D110 3.14146 -0.00000 -0.00000 0.00000 -0.00000 3.14146 D111 -3.13897 0.00000 0.00000 -0.00000 0.00000 -3.13897 D112 0.00159 -0.00000 0.00000 0.00000 0.00000 0.00159 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 0.000032 0.000004 NO Predicted change in Energy=-4.986974D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.698586 5.255635 7.297019 2 9 0 -1.098337 8.020825 3.889139 3 9 0 3.916389 9.708289 4.006368 4 8 0 3.114791 5.639119 4.848455 5 1 0 3.293442 5.419489 3.912417 6 7 0 5.245576 7.458539 0.932373 7 7 0 4.379196 6.034002 2.446634 8 7 0 4.970329 7.082094 3.068878 9 7 0 2.057532 7.509889 8.469826 10 7 0 -0.507627 9.397674 15.390527 11 6 0 4.568158 6.309402 1.168470 12 6 0 5.475827 7.918208 2.150817 13 6 0 4.955341 7.170376 4.519010 14 6 0 3.553381 6.928340 5.047704 15 6 0 2.441462 8.032683 4.942323 16 6 0 1.081352 7.560678 4.600063 17 6 0 0.135998 8.437654 4.212752 18 6 0 0.376355 9.857377 4.376288 19 6 0 1.664932 10.258625 4.339041 20 6 0 2.680438 9.398548 4.454168 21 6 0 3.101052 7.551043 6.299581 22 6 0 2.320434 6.882273 7.360412 23 6 0 1.044178 5.475829 8.866485 24 6 0 1.333853 6.725493 9.339877 25 6 0 0.939462 7.282820 10.648355 26 6 0 0.403351 6.470802 11.655535 27 6 0 0.027320 7.009767 12.875259 28 6 0 0.189786 8.380478 13.107069 29 6 0 0.730943 9.201232 12.111701 30 6 0 1.101431 8.651343 10.894526 31 6 0 -0.195912 8.943267 14.370006 32 1 0 4.204459 5.657416 0.387782 33 1 0 5.989640 8.831503 2.410327 34 1 0 0.851260 6.506396 4.679720 35 1 0 -0.454275 10.488430 4.687034 36 1 0 3.741178 8.326408 6.707727 37 1 0 0.481591 4.685490 9.341274 38 1 0 0.286070 5.404498 11.497203 39 1 0 -0.385571 6.374026 13.650072 40 1 0 0.857370 10.262432 12.293595 41 1 0 1.521053 9.280563 10.118879 42 1 0 5.341374 8.145062 4.804013 43 1 0 5.601831 6.391982 4.932294 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.204104 0.000000 3 F 5.964325 5.292329 0.000000 4 O 2.854499 4.933888 4.231999 0.000000 5 H 3.745123 5.104430 4.334824 0.977917 0.000000 6 N 7.612007 7.021670 4.034546 4.815208 4.104779 7 N 5.596228 6.002637 4.018377 2.742881 1.924840 8 N 5.649552 6.195381 2.981036 2.948236 2.507542 9 N 2.566316 5.585988 5.311382 4.210926 5.164032 10 N 9.355679 11.598560 12.217507 11.763670 12.728751 11 C 6.848648 6.514612 4.475589 4.012960 3.153742 12 C 6.916664 6.800876 3.013188 4.248057 3.756279 13 C 4.689352 6.145487 2.789844 2.416797 2.489070 14 C 3.361194 4.916735 2.990698 1.376282 1.906064 15 C 3.715973 3.693171 2.420553 2.488238 2.935193 16 C 3.601079 2.338417 3.605848 2.808729 3.154503 17 C 4.698897 1.342407 3.993552 4.136317 4.378238 18 C 5.608475 2.405193 3.562429 5.051304 5.330987 19 C 5.812115 3.584106 2.341495 4.868412 5.123602 20 C 5.119528 4.061591 1.350570 3.804921 4.062287 21 C 2.868918 4.864750 3.252278 2.400293 3.206102 22 C 1.742603 5.003402 4.667232 2.913136 3.869774 23 C 1.714631 5.986764 7.055782 4.523126 5.441062 24 C 2.542987 6.107698 6.634220 4.952254 5.916330 25 C 3.989637 7.098188 7.672092 6.408794 7.374693 26 C 4.706477 8.060679 9.018455 7.374276 8.331493 27 C 6.081683 9.112612 10.053065 8.708658 9.671043 28 C 6.767406 9.314443 9.923377 9.180163 10.146022 29 C 6.299621 8.505889 8.723566 8.433630 9.385960 30 C 4.982919 7.369666 7.515840 7.048552 7.999978 31 C 8.198469 10.560012 11.175924 10.608396 11.573840 32 H 7.360597 6.779738 5.439368 4.591875 3.648234 33 H 7.421573 7.285843 2.759434 4.939690 4.600826 34 H 3.022023 2.592188 4.483362 2.429858 2.781074 35 H 6.231290 2.672177 4.491617 6.023297 6.351345 36 H 3.734849 5.608808 3.039348 3.327277 4.057636 37 H 2.446450 6.583799 8.092439 5.294201 6.157739 38 H 4.433836 8.163601 9.370936 7.229285 8.159258 39 H 6.779069 9.924505 11.073626 9.500583 10.453143 40 H 7.123302 8.915407 8.851147 9.049921 9.981618 41 H 4.918786 6.874432 6.579011 6.601324 7.521266 42 H 5.275772 6.505560 2.260642 3.352521 3.523879 43 H 4.703035 6.973776 3.833530 2.599846 2.704544 6 7 8 9 10 6 N 0.000000 7 N 2.252311 0.000000 8 N 2.186807 1.354668 0.000000 9 N 8.184098 6.621723 6.151230 0.000000 10 N 15.681129 14.238669 13.681848 7.618391 0.000000 11 C 1.354677 1.321081 2.090537 7.813719 15.413238 12 C 1.322467 2.200077 1.340690 7.195925 14.604125 13 C 3.609881 2.432701 1.452894 4.911366 12.369105 14 C 4.481136 2.871825 2.438675 3.779773 11.382592 15 C 4.926702 3.738717 3.287641 3.586642 10.941906 16 C 5.550058 4.224189 4.206865 3.991312 11.060449 17 C 6.150393 5.186660 5.149441 4.761903 11.237373 18 C 6.428396 5.862124 5.524139 5.009402 11.059214 19 C 5.680394 5.366179 4.757028 4.977256 11.295867 20 C 4.769340 4.270379 3.539574 4.481133 11.391564 21 C 5.780525 4.333621 3.761855 2.408441 9.953789 22 C 7.085776 5.394746 5.047686 1.301468 8.877382 23 C 9.194184 7.255921 7.183801 2.306864 7.768661 24 C 9.301884 7.567633 7.257861 1.376944 6.866001 25 C 10.628914 8.981066 8.587005 2.459193 5.390257 26 C 11.807158 10.040020 9.744827 3.736945 4.831835 27 C 13.040863 11.342273 10.981970 4.876446 3.509251 28 C 13.214923 11.691962 11.193956 5.074487 2.595237 29 C 12.181801 10.805305 10.209593 4.228916 3.510463 30 C 10.855469 9.431920 8.869706 2.845386 4.833229 31 C 14.573407 13.098177 12.564613 6.476473 1.159791 32 H 2.150476 2.100290 3.131220 8.565068 16.164023 33 H 2.150119 3.228136 2.129111 7.343410 14.526550 34 H 5.853135 4.201923 4.460153 4.102072 11.177095 35 H 7.467665 6.944333 6.606654 5.430506 10.759059 36 H 6.030848 4.880483 4.037369 2.570284 9.725789 37 H 10.054599 8.034044 8.076845 3.349663 7.731539 38 H 11.850376 9.953028 9.787404 4.090936 5.633239 39 H 13.950836 12.179312 11.880601 5.838996 3.490921 40 H 12.497821 11.280316 10.588975 4.861902 3.493138 41 H 10.078876 8.807525 8.150662 2.478402 5.649737 42 H 3.933203 3.307507 2.068398 4.962383 12.159529 43 H 4.154977 2.793116 2.085035 5.130878 12.479355 11 12 13 14 15 11 C 0.000000 12 C 2.092158 0.000000 13 C 3.480991 2.537419 0.000000 14 C 4.057254 3.614912 1.517758 0.000000 15 C 4.662027 4.124679 2.691163 1.570683 0.000000 16 C 5.049687 5.043614 3.894444 2.590591 1.479807 17 C 5.782832 5.747622 4.992580 3.828013 2.451823 18 C 6.359986 5.892173 5.311069 4.373048 2.813284 19 C 5.837603 4.978835 4.516245 3.893488 2.433468 20 C 4.888979 3.912930 3.184986 2.686306 1.470031 21 C 5.479267 4.794435 2.598794 1.469543 1.584042 22 C 6.612155 6.178151 3.885783 2.621240 2.680532 23 C 8.507215 8.408622 6.088450 4.794682 4.887633 24 C 8.798054 8.382189 6.045978 4.836342 4.719537 25 C 10.197215 9.653521 7.328629 6.190761 5.947866 26 C 11.284955 10.870357 8.493528 7.334539 7.187531 27 C 12.576113 12.063380 9.702478 8.585473 8.354994 28 C 12.883696 12.173552 9.895939 8.853013 8.476679 29 C 11.951619 11.107622 8.922941 7.939285 7.462665 30 C 10.587684 9.804349 7.595597 6.570094 6.132467 31 C 14.279851 13.510290 11.257028 10.248046 9.831893 32 H 1.080203 3.136216 4.463173 4.873810 5.430828 33 H 3.150208 1.079563 2.876745 4.063637 4.431556 34 H 5.116934 5.456663 4.160550 2.759512 2.219742 35 H 7.420876 6.942949 6.348359 5.372675 3.805412 36 H 5.952779 4.892960 2.757006 2.178425 2.211830 37 H 9.280724 9.332498 7.031595 5.735941 5.864774 38 H 11.217747 10.982133 8.579953 7.388739 7.383734 39 H 13.428849 12.998974 10.608289 9.477517 9.304201 40 H 12.375977 11.388655 9.316563 8.419477 7.843618 41 H 9.910725 8.999237 6.899693 5.948120 5.403804 42 H 4.145441 2.666269 1.086398 2.176400 2.905383 43 H 3.904058 3.175194 1.093001 2.120648 3.560890 16 17 18 19 20 16 C 0.000000 17 C 1.346399 0.000000 18 C 2.412866 1.449182 0.000000 19 C 2.772656 2.381076 1.350118 0.000000 20 C 2.440518 2.730526 2.350614 1.335755 0.000000 21 C 2.639629 3.732624 4.054899 3.638291 2.644946 22 C 3.100820 4.135062 4.640656 4.578005 3.861023 23 C 4.748719 5.590566 6.309185 6.615000 6.126468 24 C 4.819452 5.536584 5.946655 6.131965 5.729630 25 C 6.056333 6.587578 6.803254 7.013499 6.773128 26 C 7.171276 7.702922 8.028516 8.334884 8.100402 27 C 8.360224 8.780074 8.970129 9.279217 9.146589 28 C 8.592794 8.894663 8.856781 9.087453 9.061595 29 C 7.696681 7.958041 7.771286 7.899662 7.904257 30 C 6.388288 6.754542 6.668409 6.773129 6.673065 31 C 9.949610 10.175245 10.051741 10.286553 10.334627 32 H 5.578487 6.237987 6.942782 6.575163 5.731858 33 H 5.522792 6.137506 6.035428 4.945677 3.930604 34 H 1.082034 2.111733 3.398040 3.854523 3.429476 35 H 3.307181 2.186104 1.088457 2.159849 3.326935 36 H 3.478974 4.385727 4.370527 3.695259 2.711675 37 H 5.577230 6.363954 7.170117 7.581720 7.136641 38 H 7.269947 7.892134 8.399031 8.758031 8.443327 39 H 9.244602 9.674378 9.935660 10.295143 10.154447 40 H 8.157210 8.315661 7.942242 7.995443 8.094844 41 H 5.797299 6.124640 5.883911 5.863774 5.783343 42 H 4.304752 5.247012 5.269382 4.266096 2.962127 43 H 4.680914 5.880293 6.294736 5.549960 4.219311 21 22 23 24 25 21 C 0.000000 22 C 1.477153 0.000000 23 C 3.889247 2.423875 0.000000 24 C 3.612191 2.217251 1.367359 0.000000 25 C 4.863769 3.588606 2.539930 1.475897 0.000000 26 C 6.093501 4.721504 3.029757 2.508581 1.400429 27 C 7.278760 5.973957 4.411035 3.779784 2.421913 28 C 7.450189 6.309385 5.210520 4.270784 2.795020 29 C 6.490091 5.520761 4.950572 3.765075 2.421810 30 C 5.130562 4.135884 3.768304 2.485931 1.399889 31 C 8.828364 7.727490 6.621910 5.706216 4.230466 32 H 6.304974 7.325803 9.050345 9.461563 10.889513 33 H 5.010970 6.462656 8.797734 8.609895 9.786104 34 H 2.962567 3.079914 4.316050 4.690199 6.019570 35 H 4.885581 5.277341 6.696218 6.245481 6.910556 36 H 1.085143 2.128389 4.478822 3.909777 4.946437 37 H 4.932024 3.482960 1.080076 2.210875 2.943507 38 H 6.288645 4.841022 2.738703 2.738053 2.162304 39 H 8.220196 6.865901 5.072833 4.653786 3.404691 40 H 6.950823 6.156487 5.889953 4.632648 3.404650 41 H 4.480477 3.741650 4.033845 2.677736 2.146991 42 H 2.758374 4.154021 6.488018 6.216869 7.367267 43 H 3.076816 4.111412 6.090107 6.144400 7.429982 26 27 28 29 30 26 C 0.000000 27 C 1.385499 0.000000 28 C 2.408199 1.399635 0.000000 29 C 2.787589 2.425000 1.399015 0.000000 30 C 2.412719 2.787793 2.408279 1.386057 0.000000 31 C 3.720289 2.454083 1.435446 2.454699 3.721193 32 H 11.919408 13.236858 13.612968 12.730837 11.357115 33 H 11.056827 12.181247 12.176289 11.041162 9.793298 34 H 6.990271 8.252219 8.658518 7.906387 6.579301 35 H 8.089306 8.909548 8.703750 7.628060 6.657932 36 H 6.250214 7.318793 7.318940 6.247381 4.960155 37 H 2.923913 4.254136 5.283871 5.303712 4.304043 38 H 1.084356 2.131402 3.384877 3.871783 3.401476 39 H 2.147077 1.083965 2.156788 3.406799 3.871741 40 H 3.871655 3.406926 2.156191 1.084074 2.147689 41 H 3.391951 3.871096 3.392890 2.145205 1.083341 42 H 8.609912 9.730009 9.774201 8.704819 7.438265 43 H 8.498964 9.723555 10.003564 9.119283 7.804263 31 32 33 34 35 31 C 0.000000 32 H 15.022072 0.000000 33 H 13.465046 4.165620 0.000000 34 H 10.046719 5.512299 6.079409 0.000000 35 H 9.808885 7.970324 7.032272 4.190593 0.000000 36 H 8.636649 6.876035 4.876305 3.972012 5.134137 37 H 6.623883 9.745224 9.775789 5.018211 7.497460 38 H 4.583469 11.782910 11.262611 6.929048 8.530702 39 H 2.674934 14.052410 13.153493 9.056185 9.862509 40 H 2.676020 13.196877 11.227945 8.489932 7.722128 41 H 4.597153 10.724836 8.921419 6.142400 5.904727 42 H 11.081827 5.194618 2.573166 4.781401 6.252568 43 H 11.366322 4.810907 3.530153 4.758657 7.315563 36 37 38 39 40 36 H 0.000000 37 H 5.551285 0.000000 38 H 6.588961 2.281059 0.000000 39 H 8.308911 4.708382 2.454777 0.000000 40 H 6.577725 6.321368 4.955819 4.301701 0.000000 41 H 4.180350 4.774919 4.295211 4.955047 2.476677 42 H 2.493520 7.494856 8.824148 10.685842 8.982393 43 H 3.218105 6.969080 8.504732 10.575866 9.574918 41 42 43 41 H 0.000000 42 H 6.643194 0.000000 43 H 7.203980 1.776959 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3249899 0.0642609 0.0618946 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.0071770025 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2862.9730559587 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ 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-94797.chk" B after Tr= 0.000011 -0.000005 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= 36561243. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1267. Iteration 1 A*A^-1 deviation from orthogonality is 3.33D-15 for 1807 1314. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1267. Iteration 1 A^-1*A deviation from orthogonality is 2.27D-15 for 2255 2164. Error on total polarization charges = 0.00838 SCF Done: E(RwB97XD) = -1754.31092692 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 0.000001569 -0.000000222 0.000000051 2 9 -0.000000348 -0.000002465 -0.000000228 3 9 -0.000001353 0.000001117 -0.000000033 4 8 0.000001493 0.000000564 0.000000108 5 1 0.000001654 0.000000608 0.000000179 6 7 0.000000344 0.000001821 0.000000135 7 7 0.000001276 0.000001262 0.000000185 8 7 0.000000529 0.000001765 0.000000234 9 7 0.000000115 -0.000000047 -0.000000141 10 7 -0.000001607 -0.000001365 -0.000000069 11 6 0.000001177 0.000001384 0.000000162 12 6 -0.000000100 0.000002069 0.000000065 13 6 0.000000480 0.000001839 0.000000110 14 6 0.000000426 0.000000814 0.000000120 15 6 -0.000000517 0.000000089 -0.000000082 16 6 0.000000245 -0.000000852 0.000000042 17 6 -0.000000185 -0.000001753 -0.000000036 18 6 -0.000001781 -0.000001459 -0.000000219 19 6 -0.000001669 -0.000000051 -0.000000257 20 6 -0.000000908 -0.000000182 0.000000057 21 6 0.000000031 0.000000609 0.000000137 22 6 0.000000492 0.000000189 0.000000057 23 6 0.000001387 -0.000000754 0.000000025 24 6 0.000000497 -0.000000387 0.000000036 25 6 0.000000031 -0.000000669 -0.000000008 26 6 0.000000516 -0.000001002 0.000000025 27 6 0.000000146 -0.000000917 -0.000000010 28 6 -0.000000834 -0.000000929 0.000000040 29 6 -0.000001406 -0.000000845 0.000000098 30 6 -0.000000894 -0.000000457 -0.000000051 31 6 -0.000001160 -0.000001461 -0.000000698 32 1 0.000001645 0.000001063 0.000000202 33 1 -0.000000705 0.000002442 0.000000109 34 1 0.000000874 -0.000000873 -0.000000004 35 1 -0.000001936 -0.000001916 -0.000000313 36 1 -0.000000514 0.000001072 0.000000011 37 1 0.000001889 -0.000001061 0.000000102 38 1 0.000001278 -0.000001058 0.000000007 39 1 0.000000540 -0.000001413 -0.000000096 40 1 -0.000002037 -0.000000684 -0.000000221 41 1 -0.000001275 -0.000000276 -0.000000141 42 1 -0.000000318 0.000002097 0.000000104 43 1 0.000000916 0.000002293 0.000000205 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002465 RMS 0.000000967 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000438 RMS 0.000000092 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= -4.23D-11 DEPred=-4.99D-11 R= 8.48D-01 Trust test= 8.48D-01 RLast= 9.90D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 ITU= -1 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 0 0 -1 -1 0 ITU= -1 -1 0 -1 0 0 0 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 -1 -1 ITU= 0 0 0 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 -1 0 0 -1 0 ITU= -1 -1 0 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 Eigenvalues --- 0.00221 0.00268 0.00364 0.00982 0.01164 Eigenvalues --- 0.01276 0.01558 0.01590 0.01688 0.01818 Eigenvalues --- 0.01867 0.01975 0.01990 0.02057 0.02102 Eigenvalues --- 0.02117 0.02144 0.02158 0.02165 0.02198 Eigenvalues --- 0.02212 0.02226 0.02257 0.02274 0.02391 Eigenvalues --- 0.02466 0.02530 0.02553 0.02601 0.02808 Eigenvalues --- 0.03241 0.03550 0.05079 0.05411 0.05500 Eigenvalues --- 0.05827 0.06322 0.06630 0.07126 0.07309 Eigenvalues --- 0.07927 0.08263 0.09242 0.10426 0.12347 Eigenvalues --- 0.13162 0.15153 0.15855 0.15914 0.15969 Eigenvalues --- 0.15994 0.16002 0.16010 0.16038 0.16131 Eigenvalues --- 0.16734 0.17801 0.19288 0.20636 0.20838 Eigenvalues --- 0.22017 0.22683 0.22863 0.22987 0.23846 Eigenvalues --- 0.24036 0.24290 0.24661 0.24779 0.25018 Eigenvalues --- 0.25125 0.25535 0.25858 0.26033 0.28261 Eigenvalues --- 0.29539 0.30095 0.30459 0.30981 0.32474 Eigenvalues --- 0.33237 0.34041 0.34414 0.34843 0.35014 Eigenvalues --- 0.35158 0.35204 0.35291 0.35391 0.35418 Eigenvalues --- 0.35447 0.35474 0.35625 0.35705 0.35792 Eigenvalues --- 0.36005 0.36223 0.36906 0.40672 0.42211 Eigenvalues --- 0.42425 0.42616 0.44231 0.45842 0.46643 Eigenvalues --- 0.46832 0.47933 0.48364 0.49100 0.50498 Eigenvalues --- 0.51287 0.51421 0.52036 0.52742 0.53523 Eigenvalues --- 0.55032 0.56215 0.56862 0.58200 0.61259 Eigenvalues --- 0.64732 0.68179 1.28582 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 149 148 147 146 145 144 143 142 141 140 RFO step: Lambda=-1.61785565D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.49476 0.50524 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002328 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29304 -0.00000 -0.00000 0.00000 -0.00000 3.29304 R2 3.24018 0.00000 0.00000 -0.00000 -0.00000 3.24018 R3 2.53678 0.00000 -0.00000 0.00000 0.00000 2.53678 R4 2.55221 0.00000 0.00000 -0.00000 -0.00000 2.55221 R5 1.84800 -0.00000 0.00000 -0.00000 -0.00000 1.84800 R6 2.60080 -0.00000 -0.00000 0.00000 0.00000 2.60080 R7 2.55997 -0.00000 -0.00000 0.00000 0.00000 2.55997 R8 2.49910 -0.00000 -0.00000 0.00000 0.00000 2.49910 R9 2.55995 0.00000 0.00000 -0.00000 -0.00000 2.55995 R10 2.49648 0.00000 0.00000 -0.00000 0.00000 2.49648 R11 2.53354 0.00000 0.00000 -0.00000 -0.00000 2.53354 R12 2.74557 -0.00000 -0.00000 0.00000 0.00000 2.74557 R13 2.45942 -0.00000 0.00000 0.00000 0.00000 2.45942 R14 2.60205 0.00000 -0.00000 0.00000 -0.00000 2.60205 R15 2.19169 0.00000 -0.00000 0.00000 0.00000 2.19169 R16 2.04129 -0.00000 0.00000 -0.00000 -0.00000 2.04129 R17 2.04008 0.00000 -0.00000 -0.00000 -0.00000 2.04008 R18 2.86815 0.00000 0.00000 -0.00000 -0.00000 2.86815 R19 2.05299 -0.00000 -0.00000 0.00000 -0.00000 2.05299 R20 2.06547 -0.00000 -0.00000 -0.00000 -0.00000 2.06547 R21 2.96816 -0.00000 0.00000 -0.00000 -0.00000 2.96816 R22 2.77703 -0.00000 -0.00000 0.00000 0.00000 2.77703 R23 2.79643 -0.00000 -0.00000 0.00000 -0.00000 2.79643 R24 2.77796 -0.00000 -0.00000 0.00000 -0.00000 2.77796 R25 2.99341 0.00000 -0.00000 0.00000 0.00000 2.99341 R26 2.54433 -0.00000 0.00000 -0.00000 -0.00000 2.54433 R27 2.04475 -0.00000 -0.00000 -0.00000 -0.00000 2.04475 R28 2.73856 0.00000 -0.00000 0.00000 0.00000 2.73856 R29 2.55135 0.00000 0.00000 -0.00000 0.00000 2.55135 R30 2.05689 0.00000 0.00000 -0.00000 -0.00000 2.05689 R31 2.52421 0.00000 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D90 0.02182 -0.00000 -0.00000 -0.00000 -0.00000 0.02181 D91 0.00884 -0.00000 -0.00000 -0.00000 -0.00000 0.00884 D92 -3.12024 -0.00000 -0.00000 -0.00000 -0.00000 -3.12024 D93 3.13425 0.00000 0.00000 0.00000 0.00000 3.13426 D94 -0.00632 0.00000 0.00000 0.00000 0.00000 -0.00632 D95 -0.00689 0.00000 0.00000 0.00000 0.00000 -0.00689 D96 3.13573 -0.00000 0.00000 0.00000 0.00000 3.13573 D97 -0.00478 -0.00000 0.00000 -0.00000 0.00000 -0.00478 D98 -3.14010 -0.00000 -0.00000 -0.00000 -0.00000 -3.14010 D99 3.12451 -0.00000 0.00000 0.00000 0.00000 3.12451 D100 -0.01082 0.00000 0.00000 0.00000 0.00000 -0.01082 D101 -0.00135 0.00000 0.00000 0.00000 0.00000 -0.00135 D102 -3.13954 0.00000 0.00000 0.00000 0.00000 -3.13954 D103 3.13399 0.00000 0.00000 0.00000 0.00000 3.13399 D104 -0.00420 0.00000 0.00000 0.00000 0.00000 -0.00420 D105 0.00328 0.00000 -0.00000 -0.00000 -0.00000 0.00328 D106 -3.14003 0.00000 0.00000 -0.00000 -0.00000 -3.14003 D107 3.14146 -0.00000 -0.00000 -0.00000 -0.00000 3.14146 D108 -0.00185 0.00000 0.00000 -0.00000 -0.00000 -0.00185 D109 0.00090 -0.00000 -0.00000 -0.00000 -0.00000 0.00090 D110 3.14146 0.00000 0.00000 -0.00000 -0.00000 3.14146 D111 -3.13897 -0.00000 -0.00000 -0.00000 -0.00000 -3.13897 D112 0.00159 0.00000 -0.00000 -0.00000 -0.00000 0.00159 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000119 0.000006 NO RMS Displacement 0.000023 0.000004 NO Predicted change in Energy=-3.445484D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.698556 5.255648 7.297009 2 9 0 -1.098338 8.020799 3.889103 3 9 0 3.916376 9.708294 4.006366 4 8 0 3.114797 5.639121 4.848462 5 1 0 3.293452 5.419488 3.912424 6 7 0 5.245591 7.458539 0.932383 7 7 0 4.379209 6.034004 2.446645 8 7 0 4.970335 7.082101 3.068888 9 7 0 2.057526 7.509892 8.469827 10 7 0 -0.507586 9.397664 15.390549 11 6 0 4.568178 6.309400 1.168481 12 6 0 5.475832 7.918215 2.150827 13 6 0 4.955340 7.170387 4.519020 14 6 0 3.553379 6.928346 5.047707 15 6 0 2.441453 8.032680 4.942313 16 6 0 1.081349 7.560666 4.600044 17 6 0 0.135992 8.437636 4.212725 18 6 0 0.376339 9.857361 4.376261 19 6 0 1.664914 10.258618 4.339023 20 6 0 2.680424 9.398546 4.454158 21 6 0 3.101037 7.551051 6.299579 22 6 0 2.320419 6.882280 7.360409 23 6 0 1.044154 5.475840 8.866478 24 6 0 1.333842 6.725499 9.339876 25 6 0 0.939461 7.282822 10.648359 26 6 0 0.403330 6.470806 11.655530 27 6 0 0.027309 7.009769 12.875258 28 6 0 0.189806 8.380474 13.107081 29 6 0 0.730982 9.201225 12.111722 30 6 0 1.101460 8.651340 10.894542 31 6 0 -0.195881 8.943260 14.370023 32 1 0 4.204485 5.657409 0.387794 33 1 0 5.989641 8.831512 2.410336 34 1 0 0.851263 6.506383 4.679699 35 1 0 -0.454298 10.488409 4.687000 36 1 0 3.741155 8.326422 6.707725 37 1 0 0.481563 4.685502 9.341264 38 1 0 0.286025 5.404507 11.497188 39 1 0 -0.385597 6.374030 13.650064 40 1 0 0.857433 10.262421 12.293626 41 1 0 1.521096 9.280558 10.118902 42 1 0 5.341366 8.145076 4.804022 43 1 0 5.601832 6.391998 4.932310 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.204085 0.000000 3 F 5.964320 5.292329 0.000000 4 O 2.854501 4.933889 4.232000 0.000000 5 H 3.745124 5.104428 4.334826 0.977917 0.000000 6 N 7.612007 7.021663 4.034548 4.815209 4.104780 7 N 5.596229 6.002630 4.018377 2.742881 1.924840 8 N 5.649555 6.195377 2.981038 2.948236 2.507543 9 N 2.566316 5.586013 5.311382 4.210925 5.164031 10 N 9.355679 11.598621 12.217510 11.763668 12.728751 11 C 6.848648 6.514604 4.475591 4.012960 3.153743 12 C 6.916666 6.800870 3.013190 4.248057 3.756280 13 C 4.689360 6.145487 2.789844 2.416797 2.489071 14 C 3.361197 4.916735 2.990697 1.376282 1.906064 15 C 3.715966 3.693170 2.420553 2.488238 2.935191 16 C 3.601066 2.338417 3.605847 2.808729 3.154499 17 C 4.698879 1.342407 3.993551 4.136317 4.378236 18 C 5.608457 2.405193 3.562429 5.051304 5.330985 19 C 5.812101 3.584107 2.341495 4.868412 5.123602 20 C 5.119518 4.061590 1.350569 3.804921 4.062287 21 C 2.868918 4.864751 3.252276 2.400293 3.206102 22 C 1.742603 5.003408 4.667231 2.913136 3.869774 23 C 1.714631 5.986764 7.055779 4.523127 5.441063 24 C 2.542987 6.107718 6.634220 4.952254 5.916330 25 C 3.989637 7.098223 7.672092 6.408794 7.374693 26 C 4.706477 8.060700 9.018455 7.374275 8.331492 27 C 6.081683 9.112643 10.053066 8.708658 9.671043 28 C 6.767407 9.314494 9.923379 9.180162 10.146022 29 C 6.299622 8.505956 8.723569 8.433629 9.385961 30 C 4.982920 7.369727 7.515842 7.048552 7.999979 31 C 8.198469 10.560069 11.175926 10.608395 11.573840 32 H 7.360595 6.779728 5.439370 4.591875 3.648234 33 H 7.421576 7.285839 2.759436 4.939691 4.600827 34 H 3.022012 2.592188 4.483361 2.429858 2.781068 35 H 6.231269 2.672177 4.491618 6.023296 6.351343 36 H 3.734852 5.608808 3.039344 3.327277 4.057636 37 H 2.446450 6.583794 8.092436 5.294203 6.157740 38 H 4.433837 8.163602 9.370937 7.229285 8.159258 39 H 6.779069 9.924526 11.073627 9.500582 10.453142 40 H 7.123303 8.915488 8.851151 9.049921 9.981619 41 H 4.918787 6.874505 6.579014 6.601324 7.521268 42 H 5.275779 6.505560 2.260642 3.352521 3.523879 43 H 4.703048 6.973776 3.833531 2.599846 2.704544 6 7 8 9 10 6 N 0.000000 7 N 2.252311 0.000000 8 N 2.186807 1.354668 0.000000 9 N 8.184098 6.621721 6.151228 0.000000 10 N 15.681129 14.238667 13.681841 7.618390 0.000000 11 C 1.354677 1.321081 2.090537 7.813719 15.413239 12 C 1.322467 2.200077 1.340690 7.195923 14.604119 13 C 3.609881 2.432701 1.452894 4.911361 12.369093 14 C 4.481136 2.871824 2.438674 3.779772 11.382589 15 C 4.926699 3.738712 3.287639 3.586651 10.941921 16 C 5.550052 4.224182 4.206861 3.991331 11.060482 17 C 6.150387 5.186654 5.149438 4.761924 11.237419 18 C 6.428394 5.862120 5.524137 5.009420 11.059258 19 C 5.680395 5.366178 4.757028 4.977267 11.295894 20 C 4.769340 4.270377 3.539573 4.481140 11.391578 21 C 5.780524 4.333620 3.761855 2.408441 9.953787 22 C 7.085776 5.394745 5.047686 1.301468 8.877382 23 C 9.194184 7.255922 7.183803 2.306864 7.768661 24 C 9.301885 7.567633 7.257860 1.376944 6.866001 25 C 10.628914 8.981065 8.587002 2.459193 5.390256 26 C 11.807159 10.040020 9.744826 3.736946 4.831834 27 C 13.040864 11.342272 10.981969 4.876446 3.509251 28 C 13.214923 11.691960 11.193951 5.074487 2.595237 29 C 12.181800 10.805303 10.209586 4.228915 3.510462 30 C 10.855469 9.431918 8.869700 2.845384 4.833229 31 C 14.573406 13.098174 12.564607 6.476472 1.159791 32 H 2.150476 2.100290 3.131220 8.565068 16.164027 33 H 2.150119 3.228136 2.129111 7.343408 14.526541 34 H 5.853127 4.201914 4.460148 4.102094 11.177132 35 H 7.467663 6.944329 6.606653 5.430525 10.759113 36 H 6.030848 4.880482 4.037370 2.570278 9.725779 37 H 10.054600 8.034045 8.076847 3.349663 7.731541 38 H 11.850378 9.953028 9.787407 4.090939 5.633238 39 H 13.950837 12.179311 11.880600 5.838997 3.490921 40 H 12.497821 11.280313 10.588965 4.861901 3.493137 41 H 10.078876 8.807523 8.150654 2.478399 5.649736 42 H 3.933204 3.307507 2.068398 4.962378 12.159513 43 H 4.154977 2.793116 2.085035 5.130869 12.479334 11 12 13 14 15 11 C 0.000000 12 C 2.092158 0.000000 13 C 3.480991 2.537419 0.000000 14 C 4.057253 3.614911 1.517758 0.000000 15 C 4.662023 4.124676 2.691162 1.570682 0.000000 16 C 5.049680 5.043609 3.894443 2.590591 1.479807 17 C 5.782826 5.747618 4.992579 3.828013 2.451823 18 C 6.359983 5.892171 5.311069 4.373048 2.813284 19 C 5.837602 4.978834 4.516245 3.893488 2.433468 20 C 4.888978 3.912930 3.184986 2.686306 1.470031 21 C 5.479266 4.794435 2.598795 1.469543 1.584042 22 C 6.612154 6.178150 3.885783 2.621240 2.680534 23 C 8.507216 8.408623 6.088453 4.794684 4.887632 24 C 8.798054 8.382188 6.045976 4.836342 4.719543 25 C 10.197216 9.653519 7.328623 6.190761 5.947876 26 C 11.284955 10.870357 8.493526 7.334540 7.187537 27 C 12.576114 12.063379 9.702474 8.585473 8.355002 28 C 12.883697 12.173548 9.895929 8.853011 8.476692 29 C 11.951621 11.107617 8.922927 7.939282 7.462683 30 C 10.587685 9.804344 7.595584 6.570091 6.132484 31 C 14.279852 13.510285 11.257016 10.248043 9.831907 32 H 1.080203 3.136216 4.463173 4.873809 5.430823 33 H 3.150208 1.079563 2.876745 4.063637 4.431555 34 H 5.116924 5.456657 4.160549 2.759513 2.219742 35 H 7.420872 6.942947 6.348359 5.372674 3.805412 36 H 5.952778 4.892960 2.757008 2.178425 2.211829 37 H 9.280725 9.332499 7.031599 5.735942 5.864771 38 H 11.217747 10.982135 8.579958 7.388741 7.383736 39 H 13.428849 12.998974 10.608288 9.477518 9.304207 40 H 12.375979 11.388647 9.316545 8.419473 7.843639 41 H 9.910727 8.999230 6.899676 5.948116 5.403825 42 H 4.145441 2.666269 1.086398 2.176400 2.905384 43 H 3.904058 3.175194 1.093001 2.120648 3.560890 16 17 18 19 20 16 C 0.000000 17 C 1.346399 0.000000 18 C 2.412866 1.449182 0.000000 19 C 2.772656 2.381077 1.350118 0.000000 20 C 2.440517 2.730525 2.350614 1.335755 0.000000 21 C 2.639631 3.732624 4.054898 3.638289 2.644945 22 C 3.100825 4.135066 4.640657 4.578004 3.861022 23 C 4.748720 5.590564 6.309180 6.614995 6.126465 24 C 4.819467 5.536599 5.946667 6.131971 5.729634 25 C 6.056355 6.587605 6.803276 7.013512 6.773135 26 C 7.171289 7.702937 8.028527 8.334890 8.100406 27 C 8.360243 8.780097 8.970148 9.279229 9.146596 28 C 8.592823 8.894703 8.856817 9.087476 9.061608 29 C 7.696720 7.958093 7.771335 7.899694 7.904274 30 C 6.388324 6.754590 6.668454 6.773157 6.673080 31 C 9.949642 10.175289 10.051781 10.286578 10.334641 32 H 5.578479 6.237980 6.942778 6.575162 5.731857 33 H 5.522789 6.137503 6.035427 4.945678 3.930604 34 H 1.082034 2.111732 3.398040 3.854524 3.429475 35 H 3.307182 2.186104 1.088457 2.159849 3.326935 36 H 3.478975 4.385726 4.370524 3.695254 2.711672 37 H 5.577229 6.363949 7.170108 7.581712 7.136636 38 H 7.269949 7.892134 8.399028 8.758028 8.443327 39 H 9.244615 9.674394 9.935672 10.295150 10.154451 40 H 8.157256 8.315725 7.942304 7.995483 8.094865 41 H 5.797344 6.124701 5.883970 5.863812 5.783363 42 H 4.304752 5.247012 5.269382 4.266097 2.962128 43 H 4.680914 5.880293 6.294736 5.549961 4.219311 21 22 23 24 25 21 C 0.000000 22 C 1.477153 0.000000 23 C 3.889246 2.423875 0.000000 24 C 3.612190 2.217251 1.367360 0.000000 25 C 4.863768 3.588606 2.539930 1.475898 0.000000 26 C 6.093502 4.721505 3.029757 2.508581 1.400429 27 C 7.278760 5.973958 4.411035 3.779784 2.421913 28 C 7.450188 6.309385 5.210520 4.270784 2.795020 29 C 6.490088 5.520760 4.950573 3.765075 2.421810 30 C 5.130559 4.135884 3.768306 2.485931 1.399889 31 C 8.828362 7.727489 6.621910 5.706216 4.230465 32 H 6.304973 7.325802 9.050345 9.461563 10.889516 33 H 5.010970 6.462656 8.797735 8.609894 9.786101 34 H 2.962571 3.079923 4.316057 4.690218 6.019596 35 H 4.885580 5.277342 6.696211 6.245493 6.910582 36 H 1.085143 2.128387 4.478822 3.909773 4.946431 37 H 4.932024 3.482960 1.080076 2.210875 2.943508 38 H 6.288648 4.841024 2.738701 2.738054 2.162304 39 H 8.220197 6.865902 5.072833 4.653786 3.404691 40 H 6.950819 6.156485 5.889955 4.632648 3.404650 41 H 4.480473 3.741649 4.033846 2.677736 2.146991 42 H 2.758375 4.154021 6.488020 6.216866 7.367260 43 H 3.076817 4.111413 6.090111 6.144396 7.429972 26 27 28 29 30 26 C 0.000000 27 C 1.385499 0.000000 28 C 2.408199 1.399635 0.000000 29 C 2.787589 2.425000 1.399015 0.000000 30 C 2.412719 2.787793 2.408279 1.386057 0.000000 31 C 3.720289 2.454083 1.435446 2.454698 3.721192 32 H 11.919408 13.236860 13.612972 12.730843 11.357119 33 H 11.056827 12.181246 12.176283 11.041153 9.793290 34 H 6.990289 8.252242 8.658551 7.906428 6.579340 35 H 8.089318 8.909571 8.703794 7.628121 6.657987 36 H 6.250213 7.318790 7.318931 6.247367 4.960141 37 H 2.923912 4.254136 5.283873 5.303715 4.304046 38 H 1.084356 2.131402 3.384877 3.871783 3.401476 39 H 2.147076 1.083965 2.156788 3.406798 3.871741 40 H 3.871655 3.406926 2.156191 1.084074 2.147688 41 H 3.391951 3.871096 3.392889 2.145205 1.083341 42 H 8.609910 9.730004 9.774189 8.704802 7.438249 43 H 8.498960 9.723547 10.003547 9.119259 7.804242 31 32 33 34 35 31 C 0.000000 32 H 15.022076 0.000000 33 H 13.465039 4.165620 0.000000 34 H 10.046754 5.512287 6.079404 0.000000 35 H 9.808935 7.970320 7.032272 4.190593 0.000000 36 H 8.636640 6.876034 4.876306 3.972015 5.134134 37 H 6.623884 9.745224 9.775791 5.018215 7.497448 38 H 4.583468 11.782909 11.262614 6.929054 8.530697 39 H 2.674934 14.052410 13.153493 9.056202 9.862523 40 H 2.676019 13.196884 11.227933 8.489979 7.722206 41 H 4.597152 10.724843 8.921408 6.142447 5.904798 42 H 11.081813 5.194618 2.573166 4.781401 6.252569 43 H 11.366303 4.810907 3.530153 4.758656 7.315563 36 37 38 39 40 36 H 0.000000 37 H 5.551285 0.000000 38 H 6.588966 2.281055 0.000000 39 H 8.308910 4.708381 2.454776 0.000000 40 H 6.577707 6.321371 4.955819 4.301701 0.000000 41 H 4.180330 4.774922 4.295211 4.955047 2.476677 42 H 2.493522 7.494859 8.824153 10.685840 8.982371 43 H 3.218108 6.969086 8.504738 10.575863 9.574888 41 42 43 41 H 0.000000 42 H 6.643172 0.000000 43 H 7.203952 1.776959 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3249892 0.0642607 0.0618947 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.0068184339 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2862.9726973975 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ 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-94797.chk" B after Tr= -0.000003 -0.000003 0.000002 Rot= 1.000000 0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36561243. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1855. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 1876 1807. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1855. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3126 512. Error on total polarization charges = 0.00838 SCF Done: E(RwB97XD) = -1754.31092692 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 0.000001673 -0.000000385 0.000000138 2 9 -0.000000069 -0.000002414 -0.000000124 3 9 -0.000001317 0.000001060 -0.000000081 4 8 0.000001478 0.000000668 0.000000230 5 1 0.000001662 0.000000608 0.000000105 6 7 0.000000263 0.000001881 0.000000168 7 7 0.000001400 0.000001272 0.000000111 8 7 0.000000341 0.000001873 0.000000172 9 7 -0.000000124 0.000000035 0.000000010 10 7 -0.000001659 -0.000001418 -0.000000282 11 6 0.000001069 0.000001337 0.000000199 12 6 0.000000214 0.000001905 0.000000129 13 6 0.000000343 0.000001861 0.000000144 14 6 0.000000375 0.000000536 0.000000056 15 6 0.000000064 0.000000357 0.000000107 16 6 0.000000062 -0.000000919 -0.000000059 17 6 -0.000000729 -0.000001437 -0.000000186 18 6 -0.000001310 -0.000001359 -0.000000163 19 6 -0.000001751 -0.000000722 -0.000000136 20 6 -0.000001381 0.000000433 -0.000000157 21 6 0.000000211 0.000000599 -0.000000070 22 6 0.000000354 0.000000155 0.000000067 23 6 0.000001430 -0.000000598 0.000000050 24 6 0.000000479 -0.000000508 0.000000036 25 6 0.000000088 -0.000000634 -0.000000053 26 6 0.000000601 -0.000000942 -0.000000032 27 6 0.000000174 -0.000001182 -0.000000082 28 6 -0.000000853 -0.000001078 -0.000000151 29 6 -0.000001356 -0.000000723 -0.000000214 30 6 -0.000000907 -0.000000567 -0.000000126 31 6 -0.000001235 -0.000001181 0.000000009 32 1 0.000001609 0.000001079 0.000000166 33 1 -0.000000678 0.000002450 0.000000098 34 1 0.000000817 -0.000001168 0.000000018 35 1 -0.000001923 -0.000001959 -0.000000258 36 1 -0.000000457 0.000001088 0.000000066 37 1 0.000001926 -0.000001031 0.000000083 38 1 0.000001346 -0.000001087 0.000000045 39 1 0.000000567 -0.000001422 -0.000000025 40 1 -0.000002117 -0.000000588 -0.000000200 41 1 -0.000001330 -0.000000273 -0.000000127 42 1 -0.000000298 0.000002129 0.000000103 43 1 0.000000945 0.000002271 0.000000218 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002450 RMS 0.000000967 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000212 RMS 0.000000056 Search for a local minimum. Step number 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= -2.18D-11 DEPred=-3.45D-11 R= 6.34D-01 Trust test= 6.34D-01 RLast= 6.27D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 ITU= 0 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 0 0 -1 -1 ITU= 0 -1 -1 0 -1 0 0 0 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 -1 ITU= -1 0 0 0 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 -1 0 0 -1 ITU= 0 -1 -1 0 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 Eigenvalues --- 0.00221 0.00268 0.00364 0.00982 0.01164 Eigenvalues --- 0.01276 0.01558 0.01590 0.01688 0.01818 Eigenvalues --- 0.01867 0.01975 0.01990 0.02057 0.02102 Eigenvalues --- 0.02117 0.02144 0.02158 0.02165 0.02198 Eigenvalues --- 0.02212 0.02226 0.02257 0.02274 0.02391 Eigenvalues --- 0.02466 0.02530 0.02553 0.02601 0.02808 Eigenvalues --- 0.03241 0.03550 0.05079 0.05411 0.05500 Eigenvalues --- 0.05827 0.06322 0.06630 0.07126 0.07309 Eigenvalues --- 0.07927 0.08263 0.09242 0.10426 0.12347 Eigenvalues --- 0.13162 0.15153 0.15855 0.15914 0.15969 Eigenvalues --- 0.15994 0.16002 0.16010 0.16038 0.16131 Eigenvalues --- 0.16734 0.17801 0.19288 0.20636 0.20838 Eigenvalues --- 0.22017 0.22683 0.22863 0.22987 0.23846 Eigenvalues --- 0.24036 0.24290 0.24661 0.24779 0.25018 Eigenvalues --- 0.25125 0.25535 0.25858 0.26033 0.28261 Eigenvalues --- 0.29539 0.30095 0.30459 0.30981 0.32474 Eigenvalues --- 0.33237 0.34041 0.34414 0.34843 0.35014 Eigenvalues --- 0.35158 0.35204 0.35291 0.35391 0.35418 Eigenvalues --- 0.35447 0.35474 0.35625 0.35705 0.35792 Eigenvalues --- 0.36005 0.36223 0.36906 0.40672 0.42211 Eigenvalues --- 0.42425 0.42616 0.44231 0.45842 0.46643 Eigenvalues --- 0.46832 0.47933 0.48364 0.49100 0.50498 Eigenvalues --- 0.51287 0.51421 0.52036 0.52742 0.53523 Eigenvalues --- 0.55032 0.56215 0.56862 0.58200 0.61259 Eigenvalues --- 0.64732 0.68179 1.28582 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 150 149 148 147 146 145 144 143 142 141 RFO step: Lambda=-7.02656256D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.57215 0.42785 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001036 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29304 0.00000 0.00000 -0.00000 -0.00000 3.29304 R2 3.24018 -0.00000 0.00000 0.00000 0.00000 3.24018 R3 2.53678 -0.00000 -0.00000 0.00000 -0.00000 2.53678 R4 2.55221 0.00000 0.00000 0.00000 0.00000 2.55221 R5 1.84800 0.00000 0.00000 0.00000 0.00000 1.84800 R6 2.60080 -0.00000 -0.00000 -0.00000 -0.00000 2.60080 R7 2.55997 0.00000 -0.00000 -0.00000 -0.00000 2.55997 R8 2.49910 -0.00000 -0.00000 -0.00000 -0.00000 2.49910 R9 2.55995 0.00000 0.00000 0.00000 0.00000 2.55995 R10 2.49648 -0.00000 -0.00000 0.00000 0.00000 2.49648 R11 2.53354 -0.00000 0.00000 0.00000 0.00000 2.53354 R12 2.74557 0.00000 -0.00000 -0.00000 -0.00000 2.74557 R13 2.45942 0.00000 -0.00000 -0.00000 -0.00000 2.45942 R14 2.60205 -0.00000 0.00000 0.00000 0.00000 2.60205 R15 2.19169 -0.00000 -0.00000 0.00000 -0.00000 2.19169 R16 2.04129 0.00000 0.00000 0.00000 0.00000 2.04129 R17 2.04008 0.00000 0.00000 0.00000 0.00000 2.04008 R18 2.86815 0.00000 0.00000 0.00000 0.00000 2.86815 R19 2.05299 0.00000 0.00000 -0.00000 0.00000 2.05299 R20 2.06547 0.00000 0.00000 0.00000 0.00000 2.06547 R21 2.96816 0.00000 0.00000 0.00000 0.00000 2.96816 R22 2.77703 -0.00000 -0.00000 -0.00000 -0.00000 2.77703 R23 2.79643 0.00000 0.00000 -0.00000 0.00000 2.79643 R24 2.77796 0.00000 0.00000 -0.00000 0.00000 2.77796 R25 2.99341 -0.00000 -0.00000 -0.00000 -0.00000 2.99341 R26 2.54433 0.00000 0.00000 0.00000 0.00000 2.54433 R27 2.04475 0.00000 0.00000 0.00000 0.00000 2.04475 R28 2.73856 -0.00000 -0.00000 -0.00000 -0.00000 2.73856 R29 2.55135 -0.00000 -0.00000 0.00000 0.00000 2.55135 R30 2.05689 -0.00000 0.00000 0.00000 0.00000 2.05689 R31 2.52421 -0.00000 -0.00000 0.00000 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0.00000 0.00000 -0.00000 0.00000 0.00090 D110 3.14146 -0.00000 0.00000 -0.00000 0.00000 3.14146 D111 -3.13897 0.00000 0.00000 -0.00000 0.00000 -3.13897 D112 0.00159 -0.00000 0.00000 -0.00000 0.00000 0.00159 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=-1.116964D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.698571 5.255642 7.297014 2 9 0 -1.098337 8.020809 3.889121 3 9 0 3.916382 9.708292 4.006368 4 8 0 3.114795 5.639120 4.848459 5 1 0 3.293449 5.419489 3.912421 6 7 0 5.245580 7.458540 0.932378 7 7 0 4.379205 6.034002 2.446640 8 7 0 4.970332 7.082098 3.068883 9 7 0 2.057530 7.509890 8.469827 10 7 0 -0.507606 9.397668 15.390538 11 6 0 4.568168 6.309401 1.168476 12 6 0 5.475827 7.918213 2.150822 13 6 0 4.955341 7.170382 4.519015 14 6 0 3.553380 6.928343 5.047706 15 6 0 2.441457 8.032682 4.942318 16 6 0 1.081351 7.560671 4.600055 17 6 0 0.135995 8.437644 4.212738 18 6 0 0.376347 9.857368 4.376272 19 6 0 1.664922 10.258621 4.339030 20 6 0 2.680431 9.398546 4.454163 21 6 0 3.101045 7.551047 6.299580 22 6 0 2.320427 6.882276 7.360411 23 6 0 1.044166 5.475835 8.866481 24 6 0 1.333848 6.725496 9.339876 25 6 0 0.939461 7.282821 10.648357 26 6 0 0.403337 6.470805 11.655532 27 6 0 0.027312 7.009768 12.875257 28 6 0 0.189797 8.380475 13.107075 29 6 0 0.730966 9.201227 12.111713 30 6 0 1.101449 8.651341 10.894536 31 6 0 -0.195896 8.943263 14.370014 32 1 0 4.204473 5.657411 0.387788 33 1 0 5.989636 8.831510 2.410331 34 1 0 0.851262 6.506389 4.679712 35 1 0 -0.454288 10.488419 4.687012 36 1 0 3.741167 8.326415 6.707726 37 1 0 0.481576 4.685496 9.341269 38 1 0 0.286041 5.404504 11.497194 39 1 0 -0.385590 6.374029 13.650066 40 1 0 0.857408 10.262425 12.293613 41 1 0 1.521080 9.280559 10.118893 42 1 0 5.341370 8.145070 4.804017 43 1 0 5.601833 6.391991 4.932302 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.204093 0.000000 3 F 5.964322 5.292329 0.000000 4 O 2.854500 4.933888 4.231999 0.000000 5 H 3.745124 5.104429 4.334825 0.977917 0.000000 6 N 7.612006 7.021664 4.034546 4.815208 4.104779 7 N 5.596228 6.002634 4.018379 2.742882 1.924840 8 N 5.649553 6.195378 2.981037 2.948236 2.507542 9 N 2.566316 5.586001 5.311381 4.210926 5.164032 10 N 9.355679 11.598591 12.217508 11.763669 12.728751 11 C 6.848648 6.514607 4.475591 4.012959 3.153742 12 C 6.916664 6.800871 3.013188 4.248056 3.756279 13 C 4.689356 6.145487 2.789843 2.416797 2.489070 14 C 3.361195 4.916735 2.990698 1.376282 1.906064 15 C 3.715969 3.693171 2.420553 2.488238 2.935193 16 C 3.601071 2.338417 3.605848 2.808729 3.154502 17 C 4.698887 1.342407 3.993552 4.136317 4.378237 18 C 5.608466 2.405193 3.562429 5.051304 5.330986 19 C 5.812109 3.584107 2.341495 4.868412 5.123602 20 C 5.119523 4.061591 1.350570 3.804921 4.062287 21 C 2.868918 4.864751 3.252277 2.400293 3.206102 22 C 1.742603 5.003405 4.667231 2.913136 3.869774 23 C 1.714631 5.986763 7.055779 4.523126 5.441062 24 C 2.542987 6.107708 6.634219 4.952254 5.916330 25 C 3.989637 7.098206 7.672091 6.408794 7.374693 26 C 4.706477 8.060687 9.018454 7.374276 8.331493 27 C 6.081683 9.112625 10.053064 8.708658 9.671043 28 C 6.767407 9.314469 9.923377 9.180163 10.146022 29 C 6.299621 8.505925 8.723567 8.433629 9.385961 30 C 4.982920 7.369699 7.515840 7.048552 7.999979 31 C 8.198469 10.560041 11.175924 10.608395 11.573840 32 H 7.360595 6.779733 5.439370 4.591875 3.648234 33 H 7.421573 7.285837 2.759431 4.939690 4.600825 34 H 3.022015 2.592188 4.483362 2.429858 2.781072 35 H 6.231281 2.672176 4.491617 6.023297 6.351344 36 H 3.734850 5.608808 3.039346 3.327277 4.057635 37 H 2.446450 6.583795 8.092437 5.294202 6.157739 38 H 4.433837 8.163598 9.370936 7.229285 8.159258 39 H 6.779069 9.924512 11.073625 9.500582 10.453143 40 H 7.123302 8.915451 8.851148 9.049921 9.981619 41 H 4.918787 6.874473 6.579011 6.601324 7.521267 42 H 5.275776 6.505559 2.260641 3.352521 3.523879 43 H 4.703042 6.973776 3.833530 2.599846 2.704543 6 7 8 9 10 6 N 0.000000 7 N 2.252311 0.000000 8 N 2.186807 1.354668 0.000000 9 N 8.184097 6.621722 6.151229 0.000000 10 N 15.681128 14.238668 13.681844 7.618390 0.000000 11 C 1.354677 1.321081 2.090537 7.813719 15.413239 12 C 1.322467 2.200078 1.340690 7.195923 14.604121 13 C 3.609881 2.432701 1.452894 4.911363 12.369099 14 C 4.481135 2.871825 2.438674 3.779772 11.382590 15 C 4.926699 3.738716 3.287640 3.586646 10.941913 16 C 5.550053 4.224187 4.206863 3.991321 11.060464 17 C 6.150387 5.186658 5.149439 4.761914 11.237397 18 C 6.428391 5.862122 5.524137 5.009413 11.059239 19 C 5.680391 5.366179 4.757027 4.977263 11.295882 20 C 4.769338 4.270380 3.539573 4.481137 11.391571 21 C 5.780523 4.333621 3.761855 2.408441 9.953788 22 C 7.085775 5.394746 5.047686 1.301468 8.877382 23 C 9.194183 7.255922 7.183802 2.306864 7.768661 24 C 9.301883 7.567633 7.257860 1.376944 6.866001 25 C 10.628913 8.981066 8.587004 2.459193 5.390256 26 C 11.807157 10.040020 9.744827 3.736946 4.831834 27 C 13.040863 11.342273 10.981970 4.876446 3.509251 28 C 13.214922 11.691962 11.193954 5.074487 2.595237 29 C 12.181799 10.805305 10.209589 4.228916 3.510462 30 C 10.855468 9.431919 8.869702 2.845385 4.833229 31 C 14.573405 13.098176 12.564610 6.476473 1.159791 32 H 2.150476 2.100290 3.131220 8.565068 16.164025 33 H 2.150119 3.228136 2.129111 7.343408 14.526544 34 H 5.853131 4.201921 4.460151 4.102081 11.177111 35 H 7.467659 6.944332 6.606653 5.430520 10.759091 36 H 6.030847 4.880483 4.037369 2.570281 9.725784 37 H 10.054598 8.034045 8.076846 3.349663 7.731540 38 H 11.850376 9.953029 9.787406 4.090938 5.633238 39 H 13.950836 12.179312 11.880601 5.838997 3.490920 40 H 12.497820 11.280315 10.588969 4.861901 3.493138 41 H 10.078875 8.807524 8.150657 2.478400 5.649737 42 H 3.933204 3.307507 2.068398 4.962380 12.159521 43 H 4.154977 2.793115 2.085035 5.130874 12.479345 11 12 13 14 15 11 C 0.000000 12 C 2.092158 0.000000 13 C 3.480991 2.537419 0.000000 14 C 4.057254 3.614911 1.517758 0.000000 15 C 4.662026 4.124676 2.691163 1.570683 0.000000 16 C 5.049684 5.043610 3.894444 2.590591 1.479807 17 C 5.782828 5.747618 4.992579 3.828013 2.451823 18 C 6.359983 5.892168 5.311069 4.373049 2.813284 19 C 5.837601 4.978831 4.516245 3.893488 2.433468 20 C 4.888978 3.912928 3.184986 2.686306 1.470031 21 C 5.479267 4.794434 2.598794 1.469543 1.584042 22 C 6.612154 6.178150 3.885783 2.621240 2.680532 23 C 8.507215 8.408621 6.088452 4.794683 4.887632 24 C 8.798053 8.382188 6.045977 4.836341 4.719539 25 C 10.197215 9.653519 7.328626 6.190761 5.947870 26 C 11.284955 10.870357 8.493528 7.334540 7.187533 27 C 12.576113 12.063379 9.702477 8.585473 8.354997 28 C 12.883696 12.173549 9.895934 8.853012 8.476685 29 C 11.951620 11.107618 8.922933 7.939283 7.462674 30 C 10.587684 9.804346 7.595590 6.570092 6.132475 31 C 14.279851 13.510286 11.257022 10.248044 9.831899 32 H 1.080203 3.136216 4.463173 4.873810 5.430827 33 H 3.150208 1.079563 2.876745 4.063636 4.431553 34 H 5.116930 5.456660 4.160550 2.759513 2.219742 35 H 7.420872 6.942944 6.348359 5.372675 3.805412 36 H 5.952778 4.892960 2.757007 2.178425 2.211829 37 H 9.280724 9.332498 7.031597 5.735941 5.864772 38 H 11.217747 10.982134 8.579957 7.388740 7.383734 39 H 13.428849 12.998974 10.608290 9.477518 9.304203 40 H 12.375978 11.388650 9.316553 8.419474 7.843628 41 H 9.910726 8.999232 6.899683 5.948118 5.403815 42 H 4.145441 2.666269 1.086398 2.176400 2.905383 43 H 3.904058 3.175195 1.093001 2.120648 3.560890 16 17 18 19 20 16 C 0.000000 17 C 1.346399 0.000000 18 C 2.412866 1.449182 0.000000 19 C 2.772656 2.381077 1.350118 0.000000 20 C 2.440518 2.730526 2.350614 1.335755 0.000000 21 C 2.639630 3.732624 4.054900 3.638292 2.644946 22 C 3.100822 4.135064 4.640658 4.578006 3.861023 23 C 4.748718 5.590564 6.309183 6.614998 6.126466 24 C 4.819458 5.536591 5.946663 6.131969 5.729632 25 C 6.056343 6.587592 6.803267 7.013507 6.773131 26 C 7.171281 7.702928 8.028522 8.334888 8.100404 27 C 8.360231 8.780084 8.970140 9.279224 9.146592 28 C 8.592807 8.894684 8.856802 9.087466 9.061601 29 C 7.696701 7.958069 7.771314 7.899681 7.904266 30 C 6.388306 6.754568 6.668436 6.773146 6.673073 31 C 9.949625 10.175267 10.051763 10.286567 10.334634 32 H 5.578484 6.237984 6.942779 6.575162 5.731858 33 H 5.522788 6.137500 6.035422 4.945672 3.930600 34 H 1.082034 2.111733 3.398040 3.854524 3.429476 35 H 3.307182 2.186104 1.088457 2.159849 3.326935 36 H 3.478975 4.385727 4.370528 3.695258 2.711674 37 H 5.577228 6.363950 7.170113 7.581716 7.136638 38 H 7.269945 7.892132 8.399028 8.758029 8.443326 39 H 9.244606 9.674384 9.935666 10.295147 10.154448 40 H 8.157234 8.315696 7.942279 7.995467 8.094855 41 H 5.797323 6.124674 5.883946 5.863797 5.783354 42 H 4.304752 5.247012 5.269382 4.266097 2.962128 43 H 4.680914 5.880293 6.294737 5.549961 4.219311 21 22 23 24 25 21 C 0.000000 22 C 1.477153 0.000000 23 C 3.889246 2.423875 0.000000 24 C 3.612190 2.217251 1.367359 0.000000 25 C 4.863769 3.588606 2.539930 1.475898 0.000000 26 C 6.093502 4.721504 3.029757 2.508581 1.400429 27 C 7.278760 5.973957 4.411035 3.779784 2.421913 28 C 7.450188 6.309385 5.210520 4.270784 2.795020 29 C 6.490089 5.520760 4.950573 3.765075 2.421810 30 C 5.130560 4.135884 3.768305 2.485931 1.399889 31 C 8.828363 7.727489 6.621910 5.706215 4.230465 32 H 6.304974 7.325803 9.050345 9.461563 10.889514 33 H 5.010969 6.462654 8.797733 8.609893 9.786101 34 H 2.962568 3.079916 4.316050 4.690205 6.019580 35 H 4.885583 5.277345 6.696217 6.245491 6.910573 36 H 1.085143 2.128388 4.478822 3.909775 4.946434 37 H 4.932024 3.482960 1.080076 2.210875 2.943507 38 H 6.288647 4.841023 2.738702 2.738054 2.162304 39 H 8.220196 6.865901 5.072833 4.653786 3.404691 40 H 6.950821 6.156486 5.889954 4.632648 3.404650 41 H 4.480474 3.741649 4.033846 2.677736 2.146991 42 H 2.758374 4.154021 6.488019 6.216868 7.367264 43 H 3.076816 4.111413 6.090110 6.144398 7.429978 26 27 28 29 30 26 C 0.000000 27 C 1.385499 0.000000 28 C 2.408199 1.399635 0.000000 29 C 2.787589 2.425000 1.399015 0.000000 30 C 2.412719 2.787793 2.408279 1.386057 0.000000 31 C 3.720289 2.454083 1.435446 2.454698 3.721192 32 H 11.919408 13.236859 13.612970 12.730840 11.357117 33 H 11.056826 12.181246 12.176285 11.041156 9.793292 34 H 6.990276 8.252227 8.658532 7.906406 6.579320 35 H 8.089314 8.909562 8.703776 7.628097 6.657966 36 H 6.250214 7.318792 7.318936 6.247374 4.960147 37 H 2.923912 4.254136 5.283872 5.303714 4.304045 38 H 1.084356 2.131402 3.384877 3.871783 3.401476 39 H 2.147076 1.083965 2.156788 3.406798 3.871741 40 H 3.871655 3.406926 2.156191 1.084074 2.147688 41 H 3.391951 3.871096 3.392890 2.145205 1.083341 42 H 8.609912 9.730007 9.774195 8.704810 7.438256 43 H 8.498964 9.723553 10.003555 9.119270 7.804252 31 32 33 34 35 31 C 0.000000 32 H 15.022074 0.000000 33 H 13.465041 4.165620 0.000000 34 H 10.046733 5.512295 6.079405 0.000000 35 H 9.808914 7.970321 7.032267 4.190593 0.000000 36 H 8.636644 6.876034 4.876304 3.972013 5.134139 37 H 6.623883 9.745224 9.775789 5.018209 7.497456 38 H 4.583468 11.782909 11.262613 6.929046 8.530700 39 H 2.674934 14.052410 13.153492 9.056189 9.862517 40 H 2.676019 13.196881 11.227937 8.489955 7.722175 41 H 4.597152 10.724840 8.921411 6.142424 5.904772 42 H 11.081820 5.194618 2.573166 4.781401 6.252569 43 H 11.366313 4.810907 3.530154 4.758656 7.315564 36 37 38 39 40 36 H 0.000000 37 H 5.551285 0.000000 38 H 6.588965 2.281056 0.000000 39 H 8.308911 4.708381 2.454776 0.000000 40 H 6.577715 6.321370 4.955819 4.301701 0.000000 41 H 4.180339 4.774921 4.295211 4.955047 2.476677 42 H 2.493520 7.494858 8.824152 10.685842 8.982381 43 H 3.218106 6.969084 8.504738 10.575866 9.574901 41 42 43 41 H 0.000000 42 H 6.643181 0.000000 43 H 7.203964 1.776959 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3249896 0.0642608 0.0618947 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.0070429692 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2862.9729219295 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ 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-94797.chk" B after Tr= 0.000004 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= 36561243. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1265. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 2778 151. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 2118. Iteration 1 A^-1*A deviation from orthogonality is 2.13D-15 for 2493 2439. Error on total polarization charges = 0.00838 SCF Done: E(RwB97XD) = -1754.31092692 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 0.000001559 -0.000000319 0.000000090 2 9 -0.000000204 -0.000002452 -0.000000169 3 9 -0.000001319 0.000001085 -0.000000052 4 8 0.000001492 0.000000604 0.000000121 5 1 0.000001646 0.000000591 0.000000165 6 7 0.000000442 0.000001802 0.000000120 7 7 0.000001186 0.000001331 0.000000167 8 7 0.000000516 0.000001781 0.000000133 9 7 -0.000000011 -0.000000026 -0.000000022 10 7 -0.000001584 -0.000001436 -0.000000277 11 6 0.000001139 0.000001349 0.000000216 12 6 -0.000000030 0.000002037 0.000000115 13 6 0.000000357 0.000001839 0.000000164 14 6 0.000000393 0.000000791 0.000000097 15 6 -0.000000177 0.000000134 0.000000007 16 6 0.000000099 -0.000000844 -0.000000070 17 6 -0.000000385 -0.000001581 -0.000000135 18 6 -0.000001482 -0.000001350 -0.000000179 19 6 -0.000001783 -0.000000498 -0.000000142 20 6 -0.000001223 0.000000188 -0.000000096 21 6 0.000000153 0.000000619 0.000000047 22 6 0.000000449 0.000000183 0.000000071 23 6 0.000001420 -0.000000661 0.000000061 24 6 0.000000483 -0.000000428 0.000000034 25 6 0.000000053 -0.000000636 -0.000000039 26 6 0.000000571 -0.000000956 -0.000000076 27 6 0.000000122 -0.000001266 -0.000000086 28 6 -0.000000779 -0.000001097 -0.000000229 29 6 -0.000001270 -0.000000654 -0.000000221 30 6 -0.000000886 -0.000000595 -0.000000129 31 6 -0.000001360 -0.000001114 0.000000119 32 1 0.000001629 0.000001073 0.000000189 33 1 -0.000000675 0.000002421 0.000000100 34 1 0.000000852 -0.000001035 -0.000000016 35 1 -0.000001903 -0.000001958 -0.000000242 36 1 -0.000000496 0.000001073 0.000000039 37 1 0.000001916 -0.000001047 0.000000085 38 1 0.000001295 -0.000001052 0.000000037 39 1 0.000000529 -0.000001414 -0.000000027 40 1 -0.000002067 -0.000000606 -0.000000174 41 1 -0.000001302 -0.000000278 -0.000000105 42 1 -0.000000299 0.000002115 0.000000101 43 1 0.000000934 0.000002285 0.000000207 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002452 RMS 0.000000961 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000255 RMS 0.000000049 Search for a local minimum. Step number 151 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 151 DE= 3.64D-12 DEPred=-1.12D-11 R=-3.26D-01 Trust test=-3.26D-01 RLast= 3.14D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 ITU= -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 0 0 -1 ITU= -1 0 -1 -1 0 -1 0 0 0 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 ITU= -1 -1 0 0 0 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 -1 0 0 ITU= -1 0 -1 -1 0 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 Eigenvalues --- 0.00221 0.00268 0.00364 0.00982 0.01164 Eigenvalues --- 0.01276 0.01558 0.01590 0.01688 0.01818 Eigenvalues --- 0.01867 0.01975 0.01990 0.02057 0.02102 Eigenvalues --- 0.02117 0.02144 0.02158 0.02165 0.02198 Eigenvalues --- 0.02212 0.02226 0.02257 0.02274 0.02391 Eigenvalues --- 0.02466 0.02530 0.02553 0.02601 0.02808 Eigenvalues --- 0.03241 0.03550 0.05079 0.05411 0.05500 Eigenvalues --- 0.05827 0.06322 0.06630 0.07126 0.07309 Eigenvalues --- 0.07927 0.08263 0.09242 0.10426 0.12347 Eigenvalues --- 0.13162 0.15153 0.15855 0.15914 0.15969 Eigenvalues --- 0.15994 0.16002 0.16010 0.16038 0.16131 Eigenvalues --- 0.16734 0.17801 0.19288 0.20636 0.20838 Eigenvalues --- 0.22017 0.22683 0.22863 0.22987 0.23846 Eigenvalues --- 0.24036 0.24290 0.24661 0.24779 0.25018 Eigenvalues --- 0.25125 0.25535 0.25858 0.26033 0.28261 Eigenvalues --- 0.29539 0.30095 0.30459 0.30981 0.32474 Eigenvalues --- 0.33237 0.34041 0.34414 0.34843 0.35014 Eigenvalues --- 0.35158 0.35204 0.35291 0.35391 0.35418 Eigenvalues --- 0.35447 0.35474 0.35625 0.35705 0.35792 Eigenvalues --- 0.36005 0.36223 0.36906 0.40672 0.42211 Eigenvalues --- 0.42425 0.42616 0.44231 0.45842 0.46643 Eigenvalues --- 0.46832 0.47933 0.48364 0.49100 0.50498 Eigenvalues --- 0.51287 0.51421 0.52036 0.52742 0.53523 Eigenvalues --- 0.55032 0.56215 0.56862 0.58200 0.61259 Eigenvalues --- 0.64732 0.68179 1.28582 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 151 150 149 148 147 146 145 144 143 142 RFO step: Lambda=-4.15157298D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.21486857D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003263 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29304 0.00000 0.00000 -0.00000 -0.00000 3.29304 R2 3.24018 0.00000 0.00000 -0.00000 -0.00000 3.24018 R3 2.53678 0.00000 0.00000 -0.00000 -0.00000 2.53678 R4 2.55221 0.00000 0.00000 -0.00000 -0.00000 2.55221 R5 1.84800 0.00000 0.00000 -0.00000 -0.00000 1.84800 R6 2.60080 -0.00000 0.00000 0.00000 0.00000 2.60080 R7 2.55997 0.00000 0.00000 0.00000 0.00000 2.55997 R8 2.49910 -0.00000 0.00000 0.00000 0.00000 2.49910 R9 2.55995 0.00000 0.00000 -0.00000 -0.00000 2.55995 R10 2.49648 -0.00000 0.00000 0.00000 0.00000 2.49648 R11 2.53354 0.00000 0.00000 -0.00000 -0.00000 2.53354 R12 2.74557 0.00000 0.00000 0.00000 0.00000 2.74557 R13 2.45942 -0.00000 0.00000 0.00000 0.00000 2.45942 R14 2.60205 -0.00000 0.00000 -0.00000 -0.00000 2.60205 R15 2.19169 -0.00000 0.00000 0.00000 0.00000 2.19169 R16 2.04129 -0.00000 0.00000 -0.00000 -0.00000 2.04129 R17 2.04008 0.00000 0.00000 -0.00000 -0.00000 2.04008 R18 2.86815 0.00000 0.00000 -0.00000 -0.00000 2.86815 R19 2.05299 0.00000 0.00000 0.00000 0.00000 2.05299 R20 2.06547 0.00000 0.00000 -0.00000 -0.00000 2.06547 R21 2.96816 0.00000 0.00000 -0.00000 -0.00000 2.96816 R22 2.77703 -0.00000 0.00000 0.00000 0.00000 2.77703 R23 2.79643 -0.00000 0.00000 0.00000 0.00000 2.79643 R24 2.77796 -0.00000 0.00000 0.00000 0.00000 2.77796 R25 2.99341 0.00000 0.00000 0.00000 0.00000 2.99341 R26 2.54433 -0.00000 0.00000 -0.00000 -0.00000 2.54433 R27 2.04475 0.00000 0.00000 -0.00000 -0.00000 2.04475 R28 2.73856 -0.00000 0.00000 0.00000 0.00000 2.73856 R29 2.55135 -0.00000 0.00000 -0.00000 -0.00000 2.55135 R30 2.05689 -0.00000 0.00000 -0.00000 -0.00000 2.05689 R31 2.52421 0.00000 0.00000 -0.00000 -0.00000 2.52421 R32 2.79141 0.00000 0.00000 -0.00000 -0.00000 2.79141 R33 2.05062 0.00000 0.00000 -0.00000 -0.00000 2.05062 R34 2.58393 0.00000 0.00000 0.00000 0.00000 2.58394 R35 2.04105 0.00000 0.00000 -0.00000 -0.00000 2.04105 R36 2.78904 -0.00000 0.00000 0.00000 0.00000 2.78904 R37 2.64643 -0.00000 0.00000 0.00000 0.00000 2.64643 R38 2.64541 -0.00000 0.00000 0.00000 0.00000 2.64541 R39 2.61821 0.00000 0.00000 -0.00000 -0.00000 2.61821 R40 2.04914 -0.00000 0.00000 -0.00000 -0.00000 2.04913 R41 2.64493 0.00000 0.00000 0.00000 0.00000 2.64493 R42 2.04840 0.00000 0.00000 -0.00000 -0.00000 2.04840 R43 2.64376 0.00000 0.00000 0.00000 0.00000 2.64376 R44 2.71260 0.00000 0.00000 0.00000 0.00000 2.71260 R45 2.61927 0.00000 0.00000 0.00000 0.00000 2.61927 R46 2.04860 0.00000 0.00000 0.00000 0.00000 2.04860 R47 2.04722 -0.00000 0.00000 -0.00000 -0.00000 2.04722 A1 1.55382 -0.00000 0.00000 0.00000 0.00000 1.55382 A2 1.86580 0.00000 0.00000 -0.00000 -0.00000 1.86579 A3 1.79398 -0.00000 0.00000 -0.00000 -0.00000 1.79398 A4 1.79334 -0.00000 0.00000 -0.00000 -0.00000 1.79334 A5 1.90975 0.00000 0.00000 0.00000 0.00000 1.90975 A6 2.09552 -0.00000 0.00000 0.00000 0.00000 2.09552 A7 2.27767 0.00000 0.00000 -0.00000 -0.00000 2.27767 A8 1.94989 0.00000 0.00000 0.00000 0.00000 1.94989 A9 2.00092 0.00000 0.00000 0.00000 0.00000 2.00092 A10 2.15845 -0.00000 0.00000 0.00000 0.00000 2.15845 A11 2.12382 -0.00000 0.00000 -0.00000 -0.00000 2.12382 A12 1.92676 0.00000 0.00000 0.00000 0.00000 1.92676 A13 2.21229 -0.00000 0.00000 0.00000 0.00000 2.21229 A14 2.14413 -0.00000 0.00000 -0.00000 -0.00000 2.14413 A15 1.92572 0.00000 0.00000 0.00000 0.00000 1.92572 A16 1.88882 -0.00000 0.00000 -0.00000 -0.00000 1.88882 A17 1.90501 -0.00000 0.00000 0.00000 0.00000 1.90501 A18 1.96050 -0.00000 0.00000 0.00000 0.00000 1.96050 A19 1.87661 -0.00000 0.00000 0.00000 0.00000 1.87661 A20 1.90664 0.00000 0.00000 -0.00000 -0.00000 1.90664 A21 1.97503 -0.00000 0.00000 -0.00000 -0.00000 1.97503 A22 2.00789 -0.00000 0.00000 -0.00000 -0.00000 2.00789 A23 2.00664 0.00000 0.00000 -0.00000 -0.00000 2.00664 A24 2.11579 0.00000 0.00000 0.00000 0.00000 2.11580 A25 2.11004 -0.00000 0.00000 0.00000 0.00000 2.11004 A26 2.02853 -0.00000 0.00000 0.00000 0.00000 2.02853 A27 2.16575 0.00000 0.00000 0.00000 0.00000 2.16575 A28 1.94870 -0.00000 0.00000 -0.00000 -0.00000 1.94870 A29 2.07591 0.00000 0.00000 0.00000 0.00000 2.07591 A30 2.09364 -0.00000 0.00000 -0.00000 -0.00000 2.09364 A31 2.09916 0.00000 0.00000 -0.00000 -0.00000 2.09916 A32 2.08197 -0.00000 0.00000 0.00000 0.00000 2.08197 A33 2.10193 -0.00000 0.00000 0.00000 0.00000 2.10193 A34 2.10913 -0.00000 0.00000 0.00000 0.00000 2.10913 A35 2.07591 0.00000 0.00000 0.00000 0.00000 2.07591 A36 2.08196 -0.00000 0.00000 -0.00000 -0.00000 2.08196 A37 2.03347 -0.00000 0.00000 -0.00000 -0.00000 2.03346 A38 2.06420 -0.00000 0.00000 0.00000 0.00000 2.06421 A39 2.16991 0.00000 0.00000 0.00000 0.00000 2.16991 A40 2.13159 0.00000 0.00000 0.00000 0.00000 2.13159 A41 2.06231 0.00000 0.00000 0.00000 0.00000 2.06231 A42 2.11704 0.00000 0.00000 0.00000 0.00000 2.11704 A43 2.09820 -0.00000 0.00000 -0.00000 -0.00000 2.09820 A44 2.19273 0.00000 0.00000 0.00000 0.00000 2.19273 A45 2.02819 0.00000 0.00000 0.00000 0.00000 2.02819 A46 2.13288 -0.00000 0.00000 0.00000 0.00000 2.13289 A47 1.92906 0.00000 0.00000 -0.00000 -0.00000 1.92906 A48 1.94456 -0.00000 0.00000 -0.00000 -0.00000 1.94456 A49 1.99223 -0.00000 0.00000 -0.00000 -0.00000 1.99223 A50 2.19576 0.00000 0.00000 0.00000 0.00000 2.19576 A51 2.09509 -0.00000 0.00000 -0.00000 -0.00000 2.09509 A52 1.93201 0.00000 0.00000 0.00000 0.00000 1.93201 A53 2.10273 -0.00000 0.00000 -0.00000 -0.00000 2.10273 A54 2.24839 -0.00000 0.00000 0.00000 0.00000 2.24839 A55 1.99678 -0.00000 0.00000 -0.00000 -0.00000 1.99678 A56 2.07776 -0.00000 0.00000 -0.00000 -0.00000 2.07776 A57 2.20861 0.00000 0.00000 0.00000 0.00000 2.20861 A58 2.11876 0.00000 0.00000 0.00000 0.00000 2.11876 A59 2.08764 -0.00000 0.00000 -0.00000 -0.00000 2.08764 A60 2.07678 0.00000 0.00000 -0.00000 -0.00000 2.07678 A61 2.10771 0.00000 0.00000 0.00000 0.00000 2.10771 A62 2.10200 0.00000 0.00000 0.00000 0.00000 2.10200 A63 2.07341 -0.00000 0.00000 -0.00000 -0.00000 2.07341 A64 2.08894 -0.00000 0.00000 -0.00000 -0.00000 2.08894 A65 2.09960 0.00000 0.00000 -0.00000 -0.00000 2.09960 A66 2.09463 -0.00000 0.00000 0.00000 0.00000 2.09463 A67 2.09625 -0.00000 0.00000 -0.00000 -0.00000 2.09625 A68 2.09265 0.00000 0.00000 0.00000 0.00000 2.09265 A69 2.09428 0.00000 0.00000 -0.00000 -0.00000 2.09428 A70 2.08913 -0.00000 0.00000 -0.00000 -0.00000 2.08913 A71 2.09442 -0.00000 0.00000 0.00000 0.00000 2.09442 A72 2.09963 0.00000 0.00000 -0.00000 -0.00000 2.09963 A73 2.10754 0.00000 0.00000 0.00000 0.00000 2.10754 A74 2.07912 -0.00000 0.00000 0.00000 0.00000 2.07912 A75 2.09653 -0.00000 0.00000 -0.00000 -0.00000 2.09653 A76 3.14130 0.00000 0.00000 0.00000 0.00000 3.14130 A77 3.14161 0.00000 0.00000 0.00000 0.00000 3.14161 D1 0.00755 0.00000 0.00000 0.00000 0.00000 0.00755 D2 3.13404 0.00000 0.00000 0.00000 0.00000 3.13404 D3 -0.00857 -0.00000 0.00000 -0.00000 -0.00000 -0.00857 D4 3.12223 0.00000 0.00000 0.00000 0.00000 3.12223 D5 -0.84981 -0.00000 0.00000 -0.00001 -0.00001 -0.84982 D6 1.68635 0.00000 0.00000 -0.00001 -0.00001 1.68634 D7 2.90929 0.00000 0.00000 -0.00001 -0.00001 2.90928 D8 -0.00811 -0.00000 0.00000 -0.00000 -0.00000 -0.00811 D9 3.13417 -0.00000 0.00000 -0.00000 -0.00000 3.13417 D10 0.00724 0.00000 0.00000 0.00000 0.00000 0.00725 D11 -3.13091 -0.00000 0.00000 -0.00000 -0.00000 -3.13091 D12 -0.00063 0.00000 0.00000 0.00000 0.00000 -0.00063 D13 3.11944 0.00000 0.00000 0.00000 0.00000 3.11945 D14 0.00553 -0.00000 0.00000 -0.00000 -0.00000 0.00553 D15 -3.13674 -0.00000 0.00000 -0.00000 -0.00000 -3.13674 D16 -0.00442 -0.00000 0.00000 -0.00000 -0.00000 -0.00442 D17 3.13389 0.00000 0.00000 0.00000 0.00000 3.13389 D18 -3.12152 -0.00000 0.00000 -0.00000 -0.00000 -3.12153 D19 0.01679 -0.00000 0.00000 -0.00000 -0.00000 0.01679 D20 -0.84185 0.00000 0.00000 0.00001 0.00001 -0.84184 D21 -2.99328 -0.00000 0.00000 0.00001 0.00001 -2.99327 D22 1.21664 0.00000 0.00000 0.00001 0.00001 1.21665 D23 2.27306 0.00000 0.00000 0.00001 0.00001 2.27307 D24 0.12162 0.00000 0.00000 0.00001 0.00001 0.12164 D25 -1.95165 0.00000 0.00000 0.00001 0.00001 -1.95163 D26 -0.00427 -0.00000 0.00000 -0.00000 -0.00000 -0.00427 D27 -3.13172 -0.00000 0.00000 -0.00000 -0.00000 -3.13172 D28 -0.00262 -0.00000 0.00000 0.00000 0.00000 -0.00262 D29 -3.13489 -0.00000 0.00000 -0.00000 -0.00000 -3.13489 D30 1.17194 -0.00000 0.00000 0.00000 0.00000 1.17194 D31 -1.32244 -0.00000 0.00000 0.00000 0.00000 -1.32244 D32 -2.62783 -0.00000 0.00000 0.00000 0.00000 -2.62783 D33 -3.00211 0.00000 0.00000 0.00000 0.00000 -3.00211 D34 0.78670 0.00000 0.00000 0.00000 0.00000 0.78670 D35 -0.51869 -0.00000 0.00000 -0.00000 -0.00000 -0.51869 D36 -0.90392 0.00000 0.00000 0.00000 0.00000 -0.90392 D37 2.88489 -0.00000 0.00000 0.00000 0.00000 2.88489 D38 1.57950 -0.00000 0.00000 -0.00000 -0.00000 1.57950 D39 -0.03447 0.00000 0.00000 -0.00000 -0.00000 -0.03447 D40 -2.58445 0.00000 0.00000 -0.00001 -0.00001 -2.58446 D41 2.44867 0.00000 0.00000 -0.00000 -0.00000 2.44867 D42 -0.10132 0.00000 0.00000 -0.00001 -0.00001 -0.10132 D43 0.07859 -0.00000 0.00000 0.00000 0.00000 0.07859 D44 2.67211 -0.00000 0.00000 0.00000 0.00000 2.67212 D45 -2.39379 -0.00000 0.00000 0.00000 0.00000 -2.39379 D46 0.19973 0.00000 0.00000 0.00000 0.00000 0.19974 D47 -2.89631 -0.00000 0.00000 -0.00001 -0.00001 -2.89632 D48 0.26217 -0.00000 0.00000 -0.00001 -0.00001 0.26216 D49 -0.27478 -0.00000 0.00000 -0.00001 -0.00001 -0.27479 D50 2.88370 -0.00000 0.00000 -0.00001 -0.00001 2.88369 D51 2.28133 -0.00000 0.00000 -0.00001 -0.00001 2.28131 D52 -0.84338 -0.00000 0.00000 -0.00001 -0.00001 -0.84339 D53 0.05887 -0.00000 0.00000 0.00002 0.00002 0.05888 D54 3.08810 0.00000 0.00000 0.00001 0.00001 3.08811 D55 -2.51435 0.00000 0.00000 0.00001 0.00001 -2.51434 D56 0.51489 0.00000 0.00000 0.00001 0.00001 0.51490 D57 1.21942 -0.00000 0.00000 0.00001 0.00001 1.21943 D58 -2.03453 0.00000 0.00000 0.00001 0.00001 -2.03452 D59 -0.22434 -0.00000 0.00000 0.00000 0.00000 -0.22434 D60 -2.56578 -0.00000 0.00000 0.00000 0.00000 -2.56578 D61 2.28271 -0.00000 0.00000 -0.00000 -0.00000 2.28270 D62 -0.05874 -0.00000 0.00000 -0.00000 -0.00000 -0.05874 D63 3.13203 0.00000 0.00000 0.00000 0.00000 3.13203 D64 -0.20394 -0.00000 0.00000 0.00000 0.00000 -0.20394 D65 -0.02665 -0.00000 0.00000 0.00000 0.00000 -0.02665 D66 2.92057 -0.00000 0.00000 0.00000 0.00000 2.92057 D67 -2.83769 -0.00000 0.00000 0.00000 0.00000 -2.83768 D68 0.48449 0.00000 0.00000 0.00000 0.00000 0.48450 D69 0.49456 0.00000 0.00000 0.00000 0.00000 0.49456 D70 -2.46645 0.00000 0.00000 0.00000 0.00000 -2.46645 D71 -0.25981 -0.00000 0.00000 -0.00000 -0.00000 -0.25981 D72 2.68905 -0.00000 0.00000 -0.00000 -0.00000 2.68904 D73 2.77083 -0.00000 0.00000 -0.00001 -0.00001 2.77082 D74 -0.25482 -0.00000 0.00000 -0.00001 -0.00001 -0.25483 D75 -0.06918 -0.00000 0.00000 -0.00003 -0.00003 -0.06921 D76 3.05649 -0.00000 0.00000 -0.00003 -0.00003 3.05646 D77 1.26320 -0.00000 0.00000 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0.00000 -0.00688 D96 3.13573 -0.00000 0.00000 0.00000 0.00000 3.13573 D97 -0.00478 -0.00000 0.00000 0.00000 0.00000 -0.00477 D98 -3.14010 -0.00000 0.00000 -0.00000 -0.00000 -3.14010 D99 3.12451 -0.00000 0.00000 0.00000 0.00000 3.12451 D100 -0.01082 0.00000 0.00000 0.00000 0.00000 -0.01082 D101 -0.00135 0.00000 0.00000 0.00000 0.00000 -0.00135 D102 -3.13954 0.00000 0.00000 0.00000 0.00000 -3.13954 D103 3.13399 0.00000 0.00000 0.00000 0.00000 3.13399 D104 -0.00420 0.00000 0.00000 0.00000 0.00000 -0.00420 D105 0.00328 0.00000 0.00000 -0.00000 -0.00000 0.00328 D106 -3.14003 0.00000 0.00000 -0.00000 -0.00000 -3.14003 D107 3.14146 0.00000 0.00000 0.00000 0.00000 3.14146 D108 -0.00185 0.00000 0.00000 0.00000 0.00000 -0.00185 D109 0.00090 -0.00000 0.00000 -0.00000 -0.00000 0.00090 D110 3.14146 0.00000 0.00000 -0.00000 -0.00000 3.14146 D111 -3.13897 -0.00000 0.00000 -0.00000 -0.00000 -3.13897 D112 0.00159 0.00000 0.00000 -0.00000 -0.00000 0.00159 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 0.000033 0.000004 NO Predicted change in Energy=-1.586092D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.698529 5.255660 7.296999 2 9 0 -1.098346 8.020774 3.889083 3 9 0 3.916355 9.708296 4.006348 4 8 0 3.114803 5.639123 4.848466 5 1 0 3.293461 5.419489 3.912429 6 7 0 5.245619 7.458536 0.932392 7 7 0 4.379219 6.034010 2.446652 8 7 0 4.970343 7.082108 3.068896 9 7 0 2.057520 7.509895 8.469826 10 7 0 -0.507548 9.397658 15.390566 11 6 0 4.568201 6.309401 1.168489 12 6 0 5.475851 7.918216 2.150836 13 6 0 4.955337 7.170400 4.519028 14 6 0 3.553375 6.928351 5.047707 15 6 0 2.441443 8.032676 4.942302 16 6 0 1.081343 7.560654 4.600027 17 6 0 0.135981 8.437618 4.212709 18 6 0 0.376319 9.857344 4.376250 19 6 0 1.664891 10.258608 4.339013 20 6 0 2.680407 9.398542 4.454145 21 6 0 3.101022 7.551058 6.299575 22 6 0 2.320404 6.882286 7.360404 23 6 0 1.044133 5.475849 8.866471 24 6 0 1.333832 6.725504 9.339873 25 6 0 0.939460 7.282825 10.648360 26 6 0 0.403308 6.470812 11.655524 27 6 0 0.027297 7.009772 12.875256 28 6 0 0.189824 8.380471 13.107091 29 6 0 0.731021 9.201219 12.111740 30 6 0 1.101489 8.651336 10.894556 31 6 0 -0.195852 8.943255 14.370037 32 1 0 4.204514 5.657407 0.387801 33 1 0 5.989660 8.831513 2.410346 34 1 0 0.851264 6.506369 4.679677 35 1 0 -0.454322 10.488387 4.686992 36 1 0 3.741131 8.326436 6.707721 37 1 0 0.481539 4.685513 9.341255 38 1 0 0.285977 5.404517 11.497172 39 1 0 -0.385626 6.374036 13.650055 40 1 0 0.857496 10.262410 12.293654 41 1 0 1.521141 9.280552 10.118922 42 1 0 5.341356 8.145092 4.804028 43 1 0 5.601832 6.392016 4.932325 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.204062 0.000000 3 F 5.964320 5.292325 0.000000 4 O 2.854504 4.933893 4.232000 0.000000 5 H 3.745125 5.104429 4.334823 0.977917 0.000000 6 N 7.612013 7.021682 4.034547 4.815213 4.104784 7 N 5.596231 6.002629 4.018367 2.742880 1.924840 8 N 5.649560 6.195384 2.981035 2.948237 2.507545 9 N 2.566316 5.586027 5.311391 4.210925 5.164031 10 N 9.355680 11.598663 12.217522 11.763669 12.728752 11 C 6.848651 6.514612 4.475583 4.012962 3.153745 12 C 6.916672 6.800888 3.013194 4.248061 3.756284 13 C 4.689366 6.145490 2.789847 2.416797 2.489073 14 C 3.361200 4.916737 2.990699 1.376282 1.906063 15 C 3.715958 3.693171 2.420553 2.488236 2.935187 16 C 3.601052 2.338417 3.605845 2.808730 3.154496 17 C 4.698858 1.342407 3.993549 4.136320 4.378236 18 C 5.608433 2.405194 3.562429 5.051305 5.330986 19 C 5.812083 3.584106 2.341495 4.868412 5.123601 20 C 5.119510 4.061590 1.350569 3.804921 4.062285 21 C 2.868919 4.864750 3.252281 2.400293 3.206101 22 C 1.742603 5.003407 4.667235 2.913136 3.869774 23 C 1.714631 5.986756 7.055782 4.523129 5.441064 24 C 2.542987 6.107727 6.634227 4.952255 5.916331 25 C 3.989637 7.098243 7.672101 6.408795 7.374694 26 C 4.706477 8.060704 9.018464 7.374276 8.331493 27 C 6.081683 9.112656 10.053075 8.708658 9.671044 28 C 6.767408 9.314528 9.923390 9.180163 10.146023 29 C 6.299622 8.506005 8.723580 8.433629 9.385962 30 C 4.982920 7.369772 7.515853 7.048552 7.999980 31 C 8.198470 10.560107 11.175938 10.608395 11.573841 32 H 7.360596 6.779734 5.439359 4.591877 3.648236 33 H 7.421584 7.285861 2.759450 4.939695 4.600831 34 H 3.022004 2.592189 4.483358 2.429859 2.781061 35 H 6.231239 2.672178 4.491618 6.023295 6.351342 36 H 3.734855 5.608804 3.039351 3.327277 4.057635 37 H 2.446450 6.583782 8.092438 5.294205 6.157742 38 H 4.433837 8.163588 9.370944 7.229287 8.159259 39 H 6.779070 9.924530 11.073636 9.500583 10.453143 40 H 7.123303 8.915552 8.851163 9.049920 9.981620 41 H 4.918788 6.874565 6.579026 6.601324 7.521269 42 H 5.275786 6.505562 2.260648 3.352521 3.523881 43 H 4.703059 6.973779 3.833534 2.599846 2.704547 6 7 8 9 10 6 N 0.000000 7 N 2.252311 0.000000 8 N 2.186807 1.354668 0.000000 9 N 8.184102 6.621718 6.151226 0.000000 10 N 15.681133 14.238663 13.681835 7.618390 0.000000 11 C 1.354677 1.321081 2.090536 7.813721 15.413242 12 C 1.322467 2.200077 1.340690 7.195926 14.604118 13 C 3.609881 2.432701 1.452894 4.911356 12.369080 14 C 4.481139 2.871821 2.438674 3.779772 11.382587 15 C 4.926704 3.738705 3.287638 3.586660 10.941936 16 C 5.550061 4.224175 4.206862 3.991346 11.060511 17 C 6.150405 5.186652 5.149443 4.761935 11.237451 18 C 6.428415 5.862119 5.524144 5.009424 11.059281 19 C 5.680412 5.366175 4.757033 4.977268 11.295909 20 C 4.769348 4.270371 3.539574 4.481146 11.391592 21 C 5.780528 4.333617 3.761855 2.408440 9.953785 22 C 7.085780 5.394743 5.047687 1.301468 8.877382 23 C 9.194190 7.255923 7.183805 2.306864 7.768663 24 C 9.301890 7.567631 7.257860 1.376944 6.866001 25 C 10.628919 8.981063 8.587000 2.459193 5.390257 26 C 11.807164 10.040019 9.744827 3.736948 4.831835 27 C 13.040869 11.342271 10.981968 4.876447 3.509251 28 C 13.214928 11.691957 11.193947 5.074486 2.595237 29 C 12.181804 10.805299 10.209579 4.228914 3.510462 30 C 10.855473 9.431914 8.869694 2.845382 4.833229 31 C 14.573411 13.098171 12.564602 6.476472 1.159791 32 H 2.150476 2.100290 3.131220 8.565070 16.164033 33 H 2.150119 3.228136 2.129111 7.343412 14.526539 34 H 5.853129 4.201903 4.460146 4.102115 11.177167 35 H 7.467686 6.944329 6.606659 5.430524 10.759137 36 H 6.030850 4.880480 4.037370 2.570273 9.725770 37 H 10.054606 8.034047 8.076851 3.349663 7.731543 38 H 11.850384 9.953029 9.787411 4.090941 5.633238 39 H 13.950842 12.179310 11.880601 5.838999 3.490921 40 H 12.497824 11.280308 10.588956 4.861898 3.493137 41 H 10.078880 8.807518 8.150645 2.478395 5.649736 42 H 3.933203 3.307506 2.068397 4.962372 12.159498 43 H 4.154975 2.793121 2.085035 5.130860 12.479312 11 12 13 14 15 11 C 0.000000 12 C 2.092157 0.000000 13 C 3.480992 2.537419 0.000000 14 C 4.057253 3.614915 1.517758 0.000000 15 C 4.662021 4.124683 2.691161 1.570681 0.000000 16 C 5.049680 5.043618 3.894444 2.590592 1.479807 17 C 5.782833 5.747634 4.992581 3.828013 2.451823 18 C 6.359993 5.892190 5.311070 4.373047 2.813284 19 C 5.837608 4.978851 4.516245 3.893485 2.433467 20 C 4.888977 3.912940 3.184986 2.686305 1.470031 21 C 5.479267 4.794439 2.598795 1.469544 1.584043 22 C 6.612155 6.178154 3.885782 2.621241 2.680535 23 C 8.507219 8.408628 6.088455 4.794685 4.887631 24 C 8.798057 8.382191 6.045973 4.836342 4.719549 25 C 10.197219 9.653521 7.328617 6.190760 5.947885 26 C 11.284958 10.870361 8.493525 7.334541 7.187542 27 C 12.576116 12.063382 9.702470 8.585474 8.355010 28 C 12.883700 12.173548 9.895919 8.853010 8.476705 29 C 11.951623 11.107615 8.922912 7.939280 7.462699 30 C 10.587688 9.804343 7.595570 6.570089 6.132500 31 C 14.279855 13.510284 11.257005 10.248042 9.831921 32 H 1.080203 3.136216 4.463173 4.873808 5.430819 33 H 3.150208 1.079563 2.876744 4.063642 4.431567 34 H 5.116918 5.456661 4.160549 2.759514 2.219742 35 H 7.420884 6.942968 6.348359 5.372671 3.805410 36 H 5.952778 4.892963 2.757008 2.178426 2.211830 37 H 9.280729 9.332505 7.031601 5.735944 5.864769 38 H 11.217751 10.982142 8.579963 7.388744 7.383737 39 H 13.428852 12.998978 10.608287 9.477519 9.304213 40 H 12.375981 11.388643 9.316525 8.419469 7.843659 41 H 9.910730 8.999227 6.899657 5.948112 5.403846 42 H 4.145440 2.666268 1.086398 2.176400 2.905384 43 H 3.904059 3.175191 1.093001 2.120648 3.560889 16 17 18 19 20 16 C 0.000000 17 C 1.346399 0.000000 18 C 2.412866 1.449183 0.000000 19 C 2.772655 2.381076 1.350118 0.000000 20 C 2.440517 2.730525 2.350615 1.335755 0.000000 21 C 2.639632 3.732621 4.054891 3.638283 2.644943 22 C 3.100829 4.135063 4.640649 4.577997 3.861022 23 C 4.748719 5.590555 6.309165 6.614983 6.126461 24 C 4.819478 5.536605 5.946664 6.131968 5.729637 25 C 6.056373 6.587619 6.803282 7.013516 6.773143 26 C 7.171298 7.702940 8.028522 8.334886 8.100410 27 C 8.360257 8.780106 8.970150 9.279229 9.146602 28 C 8.592848 8.894729 8.856835 9.087487 9.061619 29 C 7.696753 7.958131 7.771366 7.899714 7.904290 30 C 6.388356 6.754625 6.668482 6.773175 6.673095 31 C 9.949669 10.175318 10.051802 10.286592 10.334654 32 H 5.578476 6.237984 6.942786 6.575166 5.731854 33 H 5.522804 6.137525 6.035454 4.945703 3.930622 34 H 1.082034 2.111732 3.398041 3.854522 3.429475 35 H 3.307181 2.186104 1.088457 2.159849 3.326936 36 H 3.478976 4.385722 4.370515 3.695246 2.711670 37 H 5.577225 6.363937 7.170090 7.581698 7.136632 38 H 7.269947 7.892122 8.399010 8.758016 8.443326 39 H 9.244623 9.674396 9.935666 10.295146 10.154455 40 H 8.157297 8.315775 7.942348 7.995512 8.094886 41 H 5.797385 6.124750 5.884012 5.863840 5.783383 42 H 4.304753 5.247014 5.269383 4.266097 2.962128 43 H 4.680915 5.880294 6.294737 5.549960 4.219310 21 22 23 24 25 21 C 0.000000 22 C 1.477152 0.000000 23 C 3.889246 2.423875 0.000000 24 C 3.612190 2.217251 1.367360 0.000000 25 C 4.863768 3.588606 2.539930 1.475898 0.000000 26 C 6.093503 4.721506 3.029757 2.508581 1.400429 27 C 7.278761 5.973958 4.411035 3.779784 2.421913 28 C 7.450186 6.309385 5.210521 4.270784 2.795020 29 C 6.490085 5.520759 4.950575 3.765075 2.421810 30 C 5.130556 4.135883 3.768307 2.485931 1.399889 31 C 8.828361 7.727489 6.621911 5.706216 4.230466 32 H 6.304972 7.325803 9.050348 9.461567 10.889519 33 H 5.010977 6.462662 8.797742 8.609898 9.786104 34 H 2.962575 3.079933 4.316064 4.690237 6.019621 35 H 4.885570 5.277329 6.696188 6.245485 6.910584 36 H 1.085143 2.128386 4.478822 3.909770 4.946426 37 H 4.932024 3.482960 1.080076 2.210875 2.943509 38 H 6.288651 4.841027 2.738700 2.738054 2.162304 39 H 8.220198 6.865903 5.072832 4.653787 3.404691 40 H 6.950815 6.156484 5.889956 4.632648 3.404650 41 H 4.480468 3.741647 4.033848 2.677736 2.146991 42 H 2.758375 4.154021 6.488021 6.216862 7.367253 43 H 3.076817 4.111411 6.090114 6.144389 7.429961 26 27 28 29 30 26 C 0.000000 27 C 1.385499 0.000000 28 C 2.408199 1.399635 0.000000 29 C 2.787589 2.425000 1.399015 0.000000 30 C 2.412719 2.787793 2.408279 1.386057 0.000000 31 C 3.720289 2.454083 1.435446 2.454699 3.721193 32 H 11.919411 13.236863 13.612977 12.730848 11.357125 33 H 11.056832 12.181249 12.176283 11.041150 9.793289 34 H 6.990305 8.252263 8.658584 7.906468 6.579379 35 H 8.089306 8.909567 8.703810 7.628154 6.658015 36 H 6.250213 7.318788 7.318923 6.247354 4.960128 37 H 2.923910 4.254136 5.283875 5.303718 4.304049 38 H 1.084356 2.131402 3.384876 3.871783 3.401476 39 H 2.147076 1.083965 2.156788 3.406799 3.871741 40 H 3.871655 3.406926 2.156191 1.084074 2.147688 41 H 3.391951 3.871096 3.392890 2.145205 1.083341 42 H 8.609908 9.729999 9.774177 8.704783 7.438232 43 H 8.498957 9.723539 10.003528 9.119233 7.804218 31 32 33 34 35 31 C 0.000000 32 H 15.022082 0.000000 33 H 13.465038 4.165620 0.000000 34 H 10.046788 5.512279 6.079414 0.000000 35 H 9.808955 7.970329 7.032299 4.190594 0.000000 36 H 8.636631 6.876033 4.876311 3.972020 5.134122 37 H 6.623886 9.745228 9.775797 5.018219 7.497423 38 H 4.583468 11.782911 11.262624 6.929059 8.530670 39 H 2.674934 14.052413 13.153498 9.056218 9.862510 40 H 2.676019 13.196890 11.227927 8.490025 7.722256 41 H 4.597152 10.724849 8.921403 6.142493 5.904845 42 H 11.081799 5.194617 2.573166 4.781402 6.252568 43 H 11.366282 4.810909 3.530146 4.758656 7.315561 36 37 38 39 40 36 H 0.000000 37 H 5.551285 0.000000 38 H 6.588971 2.281049 0.000000 39 H 8.308910 4.708380 2.454776 0.000000 40 H 6.577689 6.321375 4.955819 4.301701 0.000000 41 H 4.180310 4.774926 4.295212 4.955047 2.476677 42 H 2.493522 7.494861 8.824159 10.685839 8.982345 43 H 3.218108 6.969091 8.504744 10.575859 9.574854 41 42 43 41 H 0.000000 42 H 6.643148 0.000000 43 H 7.203920 1.776959 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3249885 0.0642606 0.0618947 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.0063873779 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2862.9722663507 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ 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-94797.chk" B after Tr= -0.000003 -0.000008 0.000005 Rot= 1.000000 0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36561243. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 465. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 1876 1807. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 465. Iteration 1 A^-1*A deviation from orthogonality is 1.74D-15 for 1957 1833. Error on total polarization charges = 0.00838 SCF Done: E(RwB97XD) = -1754.31092692 A.U. after 4 cycles NFock= 4 Conv=0.58D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001757 -0.000000372 0.000000152 2 9 -0.000000123 -0.000002418 -0.000000146 3 9 -0.000001294 0.000001102 -0.000000074 4 8 0.000001492 0.000000712 0.000000279 5 1 0.000001670 0.000000574 0.000000062 6 7 0.000000144 0.000001908 0.000000175 7 7 0.000001584 0.000001192 0.000000084 8 7 0.000000207 0.000001963 0.000000266 9 7 -0.000000113 -0.000000016 -0.000000125 10 7 -0.000001703 -0.000001428 -0.000000323 11 6 0.000001037 0.000001381 0.000000178 12 6 0.000000343 0.000001783 0.000000102 13 6 0.000000332 0.000001894 0.000000127 14 6 0.000000275 0.000000364 0.000000032 15 6 -0.000000032 0.000000491 0.000000142 16 6 0.000000090 -0.000000928 -0.000000014 17 6 -0.000000593 -0.000001554 -0.000000124 18 6 -0.000001363 -0.000001399 -0.000000199 19 6 -0.000001743 -0.000000537 -0.000000190 20 6 -0.000001339 0.000000279 -0.000000133 21 6 0.000000211 0.000000590 -0.000000094 22 6 0.000000329 0.000000211 0.000000123 23 6 0.000001414 -0.000000598 0.000000016 24 6 0.000000491 -0.000000488 0.000000053 25 6 0.000000077 -0.000000640 -0.000000008 26 6 0.000000613 -0.000000895 -0.000000058 27 6 0.000000185 -0.000001110 -0.000000082 28 6 -0.000000872 -0.000001097 -0.000000229 29 6 -0.000001392 -0.000000754 -0.000000156 30 6 -0.000000916 -0.000000607 -0.000000104 31 6 -0.000001135 -0.000001184 0.000000053 32 1 0.000001608 0.000001083 0.000000158 33 1 -0.000000692 0.000002481 0.000000108 34 1 0.000000823 -0.000001073 0.000000026 35 1 -0.000001944 -0.000001918 -0.000000262 36 1 -0.000000448 0.000001073 0.000000078 37 1 0.000001895 -0.000001054 0.000000096 38 1 0.000001345 -0.000001105 0.000000044 39 1 0.000000562 -0.000001419 -0.000000012 40 1 -0.000002125 -0.000000599 -0.000000192 41 1 -0.000001320 -0.000000262 -0.000000145 42 1 -0.000000314 0.000002122 0.000000099 43 1 0.000000978 0.000002250 0.000000218 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002481 RMS 0.000000970 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000205 RMS 0.000000063 Search for a local minimum. Step number 152 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 152 DE= 4.27D-11 DEPred=-1.59D-11 R=-2.70D+00 Trust test=-2.70D+00 RLast= 1.03D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 ITU= 0 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 0 0 ITU= -1 -1 0 -1 -1 0 -1 0 0 0 0 -1 -1 0 -1 -1 0 -1 0 -1 ITU= -1 -1 -1 0 0 0 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 -1 0 ITU= 0 -1 0 -1 -1 0 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 Eigenvalues --- 0.00221 0.00268 0.00364 0.00982 0.01164 Eigenvalues --- 0.01276 0.01558 0.01590 0.01688 0.01818 Eigenvalues --- 0.01867 0.01975 0.01990 0.02057 0.02102 Eigenvalues --- 0.02117 0.02144 0.02158 0.02165 0.02198 Eigenvalues --- 0.02212 0.02226 0.02257 0.02274 0.02391 Eigenvalues --- 0.02466 0.02530 0.02553 0.02601 0.02808 Eigenvalues --- 0.03241 0.03550 0.05079 0.05411 0.05500 Eigenvalues --- 0.05827 0.06322 0.06630 0.07126 0.07309 Eigenvalues --- 0.07927 0.08263 0.09242 0.10426 0.12347 Eigenvalues --- 0.13162 0.15153 0.15855 0.15914 0.15969 Eigenvalues --- 0.15994 0.16002 0.16010 0.16038 0.16131 Eigenvalues --- 0.16734 0.17801 0.19288 0.20636 0.20838 Eigenvalues --- 0.22017 0.22683 0.22863 0.22987 0.23846 Eigenvalues --- 0.24036 0.24290 0.24661 0.24779 0.25018 Eigenvalues --- 0.25125 0.25535 0.25858 0.26033 0.28261 Eigenvalues --- 0.29539 0.30095 0.30459 0.30981 0.32474 Eigenvalues --- 0.33237 0.34041 0.34414 0.34843 0.35014 Eigenvalues --- 0.35158 0.35204 0.35291 0.35391 0.35418 Eigenvalues --- 0.35447 0.35474 0.35625 0.35705 0.35792 Eigenvalues --- 0.36005 0.36223 0.36906 0.40672 0.42211 Eigenvalues --- 0.42425 0.42616 0.44231 0.45842 0.46643 Eigenvalues --- 0.46832 0.47933 0.48364 0.49100 0.50498 Eigenvalues --- 0.51287 0.51421 0.52036 0.52742 0.53523 Eigenvalues --- 0.55032 0.56215 0.56862 0.58200 0.61259 Eigenvalues --- 0.64732 0.68179 1.28582 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 152 151 150 149 148 147 146 145 144 143 RFO step: Lambda=-9.32668707D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.21486857D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00007118 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29304 -0.00000 0.00000 0.00000 0.00000 3.29304 R2 3.24018 -0.00000 0.00000 0.00000 0.00000 3.24018 R3 2.53678 -0.00000 0.00000 0.00000 0.00000 2.53678 R4 2.55221 0.00000 0.00000 0.00000 0.00000 2.55221 R5 1.84800 0.00000 0.00000 0.00000 0.00000 1.84800 R6 2.60080 -0.00000 0.00000 -0.00000 -0.00000 2.60080 R7 2.55997 -0.00000 0.00000 -0.00000 -0.00000 2.55997 R8 2.49910 -0.00000 0.00000 -0.00000 -0.00000 2.49910 R9 2.55995 0.00000 0.00000 0.00000 0.00000 2.55995 R10 2.49648 -0.00000 0.00000 -0.00000 -0.00000 2.49648 R11 2.53354 -0.00000 0.00000 -0.00000 -0.00000 2.53354 R12 2.74557 -0.00000 0.00000 -0.00000 -0.00000 2.74557 R13 2.45942 -0.00000 0.00000 -0.00000 -0.00000 2.45942 R14 2.60205 0.00000 0.00000 0.00000 0.00000 2.60205 R15 2.19169 -0.00000 0.00000 -0.00000 -0.00000 2.19169 R16 2.04129 0.00000 0.00000 0.00000 0.00000 2.04129 R17 2.04008 0.00000 0.00000 0.00000 0.00000 2.04008 R18 2.86815 0.00000 0.00000 0.00000 0.00000 2.86815 R19 2.05299 0.00000 0.00000 0.00000 0.00000 2.05299 R20 2.06547 0.00000 0.00000 0.00000 0.00000 2.06547 R21 2.96816 0.00000 0.00000 0.00000 0.00000 2.96816 R22 2.77703 -0.00000 0.00000 -0.00000 -0.00000 2.77703 R23 2.79643 0.00000 0.00000 0.00000 0.00000 2.79643 R24 2.77796 0.00000 0.00000 0.00000 0.00000 2.77796 R25 2.99341 -0.00000 0.00000 -0.00000 -0.00000 2.99340 R26 2.54433 0.00000 0.00000 0.00000 0.00000 2.54433 R27 2.04475 0.00000 0.00000 0.00000 0.00000 2.04475 R28 2.73856 0.00000 0.00000 -0.00000 -0.00000 2.73856 R29 2.55135 -0.00000 0.00000 -0.00000 -0.00000 2.55135 R30 2.05689 0.00000 0.00000 0.00000 0.00000 2.05689 R31 2.52421 -0.00000 0.00000 -0.00000 -0.00000 2.52421 R32 2.79141 0.00000 0.00000 0.00000 0.00000 2.79141 R33 2.05062 0.00000 0.00000 0.00000 0.00000 2.05062 R34 2.58394 -0.00000 0.00000 -0.00000 -0.00000 2.58393 R35 2.04105 0.00000 0.00000 0.00000 0.00000 2.04105 R36 2.78904 -0.00000 0.00000 -0.00000 -0.00000 2.78904 R37 2.64643 -0.00000 0.00000 -0.00000 -0.00000 2.64643 R38 2.64541 -0.00000 0.00000 -0.00000 -0.00000 2.64541 R39 2.61821 0.00000 0.00000 0.00000 0.00000 2.61821 R40 2.04913 0.00000 0.00000 0.00000 0.00000 2.04914 R41 2.64493 -0.00000 0.00000 -0.00000 -0.00000 2.64493 R42 2.04840 0.00000 0.00000 0.00000 0.00000 2.04840 R43 2.64376 -0.00000 0.00000 -0.00000 -0.00000 2.64376 R44 2.71260 0.00000 0.00000 0.00000 0.00000 2.71260 R45 2.61927 0.00000 0.00000 0.00000 0.00000 2.61927 R46 2.04860 0.00000 0.00000 0.00000 0.00000 2.04860 R47 2.04722 0.00000 0.00000 0.00000 0.00000 2.04722 A1 1.55382 -0.00000 0.00000 -0.00000 -0.00000 1.55382 A2 1.86579 0.00000 0.00000 0.00000 0.00000 1.86580 A3 1.79398 0.00000 0.00000 0.00000 0.00000 1.79398 A4 1.79334 0.00000 0.00000 0.00000 0.00000 1.79334 A5 1.90975 -0.00000 0.00000 -0.00000 -0.00000 1.90975 A6 2.09552 0.00000 0.00000 0.00000 0.00000 2.09552 A7 2.27767 -0.00000 0.00000 -0.00000 -0.00000 2.27767 A8 1.94989 -0.00000 0.00000 -0.00000 -0.00000 1.94989 A9 2.00092 -0.00000 0.00000 -0.00000 -0.00000 2.00092 A10 2.15845 -0.00000 0.00000 -0.00000 -0.00000 2.15845 A11 2.12382 0.00000 0.00000 0.00000 0.00000 2.12382 A12 1.92676 0.00000 0.00000 0.00000 0.00000 1.92676 A13 2.21229 -0.00000 0.00000 -0.00000 -0.00000 2.21229 A14 2.14413 -0.00000 0.00000 -0.00000 -0.00000 2.14413 A15 1.92572 0.00000 0.00000 0.00000 0.00000 1.92572 A16 1.88882 -0.00000 0.00000 -0.00000 -0.00000 1.88882 A17 1.90501 -0.00000 0.00000 -0.00000 -0.00000 1.90501 A18 1.96050 -0.00000 0.00000 -0.00000 -0.00000 1.96050 A19 1.87661 0.00000 0.00000 0.00000 0.00000 1.87661 A20 1.90664 0.00000 0.00000 -0.00000 -0.00000 1.90664 A21 1.97503 0.00000 0.00000 0.00000 0.00000 1.97503 A22 2.00789 0.00000 0.00000 0.00000 0.00000 2.00789 A23 2.00664 -0.00000 0.00000 0.00000 0.00000 2.00664 A24 2.11580 -0.00000 0.00000 -0.00000 -0.00000 2.11579 A25 2.11004 0.00000 0.00000 -0.00001 -0.00001 2.11004 A26 2.02853 -0.00000 0.00000 -0.00000 -0.00000 2.02853 A27 2.16575 0.00000 0.00000 0.00000 0.00000 2.16575 A28 1.94870 -0.00000 0.00000 0.00000 0.00000 1.94870 A29 2.07591 -0.00000 0.00000 -0.00001 -0.00001 2.07590 A30 2.09364 0.00000 0.00000 0.00001 0.00001 2.09365 A31 2.09916 -0.00000 0.00000 0.00000 0.00000 2.09916 A32 2.08197 0.00000 0.00000 -0.00000 -0.00000 2.08197 A33 2.10193 0.00000 0.00000 -0.00000 -0.00000 2.10193 A34 2.10913 0.00000 0.00000 0.00000 0.00000 2.10913 A35 2.07591 -0.00000 0.00000 -0.00000 -0.00000 2.07591 A36 2.08196 -0.00000 0.00000 -0.00000 -0.00000 2.08196 A37 2.03346 0.00000 0.00000 0.00000 0.00000 2.03346 A38 2.06421 0.00000 0.00000 0.00000 0.00000 2.06421 A39 2.16991 -0.00000 0.00000 -0.00000 -0.00000 2.16991 A40 2.13159 0.00000 0.00000 0.00000 0.00000 2.13159 A41 2.06231 0.00000 0.00000 0.00000 0.00000 2.06231 A42 2.11704 -0.00000 0.00000 -0.00000 -0.00000 2.11704 A43 2.09820 0.00000 0.00000 0.00000 0.00000 2.09820 A44 2.19273 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2.10200 A63 2.07341 -0.00000 0.00000 0.00000 0.00000 2.07341 A64 2.08894 0.00000 0.00000 0.00000 0.00000 2.08894 A65 2.09960 0.00000 0.00000 0.00000 0.00000 2.09960 A66 2.09463 -0.00000 0.00000 -0.00000 -0.00000 2.09463 A67 2.09625 -0.00000 0.00000 0.00000 0.00000 2.09625 A68 2.09265 0.00000 0.00000 -0.00000 -0.00000 2.09265 A69 2.09428 0.00000 0.00000 0.00000 0.00000 2.09428 A70 2.08913 0.00000 0.00000 -0.00000 -0.00000 2.08913 A71 2.09442 -0.00000 0.00000 -0.00000 -0.00000 2.09442 A72 2.09963 0.00000 0.00000 0.00000 0.00000 2.09963 A73 2.10754 -0.00000 0.00000 -0.00000 -0.00000 2.10754 A74 2.07912 -0.00000 0.00000 -0.00000 -0.00000 2.07912 A75 2.09653 0.00000 0.00000 0.00000 0.00000 2.09653 A76 3.14130 -0.00000 0.00000 -0.00000 -0.00000 3.14130 A77 3.14161 -0.00000 0.00000 -0.00001 -0.00001 3.14160 D1 0.00755 -0.00000 0.00000 -0.00000 -0.00000 0.00755 D2 3.13404 -0.00000 0.00000 -0.00001 -0.00001 3.13403 D3 -0.00857 0.00000 0.00000 0.00000 0.00000 -0.00857 D4 3.12223 -0.00000 0.00000 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D23 2.27307 -0.00000 0.00000 0.00000 0.00000 2.27307 D24 0.12164 0.00000 0.00000 0.00000 0.00000 0.12164 D25 -1.95163 0.00000 0.00000 0.00000 0.00000 -1.95163 D26 -0.00427 -0.00000 0.00000 0.00000 0.00000 -0.00427 D27 -3.13172 0.00000 0.00000 0.00001 0.00001 -3.13171 D28 -0.00262 0.00000 0.00000 0.00000 0.00000 -0.00262 D29 -3.13489 0.00000 0.00000 0.00000 0.00000 -3.13489 D30 1.17194 0.00000 0.00000 -0.00001 -0.00001 1.17193 D31 -1.32244 -0.00000 0.00000 -0.00001 -0.00001 -1.32245 D32 -2.62783 0.00000 0.00000 -0.00000 -0.00000 -2.62783 D33 -3.00211 0.00000 0.00000 -0.00001 -0.00001 -3.00211 D34 0.78670 -0.00000 0.00000 -0.00001 -0.00001 0.78669 D35 -0.51869 0.00000 0.00000 -0.00000 -0.00000 -0.51869 D36 -0.90392 0.00000 0.00000 -0.00001 -0.00001 -0.90393 D37 2.88489 -0.00000 0.00000 -0.00001 -0.00001 2.88488 D38 1.57950 0.00000 0.00000 -0.00001 -0.00001 1.57949 D39 -0.03447 0.00000 0.00000 0.00001 0.00001 -0.03446 D40 -2.58446 0.00000 0.00000 0.00001 0.00001 -2.58444 D41 2.44867 0.00000 0.00000 0.00001 0.00001 2.44868 D42 -0.10132 0.00000 0.00000 0.00002 0.00002 -0.10130 D43 0.07859 0.00000 0.00000 -0.00001 -0.00001 0.07858 D44 2.67212 0.00000 0.00000 -0.00001 -0.00001 2.67211 D45 -2.39379 -0.00000 0.00000 -0.00001 -0.00001 -2.39380 D46 0.19974 -0.00000 0.00000 -0.00001 -0.00001 0.19973 D47 -2.89632 -0.00000 0.00000 0.00001 0.00001 -2.89632 D48 0.26216 -0.00000 0.00000 0.00001 0.00001 0.26217 D49 -0.27479 0.00000 0.00000 0.00000 0.00000 -0.27479 D50 2.88369 0.00000 0.00000 0.00001 0.00001 2.88370 D51 2.28131 0.00000 0.00000 0.00001 0.00001 2.28132 D52 -0.84339 0.00000 0.00000 0.00001 0.00001 -0.84338 D53 0.05888 -0.00000 0.00000 -0.00001 -0.00001 0.05887 D54 3.08811 -0.00000 0.00000 -0.00001 -0.00001 3.08810 D55 -2.51434 -0.00000 0.00000 -0.00000 -0.00000 -2.51434 D56 0.51490 -0.00000 0.00000 -0.00000 -0.00000 0.51489 D57 1.21943 0.00000 0.00000 -0.00000 -0.00000 1.21943 D58 -2.03452 0.00000 0.00000 -0.00001 -0.00001 -2.03453 D59 -0.22434 0.00000 0.00000 -0.00000 -0.00000 -0.22434 D60 -2.56578 0.00000 0.00000 -0.00000 -0.00000 -2.56578 D61 2.28270 0.00000 0.00000 0.00000 0.00000 2.28271 D62 -0.05874 0.00000 0.00000 0.00000 0.00000 -0.05874 D63 3.13203 0.00000 0.00000 0.00000 0.00000 3.13203 D64 -0.20394 0.00000 0.00000 -0.00000 -0.00000 -0.20394 D65 -0.02665 -0.00000 0.00000 -0.00000 -0.00000 -0.02665 D66 2.92057 0.00000 0.00000 -0.00000 -0.00000 2.92057 D67 -2.83768 0.00000 0.00000 -0.00000 -0.00000 -2.83769 D68 0.48450 -0.00000 0.00000 -0.00000 -0.00000 0.48449 D69 0.49456 -0.00000 0.00000 -0.00000 -0.00000 0.49456 D70 -2.46645 -0.00000 0.00000 -0.00000 -0.00000 -2.46645 D71 -0.25981 -0.00000 0.00000 -0.00000 -0.00000 -0.25981 D72 2.68904 -0.00000 0.00000 -0.00000 -0.00000 2.68904 D73 2.77082 0.00000 0.00000 0.00000 0.00000 2.77082 D74 -0.25483 0.00000 0.00000 0.00000 0.00000 -0.25482 D75 -0.06921 0.00000 0.00000 0.00008 0.00008 -0.06914 D76 3.05646 0.00000 0.00000 0.00007 0.00007 3.05653 D77 1.26317 0.00000 0.00000 0.00007 0.00007 1.26324 D78 -1.89434 0.00000 0.00000 0.00007 0.00007 -1.89428 D79 -2.68473 0.00000 0.00000 0.00007 0.00007 -2.68465 D80 0.44095 0.00000 0.00000 0.00006 0.00006 0.44101 D81 0.00826 -0.00000 0.00000 -0.00000 -0.00000 0.00826 D82 3.13970 -0.00000 0.00000 -0.00000 -0.00000 3.13970 D83 -3.12140 0.00000 0.00000 0.00001 0.00001 -3.12139 D84 0.01005 -0.00000 0.00000 0.00000 0.00000 0.01005 D85 -2.95316 0.00000 0.00000 0.00003 0.00003 -2.95313 D86 0.18889 0.00000 0.00000 0.00003 0.00003 0.18893 D87 0.19900 0.00000 0.00000 0.00003 0.00003 0.19904 D88 -2.94213 0.00000 0.00000 0.00004 0.00004 -2.94209 D89 -3.13229 0.00000 0.00000 0.00000 0.00000 -3.13229 D90 0.02181 0.00000 0.00000 0.00000 0.00000 0.02182 D91 0.00884 -0.00000 0.00000 0.00000 0.00000 0.00884 D92 -3.12024 0.00000 0.00000 0.00000 0.00000 -3.12024 D93 3.13426 -0.00000 0.00000 -0.00000 -0.00000 3.13425 D94 -0.00631 -0.00000 0.00000 -0.00000 -0.00000 -0.00632 D95 -0.00688 -0.00000 0.00000 -0.00000 -0.00000 -0.00689 D96 3.13573 0.00000 0.00000 -0.00000 -0.00000 3.13573 D97 -0.00477 0.00000 0.00000 -0.00000 -0.00000 -0.00478 D98 -3.14010 0.00000 0.00000 0.00000 0.00000 -3.14010 D99 3.12451 0.00000 0.00000 -0.00000 -0.00000 3.12451 D100 -0.01082 -0.00000 0.00000 -0.00000 -0.00000 -0.01082 D101 -0.00135 -0.00000 0.00000 -0.00000 -0.00000 -0.00135 D102 -3.13954 -0.00000 0.00000 -0.00000 -0.00000 -3.13954 D103 3.13399 -0.00000 0.00000 -0.00000 -0.00000 3.13399 D104 -0.00420 -0.00000 0.00000 -0.00000 -0.00000 -0.00420 D105 0.00328 -0.00000 0.00000 0.00000 0.00000 0.00328 D106 -3.14003 -0.00000 0.00000 0.00000 0.00000 -3.14003 D107 3.14146 -0.00000 0.00000 -0.00000 -0.00000 3.14146 D108 -0.00185 -0.00000 0.00000 -0.00000 -0.00000 -0.00185 D109 0.00090 0.00000 0.00000 0.00000 0.00000 0.00090 D110 3.14146 -0.00000 0.00000 0.00000 0.00000 3.14146 D111 -3.13897 0.00000 0.00000 0.00000 0.00000 -3.13897 D112 0.00159 -0.00000 0.00000 0.00000 0.00000 0.00159 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000335 0.000006 NO RMS Displacement 0.000071 0.000004 NO Predicted change in Energy=-5.250135D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.698629 5.255616 7.297032 2 9 0 -1.098345 8.020850 3.889210 3 9 0 3.916391 9.708282 4.006352 4 8 0 3.114789 5.639115 4.848446 5 1 0 3.293431 5.419489 3.912404 6 7 0 5.245569 7.458536 0.932358 7 7 0 4.379178 6.034004 2.446617 8 7 0 4.970322 7.082090 3.068863 9 7 0 2.057543 7.509883 8.469823 10 7 0 -0.507682 9.397691 15.390494 11 6 0 4.568140 6.309406 1.168454 12 6 0 5.475828 7.918200 2.150803 13 6 0 4.955343 7.170367 4.518995 14 6 0 3.553386 6.928333 5.047698 15 6 0 2.441472 8.032683 4.942334 16 6 0 1.081354 7.560687 4.600094 17 6 0 0.135999 8.437670 4.212804 18 6 0 0.376366 9.857391 4.376342 19 6 0 1.664945 10.258631 4.339074 20 6 0 2.680449 9.398548 4.454179 21 6 0 3.101074 7.551032 6.299583 22 6 0 2.320457 6.882262 7.360416 23 6 0 1.044211 5.475815 8.866493 24 6 0 1.333868 6.725486 9.339876 25 6 0 0.939463 7.282818 10.648348 26 6 0 0.403361 6.470800 11.655533 27 6 0 0.027316 7.009770 12.875250 28 6 0 0.189760 8.380486 13.107049 29 6 0 0.730909 9.201239 12.111676 30 6 0 1.101410 8.651346 10.894508 31 6 0 -0.195952 8.943280 14.369979 32 1 0 4.204432 5.657426 0.387765 33 1 0 5.989651 8.831489 2.410313 34 1 0 0.851258 6.506406 4.679750 35 1 0 -0.454254 10.488448 4.687108 36 1 0 3.741210 8.326390 6.707728 37 1 0 0.481630 4.685473 9.341285 38 1 0 0.286097 5.404493 11.497210 39 1 0 -0.385568 6.374031 13.650067 40 1 0 0.857318 10.262443 12.293561 41 1 0 1.521026 9.280565 10.118857 42 1 0 5.341379 8.145052 4.803998 43 1 0 5.601835 6.391971 4.932273 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.204116 0.000000 3 F 5.964334 5.292327 0.000000 4 O 2.854497 4.933892 4.231998 0.000000 5 H 3.745124 5.104440 4.334819 0.977917 0.000000 6 N 7.612011 7.021710 4.034540 4.815211 4.104782 7 N 5.596227 6.002657 4.018366 2.742881 1.924840 8 N 5.649548 6.195398 2.981031 2.948236 2.507542 9 N 2.566316 5.585940 5.311389 4.210928 5.164033 10 N 9.355679 11.598453 12.217511 11.763672 12.728751 11 C 6.848652 6.514645 4.475578 4.012961 3.153744 12 C 6.916665 6.800908 3.013188 4.248059 3.756282 13 C 4.689344 6.145493 2.789845 2.416797 2.489072 14 C 3.361191 4.916735 2.990701 1.376282 1.906064 15 C 3.715981 3.693172 2.420554 2.488240 2.935196 16 C 3.601090 2.338417 3.605847 2.808732 3.154509 17 C 4.698909 1.342407 3.993551 4.136320 4.378245 18 C 5.608488 2.405194 3.562429 5.051306 5.330992 19 C 5.812126 3.584106 2.341495 4.868412 5.123603 20 C 5.119538 4.061591 1.350570 3.804922 4.062287 21 C 2.868918 4.864745 3.252288 2.400295 3.206104 22 C 1.742603 5.003384 4.667241 2.913137 3.869776 23 C 1.714631 5.986743 7.055790 4.523125 5.441062 24 C 2.542987 6.107650 6.634228 4.952255 5.916330 25 C 3.989637 7.098119 7.672098 6.408796 7.374693 26 C 4.706477 8.060617 9.018461 7.374278 8.331495 27 C 6.081683 9.112536 10.053071 8.708661 9.671045 28 C 6.767406 9.314349 9.923381 9.180165 10.146022 29 C 6.299621 8.505788 8.723570 8.433631 9.385958 30 C 4.982919 7.369575 7.515845 7.048552 7.999976 31 C 8.198469 10.559911 11.175928 10.608398 11.573840 32 H 7.360602 6.779774 5.439355 4.591877 3.648235 33 H 7.421573 7.285874 2.759441 4.939693 4.600828 34 H 3.022032 2.592189 4.483360 2.429861 2.781082 35 H 6.231303 2.672178 4.491617 6.023298 6.351350 36 H 3.734844 5.608804 3.039366 3.327278 4.057636 37 H 2.446450 6.583781 8.092448 5.294201 6.157739 38 H 4.433837 8.163557 9.370944 7.229288 8.159262 39 H 6.779070 9.924434 11.073632 9.500586 10.453146 40 H 7.123302 8.915295 8.851150 9.049922 9.981615 41 H 4.918786 6.874335 6.579015 6.601324 7.521262 42 H 5.275764 6.505560 2.260646 3.352521 3.523879 43 H 4.703020 6.973782 3.833533 2.599849 2.704549 6 7 8 9 10 6 N 0.000000 7 N 2.252311 0.000000 8 N 2.186807 1.354668 0.000000 9 N 8.184103 6.621724 6.151233 0.000000 10 N 15.681133 14.238671 13.681855 7.618391 0.000000 11 C 1.354677 1.321081 2.090537 7.813721 15.413238 12 C 1.322467 2.200077 1.340690 7.195931 14.604134 13 C 3.609881 2.432702 1.452894 4.911371 12.369119 14 C 4.481141 2.871825 2.438675 3.779774 11.382594 15 C 4.926714 3.738720 3.287644 3.586628 10.941883 16 C 5.550082 4.224200 4.206875 3.991281 11.060396 17 C 6.150426 5.186675 5.149455 4.761862 11.237292 18 C 6.428426 5.862135 5.524150 5.009364 11.059132 19 C 5.680415 5.366184 4.757034 4.977232 11.295814 20 C 4.769351 4.270379 3.539576 4.481123 11.391540 21 C 5.780530 4.333621 3.761855 2.408442 9.953790 22 C 7.085781 5.394747 5.047687 1.301467 8.877382 23 C 9.194188 7.255921 7.183800 2.306864 7.768660 24 C 9.301889 7.567634 7.257863 1.376944 6.866001 25 C 10.628918 8.981067 8.587009 2.459193 5.390257 26 C 11.807163 10.040022 9.744831 3.736945 4.831835 27 C 13.040868 11.342276 10.981975 4.876445 3.509251 28 C 13.214927 11.691963 11.193962 5.074487 2.595237 29 C 12.181803 10.805305 10.209598 4.228917 3.510463 30 C 10.855472 9.431919 8.869710 2.845386 4.833229 31 C 14.573410 13.098178 12.564619 6.476473 1.159791 32 H 2.150476 2.100291 3.131221 8.565069 16.164019 33 H 2.150119 3.228136 2.129111 7.343417 14.526562 34 H 5.853159 4.201936 4.460164 4.102041 11.177043 35 H 7.467697 6.944346 6.606665 5.430461 10.758953 36 H 6.030851 4.880482 4.037368 2.570291 9.725801 37 H 10.054603 8.034044 8.076844 3.349663 7.731538 38 H 11.850382 9.953031 9.787407 4.090936 5.633239 39 H 13.950842 12.179315 11.880606 5.838996 3.490920 40 H 12.497823 11.280315 10.588981 4.861903 3.493138 41 H 10.078878 8.807523 8.150666 2.478402 5.649738 42 H 3.933203 3.307507 2.068397 4.962388 12.159544 43 H 4.154974 2.793119 2.085035 5.130886 12.479381 11 12 13 14 15 11 C 0.000000 12 C 2.092157 0.000000 13 C 3.480992 2.537418 0.000000 14 C 4.057256 3.614916 1.517758 0.000000 15 C 4.662035 4.124690 2.691161 1.570683 0.000000 16 C 5.049706 5.043634 3.894446 2.590591 1.479807 17 C 5.782858 5.747650 4.992583 3.828013 2.451824 18 C 6.360009 5.892198 5.311071 4.373049 2.813284 19 C 5.837615 4.978853 4.516244 3.893487 2.433467 20 C 4.888983 3.912942 3.184985 2.686307 1.470031 21 C 5.479270 4.794439 2.598791 1.469543 1.584041 22 C 6.612158 6.178155 3.885782 2.621240 2.680528 23 C 8.507218 8.408625 6.088448 4.794681 4.887631 24 C 8.798055 8.382194 6.045982 4.836342 4.719526 25 C 10.197216 9.653527 7.328636 6.190762 5.947850 26 C 11.284957 10.870363 8.493534 7.334540 7.187518 27 C 12.576115 12.063387 9.702486 8.585475 8.354978 28 C 12.883696 12.173559 9.895950 8.853014 8.476658 29 C 11.951617 11.107630 8.922953 7.939287 7.462641 30 C 10.587682 9.804357 7.595608 6.570095 6.132445 31 C 14.279851 13.510298 11.257040 10.248048 9.831871 32 H 1.080203 3.136216 4.463174 4.873812 5.430836 33 H 3.150208 1.079563 2.876744 4.063642 4.431568 34 H 5.116954 5.456683 4.160553 2.759512 2.219742 35 H 7.420900 6.942975 6.348359 5.372674 3.805411 36 H 5.952780 4.892963 2.757002 2.178426 2.211830 37 H 9.280726 9.332501 7.031592 5.735939 5.864773 38 H 11.217752 10.982138 8.579956 7.388739 7.383727 39 H 13.428852 12.998981 10.608297 9.477519 9.304187 40 H 12.375973 11.388664 9.316578 8.419478 7.843590 41 H 9.910722 8.999244 6.899705 5.948121 5.403778 42 H 4.145440 2.666268 1.086398 2.176399 2.905378 43 H 3.904059 3.175190 1.093001 2.120648 3.560889 16 17 18 19 20 16 C 0.000000 17 C 1.346399 0.000000 18 C 2.412866 1.449182 0.000000 19 C 2.772654 2.381075 1.350117 0.000000 20 C 2.440518 2.730526 2.350615 1.335755 0.000000 21 C 2.639625 3.732619 4.054895 3.638290 2.644949 22 C 3.100808 4.135047 4.640644 4.577998 3.861023 23 C 4.748708 5.590551 6.309174 6.614995 6.126469 24 C 4.819425 5.536546 5.946621 6.131945 5.729623 25 C 6.056296 6.587524 6.803202 7.013468 6.773114 26 C 7.171244 7.702875 8.028471 8.334857 8.100391 27 C 8.360186 8.780016 8.970073 9.279183 9.146574 28 C 8.592746 8.894591 8.856709 9.087408 9.061575 29 C 7.696628 7.957961 7.771205 7.899611 7.904233 30 C 6.388238 6.754468 6.668337 6.773083 6.673044 31 C 9.949559 10.175168 10.051663 10.286503 10.334605 32 H 5.578506 6.238015 6.942805 6.575175 5.731862 33 H 5.522812 6.137533 6.035454 4.945698 3.930618 34 H 1.082034 2.111733 3.398040 3.854522 3.429476 35 H 3.307181 2.186104 1.088457 2.159849 3.326936 36 H 3.478973 4.385724 4.370525 3.695261 2.711682 37 H 5.577223 6.363942 7.170110 7.581718 7.136644 38 H 7.269925 7.892101 8.399000 8.758013 8.443322 39 H 9.244567 9.674326 9.935608 10.295112 10.154434 40 H 8.157151 8.315572 7.942150 7.995383 8.094816 41 H 5.797244 6.124560 5.883829 5.863721 5.783318 42 H 4.304750 5.247011 5.269378 4.266092 2.962123 43 H 4.680917 5.880296 6.294737 5.549959 4.219310 21 22 23 24 25 21 C 0.000000 22 C 1.477153 0.000000 23 C 3.889246 2.423874 0.000000 24 C 3.612191 2.217251 1.367359 0.000000 25 C 4.863770 3.588605 2.539930 1.475897 0.000000 26 C 6.093501 4.721503 3.029758 2.508580 1.400429 27 C 7.278760 5.973956 4.411035 3.779784 2.421913 28 C 7.450190 6.309385 5.210520 4.270784 2.795020 29 C 6.490092 5.520760 4.950572 3.765075 2.421810 30 C 5.130563 4.135884 3.768304 2.485931 1.399889 31 C 8.828365 7.727489 6.621910 5.706216 4.230466 32 H 6.304977 7.325807 9.050348 9.461564 10.889513 33 H 5.010975 6.462661 8.797737 8.609901 9.786112 34 H 2.962562 3.079900 4.316035 4.690169 6.019531 35 H 4.885575 5.277326 6.696203 6.245439 6.910491 36 H 1.085143 2.128390 4.478822 3.909781 4.946444 37 H 4.932024 3.482960 1.080076 2.210874 2.943506 38 H 6.288644 4.841021 2.738703 2.738053 2.162304 39 H 8.220196 6.865900 5.072834 4.653786 3.404691 40 H 6.950825 6.156487 5.889953 4.632648 3.404650 41 H 4.480479 3.741650 4.033844 2.677736 2.146991 42 H 2.758369 4.154020 6.488016 6.216872 7.367275 43 H 3.076811 4.111411 6.090104 6.144407 7.429995 26 27 28 29 30 26 C 0.000000 27 C 1.385499 0.000000 28 C 2.408199 1.399635 0.000000 29 C 2.787589 2.425000 1.399015 0.000000 30 C 2.412719 2.787793 2.408279 1.386057 0.000000 31 C 3.720289 2.454083 1.435446 2.454699 3.721193 32 H 11.919409 13.236859 13.612965 12.730832 11.357110 33 H 11.056834 12.181256 12.176300 11.041174 9.793309 34 H 6.990238 8.252180 8.658471 7.906335 6.579252 35 H 8.089249 8.909477 8.703658 7.627957 6.657841 36 H 6.250218 7.318799 7.318950 6.247394 4.960167 37 H 2.923913 4.254136 5.283871 5.303712 4.304042 38 H 1.084356 2.131403 3.384877 3.871783 3.401476 39 H 2.147077 1.083965 2.156788 3.406798 3.871741 40 H 3.871655 3.406926 2.156191 1.084074 2.147689 41 H 3.391951 3.871096 3.392890 2.145205 1.083341 42 H 8.609917 9.730017 9.774214 8.704834 7.438278 43 H 8.498975 9.723570 10.003584 9.119306 7.804283 31 32 33 34 35 31 C 0.000000 32 H 15.022068 0.000000 33 H 13.465058 4.165620 0.000000 34 H 10.046668 5.512321 6.079427 0.000000 35 H 9.808785 7.970350 7.032298 4.190593 0.000000 36 H 8.636660 6.876036 4.876309 3.972009 5.134132 37 H 6.623882 9.745228 9.775792 5.018200 7.497450 38 H 4.583469 11.782915 11.262616 6.929024 8.530662 39 H 2.674934 14.052412 13.153501 9.056150 9.862443 40 H 2.676020 13.196869 11.227959 8.489875 7.722010 41 H 4.597153 10.724829 8.921431 6.142347 5.904626 42 H 11.081841 5.194618 2.573165 4.781400 6.252562 43 H 11.366345 4.810909 3.530146 4.758660 7.315562 36 37 38 39 40 36 H 0.000000 37 H 5.551284 0.000000 38 H 6.588962 2.281061 0.000000 39 H 8.308915 4.708383 2.454777 0.000000 40 H 6.577740 6.321367 4.955819 4.301701 0.000000 41 H 4.180367 4.774918 4.295211 4.955047 2.476678 42 H 2.493514 7.494853 8.824150 10.685849 8.982411 43 H 3.218096 6.969076 8.504738 10.575880 9.574944 41 42 43 41 H 0.000000 42 H 6.643208 0.000000 43 H 7.204001 1.776959 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3249909 0.0642611 0.0618947 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.0078551627 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2862.9737341079 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ 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-94797.chk" B after Tr= 0.000022 0.000002 0.000001 Rot= 1.000000 -0.000000 0.000001 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36561243. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 1768. Iteration 1 A*A^-1 deviation from orthogonality is 2.01D-15 for 3456 2651. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 1768. Iteration 1 A^-1*A deviation from orthogonality is 1.83D-15 for 2506 1732. Error on total polarization charges = 0.00838 SCF Done: E(RwB97XD) = -1754.31092692 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 0.000001440 -0.000000248 0.000000058 2 9 -0.000000157 -0.000002419 -0.000000140 3 9 -0.000001362 0.000000975 -0.000000043 4 8 0.000001360 0.000000476 0.000000013 5 1 0.000001646 0.000000673 0.000000258 6 7 0.000000506 0.000001764 0.000000152 7 7 0.000000890 0.000001419 0.000000259 8 7 0.000000868 0.000001550 0.000000054 9 7 0.000000022 0.000000055 0.000000082 10 7 -0.000001517 -0.000001373 -0.000000064 11 6 0.000001258 0.000001311 0.000000173 12 6 -0.000000364 0.000002341 0.000000110 13 6 0.000000469 0.000001755 0.000000112 14 6 0.000000787 0.000001220 0.000000123 15 6 -0.000000328 -0.000000195 -0.000000217 16 6 0.000000162 -0.000000879 -0.000000044 17 6 -0.000000535 -0.000001496 -0.000000176 18 6 -0.000001547 -0.000001420 -0.000000166 19 6 -0.000001702 -0.000000473 -0.000000144 20 6 -0.000001071 0.000000246 -0.000000002 21 6 -0.000000058 0.000000621 0.000000197 22 6 0.000000630 0.000000078 -0.000000012 23 6 0.000001426 -0.000000765 0.000000139 24 6 0.000000459 -0.000000429 -0.000000022 25 6 0.000000051 -0.000000668 -0.000000073 26 6 0.000000546 -0.000001032 0.000000055 27 6 0.000000138 -0.000001181 -0.000000021 28 6 -0.000000728 -0.000000977 0.000000020 29 6 -0.000001344 -0.000000717 -0.000000101 30 6 -0.000000906 -0.000000423 -0.000000082 31 6 -0.000001446 -0.000001341 -0.000000555 32 1 0.000001627 0.000001065 0.000000222 33 1 -0.000000655 0.000002372 0.000000085 34 1 0.000000868 -0.000001028 -0.000000009 35 1 -0.000001908 -0.000001964 -0.000000265 36 1 -0.000000540 0.000001093 -0.000000022 37 1 0.000001961 -0.000001030 0.000000071 38 1 0.000001310 -0.000001019 0.000000042 39 1 0.000000568 -0.000001403 -0.000000081 40 1 -0.000002071 -0.000000651 -0.000000214 41 1 -0.000001319 -0.000000288 -0.000000094 42 1 -0.000000287 0.000002087 0.000000110 43 1 0.000000856 0.000002320 0.000000212 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002419 RMS 0.000000967 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 0.000000054 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= -4.87D-11 DEPred=-5.25D-11 R= 9.27D-01 Trust test= 9.27D-01 RLast= 1.93D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 ITU= -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 0 ITU= 0 -1 -1 0 -1 -1 0 -1 0 0 0 0 -1 -1 0 -1 -1 0 -1 0 ITU= -1 -1 -1 -1 0 0 0 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 -1 ITU= 0 0 -1 0 -1 -1 0 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 Eigenvalues --- 0.00221 0.00268 0.00364 0.00982 0.01164 Eigenvalues --- 0.01276 0.01558 0.01590 0.01688 0.01818 Eigenvalues --- 0.01867 0.01975 0.01990 0.02057 0.02102 Eigenvalues --- 0.02117 0.02144 0.02158 0.02165 0.02198 Eigenvalues --- 0.02212 0.02226 0.02257 0.02274 0.02391 Eigenvalues --- 0.02466 0.02530 0.02553 0.02601 0.02808 Eigenvalues --- 0.03241 0.03550 0.05079 0.05411 0.05500 Eigenvalues --- 0.05827 0.06322 0.06630 0.07126 0.07309 Eigenvalues --- 0.07927 0.08263 0.09242 0.10426 0.12347 Eigenvalues --- 0.13162 0.15153 0.15855 0.15914 0.15969 Eigenvalues --- 0.15994 0.16002 0.16010 0.16038 0.16131 Eigenvalues --- 0.16734 0.17801 0.19288 0.20636 0.20838 Eigenvalues --- 0.22017 0.22683 0.22863 0.22987 0.23846 Eigenvalues --- 0.24036 0.24290 0.24661 0.24779 0.25018 Eigenvalues --- 0.25125 0.25535 0.25858 0.26033 0.28261 Eigenvalues --- 0.29539 0.30095 0.30459 0.30981 0.32474 Eigenvalues --- 0.33237 0.34041 0.34414 0.34843 0.35014 Eigenvalues --- 0.35158 0.35204 0.35291 0.35391 0.35418 Eigenvalues --- 0.35447 0.35474 0.35625 0.35705 0.35792 Eigenvalues --- 0.36005 0.36223 0.36906 0.40672 0.42211 Eigenvalues --- 0.42425 0.42616 0.44231 0.45842 0.46643 Eigenvalues --- 0.46832 0.47933 0.48364 0.49100 0.50498 Eigenvalues --- 0.51287 0.51421 0.52036 0.52742 0.53523 Eigenvalues --- 0.55032 0.56215 0.56862 0.58200 0.61259 Eigenvalues --- 0.64732 0.68179 1.28582 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 153 152 151 150 149 148 147 146 145 144 RFO step: Lambda=-4.13638595D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.21486864D-03 Quartic linear search produced a step of -0.17640. Iteration 1 RMS(Cart)= 0.00000899 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29304 0.00000 -0.00000 0.00000 0.00000 3.29304 R2 3.24018 0.00000 -0.00000 -0.00000 -0.00000 3.24018 R3 2.53678 -0.00000 -0.00000 -0.00000 -0.00000 2.53678 R4 2.55221 -0.00000 -0.00000 -0.00000 -0.00000 2.55221 R5 1.84800 -0.00000 -0.00000 -0.00000 -0.00000 1.84800 R6 2.60080 0.00000 0.00000 0.00000 0.00000 2.60080 R7 2.55997 0.00000 0.00000 0.00000 0.00000 2.55997 R8 2.49910 -0.00000 0.00000 0.00000 0.00000 2.49910 R9 2.55995 -0.00000 -0.00000 -0.00000 -0.00000 2.55995 R10 2.49648 0.00000 0.00000 -0.00000 -0.00000 2.49648 R11 2.53354 0.00000 0.00000 -0.00000 -0.00000 2.53354 R12 2.74557 -0.00000 0.00000 0.00000 0.00000 2.74557 R13 2.45942 0.00000 0.00000 0.00000 0.00000 2.45942 R14 2.60205 0.00000 -0.00000 0.00000 0.00000 2.60205 R15 2.19169 0.00000 0.00000 0.00000 0.00000 2.19169 R16 2.04129 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0.00000 0.00000 2.58393 R35 2.04105 -0.00000 -0.00000 -0.00000 -0.00000 2.04105 R36 2.78904 0.00000 0.00000 0.00000 0.00000 2.78904 R37 2.64643 0.00000 0.00000 0.00000 0.00000 2.64643 R38 2.64541 0.00000 0.00000 0.00000 0.00000 2.64541 R39 2.61821 -0.00000 -0.00000 0.00000 -0.00000 2.61821 R40 2.04914 -0.00000 -0.00000 -0.00000 -0.00000 2.04914 R41 2.64493 -0.00000 0.00000 -0.00000 -0.00000 2.64493 R42 2.04840 -0.00000 -0.00000 -0.00000 -0.00000 2.04840 R43 2.64376 -0.00000 0.00000 -0.00000 -0.00000 2.64376 R44 2.71260 -0.00000 -0.00000 -0.00000 -0.00000 2.71260 R45 2.61927 -0.00000 -0.00000 0.00000 -0.00000 2.61927 R46 2.04860 -0.00000 -0.00000 -0.00000 -0.00000 2.04860 R47 2.04722 -0.00000 -0.00000 -0.00000 -0.00000 2.04722 A1 1.55382 0.00000 0.00000 0.00000 0.00000 1.55382 A2 1.86580 -0.00000 -0.00000 -0.00000 -0.00000 1.86579 A3 1.79398 -0.00000 -0.00000 -0.00000 -0.00000 1.79398 A4 1.79334 -0.00000 -0.00000 -0.00000 -0.00000 1.79334 A5 1.90975 0.00000 0.00000 0.00000 0.00000 1.90975 A6 2.09552 -0.00000 -0.00000 0.00000 -0.00000 2.09552 A7 2.27767 0.00000 0.00000 -0.00000 -0.00000 2.27767 A8 1.94989 0.00000 0.00000 0.00000 0.00000 1.94989 A9 2.00092 0.00000 0.00000 0.00000 0.00000 2.00092 A10 2.15845 0.00000 0.00000 0.00000 0.00000 2.15845 A11 2.12382 -0.00000 -0.00000 -0.00000 -0.00000 2.12382 A12 1.92676 -0.00000 -0.00000 0.00000 -0.00000 1.92676 A13 2.21229 0.00000 0.00000 0.00000 0.00000 2.21229 A14 2.14413 0.00000 0.00000 -0.00000 -0.00000 2.14413 A15 1.92572 -0.00000 -0.00000 0.00000 -0.00000 1.92572 A16 1.88882 0.00000 0.00000 -0.00000 -0.00000 1.88882 A17 1.90501 0.00000 0.00000 0.00000 0.00000 1.90501 A18 1.96050 0.00000 0.00000 -0.00000 0.00000 1.96050 A19 1.87661 -0.00000 -0.00000 0.00000 0.00000 1.87661 A20 1.90664 -0.00000 0.00000 -0.00000 0.00000 1.90664 A21 1.97503 -0.00000 -0.00000 0.00000 0.00000 1.97503 A22 2.00789 -0.00000 -0.00000 0.00000 -0.00000 2.00789 A23 2.00664 -0.00000 -0.00000 -0.00000 -0.00000 2.00664 A24 2.11579 0.00000 0.00000 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0.00000 -0.00000 0.00000 0.00000 -0.03446 D40 -2.58444 0.00000 -0.00000 -0.00000 -0.00000 -2.58445 D41 2.44868 -0.00000 -0.00000 0.00000 0.00000 2.44868 D42 -0.10130 -0.00000 -0.00000 -0.00000 -0.00000 -0.10131 D43 0.07858 -0.00000 0.00000 -0.00000 -0.00000 0.07858 D44 2.67211 0.00000 0.00000 -0.00000 0.00000 2.67211 D45 -2.39380 -0.00000 0.00000 -0.00000 0.00000 -2.39380 D46 0.19973 0.00000 0.00000 0.00000 0.00000 0.19973 D47 -2.89632 0.00000 -0.00000 -0.00001 -0.00001 -2.89632 D48 0.26217 0.00000 -0.00000 -0.00001 -0.00001 0.26216 D49 -0.27479 -0.00000 -0.00000 -0.00000 -0.00000 -0.27479 D50 2.88370 -0.00000 -0.00000 -0.00000 -0.00000 2.88369 D51 2.28132 -0.00000 -0.00000 -0.00001 -0.00001 2.28131 D52 -0.84338 -0.00000 -0.00000 -0.00001 -0.00001 -0.84339 D53 0.05887 0.00000 0.00000 0.00001 0.00001 0.05888 D54 3.08810 0.00000 0.00000 0.00001 0.00001 3.08811 D55 -2.51434 0.00000 0.00000 0.00001 0.00001 -2.51433 D56 0.51489 0.00000 0.00000 0.00000 0.00000 0.51490 D57 1.21943 0.00000 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0.00000 -0.00001 -0.06915 D76 3.05653 0.00000 -0.00001 0.00000 -0.00001 3.05652 D77 1.26324 -0.00000 -0.00001 0.00000 -0.00001 1.26323 D78 -1.89428 -0.00000 -0.00001 0.00000 -0.00001 -1.89428 D79 -2.68465 -0.00000 -0.00001 0.00000 -0.00001 -2.68467 D80 0.44101 -0.00000 -0.00001 0.00000 -0.00001 0.44100 D81 0.00826 -0.00000 0.00000 -0.00000 -0.00000 0.00826 D82 3.13970 -0.00000 0.00000 -0.00000 -0.00000 3.13970 D83 -3.12139 -0.00000 -0.00000 0.00000 -0.00000 -3.12139 D84 0.01005 -0.00000 -0.00000 -0.00000 -0.00000 0.01005 D85 -2.95313 -0.00000 -0.00001 -0.00000 -0.00001 -2.95314 D86 0.18893 -0.00000 -0.00001 -0.00000 -0.00001 0.18892 D87 0.19904 -0.00000 -0.00001 0.00000 -0.00001 0.19903 D88 -2.94209 -0.00000 -0.00001 0.00000 -0.00001 -2.94210 D89 -3.13229 0.00000 -0.00000 0.00000 0.00000 -3.13229 D90 0.02182 0.00000 -0.00000 0.00000 -0.00000 0.02182 D91 0.00884 0.00000 -0.00000 0.00000 0.00000 0.00884 D92 -3.12024 -0.00000 -0.00000 -0.00000 -0.00000 -3.12024 D93 3.13425 -0.00000 0.00000 -0.00000 -0.00000 3.13425 D94 -0.00632 -0.00000 0.00000 -0.00000 -0.00000 -0.00632 D95 -0.00689 -0.00000 0.00000 -0.00000 0.00000 -0.00689 D96 3.13573 -0.00000 0.00000 -0.00000 0.00000 3.13573 D97 -0.00478 -0.00000 0.00000 -0.00000 -0.00000 -0.00478 D98 -3.14010 -0.00000 -0.00000 -0.00000 -0.00000 -3.14010 D99 3.12451 0.00000 0.00000 0.00000 0.00000 3.12451 D100 -0.01082 0.00000 0.00000 0.00000 0.00000 -0.01082 D101 -0.00135 -0.00000 0.00000 -0.00000 -0.00000 -0.00135 D102 -3.13954 -0.00000 0.00000 -0.00000 -0.00000 -3.13954 D103 3.13399 0.00000 0.00000 0.00000 0.00000 3.13399 D104 -0.00420 -0.00000 0.00000 -0.00000 0.00000 -0.00420 D105 0.00328 0.00000 -0.00000 0.00000 0.00000 0.00328 D106 -3.14003 0.00000 -0.00000 0.00000 0.00000 -3.14003 D107 3.14146 0.00000 0.00000 0.00000 0.00000 3.14146 D108 -0.00185 0.00000 0.00000 0.00000 0.00000 -0.00185 D109 0.00090 -0.00000 -0.00000 -0.00000 -0.00000 0.00090 D110 3.14146 -0.00000 -0.00000 -0.00000 -0.00000 3.14146 D111 -3.13897 0.00000 -0.00000 -0.00000 -0.00000 -3.13897 D112 0.00159 -0.00000 -0.00000 -0.00000 -0.00000 0.00159 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=-8.523839D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.698617 5.255621 7.297027 2 9 0 -1.098349 8.020841 3.889209 3 9 0 3.916382 9.708283 4.006342 4 8 0 3.114794 5.639115 4.848447 5 1 0 3.293436 5.419489 3.912406 6 7 0 5.245580 7.458534 0.932360 7 7 0 4.379180 6.034008 2.446619 8 7 0 4.970325 7.082093 3.068864 9 7 0 2.057543 7.509883 8.469823 10 7 0 -0.507670 9.397691 15.390498 11 6 0 4.568148 6.309406 1.168456 12 6 0 5.475834 7.918201 2.150804 13 6 0 4.955343 7.170373 4.518997 14 6 0 3.553386 6.928335 5.047697 15 6 0 2.441470 8.032680 4.942329 16 6 0 1.081353 7.560681 4.600088 17 6 0 0.135994 8.437663 4.212802 18 6 0 0.376359 9.857384 4.376347 19 6 0 1.664936 10.258627 4.339076 20 6 0 2.680442 9.398546 4.454175 21 6 0 3.101069 7.551034 6.299581 22 6 0 2.320453 6.882264 7.360414 23 6 0 1.044203 5.475818 8.866489 24 6 0 1.333866 6.725487 9.339875 25 6 0 0.939464 7.282819 10.648348 26 6 0 0.403351 6.470803 11.655530 27 6 0 0.027309 7.009773 12.875248 28 6 0 0.189765 8.380486 13.107051 29 6 0 0.730924 9.201238 12.111682 30 6 0 1.101423 8.651345 10.894513 31 6 0 -0.195945 8.943280 14.369982 32 1 0 4.204441 5.657424 0.387768 33 1 0 5.989658 8.831490 2.410315 34 1 0 0.851260 6.506399 4.679739 35 1 0 -0.454263 10.488437 4.687118 36 1 0 3.741201 8.326395 6.707726 37 1 0 0.481620 4.685477 9.341280 38 1 0 0.286077 5.404498 11.497203 39 1 0 -0.385583 6.374035 13.650061 40 1 0 0.857343 10.262440 12.293571 41 1 0 1.521046 9.280563 10.118865 42 1 0 5.341376 8.145059 4.803999 43 1 0 5.601837 6.391980 4.932277 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.204102 0.000000 3 F 5.964334 5.292325 0.000000 4 O 2.854500 4.933895 4.231998 0.000000 5 H 3.745125 5.104443 4.334817 0.977917 0.000000 6 N 7.612014 7.021721 4.034539 4.815213 4.104783 7 N 5.596227 6.002657 4.018359 2.742880 1.924838 8 N 5.649551 6.195403 2.981029 2.948236 2.507543 9 N 2.566316 5.585943 5.311394 4.210929 5.164033 10 N 9.355679 11.598460 12.217517 11.763672 12.728752 11 C 6.848653 6.514652 4.475573 4.012961 3.153744 12 C 6.916669 6.800916 3.013189 4.248061 3.756283 13 C 4.689349 6.145495 2.789846 2.416797 2.489072 14 C 3.361194 4.916737 2.990701 1.376282 1.906063 15 C 3.715978 3.693172 2.420554 2.488239 2.935193 16 C 3.601083 2.338417 3.605845 2.808733 3.154508 17 C 4.698896 1.342407 3.993549 4.136322 4.378247 18 C 5.608473 2.405194 3.562429 5.051307 5.330994 19 C 5.812114 3.584105 2.341495 4.868412 5.123603 20 C 5.119532 4.061591 1.350569 3.804922 4.062286 21 C 2.868918 4.864743 3.252292 2.400294 3.206103 22 C 1.742603 5.003381 4.667244 2.913138 3.869776 23 C 1.714631 5.986734 7.055792 4.523127 5.441063 24 C 2.542987 6.107649 6.634232 4.952256 5.916331 25 C 3.989637 7.098121 7.672103 6.408797 7.374694 26 C 4.706477 8.060612 9.018466 7.374280 8.331496 27 C 6.081683 9.112533 10.053075 8.708662 9.671046 28 C 6.767407 9.314354 9.923387 9.180166 10.146022 29 C 6.299621 8.505800 8.723575 8.433631 9.385959 30 C 4.982919 7.369587 7.515850 7.048553 7.999977 31 C 8.198469 10.559916 11.175933 10.608399 11.573841 32 H 7.360602 6.779779 5.439349 4.591876 3.648235 33 H 7.421578 7.285885 2.759446 4.939695 4.600830 34 H 3.022029 2.592189 4.483358 2.429862 2.781078 35 H 6.231283 2.672179 4.491618 6.023298 6.351351 36 H 3.734846 5.608801 3.039371 3.327278 4.057636 37 H 2.446450 6.583770 8.092449 5.294203 6.157740 38 H 4.433837 8.163545 9.370948 7.229290 8.159264 39 H 6.779070 9.924427 11.073637 9.500588 10.453147 40 H 7.123302 8.915313 8.851156 9.049922 9.981616 41 H 4.918786 6.874354 6.579020 6.601324 7.521263 42 H 5.275768 6.505561 2.260648 3.352521 3.523880 43 H 4.703028 6.973784 3.833534 2.599849 2.704550 6 7 8 9 10 6 N 0.000000 7 N 2.252311 0.000000 8 N 2.186807 1.354668 0.000000 9 N 8.184105 6.621721 6.151233 0.000000 10 N 15.681135 14.238668 13.681853 7.618391 0.000000 11 C 1.354677 1.321081 2.090537 7.813721 15.413238 12 C 1.322467 2.200077 1.340690 7.195932 14.604133 13 C 3.609881 2.432702 1.452894 4.911369 12.369115 14 C 4.481142 2.871822 2.438675 3.779774 11.382593 15 C 4.926716 3.738713 3.287643 3.586632 10.941888 16 C 5.550085 4.224194 4.206875 3.991288 11.060405 17 C 6.150436 5.186674 5.149458 4.761864 11.237297 18 C 6.428440 5.862135 5.524154 5.009360 11.059130 19 C 5.680426 5.366183 4.757037 4.977228 11.295812 20 C 4.769356 4.270375 3.539576 4.481125 11.391542 21 C 5.780532 4.333619 3.761855 2.408442 9.953789 22 C 7.085784 5.394745 5.047688 1.301468 8.877382 23 C 9.194191 7.255920 7.183802 2.306864 7.768661 24 C 9.301891 7.567632 7.257864 1.376944 6.866001 25 C 10.628920 8.981065 8.587008 2.459193 5.390257 26 C 11.807166 10.040022 9.744832 3.736946 4.831834 27 C 13.040871 11.342274 10.981976 4.876446 3.509251 28 C 13.214929 11.691961 11.193961 5.074487 2.595237 29 C 12.181805 10.805302 10.209596 4.228916 3.510462 30 C 10.855474 9.431916 8.869708 2.845385 4.833229 31 C 14.573412 13.098176 12.564618 6.476473 1.159791 32 H 2.150476 2.100290 3.131220 8.565069 16.164019 33 H 2.150119 3.228136 2.129111 7.343420 14.526563 34 H 5.853158 4.201928 4.460161 4.102053 11.177058 35 H 7.467712 6.944346 6.606669 5.430452 10.758947 36 H 6.030854 4.880480 4.037369 2.570289 9.725796 37 H 10.054606 8.034044 8.076846 3.349663 7.731539 38 H 11.850386 9.953032 9.787410 4.090937 5.633238 39 H 13.950845 12.179314 11.880607 5.838997 3.490920 40 H 12.497825 11.280311 10.588977 4.861902 3.493138 41 H 10.078880 8.807519 8.150663 2.478401 5.649737 42 H 3.933203 3.307506 2.068397 4.962386 12.159539 43 H 4.154973 2.793122 2.085035 5.130883 12.479374 11 12 13 14 15 11 C 0.000000 12 C 2.092157 0.000000 13 C 3.480992 2.537418 0.000000 14 C 4.057256 3.614918 1.517758 0.000000 15 C 4.662033 4.124692 2.691160 1.570681 0.000000 16 C 5.049705 5.043637 3.894447 2.590592 1.479808 17 C 5.782863 5.747658 4.992585 3.828014 2.451824 18 C 6.360016 5.892208 5.311071 4.373048 2.813284 19 C 5.837620 4.978862 4.516244 3.893486 2.433466 20 C 4.888984 3.912947 3.184985 2.686306 1.470031 21 C 5.479270 4.794442 2.598791 1.469544 1.584042 22 C 6.612158 6.178157 3.885782 2.621241 2.680529 23 C 8.507219 8.408628 6.088451 4.794682 4.887630 24 C 8.798056 8.382196 6.045982 4.836343 4.719529 25 C 10.197217 9.653529 7.328635 6.190763 5.947854 26 C 11.284959 10.870366 8.493535 7.334542 7.187521 27 C 12.576116 12.063389 9.702487 8.585476 8.354981 28 C 12.883697 12.173560 9.895948 8.853014 8.476663 29 C 11.951618 11.107630 8.922948 7.939286 7.462648 30 C 10.587683 9.804357 7.595603 6.570094 6.132451 31 C 14.279851 13.510298 11.257037 10.248047 9.831876 32 H 1.080203 3.136216 4.463174 4.873811 5.430832 33 H 3.150208 1.079563 2.876744 4.063644 4.431572 34 H 5.116949 5.456682 4.160553 2.759513 2.219742 35 H 7.420909 6.942985 6.348358 5.372671 3.805410 36 H 5.952780 4.892965 2.757003 2.178426 2.211831 37 H 9.280728 9.332504 7.031595 5.735940 5.864772 38 H 11.217754 10.982142 8.579961 7.388742 7.383727 39 H 13.428853 12.998984 10.608298 9.477521 9.304189 40 H 12.375973 11.388662 9.316571 8.419476 7.843599 41 H 9.910722 8.999243 6.899697 5.948119 5.403787 42 H 4.145440 2.666268 1.086398 2.176399 2.905378 43 H 3.904059 3.175188 1.093001 2.120648 3.560887 16 17 18 19 20 16 C 0.000000 17 C 1.346399 0.000000 18 C 2.412866 1.449183 0.000000 19 C 2.772654 2.381075 1.350117 0.000000 20 C 2.440517 2.730526 2.350615 1.335755 0.000000 21 C 2.639626 3.732617 4.054890 3.638285 2.644948 22 C 3.100810 4.135043 4.640636 4.577992 3.861022 23 C 4.748707 5.590543 6.309161 6.614986 6.126466 24 C 4.819429 5.536544 5.946613 6.131939 5.729623 25 C 6.056302 6.587525 6.803196 7.013462 6.773115 26 C 7.171247 7.702870 8.028460 8.334848 8.100391 27 C 8.360190 8.780014 8.970064 9.279175 9.146574 28 C 8.592754 8.894595 8.856706 9.087404 9.061577 29 C 7.696641 7.957970 7.771207 7.899611 7.904237 30 C 6.388250 6.754477 6.668338 6.773083 6.673048 31 C 9.949568 10.175172 10.051660 10.286500 10.334607 32 H 5.578504 6.238019 6.942812 6.575180 5.731861 33 H 5.522818 6.137544 6.035468 4.945711 3.930627 34 H 1.082034 2.111733 3.398041 3.854521 3.429475 35 H 3.307181 2.186105 1.088457 2.159849 3.326936 36 H 3.478973 4.385720 4.370517 3.695253 2.711680 37 H 5.577220 6.363933 7.170095 7.581707 7.136640 38 H 7.269924 7.892091 8.398985 8.758002 8.443320 39 H 9.244569 9.674320 9.935596 10.295102 10.154433 40 H 8.157167 8.315586 7.942157 7.995387 8.094821 41 H 5.797260 6.124575 5.883838 5.863725 5.783324 42 H 4.304750 5.247011 5.269377 4.266091 2.962123 43 H 4.680918 5.880298 6.294737 5.549958 4.219309 21 22 23 24 25 21 C 0.000000 22 C 1.477153 0.000000 23 C 3.889247 2.423875 0.000000 24 C 3.612191 2.217251 1.367359 0.000000 25 C 4.863769 3.588606 2.539930 1.475897 0.000000 26 C 6.093502 4.721504 3.029758 2.508581 1.400429 27 C 7.278761 5.973957 4.411035 3.779784 2.421913 28 C 7.450189 6.309385 5.210520 4.270784 2.795020 29 C 6.490091 5.520760 4.950572 3.765075 2.421810 30 C 5.130562 4.135884 3.768305 2.485931 1.399889 31 C 8.828364 7.727489 6.621910 5.706216 4.230466 32 H 6.304977 7.325806 9.050349 9.461564 10.889514 33 H 5.010978 6.462664 8.797741 8.609905 9.786115 34 H 2.962566 3.079906 4.316040 4.690179 6.019544 35 H 4.885567 5.277314 6.696185 6.245426 6.910480 36 H 1.085143 2.128389 4.478822 3.909780 4.946442 37 H 4.932024 3.482960 1.080076 2.210875 2.943507 38 H 6.288646 4.841023 2.738703 2.738053 2.162304 39 H 8.220197 6.865901 5.072834 4.653786 3.404691 40 H 6.950823 6.156486 5.889953 4.632647 3.404650 41 H 4.480476 3.741650 4.033845 2.677736 2.146991 42 H 2.758370 4.154020 6.488018 6.216872 7.367273 43 H 3.076811 4.111412 6.090107 6.144406 7.429992 26 27 28 29 30 26 C 0.000000 27 C 1.385499 0.000000 28 C 2.408199 1.399635 0.000000 29 C 2.787589 2.425000 1.399015 0.000000 30 C 2.412719 2.787793 2.408279 1.386057 0.000000 31 C 3.720289 2.454083 1.435446 2.454699 3.721193 32 H 11.919410 13.236859 13.612966 12.730833 11.357111 33 H 11.056838 12.181259 12.176301 11.041174 9.793309 34 H 6.990247 8.252190 8.658485 7.906353 6.579270 35 H 8.089231 8.909461 8.703649 7.627956 6.657839 36 H 6.250218 7.318798 7.318946 6.247388 4.960162 37 H 2.923913 4.254136 5.283871 5.303713 4.304043 38 H 1.084356 2.131402 3.384877 3.871783 3.401476 39 H 2.147077 1.083965 2.156788 3.406798 3.871741 40 H 3.871655 3.406926 2.156191 1.084074 2.147689 41 H 3.391951 3.871096 3.392890 2.145205 1.083341 42 H 8.609919 9.730018 9.774210 8.704827 7.438272 43 H 8.498976 9.723570 10.003579 9.119297 7.804275 31 32 33 34 35 31 C 0.000000 32 H 15.022069 0.000000 33 H 13.465059 4.165620 0.000000 34 H 10.046683 5.512313 6.079430 0.000000 35 H 9.808776 7.970359 7.032313 4.190594 0.000000 36 H 8.636656 6.876036 4.876313 3.972012 5.134121 37 H 6.623882 9.745228 9.775796 5.018203 7.497430 38 H 4.583469 11.782916 11.262621 6.929028 8.530639 39 H 2.674934 14.052412 13.153505 9.056157 9.862423 40 H 2.676019 13.196870 11.227957 8.489895 7.722015 41 H 4.597153 10.724831 8.921430 6.142368 5.904632 42 H 11.081837 5.194617 2.573165 4.781400 6.252560 43 H 11.366340 4.810910 3.530143 4.758660 7.315559 36 37 38 39 40 36 H 0.000000 37 H 5.551284 0.000000 38 H 6.588964 2.281059 0.000000 39 H 8.308916 4.708382 2.454777 0.000000 40 H 6.577733 6.321368 4.955819 4.301701 0.000000 41 H 4.180358 4.774919 4.295211 4.955047 2.476677 42 H 2.493515 7.494855 8.824154 10.685851 8.982401 43 H 3.218097 6.969080 8.504744 10.575882 9.574932 41 42 43 41 H 0.000000 42 H 6.643199 0.000000 43 H 7.203989 1.776959 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3249908 0.0642610 0.0618947 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.0078826404 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2862.9737615836 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ 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-94797.chk" B after Tr= 0.000000 -0.000004 0.000002 Rot= 1.000000 0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36561243. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 1627. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 2863 1721. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 1627. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 3239 1119. Error on total polarization charges = 0.00838 SCF Done: E(RwB97XD) = -1754.31092692 A.U. after 3 cycles NFock= 3 Conv=0.39D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001676 -0.000000300 0.000000107 2 9 -0.000000170 -0.000002432 -0.000000169 3 9 -0.000001302 0.000001069 -0.000000047 4 8 0.000001379 0.000000533 0.000000219 5 1 0.000001637 0.000000642 0.000000130 6 7 0.000000214 0.000001857 0.000000191 7 7 0.000001369 0.000001248 0.000000184 8 7 0.000000514 0.000001780 0.000000162 9 7 -0.000000084 0.000000017 -0.000000012 10 7 -0.000001634 -0.000001423 -0.000000269 11 6 0.000001144 0.000001386 0.000000095 12 6 0.000000040 0.000002026 0.000000117 13 6 0.000000375 0.000001797 0.000000128 14 6 0.000000693 0.000000968 0.000000119 15 6 -0.000000349 -0.000000023 -0.000000052 16 6 0.000000172 -0.000000922 -0.000000019 17 6 -0.000000485 -0.000001466 -0.000000099 18 6 -0.000001455 -0.000001458 -0.000000207 19 6 -0.000001785 -0.000000433 -0.000000194 20 6 -0.000001165 0.000000237 -0.000000034 21 6 -0.000000008 0.000000598 0.000000011 22 6 0.000000481 0.000000119 0.000000070 23 6 0.000001361 -0.000000677 0.000000102 24 6 0.000000538 -0.000000421 -0.000000013 25 6 0.000000047 -0.000000684 -0.000000028 26 6 0.000000588 -0.000000961 -0.000000020 27 6 0.000000178 -0.000001309 -0.000000114 28 6 -0.000000802 -0.000001033 -0.000000150 29 6 -0.000001343 -0.000000681 -0.000000266 30 6 -0.000000905 -0.000000503 -0.000000109 31 6 -0.000001296 -0.000001164 0.000000008 32 1 0.000001609 0.000001075 0.000000194 33 1 -0.000000668 0.000002414 0.000000086 34 1 0.000000848 -0.000001016 0.000000021 35 1 -0.000001926 -0.000001936 -0.000000295 36 1 -0.000000514 0.000001115 0.000000008 37 1 0.000001939 -0.000001052 0.000000089 38 1 0.000001365 -0.000001061 0.000000058 39 1 0.000000585 -0.000001425 -0.000000008 40 1 -0.000002129 -0.000000592 -0.000000203 41 1 -0.000001348 -0.000000275 -0.000000115 42 1 -0.000000288 0.000002085 0.000000112 43 1 0.000000904 0.000002281 0.000000212 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002432 RMS 0.000000967 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 0.000000057 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= 9.55D-12 DEPred=-8.52D-12 R=-1.12D+00 Trust test=-1.12D+00 RLast= 4.34D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 ITU= 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 ITU= 0 0 -1 -1 0 -1 -1 0 -1 0 0 0 0 -1 -1 0 -1 -1 0 -1 ITU= 0 -1 -1 -1 -1 0 0 0 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 ITU= -1 0 0 -1 0 -1 -1 0 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 Eigenvalues --- 0.00221 0.00268 0.00364 0.00982 0.01164 Eigenvalues --- 0.01276 0.01558 0.01590 0.01688 0.01818 Eigenvalues --- 0.01867 0.01975 0.01990 0.02057 0.02102 Eigenvalues --- 0.02117 0.02144 0.02158 0.02165 0.02198 Eigenvalues --- 0.02212 0.02226 0.02257 0.02274 0.02391 Eigenvalues --- 0.02466 0.02530 0.02553 0.02601 0.02808 Eigenvalues --- 0.03241 0.03550 0.05079 0.05411 0.05500 Eigenvalues --- 0.05827 0.06322 0.06630 0.07126 0.07309 Eigenvalues --- 0.07927 0.08263 0.09242 0.10426 0.12347 Eigenvalues --- 0.13162 0.15153 0.15855 0.15914 0.15969 Eigenvalues --- 0.15994 0.16002 0.16010 0.16038 0.16131 Eigenvalues --- 0.16734 0.17801 0.19288 0.20636 0.20838 Eigenvalues --- 0.22017 0.22683 0.22863 0.22987 0.23846 Eigenvalues --- 0.24036 0.24290 0.24661 0.24779 0.25018 Eigenvalues --- 0.25125 0.25535 0.25858 0.26033 0.28261 Eigenvalues --- 0.29539 0.30095 0.30459 0.30981 0.32474 Eigenvalues --- 0.33237 0.34041 0.34414 0.34843 0.35014 Eigenvalues --- 0.35158 0.35204 0.35291 0.35391 0.35418 Eigenvalues --- 0.35447 0.35474 0.35625 0.35705 0.35792 Eigenvalues --- 0.36005 0.36223 0.36906 0.40672 0.42211 Eigenvalues --- 0.42425 0.42616 0.44231 0.45842 0.46643 Eigenvalues --- 0.46832 0.47933 0.48364 0.49100 0.50498 Eigenvalues --- 0.51287 0.51421 0.52036 0.52742 0.53523 Eigenvalues --- 0.55032 0.56215 0.56862 0.58200 0.61259 Eigenvalues --- 0.64732 0.68179 1.28582 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 154 153 152 151 150 149 148 147 146 145 RFO step: Lambda=-6.73334449D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.21486852D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004440 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29304 -0.00000 0.00000 0.00000 0.00000 3.29304 R2 3.24018 -0.00000 0.00000 0.00000 0.00000 3.24018 R3 2.53678 -0.00000 0.00000 0.00000 0.00000 2.53678 R4 2.55221 0.00000 0.00000 0.00000 0.00000 2.55221 R5 1.84800 0.00000 0.00000 0.00000 0.00000 1.84800 R6 2.60080 0.00000 0.00000 -0.00000 -0.00000 2.60079 R7 2.55997 -0.00000 0.00000 -0.00000 -0.00000 2.55997 R8 2.49910 -0.00000 0.00000 -0.00000 -0.00000 2.49910 R9 2.55995 0.00000 0.00000 0.00000 0.00000 2.55995 R10 2.49648 0.00000 0.00000 -0.00000 -0.00000 2.49648 R11 2.53354 -0.00000 0.00000 0.00000 0.00000 2.53354 R12 2.74557 0.00000 0.00000 -0.00000 -0.00000 2.74557 R13 2.45942 0.00000 0.00000 -0.00000 -0.00000 2.45942 R14 2.60205 0.00000 0.00000 0.00000 0.00000 2.60205 R15 2.19169 -0.00000 0.00000 -0.00000 -0.00000 2.19169 R16 2.04129 0.00000 0.00000 0.00000 0.00000 2.04129 R17 2.04008 -0.00000 0.00000 0.00000 0.00000 2.04008 R18 2.86815 -0.00000 0.00000 0.00000 0.00000 2.86815 R19 2.05300 -0.00000 0.00000 -0.00000 -0.00000 2.05299 R20 2.06547 0.00000 0.00000 0.00000 0.00000 2.06547 R21 2.96816 0.00000 0.00000 0.00000 0.00000 2.96816 R22 2.77703 0.00000 0.00000 -0.00000 -0.00000 2.77703 R23 2.79643 -0.00000 0.00000 -0.00000 -0.00000 2.79643 R24 2.77796 0.00000 0.00000 -0.00000 -0.00000 2.77796 R25 2.99340 -0.00000 0.00000 -0.00000 -0.00000 2.99340 R26 2.54433 0.00000 0.00000 0.00000 0.00000 2.54433 R27 2.04475 -0.00000 0.00000 0.00000 0.00000 2.04475 R28 2.73856 -0.00000 0.00000 -0.00000 -0.00000 2.73856 R29 2.55135 -0.00000 0.00000 0.00000 0.00000 2.55135 R30 2.05689 -0.00000 0.00000 0.00000 0.00000 2.05689 R31 2.52421 -0.00000 0.00000 0.00000 0.00000 2.52421 R32 2.79141 0.00000 0.00000 0.00000 0.00000 2.79142 R33 2.05062 0.00000 0.00000 0.00000 0.00000 2.05062 R34 2.58393 -0.00000 0.00000 -0.00000 -0.00000 2.58393 R35 2.04105 0.00000 0.00000 0.00000 0.00000 2.04105 R36 2.78904 -0.00000 0.00000 -0.00000 -0.00000 2.78904 R37 2.64643 -0.00000 0.00000 -0.00000 -0.00000 2.64643 R38 2.64541 0.00000 0.00000 -0.00000 -0.00000 2.64541 R39 2.61821 -0.00000 0.00000 0.00000 0.00000 2.61821 R40 2.04914 -0.00000 0.00000 0.00000 0.00000 2.04914 R41 2.64493 0.00000 0.00000 0.00000 0.00000 2.64493 R42 2.04840 0.00000 0.00000 0.00000 0.00000 2.04840 R43 2.64376 0.00000 0.00000 0.00000 0.00000 2.64376 R44 2.71260 0.00000 0.00000 0.00000 0.00000 2.71260 R45 2.61927 -0.00000 0.00000 0.00000 0.00000 2.61927 R46 2.04860 0.00000 0.00000 0.00000 0.00000 2.04860 R47 2.04722 -0.00000 0.00000 0.00000 0.00000 2.04722 A1 1.55382 0.00000 0.00000 -0.00000 -0.00000 1.55382 A2 1.86579 -0.00000 0.00000 0.00000 0.00000 1.86580 A3 1.79398 0.00000 0.00000 0.00000 0.00000 1.79398 A4 1.79334 0.00000 0.00000 0.00000 0.00000 1.79334 A5 1.90975 -0.00000 0.00000 -0.00000 -0.00000 1.90975 A6 2.09552 0.00000 0.00000 -0.00000 -0.00000 2.09552 A7 2.27767 0.00000 0.00000 0.00000 0.00000 2.27767 A8 1.94989 -0.00000 0.00000 -0.00000 -0.00000 1.94989 A9 2.00092 -0.00000 0.00000 -0.00000 -0.00000 2.00092 A10 2.15845 0.00000 0.00000 -0.00000 -0.00000 2.15845 A11 2.12382 0.00000 0.00000 0.00000 0.00000 2.12382 A12 1.92676 -0.00000 0.00000 -0.00000 -0.00000 1.92676 A13 2.21229 -0.00000 0.00000 -0.00000 -0.00000 2.21229 A14 2.14413 0.00000 0.00000 0.00000 0.00000 2.14413 A15 1.92572 -0.00000 0.00000 0.00000 0.00000 1.92572 A16 1.88882 0.00000 0.00000 0.00000 0.00000 1.88882 A17 1.90501 0.00000 0.00000 -0.00000 -0.00000 1.90501 A18 1.96050 0.00000 0.00000 -0.00000 -0.00000 1.96050 A19 1.87661 0.00000 0.00000 -0.00000 -0.00000 1.87661 A20 1.90664 -0.00000 0.00000 0.00000 0.00000 1.90664 A21 1.97503 -0.00000 0.00000 0.00000 0.00000 1.97503 A22 2.00789 0.00000 0.00000 0.00000 0.00000 2.00789 A23 2.00664 -0.00000 0.00000 0.00000 0.00000 2.00664 A24 2.11579 -0.00000 0.00000 -0.00000 -0.00000 2.11579 A25 2.11004 0.00000 0.00000 -0.00000 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A63 2.07341 -0.00000 0.00000 0.00000 0.00000 2.07341 A64 2.08894 -0.00000 0.00000 -0.00000 -0.00000 2.08894 A65 2.09960 0.00000 0.00000 0.00000 0.00000 2.09960 A66 2.09463 -0.00000 0.00000 -0.00000 -0.00000 2.09463 A67 2.09625 -0.00000 0.00000 -0.00000 -0.00000 2.09625 A68 2.09265 0.00000 0.00000 -0.00000 -0.00000 2.09265 A69 2.09428 0.00000 0.00000 0.00000 0.00000 2.09428 A70 2.08913 -0.00000 0.00000 -0.00000 -0.00000 2.08913 A71 2.09442 -0.00000 0.00000 -0.00000 -0.00000 2.09442 A72 2.09963 0.00000 0.00000 0.00000 0.00000 2.09963 A73 2.10754 -0.00000 0.00000 -0.00000 -0.00000 2.10754 A74 2.07912 0.00000 0.00000 -0.00000 -0.00000 2.07912 A75 2.09653 -0.00000 0.00000 0.00000 0.00000 2.09653 A76 3.14130 -0.00000 0.00000 -0.00000 -0.00000 3.14130 A77 3.14161 -0.00000 0.00000 -0.00000 -0.00000 3.14160 D1 0.00755 -0.00000 0.00000 -0.00000 -0.00000 0.00755 D2 3.13404 -0.00000 0.00000 -0.00001 -0.00001 3.13403 D3 -0.00857 0.00000 0.00000 0.00000 0.00000 -0.00857 D4 3.12223 0.00000 0.00000 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2.44868 -0.00000 0.00000 0.00000 0.00000 2.44868 D42 -0.10131 -0.00000 0.00000 0.00001 0.00001 -0.10130 D43 0.07858 0.00000 0.00000 -0.00000 -0.00000 0.07857 D44 2.67211 0.00000 0.00000 -0.00000 -0.00000 2.67211 D45 -2.39380 0.00000 0.00000 -0.00001 -0.00001 -2.39381 D46 0.19973 0.00000 0.00000 -0.00000 -0.00000 0.19973 D47 -2.89632 0.00000 0.00000 0.00001 0.00001 -2.89631 D48 0.26216 0.00000 0.00000 0.00001 0.00001 0.26217 D49 -0.27479 0.00000 0.00000 0.00001 0.00001 -0.27478 D50 2.88369 0.00000 0.00000 0.00001 0.00001 2.88370 D51 2.28131 0.00000 0.00000 0.00001 0.00001 2.28133 D52 -0.84339 0.00000 0.00000 0.00002 0.00002 -0.84337 D53 0.05888 -0.00000 0.00000 -0.00002 -0.00002 0.05887 D54 3.08811 -0.00000 0.00000 -0.00001 -0.00001 3.08810 D55 -2.51433 -0.00000 0.00000 -0.00001 -0.00001 -2.51434 D56 0.51490 -0.00000 0.00000 -0.00001 -0.00001 0.51489 D57 1.21944 -0.00000 0.00000 -0.00001 -0.00001 1.21943 D58 -2.03452 -0.00000 0.00000 -0.00001 -0.00001 -2.03453 D59 -0.22434 0.00000 0.00000 -0.00000 -0.00000 -0.22434 D60 -2.56578 0.00000 0.00000 -0.00000 -0.00000 -2.56578 D61 2.28271 0.00000 0.00000 0.00000 0.00000 2.28271 D62 -0.05874 0.00000 0.00000 0.00000 0.00000 -0.05873 D63 3.13203 -0.00000 0.00000 -0.00000 -0.00000 3.13203 D64 -0.20394 0.00000 0.00000 -0.00000 -0.00000 -0.20394 D65 -0.02665 -0.00000 0.00000 -0.00000 -0.00000 -0.02665 D66 2.92057 0.00000 0.00000 -0.00000 -0.00000 2.92057 D67 -2.83768 0.00000 0.00000 -0.00000 -0.00000 -2.83769 D68 0.48450 0.00000 0.00000 -0.00000 -0.00000 0.48449 D69 0.49456 -0.00000 0.00000 -0.00000 -0.00000 0.49456 D70 -2.46644 -0.00000 0.00000 -0.00000 -0.00000 -2.46645 D71 -0.25981 0.00000 0.00000 -0.00000 -0.00000 -0.25981 D72 2.68904 0.00000 0.00000 0.00000 0.00000 2.68904 D73 2.77082 0.00000 0.00000 0.00001 0.00001 2.77083 D74 -0.25483 0.00000 0.00000 0.00001 0.00001 -0.25482 D75 -0.06915 0.00000 0.00000 0.00005 0.00005 -0.06910 D76 3.05652 0.00000 0.00000 0.00004 0.00004 3.05656 D77 1.26323 0.00000 0.00000 0.00005 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0.00000 0.00000 -0.00000 -0.00000 3.13573 D97 -0.00478 0.00000 0.00000 0.00000 0.00000 -0.00478 D98 -3.14010 0.00000 0.00000 0.00000 0.00000 -3.14010 D99 3.12451 0.00000 0.00000 -0.00000 -0.00000 3.12451 D100 -0.01082 -0.00000 0.00000 -0.00000 -0.00000 -0.01082 D101 -0.00135 -0.00000 0.00000 -0.00000 -0.00000 -0.00135 D102 -3.13954 -0.00000 0.00000 -0.00000 -0.00000 -3.13954 D103 3.13399 -0.00000 0.00000 -0.00000 -0.00000 3.13399 D104 -0.00420 -0.00000 0.00000 -0.00000 -0.00000 -0.00420 D105 0.00328 -0.00000 0.00000 0.00000 0.00000 0.00328 D106 -3.14003 -0.00000 0.00000 0.00000 0.00000 -3.14003 D107 3.14146 -0.00000 0.00000 0.00000 0.00000 3.14146 D108 -0.00185 -0.00000 0.00000 0.00000 0.00000 -0.00185 D109 0.00090 0.00000 0.00000 0.00000 0.00000 0.00090 D110 3.14146 -0.00000 0.00000 0.00000 0.00000 3.14146 D111 -3.13897 0.00000 0.00000 0.00000 0.00000 -3.13897 D112 0.00159 -0.00000 0.00000 0.00000 0.00000 0.00159 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000229 0.000006 NO RMS Displacement 0.000044 0.000004 NO Predicted change in Energy=-2.594470D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.698677 5.255595 7.297048 2 9 0 -1.098341 8.020889 3.889265 3 9 0 3.916415 9.708275 4.006361 4 8 0 3.114782 5.639112 4.848437 5 1 0 3.293416 5.419489 3.912393 6 7 0 5.245539 7.458537 0.932341 7 7 0 4.379155 6.034001 2.446601 8 7 0 4.970311 7.082080 3.068846 9 7 0 2.057553 7.509877 8.469822 10 7 0 -0.507749 9.397707 15.390460 11 6 0 4.568106 6.309409 1.168437 12 6 0 5.475813 7.918192 2.150786 13 6 0 4.955346 7.170350 4.518979 14 6 0 3.553393 6.928324 5.047694 15 6 0 2.441488 8.032687 4.942350 16 6 0 1.081362 7.560704 4.600125 17 6 0 0.136010 8.437697 4.212845 18 6 0 0.376394 9.857415 4.376383 19 6 0 1.664976 10.258644 4.339102 20 6 0 2.680472 9.398550 4.454197 21 6 0 3.101099 7.551019 6.299588 22 6 0 2.320482 6.882250 7.360422 23 6 0 1.044249 5.475798 8.866505 24 6 0 1.333886 6.725477 9.339879 25 6 0 0.939465 7.282815 10.648343 26 6 0 0.403391 6.470793 11.655540 27 6 0 0.027330 7.009768 12.875250 28 6 0 0.189728 8.380492 13.107028 29 6 0 0.730848 9.201250 12.111644 30 6 0 1.101367 8.651351 10.894483 31 6 0 -0.196003 8.943292 14.369951 32 1 0 4.204386 5.657435 0.387748 33 1 0 5.989643 8.831477 2.410296 34 1 0 0.851255 6.506426 4.679784 35 1 0 -0.454218 10.488480 4.687157 36 1 0 3.741247 8.326367 6.707732 37 1 0 0.481677 4.685452 9.341301 38 1 0 0.286165 5.404480 11.497233 39 1 0 -0.385531 6.374025 13.650077 40 1 0 0.857222 10.262461 12.293514 41 1 0 1.520961 9.280574 10.118823 42 1 0 5.341393 8.145029 4.803985 43 1 0 5.601836 6.391945 4.932247 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.204147 0.000000 3 F 5.964339 5.292330 0.000000 4 O 2.854494 4.933890 4.231997 0.000000 5 H 3.745123 5.104444 4.334818 0.977917 0.000000 6 N 7.612009 7.021713 4.034538 4.815209 4.104779 7 N 5.596224 6.002663 4.018367 2.742881 1.924838 8 N 5.649542 6.195400 2.981029 2.948235 2.507540 9 N 2.566316 5.585902 5.311384 4.210929 5.164033 10 N 9.355678 11.598357 12.217503 11.763673 12.728750 11 C 6.848651 6.514652 4.475579 4.012960 3.153741 12 C 6.916660 6.800908 3.013185 4.248058 3.756279 13 C 4.689333 6.145493 2.789843 2.416797 2.489070 14 C 3.361188 4.916735 2.990700 1.376281 1.906064 15 C 3.715994 3.693171 2.420553 2.488241 2.935199 16 C 3.601111 2.338417 3.605848 2.808732 3.154514 17 C 4.698937 1.342407 3.993552 4.136319 4.378249 18 C 5.608517 2.405193 3.562430 5.051305 5.330994 19 C 5.812149 3.584106 2.341495 4.868412 5.123604 20 C 5.119551 4.061592 1.350570 3.804921 4.062287 21 C 2.868917 4.864743 3.252288 2.400295 3.206104 22 C 1.742603 5.003376 4.667241 2.913138 3.869777 23 C 1.714631 5.986743 7.055791 4.523123 5.441061 24 C 2.542987 6.107619 6.634225 4.952255 5.916330 25 C 3.989637 7.098066 7.672093 6.408797 7.374692 26 C 4.706477 8.060585 9.018457 7.374279 8.331495 27 C 6.081682 9.112487 10.053065 8.708662 9.671045 28 C 6.767406 9.314268 9.923374 9.180166 10.146021 29 C 6.299620 8.505686 8.723561 8.433631 9.385957 30 C 4.982918 7.369482 7.515837 7.048553 7.999974 31 C 8.198468 10.559821 11.175919 10.608399 11.573839 32 H 7.360603 6.779782 5.439356 4.591875 3.648233 33 H 7.421567 7.285871 2.759434 4.939691 4.600826 34 H 3.022048 2.592189 4.483362 2.429862 2.781091 35 H 6.231337 2.672177 4.491617 6.023299 6.351353 36 H 3.734840 5.608804 3.039368 3.327278 4.057636 37 H 2.446451 6.583789 8.092450 5.294198 6.157737 38 H 4.433837 8.163555 9.370940 7.229288 8.159263 39 H 6.779070 9.924399 11.073627 9.500587 10.453147 40 H 7.123301 8.915170 8.851140 9.049923 9.981613 41 H 4.918785 6.874223 6.579005 6.601324 7.521259 42 H 5.275754 6.505559 2.260643 3.352521 3.523878 43 H 4.703002 6.973782 3.833530 2.599850 2.704547 6 7 8 9 10 6 N 0.000000 7 N 2.252311 0.000000 8 N 2.186807 1.354668 0.000000 9 N 8.184101 6.621725 6.151237 0.000000 10 N 15.681132 14.238674 13.681865 7.618392 0.000000 11 C 1.354677 1.321081 2.090537 7.813720 15.413235 12 C 1.322467 2.200077 1.340690 7.195932 14.604141 13 C 3.609881 2.432701 1.452894 4.911379 12.369140 14 C 4.481140 2.871826 2.438676 3.779775 11.382597 15 C 4.926715 3.738725 3.287646 3.586614 10.941859 16 C 5.550085 4.224207 4.206878 3.991252 11.060343 17 C 6.150426 5.186680 5.149456 4.761831 11.237220 18 C 6.428423 5.862137 5.524148 5.009339 11.059065 19 C 5.680410 5.366185 4.757031 4.977216 11.295771 20 C 4.769349 4.270381 3.539575 4.481112 11.391514 21 C 5.780529 4.333622 3.761855 2.408443 9.953793 22 C 7.085780 5.394747 5.047687 1.301467 8.877383 23 C 9.194185 7.255919 7.183798 2.306864 7.768659 24 C 9.301887 7.567634 7.257865 1.376944 6.866001 25 C 10.628916 8.981068 8.587013 2.459193 5.390257 26 C 11.807160 10.040023 9.744832 3.736944 4.831835 27 C 13.040866 11.342276 10.981978 4.876445 3.509251 28 C 13.214925 11.691965 11.193970 5.074488 2.595238 29 C 12.181802 10.805307 10.209609 4.228919 3.510463 30 C 10.855471 9.431921 8.869720 2.845388 4.833229 31 C 14.573409 13.098181 12.564628 6.476474 1.159791 32 H 2.150476 2.100291 3.131221 8.565066 16.164009 33 H 2.150119 3.228136 2.129111 7.343419 14.526574 34 H 5.853167 4.201948 4.460170 4.102007 11.176984 35 H 7.467692 6.944348 6.606663 5.430435 10.758873 36 H 6.030851 4.880482 4.037368 2.570300 9.725816 37 H 10.054600 8.034041 8.076840 3.349663 7.731535 38 H 11.850379 9.953030 9.787404 4.090933 5.633239 39 H 13.950840 12.179316 11.880607 5.838995 3.490920 40 H 12.497823 11.280318 10.588995 4.861906 3.493139 41 H 10.078876 8.807525 8.150678 2.478407 5.649738 42 H 3.933203 3.307507 2.068397 4.962398 12.159569 43 H 4.154974 2.793118 2.085035 5.130901 12.479417 11 12 13 14 15 11 C 0.000000 12 C 2.092158 0.000000 13 C 3.480992 2.537418 0.000000 14 C 4.057257 3.614916 1.517758 0.000000 15 C 4.662039 4.124690 2.691162 1.570683 0.000000 16 C 5.049713 5.043635 3.894447 2.590591 1.479807 17 C 5.782862 5.747649 4.992583 3.828013 2.451823 18 C 6.360009 5.892193 5.311069 4.373049 2.813284 19 C 5.837614 4.978848 4.516243 3.893488 2.433468 20 C 4.888984 3.912939 3.184984 2.686308 1.470031 21 C 5.479271 4.794438 2.598790 1.469543 1.584041 22 C 6.612158 6.178154 3.885782 2.621240 2.680526 23 C 8.507215 8.408622 6.088445 4.794679 4.887632 24 C 8.798053 8.382194 6.045987 4.836342 4.719517 25 C 10.197214 9.653530 7.328646 6.190763 5.947835 26 C 11.284955 10.870362 8.493537 7.334540 7.187508 27 C 12.576113 12.063388 9.702494 8.585475 8.354964 28 C 12.883693 12.173564 9.895967 8.853016 8.476637 29 C 11.951613 11.107638 8.922976 7.939290 7.462614 30 C 10.587678 9.804363 7.595628 6.570098 6.132419 31 C 14.279847 13.510305 11.257059 10.248051 9.831848 32 H 1.080203 3.136216 4.463174 4.873813 5.430840 33 H 3.150208 1.079563 2.876744 4.063641 4.431565 34 H 5.116966 5.456688 4.160555 2.759511 2.219742 35 H 7.420900 6.942969 6.348358 5.372675 3.805411 36 H 5.952781 4.892962 2.757001 2.178426 2.211831 37 H 9.280724 9.332497 7.031587 5.735936 5.864777 38 H 11.217751 10.982134 8.579952 7.388736 7.383724 39 H 13.428850 12.998981 10.608301 9.477518 9.304177 40 H 12.375969 11.388674 9.316607 8.419484 7.843558 41 H 9.910717 8.999253 6.899732 5.948126 5.403745 42 H 4.145441 2.666268 1.086398 2.176399 2.905377 43 H 3.904058 3.175190 1.093001 2.120648 3.560889 16 17 18 19 20 16 C 0.000000 17 C 1.346399 0.000000 18 C 2.412866 1.449182 0.000000 19 C 2.772655 2.381076 1.350118 0.000000 20 C 2.440518 2.730527 2.350615 1.335755 0.000000 21 C 2.639623 3.732619 4.054898 3.638294 2.644951 22 C 3.100800 4.135042 4.640644 4.578001 3.861023 23 C 4.748707 5.590554 6.309184 6.615005 6.126474 24 C 4.819403 5.536522 5.946605 6.131937 5.729616 25 C 6.056262 6.587483 6.803168 7.013447 6.773101 26 C 7.171223 7.702851 8.028454 8.334847 8.100383 27 C 8.360157 8.779980 8.970044 9.279165 9.146561 28 C 8.592699 8.894529 8.856654 9.087373 9.061553 29 C 7.696569 7.957881 7.771129 7.899562 7.904205 30 C 6.388181 6.754395 6.668268 6.773039 6.673018 31 C 9.949509 10.175100 10.051600 10.286463 10.334581 32 H 5.578515 6.238021 6.942807 6.575175 5.731864 33 H 5.522810 6.137529 6.035446 4.945689 3.930612 34 H 1.082034 2.111733 3.398040 3.854523 3.429476 35 H 3.307181 2.186104 1.088457 2.159849 3.326935 36 H 3.478971 4.385725 4.370530 3.695267 2.711686 37 H 5.577226 6.363952 7.170125 7.581731 7.136651 38 H 7.269921 7.892101 8.399005 8.758017 8.443321 39 H 9.244545 9.674300 9.935589 10.295100 10.154425 40 H 8.157081 8.315474 7.942054 7.995320 8.094781 41 H 5.797174 6.124468 5.883740 5.863662 5.783284 42 H 4.304749 5.247010 5.269376 4.266090 2.962122 43 H 4.680917 5.880296 6.294736 5.549959 4.219309 21 22 23 24 25 21 C 0.000000 22 C 1.477154 0.000000 23 C 3.889246 2.423874 0.000000 24 C 3.612192 2.217250 1.367359 0.000000 25 C 4.863771 3.588605 2.539929 1.475897 0.000000 26 C 6.093500 4.721502 3.029758 2.508580 1.400429 27 C 7.278760 5.973955 4.411035 3.779783 2.421913 28 C 7.450192 6.309385 5.210518 4.270784 2.795020 29 C 6.490096 5.520762 4.950570 3.765075 2.421810 30 C 5.130567 4.135886 3.768302 2.485931 1.399889 31 C 8.828367 7.727490 6.621908 5.706216 4.230466 32 H 6.304978 7.325807 9.050346 9.461560 10.889508 33 H 5.010973 6.462659 8.797734 8.609902 9.786116 34 H 2.962556 3.079885 4.316025 4.690139 6.019490 35 H 4.885579 5.277328 6.696218 6.245424 6.910455 36 H 1.085143 2.128391 4.478822 3.909787 4.946453 37 H 4.932024 3.482960 1.080076 2.210874 2.943505 38 H 6.288640 4.841018 2.738706 2.738052 2.162304 39 H 8.220194 6.865899 5.072834 4.653786 3.404691 40 H 6.950831 6.156489 5.889950 4.632648 3.404650 41 H 4.480485 3.741653 4.033841 2.677736 2.146991 42 H 2.758368 4.154020 6.488013 6.216878 7.367287 43 H 3.076810 4.111412 6.090099 6.144416 7.430014 26 27 28 29 30 26 C 0.000000 27 C 1.385499 0.000000 28 C 2.408199 1.399635 0.000000 29 C 2.787589 2.425000 1.399015 0.000000 30 C 2.412719 2.787793 2.408279 1.386057 0.000000 31 C 3.720289 2.454083 1.435446 2.454699 3.721193 32 H 11.919407 13.236854 13.612958 12.730822 11.357101 33 H 11.056834 12.181258 12.176308 11.041186 9.793320 34 H 6.990210 8.252144 8.658418 7.906271 6.579191 35 H 8.089232 8.909444 8.703592 7.627866 6.657761 36 H 6.250220 7.318804 7.318963 6.247414 4.960188 37 H 2.923914 4.254136 5.283868 5.303708 4.304039 38 H 1.084356 2.131403 3.384877 3.871783 3.401476 39 H 2.147077 1.083965 2.156788 3.406799 3.871741 40 H 3.871655 3.406926 2.156191 1.084074 2.147689 41 H 3.391951 3.871096 3.392890 2.145205 1.083341 42 H 8.609921 9.730027 9.774233 8.704862 7.438303 43 H 8.498983 9.723586 10.003614 9.119345 7.804319 31 32 33 34 35 31 C 0.000000 32 H 15.022060 0.000000 33 H 13.465068 4.165620 0.000000 34 H 10.046612 5.512335 6.079429 0.000000 35 H 9.808710 7.970351 7.032289 4.190593 0.000000 36 H 8.636674 6.876037 4.876307 3.972004 5.134138 37 H 6.623879 9.745225 9.775788 5.018194 7.497472 38 H 4.583469 11.782915 11.262610 6.929013 8.530672 39 H 2.674934 14.052409 13.153501 9.056121 9.862423 40 H 2.676020 13.196857 11.227976 8.489801 7.721893 41 H 4.597153 10.724818 8.921445 6.142276 5.904521 42 H 11.081864 5.194618 2.573165 4.781400 6.252561 43 H 11.366379 4.810908 3.530148 4.758661 7.315562 36 37 38 39 40 36 H 0.000000 37 H 5.551283 0.000000 38 H 6.588956 2.281067 0.000000 39 H 8.308917 4.708384 2.454777 0.000000 40 H 6.577767 6.321362 4.955820 4.301701 0.000000 41 H 4.180397 4.774913 4.295211 4.955047 2.476678 42 H 2.493513 7.494849 8.824144 10.685854 8.982447 43 H 3.218093 6.969068 8.504733 10.575890 9.574993 41 42 43 41 H 0.000000 42 H 6.643242 0.000000 43 H 7.204046 1.776959 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3249921 0.0642613 0.0618947 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.0086457835 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2862.9745247116 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ 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-94797.chk" B after Tr= 0.000006 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= 36561243. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3185. Iteration 1 A*A^-1 deviation from orthogonality is 3.08D-15 for 2474 1752. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3185. Iteration 1 A^-1*A deviation from orthogonality is 1.83D-15 for 2506 1732. Error on total polarization charges = 0.00838 SCF Done: E(RwB97XD) = -1754.31092692 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 0.000001437 -0.000000224 0.000000054 2 9 -0.000000216 -0.000002443 -0.000000163 3 9 -0.000001355 0.000001016 -0.000000068 4 8 0.000001356 0.000000380 0.000000018 5 1 0.000001616 0.000000700 0.000000266 6 7 0.000000557 0.000001725 0.000000127 7 7 0.000000870 0.000001432 0.000000266 8 7 0.000000896 0.000001508 0.000000051 9 7 0.000000108 0.000000048 0.000000163 10 7 -0.000001513 -0.000001378 -0.000000086 11 6 0.000001259 0.000001346 0.000000149 12 6 -0.000000434 0.000002376 0.000000109 13 6 0.000000455 0.000001706 0.000000165 14 6 0.000000909 0.000001504 0.000000122 15 6 -0.000000425 -0.000000494 -0.000000232 16 6 0.000000147 -0.000000826 -0.000000098 17 6 -0.000000390 -0.000001530 -0.000000127 18 6 -0.000001599 -0.000001360 -0.000000183 19 6 -0.000001793 -0.000000408 -0.000000124 20 6 -0.000000977 0.000000176 0.000000053 21 6 -0.000000182 0.000000672 0.000000169 22 6 0.000000678 0.000000026 -0.000000034 23 6 0.000001368 -0.000000783 0.000000130 24 6 0.000000496 -0.000000405 -0.000000047 25 6 0.000000034 -0.000000677 -0.000000058 26 6 0.000000539 -0.000001041 0.000000058 27 6 0.000000107 -0.000001225 -0.000000039 28 6 -0.000000733 -0.000000982 -0.000000041 29 6 -0.000001306 -0.000000694 -0.000000118 30 6 -0.000000903 -0.000000413 -0.000000074 31 6 -0.000001437 -0.000001318 -0.000000469 32 1 0.000001638 0.000001057 0.000000234 33 1 -0.000000644 0.000002358 0.000000087 34 1 0.000000882 -0.000000999 -0.000000028 35 1 -0.000001890 -0.000001988 -0.000000257 36 1 -0.000000570 0.000001114 -0.000000028 37 1 0.000001952 -0.000001019 0.000000064 38 1 0.000001301 -0.000001008 0.000000036 39 1 0.000000556 -0.000001396 -0.000000080 40 1 -0.000002060 -0.000000651 -0.000000203 41 1 -0.000001306 -0.000000289 -0.000000085 42 1 -0.000000282 0.000002072 0.000000112 43 1 0.000000851 0.000002335 0.000000207 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002443 RMS 0.000000970 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 0.000000072 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= 7.28D-12 DEPred=-2.59D-11 R=-2.80D-01 Trust test=-2.80D-01 RLast= 1.31D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 ITU= 0 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 0 0 ITU= -1 0 0 -1 -1 0 -1 -1 0 -1 0 0 0 0 -1 -1 0 -1 -1 0 ITU= -1 0 -1 -1 -1 -1 0 0 0 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 ITU= -1 -1 0 0 -1 0 -1 -1 0 0 0 -1 0 -1 0 -1 -1 0 -1 0 Eigenvalues --- 0.00221 0.00268 0.00364 0.00982 0.01164 Eigenvalues --- 0.01276 0.01558 0.01590 0.01688 0.01818 Eigenvalues --- 0.01867 0.01975 0.01990 0.02057 0.02102 Eigenvalues --- 0.02117 0.02144 0.02158 0.02165 0.02198 Eigenvalues --- 0.02212 0.02226 0.02257 0.02274 0.02391 Eigenvalues --- 0.02466 0.02530 0.02553 0.02601 0.02808 Eigenvalues --- 0.03241 0.03550 0.05079 0.05411 0.05500 Eigenvalues --- 0.05827 0.06322 0.06630 0.07126 0.07309 Eigenvalues --- 0.07927 0.08263 0.09242 0.10426 0.12347 Eigenvalues --- 0.13162 0.15153 0.15855 0.15914 0.15969 Eigenvalues --- 0.15994 0.16002 0.16010 0.16038 0.16131 Eigenvalues --- 0.16734 0.17801 0.19288 0.20636 0.20838 Eigenvalues --- 0.22017 0.22683 0.22863 0.22987 0.23846 Eigenvalues --- 0.24036 0.24290 0.24661 0.24779 0.25018 Eigenvalues --- 0.25125 0.25535 0.25858 0.26033 0.28261 Eigenvalues --- 0.29539 0.30095 0.30459 0.30981 0.32474 Eigenvalues --- 0.33237 0.34041 0.34414 0.34843 0.35014 Eigenvalues --- 0.35158 0.35204 0.35291 0.35391 0.35418 Eigenvalues --- 0.35447 0.35474 0.35625 0.35705 0.35792 Eigenvalues --- 0.36005 0.36223 0.36906 0.40672 0.42211 Eigenvalues --- 0.42425 0.42616 0.44231 0.45842 0.46643 Eigenvalues --- 0.46832 0.47933 0.48364 0.49100 0.50498 Eigenvalues --- 0.51287 0.51421 0.52036 0.52742 0.53523 Eigenvalues --- 0.55032 0.56215 0.56862 0.58200 0.61259 Eigenvalues --- 0.64732 0.68179 1.28582 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 155 154 153 152 151 150 149 148 147 146 RFO step: Lambda=-1.05654955D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.40103 0.59897 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002518 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29304 0.00000 -0.00000 0.00000 -0.00000 3.29304 R2 3.24018 0.00000 -0.00000 -0.00000 -0.00000 3.24018 R3 2.53678 0.00000 -0.00000 0.00000 -0.00000 2.53678 R4 2.55221 -0.00000 -0.00000 0.00000 -0.00000 2.55221 R5 1.84800 -0.00000 -0.00000 -0.00000 -0.00000 1.84800 R6 2.60079 0.00000 0.00000 0.00000 0.00000 2.60080 R7 2.55997 0.00000 0.00000 0.00000 0.00000 2.55997 R8 2.49910 -0.00000 0.00000 -0.00000 0.00000 2.49910 R9 2.55995 -0.00000 -0.00000 0.00000 -0.00000 2.55995 R10 2.49648 0.00000 0.00000 0.00000 0.00000 2.49648 R11 2.53354 0.00000 -0.00000 0.00000 -0.00000 2.53354 R12 2.74557 0.00000 0.00000 0.00000 0.00000 2.74557 R13 2.45942 0.00000 0.00000 0.00000 0.00000 2.45942 R14 2.60205 -0.00000 -0.00000 -0.00000 -0.00000 2.60205 R15 2.19169 0.00000 0.00000 -0.00000 0.00000 2.19169 R16 2.04129 -0.00000 -0.00000 -0.00000 -0.00000 2.04129 R17 2.04008 -0.00000 -0.00000 -0.00000 -0.00000 2.04008 R18 2.86815 -0.00000 -0.00000 -0.00000 -0.00000 2.86815 R19 2.05299 -0.00000 0.00000 -0.00000 0.00000 2.05300 R20 2.06547 -0.00000 -0.00000 -0.00000 -0.00000 2.06547 R21 2.96816 -0.00000 -0.00000 -0.00000 -0.00000 2.96816 R22 2.77703 0.00000 0.00000 -0.00000 0.00000 2.77703 R23 2.79643 -0.00000 0.00000 -0.00000 0.00000 2.79643 R24 2.77796 -0.00000 0.00000 -0.00000 0.00000 2.77796 R25 2.99340 -0.00000 0.00000 0.00000 0.00000 2.99340 R26 2.54433 -0.00000 -0.00000 0.00000 -0.00000 2.54433 R27 2.04475 -0.00000 -0.00000 -0.00000 -0.00000 2.04475 R28 2.73856 -0.00000 0.00000 -0.00000 0.00000 2.73856 R29 2.55135 0.00000 -0.00000 0.00000 -0.00000 2.55135 R30 2.05689 -0.00000 -0.00000 -0.00000 -0.00000 2.05689 R31 2.52421 0.00000 -0.00000 0.00000 -0.00000 2.52421 R32 2.79142 -0.00000 -0.00000 -0.00000 -0.00000 2.79142 R33 2.05062 -0.00000 -0.00000 -0.00000 -0.00000 2.05062 R34 2.58393 0.00000 0.00000 0.00000 0.00000 2.58393 R35 2.04105 -0.00000 -0.00000 -0.00000 -0.00000 2.04105 R36 2.78904 0.00000 0.00000 -0.00000 0.00000 2.78904 R37 2.64643 0.00000 0.00000 -0.00000 0.00000 2.64643 R38 2.64541 0.00000 0.00000 0.00000 0.00000 2.64541 R39 2.61821 -0.00000 -0.00000 0.00000 -0.00000 2.61821 R40 2.04914 -0.00000 -0.00000 -0.00000 -0.00000 2.04914 R41 2.64493 0.00000 -0.00000 0.00000 0.00000 2.64493 R42 2.04840 -0.00000 -0.00000 0.00000 -0.00000 2.04840 R43 2.64376 -0.00000 -0.00000 0.00000 -0.00000 2.64376 R44 2.71260 -0.00000 -0.00000 0.00000 -0.00000 2.71260 R45 2.61927 -0.00000 -0.00000 -0.00000 -0.00000 2.61927 R46 2.04860 -0.00000 -0.00000 0.00000 -0.00000 2.04860 R47 2.04722 -0.00000 -0.00000 -0.00000 -0.00000 2.04722 A1 1.55382 0.00000 0.00000 -0.00000 0.00000 1.55382 A2 1.86580 -0.00000 -0.00000 -0.00000 -0.00000 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0.02182 D91 0.00884 0.00000 -0.00000 0.00000 -0.00000 0.00884 D92 -3.12023 -0.00000 -0.00000 0.00000 -0.00000 -3.12024 D93 3.13425 0.00000 0.00000 -0.00000 0.00000 3.13425 D94 -0.00632 -0.00000 0.00000 -0.00000 0.00000 -0.00632 D95 -0.00689 0.00000 0.00000 -0.00000 0.00000 -0.00689 D96 3.13573 -0.00000 0.00000 -0.00000 0.00000 3.13573 D97 -0.00478 -0.00000 -0.00000 0.00000 -0.00000 -0.00478 D98 -3.14010 -0.00000 -0.00000 0.00000 -0.00000 -3.14010 D99 3.12451 0.00000 0.00000 0.00000 0.00000 3.12451 D100 -0.01082 0.00000 0.00000 -0.00000 0.00000 -0.01082 D101 -0.00135 0.00000 0.00000 -0.00000 0.00000 -0.00135 D102 -3.13954 0.00000 0.00000 -0.00000 0.00000 -3.13954 D103 3.13399 0.00000 0.00000 -0.00000 0.00000 3.13399 D104 -0.00420 0.00000 0.00000 -0.00000 0.00000 -0.00420 D105 0.00328 0.00000 -0.00000 0.00000 0.00000 0.00328 D106 -3.14003 0.00000 -0.00000 -0.00000 -0.00000 -3.14003 D107 3.14146 0.00000 -0.00000 0.00000 0.00000 3.14146 D108 -0.00185 0.00000 -0.00000 0.00000 0.00000 -0.00185 D109 0.00090 -0.00000 -0.00000 0.00000 -0.00000 0.00090 D110 3.14146 -0.00000 -0.00000 -0.00000 -0.00000 3.14146 D111 -3.13897 -0.00000 -0.00000 0.00000 -0.00000 -3.13897 D112 0.00159 0.00000 -0.00000 -0.00000 -0.00000 0.00159 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000127 0.000006 NO RMS Displacement 0.000025 0.000004 NO Predicted change in Energy=-3.413825D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.698641 5.255611 7.297035 2 9 0 -1.098344 8.020862 3.889230 3 9 0 3.916397 9.708279 4.006352 4 8 0 3.114789 5.639114 4.848443 5 1 0 3.293428 5.419489 3.912401 6 7 0 5.245561 7.458535 0.932352 7 7 0 4.379169 6.034005 2.446612 8 7 0 4.970319 7.082088 3.068857 9 7 0 2.057547 7.509881 8.469823 10 7 0 -0.507704 9.397698 15.390482 11 6 0 4.568129 6.309408 1.168449 12 6 0 5.475824 7.918197 2.150797 13 6 0 4.955345 7.170363 4.518990 14 6 0 3.553389 6.928330 5.047697 15 6 0 2.441478 8.032683 4.942337 16 6 0 1.081357 7.560691 4.600102 17 6 0 0.136002 8.437678 4.212819 18 6 0 0.376375 9.857398 4.376361 19 6 0 1.664954 10.258634 4.339087 20 6 0 2.680456 9.398547 4.454184 21 6 0 3.101081 7.551028 6.299584 22 6 0 2.320465 6.882258 7.360417 23 6 0 1.044222 5.475810 8.866496 24 6 0 1.333874 6.725483 9.339877 25 6 0 0.939465 7.282817 10.648347 26 6 0 0.403370 6.470798 11.655535 27 6 0 0.027319 7.009770 12.875250 28 6 0 0.189749 8.380488 13.107042 29 6 0 0.730890 9.201243 12.111666 30 6 0 1.101398 8.651348 10.894500 31 6 0 -0.195970 8.943285 14.369969 32 1 0 4.204416 5.657429 0.387760 33 1 0 5.989651 8.831484 2.410307 34 1 0 0.851258 6.506410 4.679756 35 1 0 -0.454243 10.488456 4.687132 36 1 0 3.741219 8.326384 6.707728 37 1 0 0.481644 4.685467 9.341289 38 1 0 0.286118 5.404490 11.497217 39 1 0 -0.385558 6.374030 13.650069 40 1 0 0.857289 10.262449 12.293546 41 1 0 1.521008 9.280568 10.118847 42 1 0 5.341384 8.145046 4.803993 43 1 0 5.601836 6.391964 4.932265 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.204121 0.000000 3 F 5.964335 5.292327 0.000000 4 O 2.854497 4.933893 4.231997 0.000000 5 H 3.745123 5.104443 4.334817 0.977917 0.000000 6 N 7.612011 7.021714 4.034538 4.815211 4.104781 7 N 5.596225 6.002657 4.018363 2.742880 1.924838 8 N 5.649547 6.195400 2.981029 2.948236 2.507542 9 N 2.566316 5.585927 5.311389 4.210929 5.164033 10 N 9.355679 11.598420 12.217510 11.763672 12.728751 11 C 6.848651 6.514648 4.475576 4.012960 3.153742 12 C 6.916665 6.800910 3.013186 4.248059 3.756281 13 C 4.689342 6.145494 2.789844 2.416797 2.489071 14 C 3.361191 4.916736 2.990701 1.376282 1.906063 15 C 3.715984 3.693171 2.420554 2.488239 2.935195 16 C 3.601095 2.338417 3.605846 2.808732 3.154510 17 C 4.698913 1.342407 3.993550 4.136321 4.378247 18 C 5.608491 2.405193 3.562429 5.051306 5.330993 19 C 5.812129 3.584106 2.341495 4.868412 5.123604 20 C 5.119540 4.061591 1.350570 3.804921 4.062286 21 C 2.868918 4.864743 3.252289 2.400294 3.206103 22 C 1.742603 5.003380 4.667242 2.913137 3.869776 23 C 1.714631 5.986740 7.055791 4.523125 5.441062 24 C 2.542987 6.107638 6.634228 4.952255 5.916330 25 C 3.989637 7.098101 7.672098 6.408796 7.374693 26 C 4.706477 8.060604 9.018461 7.374279 8.331495 27 C 6.081683 9.112517 10.053070 8.708661 9.671045 28 C 6.767406 9.314320 9.923380 9.180165 10.146021 29 C 6.299621 8.505754 8.723569 8.433631 9.385958 30 C 4.982919 7.369545 7.515844 7.048553 7.999976 31 C 8.198468 10.559878 11.175927 10.608399 11.573840 32 H 7.360601 6.779777 5.439352 4.591875 3.648234 33 H 7.421573 7.285877 2.759440 4.939693 4.600828 34 H 3.022038 2.592189 4.483360 2.429862 2.781083 35 H 6.231306 2.672177 4.491618 6.023298 6.351351 36 H 3.734844 5.608801 3.039367 3.327278 4.057636 37 H 2.446450 6.583781 8.092449 5.294200 6.157738 38 H 4.433837 8.163553 9.370944 7.229289 8.159263 39 H 6.779070 9.924419 11.073632 9.500587 10.453146 40 H 7.123301 8.915253 8.851149 9.049922 9.981614 41 H 4.918785 6.874299 6.579013 6.601324 7.521261 42 H 5.275763 6.505560 2.260646 3.352521 3.523879 43 H 4.703017 6.973783 3.833532 2.599849 2.704548 6 7 8 9 10 6 N 0.000000 7 N 2.252311 0.000000 8 N 2.186807 1.354668 0.000000 9 N 8.184103 6.621722 6.151234 0.000000 10 N 15.681133 14.238670 13.681858 7.618392 0.000000 11 C 1.354677 1.321081 2.090537 7.813720 15.413236 12 C 1.322467 2.200077 1.340690 7.195932 14.604136 13 C 3.609881 2.432701 1.452894 4.911373 12.369126 14 C 4.481141 2.871823 2.438675 3.779774 11.382595 15 C 4.926713 3.738716 3.287643 3.586625 10.941877 16 C 5.550082 4.224198 4.206875 3.991275 11.060381 17 C 6.150428 5.186674 5.149456 4.761851 11.237267 18 C 6.428430 5.862134 5.524150 5.009352 11.059105 19 C 5.680417 5.366183 4.757034 4.977224 11.295796 20 C 4.769351 4.270377 3.539575 4.481119 11.391531 21 C 5.780530 4.333620 3.761855 2.408442 9.953791 22 C 7.085782 5.394745 5.047687 1.301467 8.877383 23 C 9.194188 7.255919 7.183800 2.306864 7.768660 24 C 9.301888 7.567632 7.257864 1.376944 6.866001 25 C 10.628918 8.981066 8.587010 2.459193 5.390257 26 C 11.807163 10.040021 9.744831 3.736945 4.831835 27 C 13.040868 11.342274 10.981977 4.876445 3.509251 28 C 13.214927 11.691962 11.193964 5.074487 2.595237 29 C 12.181803 10.805304 10.209602 4.228917 3.510463 30 C 10.855472 9.431918 8.869713 2.845387 4.833229 31 C 14.573411 13.098177 12.564622 6.476474 1.159791 32 H 2.150476 2.100290 3.131220 8.565067 16.164014 33 H 2.150119 3.228136 2.129111 7.343419 14.526568 34 H 5.853159 4.201934 4.460164 4.102036 11.177029 35 H 7.467700 6.944345 6.606666 5.430446 10.758918 36 H 6.030852 4.880481 4.037369 2.570293 9.725805 37 H 10.054603 8.034042 8.076843 3.349663 7.731537 38 H 11.850382 9.953030 9.787406 4.090935 5.633239 39 H 13.950842 12.179314 11.880607 5.838996 3.490920 40 H 12.497824 11.280314 10.588985 4.861904 3.493138 41 H 10.078878 8.807522 8.150670 2.478404 5.649737 42 H 3.933203 3.307506 2.068397 4.962391 12.159552 43 H 4.154974 2.793120 2.085035 5.130891 12.479392 11 12 13 14 15 11 C 0.000000 12 C 2.092158 0.000000 13 C 3.480992 2.537418 0.000000 14 C 4.057256 3.614916 1.517758 0.000000 15 C 4.662033 4.124689 2.691161 1.570682 0.000000 16 C 5.049705 5.043634 3.894447 2.590591 1.479807 17 C 5.782860 5.747651 4.992584 3.828013 2.451823 18 C 6.360010 5.892200 5.311070 4.373048 2.813284 19 C 5.837616 4.978854 4.516244 3.893487 2.433467 20 C 4.888983 3.912942 3.184985 2.686306 1.470031 21 C 5.479270 4.794440 2.598791 1.469543 1.584042 22 C 6.612157 6.178155 3.885783 2.621240 2.680528 23 C 8.507216 8.408625 6.088448 4.794681 4.887632 24 C 8.798054 8.382195 6.045984 4.836342 4.719525 25 C 10.197215 9.653529 7.328639 6.190763 5.947847 26 C 11.284956 10.870364 8.493536 7.334541 7.187517 27 C 12.576114 12.063388 9.702490 8.585475 8.354975 28 C 12.883694 12.173561 9.895956 8.853015 8.476653 29 C 11.951615 11.107633 8.922960 7.939288 7.462635 30 C 10.587680 9.804359 7.595614 6.570096 6.132439 31 C 14.279849 13.510301 11.257047 10.248049 9.831865 32 H 1.080203 3.136216 4.463174 4.873811 5.430833 33 H 3.150208 1.079563 2.876744 4.063642 4.431568 34 H 5.116953 5.456683 4.160553 2.759512 2.219742 35 H 7.420902 6.942976 6.348358 5.372673 3.805410 36 H 5.952780 4.892964 2.757003 2.178426 2.211831 37 H 9.280725 9.332500 7.031592 5.735939 5.864775 38 H 11.217751 10.982138 8.579956 7.388739 7.383727 39 H 13.428851 12.998982 10.608299 9.477519 9.304185 40 H 12.375971 11.388668 9.316587 8.419480 7.843583 41 H 9.910719 8.999247 6.899713 5.948122 5.403770 42 H 4.145440 2.666268 1.086398 2.176399 2.905378 43 H 3.904059 3.175190 1.093001 2.120648 3.560888 16 17 18 19 20 16 C 0.000000 17 C 1.346399 0.000000 18 C 2.412866 1.449182 0.000000 19 C 2.772655 2.381076 1.350117 0.000000 20 C 2.440518 2.730526 2.350615 1.335755 0.000000 21 C 2.639625 3.732618 4.054893 3.638288 2.644949 22 C 3.100806 4.135043 4.640639 4.577996 3.861022 23 C 4.748708 5.590549 6.309172 6.614994 6.126469 24 C 4.819420 5.536536 5.946611 6.131939 5.729620 25 C 6.056287 6.587509 6.803186 7.013457 6.773109 26 C 7.171239 7.702865 8.028460 8.334849 8.100388 27 C 8.360178 8.780002 8.970058 9.279172 9.146569 28 C 8.592733 8.894569 8.856686 9.087392 9.061567 29 C 7.696612 7.957934 7.771175 7.899591 7.904224 30 C 6.388223 6.754444 6.668310 6.773065 6.673035 31 C 9.949545 10.175144 10.051636 10.286485 10.334596 32 H 5.578505 6.238016 6.942807 6.575176 5.731861 33 H 5.522813 6.137535 6.035457 4.945700 3.930619 34 H 1.082034 2.111733 3.398040 3.854522 3.429476 35 H 3.307181 2.186104 1.088457 2.159849 3.326935 36 H 3.478972 4.385721 4.370521 3.695258 2.711681 37 H 5.577224 6.363942 7.170109 7.581718 7.136645 38 H 7.269925 7.892099 8.398996 8.758010 8.443321 39 H 9.244562 9.674315 9.935596 10.295103 10.154430 40 H 8.157132 8.315540 7.942114 7.995359 8.094804 41 H 5.797225 6.124530 5.883797 5.863698 5.783307 42 H 4.304750 5.247011 5.269377 4.266091 2.962123 43 H 4.680917 5.880297 6.294736 5.549959 4.219309 21 22 23 24 25 21 C 0.000000 22 C 1.477153 0.000000 23 C 3.889246 2.423874 0.000000 24 C 3.612191 2.217251 1.367359 0.000000 25 C 4.863770 3.588606 2.539929 1.475897 0.000000 26 C 6.093501 4.721503 3.029758 2.508580 1.400429 27 C 7.278760 5.973956 4.411035 3.779784 2.421913 28 C 7.450190 6.309385 5.210519 4.270784 2.795020 29 C 6.490093 5.520761 4.950571 3.765075 2.421810 30 C 5.130564 4.135885 3.768303 2.485931 1.399889 31 C 8.828366 7.727490 6.621909 5.706216 4.230466 32 H 6.304976 7.325805 9.050346 9.461561 10.889510 33 H 5.010976 6.462662 8.797738 8.609903 9.786115 34 H 2.962562 3.079899 4.316036 4.690164 6.019524 35 H 4.885572 5.277321 6.696200 6.245427 6.910471 36 H 1.085143 2.128390 4.478822 3.909782 4.946446 37 H 4.932024 3.482960 1.080076 2.210874 2.943506 38 H 6.288643 4.841021 2.738704 2.738053 2.162304 39 H 8.220195 6.865900 5.072834 4.653786 3.404691 40 H 6.950826 6.156487 5.889952 4.632648 3.404650 41 H 4.480481 3.741651 4.033843 2.677736 2.146991 42 H 2.758370 4.154021 6.488016 6.216875 7.367279 43 H 3.076811 4.111412 6.090104 6.144410 7.430001 26 27 28 29 30 26 C 0.000000 27 C 1.385499 0.000000 28 C 2.408199 1.399635 0.000000 29 C 2.787589 2.425000 1.399015 0.000000 30 C 2.412719 2.787793 2.408279 1.386057 0.000000 31 C 3.720289 2.454083 1.435446 2.454699 3.721193 32 H 11.919407 13.236856 13.612961 12.730827 11.357106 33 H 11.056836 12.181259 12.176304 11.041180 9.793314 34 H 6.990234 8.252173 8.658459 7.906320 6.579238 35 H 8.089234 8.909457 8.703627 7.627920 6.657808 36 H 6.250218 7.318801 7.318953 6.247399 4.960173 37 H 2.923913 4.254136 5.283870 5.303710 4.304041 38 H 1.084356 2.131403 3.384877 3.871783 3.401476 39 H 2.147077 1.083965 2.156788 3.406799 3.871741 40 H 3.871655 3.406926 2.156191 1.084074 2.147689 41 H 3.391951 3.871096 3.392890 2.145205 1.083341 42 H 8.609919 9.730021 9.774220 8.704842 7.438286 43 H 8.498978 9.723576 10.003594 9.119318 7.804294 31 32 33 34 35 31 C 0.000000 32 H 15.022064 0.000000 33 H 13.465063 4.165620 0.000000 34 H 10.046655 5.512319 6.079428 0.000000 35 H 9.808751 7.970352 7.032301 4.190593 0.000000 36 H 8.636664 6.876036 4.876310 3.972009 5.134127 37 H 6.623881 9.745226 9.775792 5.018201 7.497449 38 H 4.583469 11.782914 11.262616 6.929025 8.530656 39 H 2.674934 14.052410 13.153503 9.056145 9.862427 40 H 2.676020 13.196864 11.227966 8.489857 7.721964 41 H 4.597153 10.724824 8.921437 6.142331 5.904586 42 H 11.081849 5.194618 2.573166 4.781401 6.252561 43 H 11.366357 4.810909 3.530146 4.758660 7.315560 36 37 38 39 40 36 H 0.000000 37 H 5.551284 0.000000 38 H 6.588960 2.281063 0.000000 39 H 8.308916 4.708383 2.454777 0.000000 40 H 6.577747 6.321365 4.955820 4.301701 0.000000 41 H 4.180375 4.774916 4.295211 4.955047 2.476678 42 H 2.493515 7.494853 8.824149 10.685852 8.982422 43 H 3.218097 6.969075 8.504738 10.575885 9.574960 41 42 43 41 H 0.000000 42 H 6.643218 0.000000 43 H 7.204015 1.776959 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3249914 0.0642611 0.0618947 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.0082505717 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2862.9741295060 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ 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-94797.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= 36561243. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 71. Iteration 1 A*A^-1 deviation from orthogonality is 2.72D-15 for 1226 241. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 71. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3270 344. Error on total polarization charges = 0.00838 SCF Done: E(RwB97XD) = -1754.31092692 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 0.000001695 -0.000000305 0.000000160 2 9 -0.000000104 -0.000002404 -0.000000114 3 9 -0.000001527 0.000000988 -0.000000010 4 8 0.000001374 0.000000436 0.000000131 5 1 0.000001612 0.000000686 0.000000207 6 7 0.000000290 0.000001826 0.000000127 7 7 0.000001295 0.000001357 0.000000221 8 7 0.000000583 0.000001657 0.000000111 9 7 -0.000000085 0.000000086 0.000000017 10 7 -0.000001700 -0.000001338 -0.000000112 11 6 0.000001126 0.000001396 0.000000129 12 6 -0.000000068 0.000002070 0.000000180 13 6 0.000000457 0.000001787 0.000000081 14 6 0.000000747 0.000001023 0.000000098 15 6 -0.000000230 0.000000058 -0.000000083 16 6 0.000000128 -0.000000916 -0.000000072 17 6 -0.000000686 -0.000001570 -0.000000155 18 6 -0.000001440 -0.000001385 -0.000000202 19 6 -0.000001549 -0.000000579 -0.000000130 20 6 -0.000001079 0.000000410 -0.000000159 21 6 -0.000000062 0.000000642 0.000000101 22 6 0.000000524 0.000000055 -0.000000000 23 6 0.000001386 -0.000000687 0.000000097 24 6 0.000000500 -0.000000494 -0.000000014 25 6 0.000000071 -0.000000659 -0.000000052 26 6 0.000000607 -0.000001004 0.000000082 27 6 0.000000202 -0.000001033 -0.000000005 28 6 -0.000000879 -0.000000965 0.000000037 29 6 -0.000001480 -0.000000797 -0.000000065 30 6 -0.000000949 -0.000000431 -0.000000073 31 6 -0.000001112 -0.000001446 -0.000000604 32 1 0.000001604 0.000001073 0.000000193 33 1 -0.000000645 0.000002413 0.000000086 34 1 0.000000841 -0.000001088 0.000000020 35 1 -0.000001984 -0.000001921 -0.000000251 36 1 -0.000000514 0.000001098 0.000000007 37 1 0.000001947 -0.000001034 0.000000083 38 1 0.000001405 -0.000001078 0.000000056 39 1 0.000000631 -0.000001418 -0.000000064 40 1 -0.000002161 -0.000000629 -0.000000255 41 1 -0.000001360 -0.000000268 -0.000000138 42 1 -0.000000289 0.000002088 0.000000115 43 1 0.000000880 0.000002303 0.000000222 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002413 RMS 0.000000971 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000406 RMS 0.000000107 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= 3.18D-11 DEPred=-3.41D-11 R=-9.32D-01 Trust test=-9.32D-01 RLast= 7.85D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 ITU= -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 0 ITU= 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 0 0 0 -1 -1 0 -1 -1 ITU= 0 -1 0 -1 -1 -1 -1 0 0 0 -1 -1 0 -1 -1 0 0 -1 -1 0 ITU= -1 -1 -1 0 0 -1 0 -1 -1 0 0 0 -1 0 -1 0 -1 -1 0 -1 Eigenvalues --- 0.00221 0.00268 0.00364 0.00982 0.01164 Eigenvalues --- 0.01276 0.01558 0.01590 0.01688 0.01818 Eigenvalues --- 0.01867 0.01975 0.01990 0.02057 0.02102 Eigenvalues --- 0.02117 0.02144 0.02158 0.02165 0.02198 Eigenvalues --- 0.02212 0.02226 0.02257 0.02274 0.02391 Eigenvalues --- 0.02466 0.02530 0.02553 0.02601 0.02808 Eigenvalues --- 0.03241 0.03550 0.05079 0.05411 0.05500 Eigenvalues --- 0.05827 0.06322 0.06630 0.07126 0.07309 Eigenvalues --- 0.07927 0.08263 0.09242 0.10426 0.12347 Eigenvalues --- 0.13162 0.15153 0.15855 0.15914 0.15969 Eigenvalues --- 0.15994 0.16002 0.16010 0.16038 0.16131 Eigenvalues --- 0.16734 0.17801 0.19288 0.20636 0.20838 Eigenvalues --- 0.22017 0.22683 0.22863 0.22987 0.23846 Eigenvalues --- 0.24036 0.24290 0.24661 0.24779 0.25018 Eigenvalues --- 0.25125 0.25535 0.25858 0.26033 0.28261 Eigenvalues --- 0.29539 0.30095 0.30459 0.30981 0.32474 Eigenvalues --- 0.33237 0.34041 0.34414 0.34843 0.35014 Eigenvalues --- 0.35158 0.35204 0.35291 0.35391 0.35418 Eigenvalues --- 0.35447 0.35474 0.35625 0.35705 0.35792 Eigenvalues --- 0.36005 0.36223 0.36906 0.40672 0.42211 Eigenvalues --- 0.42425 0.42616 0.44231 0.45842 0.46643 Eigenvalues --- 0.46832 0.47933 0.48364 0.49100 0.50498 Eigenvalues --- 0.51287 0.51421 0.52036 0.52742 0.53523 Eigenvalues --- 0.55032 0.56215 0.56862 0.58200 0.61259 Eigenvalues --- 0.64732 0.68179 1.28582 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 156 155 154 153 152 151 150 149 148 147 RFO step: Lambda=-2.63671500D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.39775 0.60225 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002324 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29304 -0.00000 0.00000 0.00000 0.00000 3.29304 R2 3.24018 -0.00000 0.00000 -0.00000 -0.00000 3.24018 R3 2.53678 -0.00000 0.00000 -0.00000 -0.00000 2.53678 R4 2.55221 -0.00000 0.00000 -0.00000 -0.00000 2.55221 R5 1.84800 -0.00000 0.00000 -0.00000 -0.00000 1.84800 R6 2.60080 0.00000 -0.00000 0.00000 0.00000 2.60080 R7 2.55997 -0.00000 -0.00000 0.00000 0.00000 2.55997 R8 2.49910 0.00000 -0.00000 0.00000 0.00000 2.49910 R9 2.55995 -0.00000 0.00000 -0.00000 -0.00000 2.55995 R10 2.49648 0.00000 -0.00000 -0.00000 -0.00000 2.49648 R11 2.53354 -0.00000 0.00000 -0.00000 -0.00000 2.53354 R12 2.74557 -0.00000 -0.00000 0.00000 0.00000 2.74557 R13 2.45942 0.00000 -0.00000 0.00000 -0.00000 2.45942 R14 2.60205 0.00000 0.00000 0.00000 0.00000 2.60205 R15 2.19169 0.00000 -0.00000 0.00000 0.00000 2.19169 R16 2.04129 0.00000 0.00000 -0.00000 -0.00000 2.04129 R17 2.04008 -0.00000 0.00000 -0.00000 0.00000 2.04008 R18 2.86815 0.00000 0.00000 -0.00000 0.00000 2.86815 R19 2.05300 -0.00000 -0.00000 0.00000 0.00000 2.05300 R20 2.06547 -0.00000 0.00000 -0.00000 0.00000 2.06547 R21 2.96816 0.00000 0.00000 -0.00000 -0.00000 2.96816 R22 2.77703 0.00000 -0.00000 0.00000 0.00000 2.77703 R23 2.79643 0.00000 -0.00000 0.00000 0.00000 2.79643 R24 2.77796 0.00000 -0.00000 0.00000 0.00000 2.77796 R25 2.99340 -0.00000 -0.00000 0.00000 0.00000 2.99340 R26 2.54433 0.00000 0.00000 -0.00000 -0.00000 2.54433 R27 2.04475 0.00000 0.00000 0.00000 0.00000 2.04475 R28 2.73856 0.00000 -0.00000 0.00000 0.00000 2.73856 R29 2.55135 0.00000 0.00000 -0.00000 -0.00000 2.55135 R30 2.05689 0.00000 0.00000 -0.00000 -0.00000 2.05689 R31 2.52421 -0.00000 0.00000 -0.00000 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-0.00185 D109 0.00090 0.00000 0.00000 0.00000 0.00000 0.00090 D110 3.14146 -0.00000 0.00000 -0.00000 -0.00000 3.14146 D111 -3.13897 0.00000 0.00000 0.00000 0.00000 -3.13897 D112 0.00159 -0.00000 0.00000 -0.00000 0.00000 0.00159 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000112 0.000006 NO RMS Displacement 0.000023 0.000004 NO Predicted change in Energy=-4.315731D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.698668 5.255599 7.297043 2 9 0 -1.098348 8.020886 3.889280 3 9 0 3.916403 9.708273 4.006342 4 8 0 3.114787 5.639111 4.848437 5 1 0 3.293419 5.419489 3.912393 6 7 0 5.245554 7.458532 0.932341 7 7 0 4.379153 6.034007 2.446600 8 7 0 4.970315 7.082083 3.068846 9 7 0 2.057555 7.509877 8.469821 10 7 0 -0.507745 9.397710 15.390458 11 6 0 4.568112 6.309410 1.168437 12 6 0 5.475824 7.918190 2.150786 13 6 0 4.955347 7.170354 4.518979 14 6 0 3.553393 6.928325 5.047692 15 6 0 2.441487 8.032682 4.942344 16 6 0 1.081360 7.560699 4.600120 17 6 0 0.136004 8.437693 4.212855 18 6 0 0.376387 9.857411 4.376404 19 6 0 1.664968 10.258640 4.339115 20 6 0 2.680467 9.398547 4.454193 21 6 0 3.101097 7.551020 6.299585 22 6 0 2.320481 6.882251 7.360419 23 6 0 1.044245 5.475800 8.866501 24 6 0 1.333886 6.725478 9.339877 25 6 0 0.939466 7.282816 10.648342 26 6 0 0.403386 6.470795 11.655537 27 6 0 0.027325 7.009771 12.875247 28 6 0 0.189729 8.380494 13.107027 29 6 0 0.730855 9.201250 12.111644 30 6 0 1.101375 8.651351 10.894484 31 6 0 -0.196002 8.943294 14.369949 32 1 0 4.204391 5.657436 0.387748 33 1 0 5.989660 8.831472 2.410297 34 1 0 0.851257 6.506419 4.679771 35 1 0 -0.454223 10.488471 4.687191 36 1 0 3.741241 8.326372 6.707729 37 1 0 0.481670 4.685456 9.341296 38 1 0 0.286155 5.404483 11.497228 39 1 0 -0.385542 6.374029 13.650071 40 1 0 0.857234 10.262460 12.293516 41 1 0 1.520973 9.280572 10.118825 42 1 0 5.341391 8.145036 4.803983 43 1 0 5.601839 6.391953 4.932249 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.204130 0.000000 3 F 5.964342 5.292325 0.000000 4 O 2.854496 4.933898 4.231997 0.000000 5 H 3.745123 5.104451 4.334813 0.977917 0.000000 6 N 7.612013 7.021740 4.034534 4.815213 4.104782 7 N 5.596223 6.002668 4.018353 2.742878 1.924837 8 N 5.649545 6.195412 2.981024 2.948236 2.507542 9 N 2.566316 5.585894 5.311394 4.210930 5.164033 10 N 9.355678 11.598343 12.217513 11.763674 12.728750 11 C 6.848652 6.514668 4.475567 4.012960 3.153743 12 C 6.916665 6.800930 3.013185 4.248061 3.756282 13 C 4.689338 6.145499 2.789845 2.416798 2.489072 14 C 3.361190 4.916738 2.990702 1.376282 1.906063 15 C 3.715990 3.693172 2.420554 2.488239 2.935194 16 C 3.601104 2.338417 3.605845 2.808734 3.154513 17 C 4.698921 1.342407 3.993549 4.136324 4.378253 18 C 5.608497 2.405194 3.562429 5.051308 5.330998 19 C 5.812134 3.584105 2.341495 4.868412 5.123605 20 C 5.119546 4.061591 1.350570 3.804921 4.062286 21 C 2.868918 4.864739 3.252296 2.400295 3.206104 22 C 1.742603 5.003368 4.667248 2.913138 3.869776 23 C 1.714631 5.986727 7.055797 4.523125 5.441061 24 C 2.542987 6.107606 6.634234 4.952255 5.916330 25 C 3.989637 7.098053 7.672103 6.408797 7.374693 26 C 4.706477 8.060567 9.018466 7.374280 8.331496 27 C 6.081683 9.112469 10.053075 8.708663 9.671045 28 C 6.767406 9.314254 9.923384 9.180166 10.146021 29 C 6.299620 8.505676 8.723572 8.433632 9.385956 30 C 4.982918 7.369474 7.515848 7.048553 7.999974 31 C 8.198468 10.559805 11.175930 10.608400 11.573839 32 H 7.360603 6.779798 5.439342 4.591875 3.648234 33 H 7.421574 7.285897 2.759445 4.939695 4.600829 34 H 3.022047 2.592190 4.483358 2.429864 2.781086 35 H 6.231310 2.672178 4.491618 6.023299 6.351355 36 H 3.734841 5.608797 3.039379 3.327278 4.057637 37 H 2.446451 6.583771 8.092455 5.294200 6.157738 38 H 4.433838 8.163534 9.370949 7.229290 8.159264 39 H 6.779070 9.924378 11.073637 9.500588 10.453147 40 H 7.123301 8.915163 8.851152 9.049923 9.981613 41 H 4.918785 6.874219 6.579017 6.601324 7.521259 42 H 5.275758 6.505561 2.260649 3.352521 3.523880 43 H 4.703009 6.973787 3.833533 2.599850 2.704551 6 7 8 9 10 6 N 0.000000 7 N 2.252311 0.000000 8 N 2.186807 1.354668 0.000000 9 N 8.184106 6.621721 6.151236 0.000000 10 N 15.681136 14.238670 13.681864 7.618392 0.000000 11 C 1.354677 1.321081 2.090537 7.813720 15.413234 12 C 1.322467 2.200077 1.340690 7.195936 14.604143 13 C 3.609881 2.432702 1.452894 4.911378 12.369137 14 C 4.481143 2.871822 2.438676 3.779775 11.382597 15 C 4.926719 3.738714 3.287644 3.586618 10.941863 16 C 5.550095 4.224201 4.206880 3.991256 11.060346 17 C 6.150449 5.186682 5.149465 4.761823 11.237208 18 C 6.428451 5.862141 5.524158 5.009322 11.059042 19 C 5.680432 5.366184 4.757039 4.977204 11.295754 20 C 4.769358 4.270374 3.539576 4.481112 11.391514 21 C 5.780533 4.333618 3.761855 2.408443 9.953792 22 C 7.085785 5.394744 5.047688 1.301467 8.877383 23 C 9.194190 7.255917 7.183800 2.306864 7.768659 24 C 9.301891 7.567631 7.257865 1.376944 6.866000 25 C 10.628920 8.981065 8.587013 2.459193 5.390256 26 C 11.807165 10.040021 9.744833 3.736944 4.831834 27 C 13.040871 11.342274 10.981979 4.876445 3.509251 28 C 13.214929 11.691961 11.193969 5.074488 2.595237 29 C 12.181806 10.805303 10.209608 4.228918 3.510462 30 C 10.855475 9.431917 8.869719 2.845388 4.833229 31 C 14.573413 13.098177 12.564628 6.476474 1.159791 32 H 2.150476 2.100290 3.131220 8.565065 16.164009 33 H 2.150119 3.228136 2.129111 7.343425 14.526578 34 H 5.853170 4.201936 4.460168 4.102020 11.176997 35 H 7.467723 6.944351 6.606673 5.430409 10.758836 36 H 6.030855 4.880480 4.037369 2.570298 9.725813 37 H 10.054605 8.034040 8.076843 3.349663 7.731535 38 H 11.850384 9.953029 9.787406 4.090933 5.633239 39 H 13.950844 12.179314 11.880609 5.838995 3.490920 40 H 12.497826 11.280313 10.588992 4.861905 3.493138 41 H 10.078880 8.807520 8.150676 2.478406 5.649737 42 H 3.933203 3.307506 2.068397 4.962396 12.159566 43 H 4.154972 2.793123 2.085035 5.130898 12.479412 11 12 13 14 15 11 C 0.000000 12 C 2.092157 0.000000 13 C 3.480992 2.537418 0.000000 14 C 4.057256 3.614919 1.517758 0.000000 15 C 4.662035 4.124694 2.691159 1.570681 0.000000 16 C 5.049714 5.043645 3.894448 2.590592 1.479808 17 C 5.782875 5.747668 4.992587 3.828014 2.451823 18 C 6.360025 5.892217 5.311071 4.373047 2.813283 19 C 5.837624 4.978867 4.516243 3.893486 2.433466 20 C 4.888984 3.912949 3.184984 2.686306 1.470031 21 C 5.479271 4.794443 2.598790 1.469543 1.584042 22 C 6.612158 6.178158 3.885783 2.621240 2.680527 23 C 8.507217 8.408626 6.088447 4.794680 4.887632 24 C 8.798054 8.382198 6.045987 4.836342 4.719519 25 C 10.197214 9.653533 7.328645 6.190764 5.947838 26 C 11.284957 10.870367 8.493538 7.334541 7.187511 27 C 12.576114 12.063392 9.702495 8.585476 8.354967 28 C 12.883693 12.173567 9.895965 8.853017 8.476641 29 C 11.951613 11.107640 8.922973 7.939290 7.462619 30 C 10.587678 9.804366 7.595625 6.570098 6.132424 31 C 14.279847 13.510307 11.257057 10.248050 9.831852 32 H 1.080203 3.136216 4.463174 4.873811 5.430834 33 H 3.150208 1.079563 2.876743 4.063646 4.431575 34 H 5.116960 5.456691 4.160555 2.759513 2.219742 35 H 7.420918 6.942993 6.348357 5.372671 3.805409 36 H 5.952781 4.892967 2.757001 2.178427 2.211831 37 H 9.280725 9.332502 7.031590 5.735938 5.864776 38 H 11.217752 10.982139 8.579955 7.388738 7.383725 39 H 13.428851 12.998985 10.608302 9.477520 9.304179 40 H 12.375968 11.388676 9.316602 8.419483 7.843564 41 H 9.910717 8.999255 6.899726 5.948125 5.403752 42 H 4.145440 2.666268 1.086398 2.176399 2.905375 43 H 3.904060 3.175187 1.093001 2.120648 3.560887 16 17 18 19 20 16 C 0.000000 17 C 1.346399 0.000000 18 C 2.412866 1.449183 0.000000 19 C 2.772654 2.381075 1.350117 0.000000 20 C 2.440517 2.730526 2.350615 1.335755 0.000000 21 C 2.639623 3.732614 4.054887 3.638285 2.644950 22 C 3.100800 4.135033 4.640628 4.577989 3.861022 23 C 4.748704 5.590539 6.309162 6.614989 6.126470 24 C 4.819404 5.536511 5.946585 6.131922 5.729615 25 C 6.056264 6.587472 6.803147 7.013432 6.773100 26 C 7.171223 7.702837 8.028429 8.334830 8.100382 27 C 8.360157 8.779966 8.970018 9.279147 9.146560 28 C 8.592702 8.894518 8.856631 9.087356 9.061553 29 C 7.696574 7.957873 7.771110 7.899548 7.904206 30 C 6.388187 6.754387 6.668250 6.773026 6.673019 31 C 9.949511 10.175088 10.051576 10.286446 10.334580 32 H 5.578513 6.238032 6.942822 6.575184 5.731861 33 H 5.522825 6.137553 6.035475 4.945716 3.930629 34 H 1.082034 2.111733 3.398041 3.854521 3.429475 35 H 3.307181 2.186105 1.088457 2.159849 3.326936 36 H 3.478970 4.385717 4.370515 3.695254 2.711683 37 H 5.577222 6.363936 7.170102 7.581715 7.136646 38 H 7.269918 7.892084 8.398979 8.757999 8.443318 39 H 9.244544 9.674284 9.935562 10.295082 10.154423 40 H 8.157088 8.315469 7.942037 7.995308 8.094782 41 H 5.797183 6.124465 5.883726 5.863651 5.783286 42 H 4.304750 5.247011 5.269375 4.266088 2.962121 43 H 4.680919 5.880299 6.294736 5.549957 4.219308 21 22 23 24 25 21 C 0.000000 22 C 1.477153 0.000000 23 C 3.889246 2.423874 0.000000 24 C 3.612191 2.217251 1.367359 0.000000 25 C 4.863770 3.588606 2.539929 1.475897 0.000000 26 C 6.093500 4.721503 3.029759 2.508580 1.400429 27 C 7.278760 5.973956 4.411035 3.779784 2.421913 28 C 7.450191 6.309385 5.210518 4.270784 2.795020 29 C 6.490095 5.520762 4.950570 3.765075 2.421810 30 C 5.130566 4.135886 3.768302 2.485931 1.399889 31 C 8.828367 7.727490 6.621908 5.706215 4.230465 32 H 6.304977 7.325806 9.050346 9.461560 10.889507 33 H 5.010980 6.462666 8.797741 8.609908 9.786121 34 H 2.962561 3.079893 4.316032 4.690150 6.019503 35 H 4.885563 5.277305 6.696186 6.245393 6.910421 36 H 1.085143 2.128391 4.478822 3.909785 4.946451 37 H 4.932024 3.482960 1.080076 2.210874 2.943506 38 H 6.288641 4.841019 2.738706 2.738053 2.162304 39 H 8.220195 6.865899 5.072834 4.653786 3.404691 40 H 6.950829 6.156488 5.889951 4.632647 3.404650 41 H 4.480484 3.741652 4.033842 2.677736 2.146991 42 H 2.758369 4.154021 6.488015 6.216878 7.367285 43 H 3.076809 4.111412 6.090102 6.144415 7.430011 26 27 28 29 30 26 C 0.000000 27 C 1.385499 0.000000 28 C 2.408199 1.399635 0.000000 29 C 2.787589 2.425000 1.399015 0.000000 30 C 2.412719 2.787793 2.408279 1.386057 0.000000 31 C 3.720289 2.454083 1.435446 2.454699 3.721193 32 H 11.919407 13.236854 13.612957 12.730821 11.357100 33 H 11.056840 12.181265 12.176313 11.041191 9.793324 34 H 6.990220 8.252154 8.658431 7.906286 6.579206 35 H 8.089194 8.909405 8.703555 7.627834 6.657730 36 H 6.250219 7.318803 7.318960 6.247410 4.960184 37 H 2.923915 4.254136 5.283868 5.303708 4.304039 38 H 1.084356 2.131403 3.384877 3.871783 3.401476 39 H 2.147077 1.083965 2.156788 3.406798 3.871741 40 H 3.871655 3.406926 2.156191 1.084074 2.147689 41 H 3.391951 3.871096 3.392890 2.145205 1.083341 42 H 8.609922 9.730027 9.774231 8.704857 7.438299 43 H 8.498984 9.723585 10.003610 9.119339 7.804313 31 32 33 34 35 31 C 0.000000 32 H 15.022059 0.000000 33 H 13.465073 4.165620 0.000000 34 H 10.046625 5.512326 6.079438 0.000000 35 H 9.808672 7.970370 7.032319 4.190594 0.000000 36 H 8.636671 6.876037 4.876314 3.972008 5.134117 37 H 6.623879 9.745226 9.775794 5.018199 7.497438 38 H 4.583469 11.782916 11.262617 6.929021 8.530633 39 H 2.674934 14.052409 13.153507 9.056130 9.862382 40 H 2.676019 13.196856 11.227980 8.489817 7.721863 41 H 4.597153 10.724817 8.921450 6.142293 5.904495 42 H 11.081861 5.194617 2.573165 4.781400 6.252556 43 H 11.366375 4.810911 3.530141 4.758663 7.315558 36 37 38 39 40 36 H 0.000000 37 H 5.551284 0.000000 38 H 6.588957 2.281067 0.000000 39 H 8.308916 4.708384 2.454777 0.000000 40 H 6.577761 6.321363 4.955820 4.301701 0.000000 41 H 4.180391 4.774913 4.295211 4.955047 2.476678 42 H 2.493514 7.494851 8.824147 10.685855 8.982441 43 H 3.218094 6.969072 8.504737 10.575891 9.574985 41 42 43 41 H 0.000000 42 H 6.643236 0.000000 43 H 7.204037 1.776959 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3249923 0.0642613 0.0618947 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.0088598445 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2862.9747387637 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ 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-94797.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= 36561243. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 618. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 1876 1314. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 618. Iteration 1 A^-1*A deviation from orthogonality is 2.84D-15 for 1957 1833. Error on total polarization charges = 0.00838 SCF Done: E(RwB97XD) = -1754.31092692 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 0.000001661 -0.000000207 0.000000084 2 9 -0.000000213 -0.000002443 -0.000000201 3 9 -0.000001332 0.000001081 -0.000000048 4 8 0.000001344 0.000000491 0.000000316 5 1 0.000001645 0.000000680 0.000000076 6 7 0.000000202 0.000001789 0.000000274 7 7 0.000001339 0.000001229 0.000000150 8 7 0.000000486 0.000001761 0.000000182 9 7 0.000000089 -0.000000019 0.000000030 10 7 -0.000001595 -0.000001413 -0.000000199 11 6 0.000001189 0.000001408 0.000000035 12 6 0.000000074 0.000002098 0.000000056 13 6 0.000000351 0.000001745 0.000000160 14 6 0.000000847 0.000001201 0.000000120 15 6 -0.000000520 -0.000000228 -0.000000035 16 6 0.000000208 -0.000000900 -0.000000058 17 6 -0.000000393 -0.000001438 -0.000000068 18 6 -0.000001555 -0.000001508 -0.000000188 19 6 -0.000001811 -0.000000401 -0.000000197 20 6 -0.000001020 0.000000209 0.000000013 21 6 -0.000000134 0.000000592 0.000000007 22 6 0.000000504 0.000000104 0.000000003 23 6 0.000001255 -0.000000711 0.000000092 24 6 0.000000552 -0.000000418 -0.000000020 25 6 0.000000037 -0.000000708 -0.000000031 26 6 0.000000522 -0.000000984 0.000000061 27 6 0.000000150 -0.000001232 -0.000000141 28 6 -0.000000817 -0.000000968 -0.000000031 29 6 -0.000001313 -0.000000772 -0.000000186 30 6 -0.000000892 -0.000000393 -0.000000072 31 6 -0.000001276 -0.000001257 -0.000000256 32 1 0.000001628 0.000001062 0.000000208 33 1 -0.000000661 0.000002414 0.000000081 34 1 0.000000853 -0.000000988 0.000000004 35 1 -0.000001914 -0.000001940 -0.000000296 36 1 -0.000000530 0.000001109 -0.000000012 37 1 0.000001921 -0.000001044 0.000000097 38 1 0.000001323 -0.000001058 0.000000022 39 1 0.000000549 -0.000001418 -0.000000047 40 1 -0.000002068 -0.000000614 -0.000000198 41 1 -0.000001301 -0.000000289 -0.000000102 42 1 -0.000000279 0.000002081 0.000000106 43 1 0.000000893 0.000002297 0.000000207 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002443 RMS 0.000000965 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 0.000000046 Search for a local minimum. Step number 157 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 157 DE= -1.14D-11 DEPred=-4.32D-11 R= 2.63D-01 Trust test= 2.63D-01 RLast= 5.97D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 ITU= 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 ITU= 0 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 0 0 0 -1 -1 0 -1 ITU= -1 0 -1 0 -1 -1 -1 -1 0 0 0 -1 -1 0 -1 -1 0 0 -1 -1 ITU= 0 -1 -1 -1 0 0 -1 0 -1 -1 0 0 0 -1 0 -1 0 -1 -1 0 Eigenvalues --- 0.00221 0.00268 0.00364 0.00982 0.01164 Eigenvalues --- 0.01276 0.01558 0.01590 0.01688 0.01818 Eigenvalues --- 0.01867 0.01975 0.01990 0.02057 0.02102 Eigenvalues --- 0.02117 0.02144 0.02158 0.02165 0.02198 Eigenvalues --- 0.02212 0.02226 0.02257 0.02274 0.02391 Eigenvalues --- 0.02466 0.02530 0.02553 0.02601 0.02808 Eigenvalues --- 0.03241 0.03550 0.05079 0.05411 0.05500 Eigenvalues --- 0.05827 0.06322 0.06630 0.07126 0.07309 Eigenvalues --- 0.07927 0.08263 0.09242 0.10426 0.12347 Eigenvalues --- 0.13162 0.15153 0.15855 0.15914 0.15969 Eigenvalues --- 0.15994 0.16002 0.16010 0.16038 0.16131 Eigenvalues --- 0.16734 0.17801 0.19288 0.20636 0.20838 Eigenvalues --- 0.22017 0.22683 0.22863 0.22987 0.23846 Eigenvalues --- 0.24036 0.24290 0.24661 0.24779 0.25018 Eigenvalues --- 0.25125 0.25535 0.25858 0.26033 0.28261 Eigenvalues --- 0.29539 0.30095 0.30459 0.30981 0.32474 Eigenvalues --- 0.33237 0.34041 0.34414 0.34843 0.35014 Eigenvalues --- 0.35158 0.35204 0.35291 0.35391 0.35418 Eigenvalues --- 0.35447 0.35474 0.35625 0.35705 0.35792 Eigenvalues --- 0.36005 0.36223 0.36906 0.40672 0.42211 Eigenvalues --- 0.42425 0.42616 0.44231 0.45842 0.46643 Eigenvalues --- 0.46832 0.47933 0.48364 0.49100 0.50498 Eigenvalues --- 0.51287 0.51421 0.52036 0.52742 0.53523 Eigenvalues --- 0.55032 0.56215 0.56862 0.58200 0.61259 Eigenvalues --- 0.64732 0.68179 1.28582 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 157 156 155 154 153 152 151 150 149 148 RFO step: Lambda=-4.53730740D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.68247 0.31753 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000755 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29304 -0.00000 -0.00000 -0.00000 -0.00000 3.29304 R2 3.24018 0.00000 0.00000 0.00000 0.00000 3.24018 R3 2.53678 0.00000 0.00000 0.00000 0.00000 2.53678 R4 2.55221 0.00000 0.00000 0.00000 0.00000 2.55221 R5 1.84800 0.00000 0.00000 0.00000 0.00000 1.84800 R6 2.60080 0.00000 -0.00000 -0.00000 -0.00000 2.60080 R7 2.55997 -0.00000 -0.00000 -0.00000 -0.00000 2.55997 R8 2.49910 -0.00000 -0.00000 -0.00000 -0.00000 2.49910 R9 2.55995 0.00000 0.00000 0.00000 0.00000 2.55995 R10 2.49648 0.00000 0.00000 0.00000 0.00000 2.49648 R11 2.53354 0.00000 0.00000 0.00000 0.00000 2.53354 R12 2.74557 0.00000 -0.00000 -0.00000 -0.00000 2.74557 R13 2.45942 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0.00000 0.00000 2.52421 R32 2.79142 -0.00000 -0.00000 -0.00000 -0.00000 2.79142 R33 2.05062 -0.00000 0.00000 0.00000 0.00000 2.05062 R34 2.58393 0.00000 0.00000 0.00000 0.00000 2.58393 R35 2.04105 0.00000 -0.00000 0.00000 0.00000 2.04105 R36 2.78904 0.00000 0.00000 0.00000 0.00000 2.78904 R37 2.64643 0.00000 0.00000 0.00000 0.00000 2.64643 R38 2.64541 0.00000 0.00000 0.00000 0.00000 2.64541 R39 2.61821 -0.00000 -0.00000 -0.00000 -0.00000 2.61821 R40 2.04914 -0.00000 -0.00000 0.00000 0.00000 2.04914 R41 2.64493 0.00000 0.00000 -0.00000 0.00000 2.64493 R42 2.04840 0.00000 0.00000 -0.00000 0.00000 2.04840 R43 2.64376 0.00000 0.00000 -0.00000 -0.00000 2.64376 R44 2.71260 -0.00000 0.00000 -0.00000 -0.00000 2.71260 R45 2.61927 -0.00000 -0.00000 -0.00000 -0.00000 2.61927 R46 2.04860 0.00000 0.00000 0.00000 0.00000 2.04860 R47 2.04722 -0.00000 -0.00000 0.00000 -0.00000 2.04722 A1 1.55382 0.00000 0.00000 0.00000 0.00000 1.55382 A2 1.86580 -0.00000 0.00000 -0.00000 -0.00000 1.86580 A3 1.79398 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0.00000 -0.00185 D109 0.00090 -0.00000 -0.00000 0.00000 0.00000 0.00090 D110 3.14146 0.00000 0.00000 0.00000 0.00000 3.14146 D111 -3.13897 -0.00000 -0.00000 0.00000 0.00000 -3.13897 D112 0.00159 0.00000 -0.00000 0.00000 0.00000 0.00159 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 0.000008 0.000004 NO Predicted change in Energy=-6.380722D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.698661 5.255603 7.297041 2 9 0 -1.098345 8.020880 3.889260 3 9 0 3.916404 9.708275 4.006350 4 8 0 3.114787 5.639112 4.848440 5 1 0 3.293421 5.419489 3.912396 6 7 0 5.245551 7.458535 0.932344 7 7 0 4.379158 6.034005 2.446605 8 7 0 4.970316 7.082083 3.068850 9 7 0 2.057553 7.509878 8.469822 10 7 0 -0.507734 9.397705 15.390466 11 6 0 4.568114 6.309409 1.168441 12 6 0 5.475821 7.918192 2.150790 13 6 0 4.955347 7.170355 4.518983 14 6 0 3.553392 6.928327 5.047694 15 6 0 2.441485 8.032683 4.942342 16 6 0 1.081360 7.560697 4.600114 17 6 0 0.136006 8.437689 4.212841 18 6 0 0.376385 9.857408 4.376385 19 6 0 1.664966 10.258639 4.339103 20 6 0 2.680465 9.398548 4.454191 21 6 0 3.101092 7.551023 6.299585 22 6 0 2.320476 6.882253 7.360419 23 6 0 1.044238 5.475803 8.866500 24 6 0 1.333883 6.725480 9.339877 25 6 0 0.939466 7.282816 10.648344 26 6 0 0.403384 6.470795 11.655538 27 6 0 0.027325 7.009770 12.875249 28 6 0 0.189735 8.380492 13.107032 29 6 0 0.730863 9.201248 12.111651 30 6 0 1.101380 8.651350 10.894489 31 6 0 -0.195994 8.943290 14.369955 32 1 0 4.204395 5.657435 0.387752 33 1 0 5.989653 8.831476 2.410300 34 1 0 0.851257 6.506418 4.679768 35 1 0 -0.454227 10.488468 4.687164 36 1 0 3.741235 8.326376 6.707729 37 1 0 0.481662 4.685459 9.341295 38 1 0 0.286148 5.404484 11.497226 39 1 0 -0.385543 6.374028 13.650073 40 1 0 0.857246 10.262457 12.293525 41 1 0 1.520980 9.280572 10.118832 42 1 0 5.341390 8.145037 4.803987 43 1 0 5.601837 6.391954 4.932254 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.204130 0.000000 3 F 5.964338 5.292327 0.000000 4 O 2.854495 4.933895 4.231997 0.000000 5 H 3.745122 5.104446 4.334815 0.977917 0.000000 6 N 7.612011 7.021723 4.034535 4.815211 4.104781 7 N 5.596223 6.002663 4.018359 2.742879 1.924838 8 N 5.649545 6.195406 2.981027 2.948236 2.507542 9 N 2.566316 5.585908 5.311390 4.210929 5.164032 10 N 9.355678 11.598371 12.217510 11.763672 12.728749 11 C 6.848650 6.514656 4.475571 4.012960 3.153742 12 C 6.916664 6.800918 3.013185 4.248059 3.756281 13 C 4.689338 6.145496 2.789844 2.416797 2.489072 14 C 3.361190 4.916737 2.990701 1.376282 1.906063 15 C 3.715988 3.693171 2.420554 2.488239 2.935194 16 C 3.601102 2.338417 3.605846 2.808733 3.154511 17 C 4.698921 1.342407 3.993550 4.136322 4.378250 18 C 5.608499 2.405193 3.562429 5.051306 5.330994 19 C 5.812135 3.584106 2.341495 4.868412 5.123604 20 C 5.119544 4.061591 1.350570 3.804921 4.062286 21 C 2.868917 4.864741 3.252292 2.400295 3.206103 22 C 1.742603 5.003374 4.667244 2.913137 3.869775 23 C 1.714631 5.986735 7.055793 4.523124 5.441061 24 C 2.542987 6.107620 6.634230 4.952254 5.916329 25 C 3.989637 7.098073 7.672099 6.408796 7.374692 26 C 4.706477 8.060585 9.018462 7.374278 8.331494 27 C 6.081683 9.112490 10.053071 8.708661 9.671044 28 C 6.767406 9.314279 9.923381 9.180165 10.146020 29 C 6.299620 8.505703 8.723569 8.433631 9.385956 30 C 4.982918 7.369499 7.515844 7.048553 7.999974 31 C 8.198468 10.559833 11.175927 10.608398 11.573838 32 H 7.360601 6.779785 5.439347 4.591875 3.648233 33 H 7.421572 7.285884 2.759441 4.939694 4.600828 34 H 3.022044 2.592190 4.483359 2.429863 2.781085 35 H 6.231314 2.672177 4.491618 6.023299 6.351353 36 H 3.734842 5.608799 3.039372 3.327278 4.057636 37 H 2.446451 6.583778 8.092451 5.294199 6.157737 38 H 4.433837 8.163547 9.370945 7.229288 8.159262 39 H 6.779070 9.924398 11.073633 9.500586 10.453146 40 H 7.123301 8.915194 8.851149 9.049922 9.981613 41 H 4.918785 6.874246 6.579013 6.601324 7.521259 42 H 5.275759 6.505561 2.260647 3.352521 3.523879 43 H 4.703010 6.973785 3.833532 2.599849 2.704549 6 7 8 9 10 6 N 0.000000 7 N 2.252311 0.000000 8 N 2.186807 1.354668 0.000000 9 N 8.184103 6.621722 6.151236 0.000000 10 N 15.681133 14.238670 13.681862 7.618392 0.000000 11 C 1.354677 1.321081 2.090537 7.813719 15.413234 12 C 1.322467 2.200077 1.340690 7.195933 14.604141 13 C 3.609881 2.432701 1.452894 4.911377 12.369135 14 C 4.481141 2.871823 2.438676 3.779775 11.382596 15 C 4.926714 3.738716 3.287643 3.586620 10.941867 16 C 5.550086 4.224200 4.206878 3.991263 11.060357 17 C 6.150435 5.186678 5.149460 4.761835 11.237230 18 C 6.428435 5.862137 5.524153 5.009336 11.059067 19 C 5.680420 5.366183 4.757035 4.977213 11.295772 20 C 4.769352 4.270376 3.539575 4.481115 11.391520 21 C 5.780530 4.333619 3.761855 2.408442 9.953792 22 C 7.085782 5.394744 5.047687 1.301467 8.877383 23 C 9.194187 7.255917 7.183799 2.306864 7.768659 24 C 9.301888 7.567631 7.257864 1.376944 6.866000 25 C 10.628917 8.981065 8.587012 2.459193 5.390256 26 C 11.807162 10.040021 9.744832 3.736944 4.831834 27 C 13.040868 11.342274 10.981978 4.876445 3.509251 28 C 13.214927 11.691962 11.193968 5.074488 2.595237 29 C 12.181804 10.805304 10.209607 4.228918 3.510462 30 C 10.855473 9.431918 8.869718 2.845388 4.833229 31 C 14.573411 13.098177 12.564626 6.476474 1.159791 32 H 2.150476 2.100290 3.131221 8.565065 16.164009 33 H 2.150119 3.228136 2.129111 7.343422 14.526574 34 H 5.853163 4.201937 4.460167 4.102024 11.177006 35 H 7.467706 6.944347 6.606668 5.430428 10.758871 36 H 6.030853 4.880481 4.037369 2.570296 9.725811 37 H 10.054602 8.034040 8.076842 3.349663 7.731535 38 H 11.850381 9.953029 9.787405 4.090933 5.633239 39 H 13.950841 12.179314 11.880607 5.838995 3.490920 40 H 12.497824 11.280315 10.588992 4.861905 3.493138 41 H 10.078878 8.807522 8.150675 2.478406 5.649737 42 H 3.933203 3.307506 2.068397 4.962395 12.159563 43 H 4.154974 2.793121 2.085035 5.130896 12.479407 11 12 13 14 15 11 C 0.000000 12 C 2.092158 0.000000 13 C 3.480992 2.537418 0.000000 14 C 4.057256 3.614917 1.517758 0.000000 15 C 4.662033 4.124691 2.691161 1.570682 0.000000 16 C 5.049708 5.043638 3.894448 2.590592 1.479807 17 C 5.782865 5.747657 4.992585 3.828014 2.451823 18 C 6.360014 5.892205 5.311071 4.373048 2.813283 19 C 5.837618 4.978858 4.516244 3.893487 2.433467 20 C 4.888982 3.912943 3.184984 2.686306 1.470031 21 C 5.479270 4.794440 2.598791 1.469543 1.584042 22 C 6.612157 6.178156 3.885783 2.621240 2.680527 23 C 8.507215 8.408624 6.088447 4.794680 4.887632 24 C 8.798053 8.382195 6.045986 4.836342 4.719521 25 C 10.197213 9.653530 7.328643 6.190763 5.947841 26 C 11.284955 10.870364 8.493537 7.334540 7.187513 27 C 12.576113 12.063389 9.702493 8.585475 8.354970 28 C 12.883693 12.173565 9.895963 8.853016 8.476645 29 C 11.951613 11.107638 8.922970 7.939290 7.462624 30 C 10.587679 9.804363 7.595623 6.570098 6.132429 31 C 14.279847 13.510304 11.257054 10.248050 9.831856 32 H 1.080203 3.136216 4.463174 4.873811 5.430833 33 H 3.150208 1.079563 2.876744 4.063643 4.431570 34 H 5.116957 5.456687 4.160555 2.759513 2.219742 35 H 7.420906 6.942981 6.348358 5.372672 3.805410 36 H 5.952780 4.892965 2.757003 2.178426 2.211831 37 H 9.280724 9.332500 7.031590 5.735938 5.864776 38 H 11.217750 10.982136 8.579954 7.388738 7.383726 39 H 13.428850 12.998982 10.608301 9.477519 9.304181 40 H 12.375969 11.388674 9.316599 8.419482 7.843570 41 H 9.910717 8.999252 6.899724 5.948125 5.403758 42 H 4.145440 2.666268 1.086398 2.176399 2.905378 43 H 3.904059 3.175189 1.093001 2.120648 3.560888 16 17 18 19 20 16 C 0.000000 17 C 1.346399 0.000000 18 C 2.412866 1.449182 0.000000 19 C 2.772655 2.381076 1.350117 0.000000 20 C 2.440518 2.730526 2.350615 1.335755 0.000000 21 C 2.639624 3.732616 4.054891 3.638287 2.644949 22 C 3.100803 4.135038 4.640635 4.577994 3.861022 23 C 4.748706 5.590546 6.309170 6.614994 6.126470 24 C 4.819410 5.536522 5.946599 6.131931 5.729617 25 C 6.056272 6.587487 6.803165 7.013444 6.773103 26 C 7.171230 7.702850 8.028446 8.334841 8.100384 27 C 8.360165 8.779982 8.970038 9.279160 9.146564 28 C 8.592712 8.894538 8.856654 9.087372 9.061558 29 C 7.696586 7.957894 7.771135 7.899565 7.904212 30 C 6.388198 6.754408 6.668274 6.773042 6.673024 31 C 9.949522 10.175109 10.051601 10.286463 10.334586 32 H 5.578508 6.238021 6.942811 6.575177 5.731860 33 H 5.522817 6.137541 6.035462 4.945705 3.930622 34 H 1.082034 2.111733 3.398041 3.854522 3.429476 35 H 3.307181 2.186104 1.088457 2.159849 3.326935 36 H 3.478971 4.385719 4.370519 3.695257 2.711682 37 H 5.577224 6.363941 7.170109 7.581719 7.136646 38 H 7.269923 7.892095 8.398992 8.758007 8.443320 39 H 9.244552 9.674299 9.935580 10.295093 10.154426 40 H 8.157101 8.315493 7.942065 7.995327 8.094790 41 H 5.797195 6.124486 5.883751 5.863669 5.783293 42 H 4.304750 5.247012 5.269377 4.266090 2.962123 43 H 4.680918 5.880298 6.294737 5.549958 4.219309 21 22 23 24 25 21 C 0.000000 22 C 1.477153 0.000000 23 C 3.889246 2.423874 0.000000 24 C 3.612191 2.217251 1.367359 0.000000 25 C 4.863770 3.588606 2.539929 1.475897 0.000000 26 C 6.093500 4.721502 3.029758 2.508580 1.400429 27 C 7.278760 5.973956 4.411035 3.779784 2.421913 28 C 7.450191 6.309385 5.210518 4.270784 2.795020 29 C 6.490095 5.520762 4.950570 3.765075 2.421810 30 C 5.130566 4.135886 3.768303 2.485931 1.399889 31 C 8.828367 7.727490 6.621908 5.706215 4.230465 32 H 6.304976 7.325805 9.050345 9.461559 10.889507 33 H 5.010977 6.462663 8.797738 8.609905 9.786118 34 H 2.962561 3.079894 4.316033 4.690153 6.019508 35 H 4.885569 5.277316 6.696198 6.245412 6.910446 36 H 1.085143 2.128391 4.478822 3.909784 4.946450 37 H 4.932024 3.482960 1.080076 2.210874 2.943506 38 H 6.288641 4.841019 2.738705 2.738053 2.162304 39 H 8.220195 6.865899 5.072834 4.653786 3.404691 40 H 6.950829 6.156488 5.889951 4.632647 3.404650 41 H 4.480484 3.741653 4.033842 2.677736 2.146991 42 H 2.758370 4.154021 6.488015 6.216877 7.367284 43 H 3.076811 4.111412 6.090102 6.144414 7.430009 26 27 28 29 30 26 C 0.000000 27 C 1.385499 0.000000 28 C 2.408199 1.399635 0.000000 29 C 2.787589 2.425000 1.399015 0.000000 30 C 2.412719 2.787793 2.408279 1.386057 0.000000 31 C 3.720289 2.454083 1.435446 2.454699 3.721193 32 H 11.919406 13.236854 13.612958 12.730822 11.357101 33 H 11.056837 12.181261 12.176310 11.041187 9.793320 34 H 6.990224 8.252160 8.658438 7.906295 6.579214 35 H 8.089217 8.909432 8.703588 7.627869 6.657763 36 H 6.250219 7.318803 7.318959 6.247408 4.960181 37 H 2.923914 4.254136 5.283868 5.303708 4.304039 38 H 1.084356 2.131403 3.384877 3.871783 3.401476 39 H 2.147077 1.083965 2.156788 3.406798 3.871741 40 H 3.871655 3.406926 2.156191 1.084074 2.147689 41 H 3.391951 3.871096 3.392890 2.145205 1.083341 42 H 8.609921 9.730025 9.774229 8.704855 7.438297 43 H 8.498981 9.723582 10.003606 9.119335 7.804309 31 32 33 34 35 31 C 0.000000 32 H 15.022060 0.000000 33 H 13.465069 4.165620 0.000000 34 H 10.046633 5.512323 6.079432 0.000000 35 H 9.808706 7.970357 7.032306 4.190593 0.000000 36 H 8.636670 6.876036 4.876311 3.972007 5.134124 37 H 6.623879 9.745224 9.775792 5.018199 7.497449 38 H 4.583469 11.782914 11.262614 6.929022 8.530651 39 H 2.674934 14.052408 13.153504 9.056135 9.862407 40 H 2.676019 13.196858 11.227976 8.489827 7.721902 41 H 4.597153 10.724819 8.921445 6.142302 5.904530 42 H 11.081858 5.194618 2.573166 4.781401 6.252560 43 H 11.366371 4.810910 3.530145 4.758662 7.315560 36 37 38 39 40 36 H 0.000000 37 H 5.551284 0.000000 38 H 6.588957 2.281066 0.000000 39 H 8.308916 4.708383 2.454777 0.000000 40 H 6.577759 6.321363 4.955819 4.301701 0.000000 41 H 4.180387 4.774914 4.295211 4.955047 2.476678 42 H 2.493515 7.494851 8.824146 10.685853 8.982438 43 H 3.218096 6.969072 8.504735 10.575888 9.574980 41 42 43 41 H 0.000000 42 H 6.643233 0.000000 43 H 7.204033 1.776959 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3249920 0.0642612 0.0618947 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.0086972738 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2862.9745761970 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ 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-94797.chk" B after Tr= -0.000003 0.000002 -0.000002 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36561243. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 762. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 1759 1314. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 1773. Iteration 1 A^-1*A deviation from orthogonality is 1.93D-15 for 2681 2479. Error on total polarization charges = 0.00838 SCF Done: E(RwB97XD) = -1754.31092692 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 0.000001603 -0.000000291 0.000000111 2 9 -0.000000156 -0.000002424 -0.000000140 3 9 -0.000001419 0.000001035 -0.000000058 4 8 0.000001402 0.000000448 0.000000128 5 1 0.000001621 0.000000665 0.000000193 6 7 0.000000415 0.000001768 0.000000138 7 7 0.000001162 0.000001369 0.000000204 8 7 0.000000590 0.000001667 0.000000116 9 7 0.000000004 0.000000028 0.000000084 10 7 -0.000001609 -0.000001409 -0.000000241 11 6 0.000001160 0.000001389 0.000000145 12 6 -0.000000099 0.000002119 0.000000131 13 6 0.000000394 0.000001770 0.000000138 14 6 0.000000703 0.000001136 0.000000080 15 6 -0.000000257 -0.000000136 -0.000000035 16 6 0.000000106 -0.000000857 -0.000000113 17 6 -0.000000506 -0.000001589 -0.000000143 18 6 -0.000001476 -0.000001310 -0.000000180 19 6 -0.000001745 -0.000000570 -0.000000107 20 6 -0.000001075 0.000000338 -0.000000118 21 6 -0.000000046 0.000000651 0.000000071 22 6 0.000000515 0.000000080 0.000000009 23 6 0.000001367 -0.000000681 0.000000096 24 6 0.000000501 -0.000000444 -0.000000007 25 6 0.000000053 -0.000000665 -0.000000045 26 6 0.000000584 -0.000000988 -0.000000011 27 6 0.000000139 -0.000001296 -0.000000094 28 6 -0.000000801 -0.000001049 -0.000000157 29 6 -0.000001303 -0.000000662 -0.000000245 30 6 -0.000000907 -0.000000507 -0.000000111 31 6 -0.000001326 -0.000001180 -0.000000029 32 1 0.000001622 0.000001068 0.000000202 33 1 -0.000000647 0.000002399 0.000000090 34 1 0.000000855 -0.000001052 -0.000000015 35 1 -0.000001924 -0.000001959 -0.000000220 36 1 -0.000000520 0.000001103 0.000000014 37 1 0.000001937 -0.000001029 0.000000078 38 1 0.000001342 -0.000001043 0.000000047 39 1 0.000000560 -0.000001414 -0.000000030 40 1 -0.000002102 -0.000000602 -0.000000195 41 1 -0.000001324 -0.000000280 -0.000000102 42 1 -0.000000285 0.000002096 0.000000109 43 1 0.000000894 0.000002308 0.000000212 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002424 RMS 0.000000964 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 0.000000038 Search for a local minimum. Step number 158 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 158 DE= -1.41D-11 DEPred=-6.38D-12 R= 2.21D+00 Trust test= 2.21D+00 RLast= 2.81D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 ITU= -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 ITU= -1 0 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 0 0 0 -1 -1 0 ITU= -1 -1 0 -1 0 -1 -1 -1 -1 0 0 0 -1 -1 0 -1 -1 0 0 -1 ITU= -1 0 -1 -1 -1 0 0 -1 0 -1 -1 0 0 0 -1 0 -1 0 -1 -1 Eigenvalues --- 0.00221 0.00268 0.00364 0.00982 0.01164 Eigenvalues --- 0.01276 0.01558 0.01590 0.01688 0.01818 Eigenvalues --- 0.01867 0.01975 0.01990 0.02057 0.02102 Eigenvalues --- 0.02117 0.02144 0.02158 0.02165 0.02198 Eigenvalues --- 0.02212 0.02226 0.02257 0.02274 0.02391 Eigenvalues --- 0.02466 0.02530 0.02553 0.02601 0.02808 Eigenvalues --- 0.03241 0.03550 0.05079 0.05411 0.05500 Eigenvalues --- 0.05827 0.06322 0.06630 0.07126 0.07309 Eigenvalues --- 0.07927 0.08263 0.09242 0.10426 0.12347 Eigenvalues --- 0.13162 0.15153 0.15855 0.15914 0.15969 Eigenvalues --- 0.15994 0.16002 0.16010 0.16038 0.16131 Eigenvalues --- 0.16734 0.17801 0.19288 0.20636 0.20838 Eigenvalues --- 0.22017 0.22683 0.22863 0.22987 0.23846 Eigenvalues --- 0.24036 0.24290 0.24661 0.24779 0.25018 Eigenvalues --- 0.25125 0.25535 0.25858 0.26033 0.28261 Eigenvalues --- 0.29539 0.30095 0.30459 0.30981 0.32474 Eigenvalues --- 0.33237 0.34041 0.34414 0.34843 0.35014 Eigenvalues --- 0.35158 0.35204 0.35291 0.35391 0.35418 Eigenvalues --- 0.35447 0.35474 0.35625 0.35705 0.35792 Eigenvalues --- 0.36005 0.36223 0.36906 0.40672 0.42211 Eigenvalues --- 0.42425 0.42616 0.44231 0.45842 0.46643 Eigenvalues --- 0.46832 0.47933 0.48364 0.49100 0.50498 Eigenvalues --- 0.51287 0.51421 0.52036 0.52742 0.53523 Eigenvalues --- 0.55032 0.56215 0.56862 0.58200 0.61259 Eigenvalues --- 0.64732 0.68179 1.28582 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 158 157 156 155 154 153 152 151 150 149 RFO step: Lambda=-2.66263215D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.21486836D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002152 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29304 -0.00000 0.00000 0.00000 0.00000 3.29304 R2 3.24018 0.00000 0.00000 -0.00000 -0.00000 3.24018 R3 2.53678 -0.00000 0.00000 -0.00000 -0.00000 2.53678 R4 2.55221 -0.00000 0.00000 -0.00000 -0.00000 2.55221 R5 1.84800 -0.00000 0.00000 -0.00000 -0.00000 1.84800 R6 2.60080 0.00000 0.00000 0.00000 0.00000 2.60080 R7 2.55997 -0.00000 0.00000 0.00000 0.00000 2.55997 R8 2.49910 0.00000 0.00000 0.00000 0.00000 2.49910 R9 2.55995 -0.00000 0.00000 -0.00000 -0.00000 2.55995 R10 2.49648 0.00000 0.00000 -0.00000 -0.00000 2.49648 R11 2.53354 0.00000 0.00000 -0.00000 -0.00000 2.53354 R12 2.74557 0.00000 0.00000 0.00000 0.00000 2.74557 R13 2.45942 0.00000 0.00000 0.00000 0.00000 2.45942 R14 2.60205 -0.00000 0.00000 0.00000 0.00000 2.60205 R15 2.19169 -0.00000 0.00000 0.00000 0.00000 2.19169 R16 2.04129 -0.00000 0.00000 -0.00000 -0.00000 2.04129 R17 2.04008 -0.00000 0.00000 0.00000 0.00000 2.04008 R18 2.86815 0.00000 0.00000 -0.00000 -0.00000 2.86815 R19 2.05300 0.00000 0.00000 0.00000 0.00000 2.05300 R20 2.06547 -0.00000 0.00000 -0.00000 -0.00000 2.06547 R21 2.96816 0.00000 0.00000 -0.00001 -0.00001 2.96815 R22 2.77703 0.00000 0.00000 0.00000 0.00000 2.77704 R23 2.79643 0.00000 0.00000 0.00000 0.00000 2.79643 R24 2.77796 0.00000 0.00000 0.00000 0.00000 2.77796 R25 2.99340 -0.00000 0.00000 0.00000 0.00000 2.99341 R26 2.54433 -0.00000 0.00000 -0.00000 -0.00000 2.54432 R27 2.04475 0.00000 0.00000 0.00000 0.00000 2.04475 R28 2.73856 0.00000 0.00000 0.00000 0.00000 2.73856 R29 2.55135 -0.00000 0.00000 -0.00000 -0.00000 2.55135 R30 2.05689 0.00000 0.00000 -0.00000 -0.00000 2.05688 R31 2.52421 -0.00000 0.00000 -0.00000 -0.00000 2.52421 R32 2.79142 0.00000 0.00000 0.00000 0.00000 2.79142 R33 2.05062 -0.00000 0.00000 -0.00000 -0.00000 2.05062 R34 2.58393 -0.00000 0.00000 -0.00000 -0.00000 2.58393 R35 2.04105 -0.00000 0.00000 -0.00000 -0.00000 2.04105 R36 2.78904 -0.00000 0.00000 -0.00000 -0.00000 2.78904 R37 2.64643 0.00000 0.00000 -0.00000 -0.00000 2.64643 R38 2.64541 0.00000 0.00000 -0.00000 -0.00000 2.64541 R39 2.61821 -0.00000 0.00000 0.00000 0.00000 2.61821 R40 2.04914 -0.00000 0.00000 -0.00000 -0.00000 2.04914 R41 2.64493 0.00000 0.00000 0.00000 0.00000 2.64493 R42 2.04840 0.00000 0.00000 -0.00000 -0.00000 2.04840 R43 2.64376 0.00000 0.00000 0.00000 0.00000 2.64376 R44 2.71260 0.00000 0.00000 0.00000 0.00000 2.71260 R45 2.61927 -0.00000 0.00000 0.00000 0.00000 2.61927 R46 2.04860 0.00000 0.00000 -0.00000 -0.00000 2.04860 R47 2.04722 -0.00000 0.00000 -0.00000 -0.00000 2.04722 A1 1.55382 0.00000 0.00000 -0.00000 -0.00000 1.55382 A2 1.86580 -0.00000 0.00000 -0.00000 -0.00000 1.86579 A3 1.79398 -0.00000 0.00000 -0.00000 -0.00000 1.79398 A4 1.79334 -0.00000 0.00000 -0.00000 -0.00000 1.79334 A5 1.90975 0.00000 0.00000 0.00000 0.00000 1.90975 A6 2.09552 -0.00000 0.00000 0.00000 0.00000 2.09552 A7 2.27767 -0.00000 0.00000 -0.00000 -0.00000 2.27767 A8 1.94989 -0.00000 0.00000 -0.00000 -0.00000 1.94989 A9 2.00092 0.00000 0.00000 0.00000 0.00000 2.00092 A10 2.15845 0.00000 0.00000 -0.00000 -0.00000 2.15845 A11 2.12382 -0.00000 0.00000 -0.00000 -0.00000 2.12382 A12 1.92676 -0.00000 0.00000 0.00000 0.00000 1.92676 A13 2.21229 -0.00000 0.00000 0.00000 0.00000 2.21229 A14 2.14413 0.00000 0.00000 -0.00000 -0.00000 2.14413 A15 1.92572 0.00000 0.00000 0.00000 0.00000 1.92572 A16 1.88882 -0.00000 0.00000 -0.00000 -0.00000 1.88882 A17 1.90501 -0.00000 0.00000 0.00000 0.00000 1.90501 A18 1.96050 0.00000 0.00000 -0.00000 -0.00000 1.96050 A19 1.87661 -0.00000 0.00000 0.00000 0.00000 1.87661 A20 1.90664 0.00000 0.00000 -0.00000 -0.00000 1.90664 A21 1.97503 -0.00000 0.00000 0.00000 0.00000 1.97503 A22 2.00789 -0.00000 0.00000 0.00000 0.00000 2.00789 A23 2.00664 -0.00000 0.00000 0.00000 0.00000 2.00664 A24 2.11579 0.00000 0.00000 -0.00000 -0.00000 2.11579 A25 2.11004 0.00000 0.00000 -0.00000 -0.00000 2.11003 A26 2.02853 0.00000 0.00000 0.00000 0.00000 2.02853 A27 2.16575 -0.00000 0.00000 0.00000 0.00000 2.16576 A28 1.94870 0.00000 0.00000 -0.00000 -0.00000 1.94870 A29 2.07590 -0.00000 0.00000 -0.00000 -0.00000 2.07590 A30 2.09365 -0.00000 0.00000 -0.00000 -0.00000 2.09365 A31 2.09916 -0.00000 0.00000 -0.00000 -0.00000 2.09916 A32 2.08197 -0.00000 0.00000 -0.00000 -0.00000 2.08197 A33 2.10193 0.00000 0.00000 0.00000 0.00000 2.10193 A34 2.10913 0.00000 0.00000 0.00000 0.00000 2.10913 A35 2.07591 0.00000 0.00000 -0.00000 -0.00000 2.07591 A36 2.08196 -0.00000 0.00000 -0.00000 -0.00000 2.08196 A37 2.03346 -0.00000 0.00000 -0.00000 -0.00000 2.03346 A38 2.06420 -0.00000 0.00000 0.00000 0.00000 2.06421 A39 2.16991 0.00000 0.00000 0.00000 0.00000 2.16992 A40 2.13159 0.00000 0.00000 0.00000 0.00000 2.13159 A41 2.06231 0.00000 0.00000 0.00000 0.00000 2.06231 A42 2.11704 0.00000 0.00000 0.00000 0.00000 2.11704 A43 2.09820 -0.00000 0.00000 -0.00000 -0.00000 2.09820 A44 2.19272 0.00000 0.00000 0.00000 0.00000 2.19272 A45 2.02819 0.00000 0.00000 0.00000 0.00000 2.02819 A46 2.13288 -0.00000 0.00000 -0.00000 -0.00000 2.13287 A47 1.92906 0.00000 0.00000 0.00000 0.00000 1.92906 A48 1.94456 -0.00000 0.00000 0.00000 0.00000 1.94456 A49 1.99223 -0.00000 0.00000 -0.00000 -0.00000 1.99223 A50 2.19576 0.00000 0.00000 0.00000 0.00000 2.19576 A51 2.09509 -0.00000 0.00000 -0.00000 -0.00000 2.09509 A52 1.93201 -0.00000 0.00000 0.00000 0.00000 1.93201 A53 2.10273 -0.00000 0.00000 -0.00000 -0.00000 2.10273 A54 2.24839 0.00000 0.00000 -0.00000 -0.00000 2.24839 A55 1.99678 0.00000 0.00000 0.00000 0.00000 1.99678 A56 2.07776 0.00000 0.00000 0.00000 0.00000 2.07776 A57 2.20861 -0.00000 0.00000 -0.00000 -0.00000 2.20861 A58 2.11876 -0.00000 0.00000 0.00000 0.00000 2.11876 A59 2.08765 -0.00000 0.00000 -0.00000 -0.00000 2.08764 A60 2.07678 0.00000 0.00000 0.00000 0.00000 2.07678 A61 2.10771 0.00000 0.00000 -0.00000 -0.00000 2.10771 A62 2.10200 -0.00000 0.00000 0.00000 0.00000 2.10200 A63 2.07341 -0.00000 0.00000 0.00000 0.00000 2.07341 A64 2.08894 -0.00000 0.00000 -0.00000 -0.00000 2.08894 A65 2.09960 0.00000 0.00000 0.00000 0.00000 2.09960 A66 2.09463 0.00000 0.00000 0.00000 0.00000 2.09463 A67 2.09625 -0.00000 0.00000 0.00000 0.00000 2.09625 A68 2.09265 0.00000 0.00000 -0.00000 -0.00000 2.09265 A69 2.09428 -0.00000 0.00000 -0.00000 -0.00000 2.09428 A70 2.08913 -0.00000 0.00000 -0.00000 -0.00000 2.08913 A71 2.09442 0.00000 0.00000 0.00000 0.00000 2.09442 A72 2.09963 0.00000 0.00000 0.00000 0.00000 2.09963 A73 2.10754 0.00000 0.00000 0.00000 0.00000 2.10754 A74 2.07912 0.00000 0.00000 -0.00000 -0.00000 2.07912 A75 2.09653 -0.00000 0.00000 -0.00000 -0.00000 2.09653 A76 3.14130 0.00000 0.00000 0.00000 0.00000 3.14130 A77 3.14161 0.00000 0.00000 -0.00000 -0.00000 3.14161 D1 0.00755 -0.00000 0.00000 -0.00000 -0.00000 0.00755 D2 3.13403 0.00000 0.00000 -0.00000 -0.00000 3.13403 D3 -0.00857 0.00000 0.00000 0.00000 0.00000 -0.00857 D4 3.12222 -0.00000 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0.00002 1.21666 D23 2.27307 0.00000 0.00000 0.00002 0.00002 2.27309 D24 0.12164 0.00000 0.00000 0.00002 0.00002 0.12166 D25 -1.95163 0.00000 0.00000 0.00002 0.00002 -1.95161 D26 -0.00427 -0.00000 0.00000 0.00000 0.00000 -0.00427 D27 -3.13171 -0.00000 0.00000 0.00000 0.00000 -3.13171 D28 -0.00262 0.00000 0.00000 0.00000 0.00000 -0.00262 D29 -3.13488 0.00000 0.00000 0.00000 0.00000 -3.13488 D30 1.17193 -0.00000 0.00000 -0.00000 -0.00000 1.17193 D31 -1.32245 -0.00000 0.00000 -0.00000 -0.00000 -1.32245 D32 -2.62783 -0.00000 0.00000 -0.00000 -0.00000 -2.62784 D33 -3.00211 0.00000 0.00000 -0.00000 -0.00000 -3.00212 D34 0.78669 0.00000 0.00000 -0.00001 -0.00001 0.78669 D35 -0.51869 -0.00000 0.00000 -0.00001 -0.00001 -0.51870 D36 -0.90393 0.00000 0.00000 -0.00000 -0.00000 -0.90393 D37 2.88488 0.00000 0.00000 -0.00001 -0.00001 2.88487 D38 1.57949 -0.00000 0.00000 -0.00001 -0.00001 1.57949 D39 -0.03446 0.00000 0.00000 0.00001 0.00001 -0.03445 D40 -2.58444 -0.00000 0.00000 -0.00000 -0.00000 -2.58444 D41 2.44868 0.00000 0.00000 0.00001 0.00001 2.44869 D42 -0.10131 -0.00000 0.00000 0.00000 0.00000 -0.10130 D43 0.07857 0.00000 0.00000 -0.00001 -0.00001 0.07857 D44 2.67211 0.00000 0.00000 -0.00000 -0.00000 2.67211 D45 -2.39380 0.00000 0.00000 -0.00000 -0.00000 -2.39381 D46 0.19973 0.00000 0.00000 0.00000 0.00000 0.19973 D47 -2.89632 -0.00000 0.00000 -0.00002 -0.00002 -2.89634 D48 0.26216 -0.00000 0.00000 -0.00002 -0.00002 0.26215 D49 -0.27479 -0.00000 0.00000 -0.00001 -0.00001 -0.27480 D50 2.88370 -0.00000 0.00000 -0.00001 -0.00001 2.88369 D51 2.28132 -0.00000 0.00000 -0.00002 -0.00002 2.28129 D52 -0.84338 -0.00000 0.00000 -0.00002 -0.00002 -0.84340 D53 0.05888 0.00000 0.00000 0.00003 0.00003 0.05891 D54 3.08811 0.00000 0.00000 0.00002 0.00002 3.08813 D55 -2.51434 0.00000 0.00000 0.00002 0.00002 -2.51432 D56 0.51489 0.00000 0.00000 0.00001 0.00001 0.51491 D57 1.21944 0.00000 0.00000 0.00003 0.00003 1.21947 D58 -2.03452 0.00000 0.00000 0.00002 0.00002 -2.03449 D59 -0.22433 0.00000 0.00000 0.00001 0.00001 -0.22433 D60 -2.56578 0.00000 0.00000 0.00001 0.00001 -2.56577 D61 2.28271 -0.00000 0.00000 -0.00000 -0.00000 2.28270 D62 -0.05874 -0.00000 0.00000 -0.00000 -0.00000 -0.05874 D63 3.13203 0.00000 0.00000 0.00000 0.00000 3.13203 D64 -0.20394 0.00000 0.00000 0.00000 0.00000 -0.20393 D65 -0.02665 -0.00000 0.00000 0.00000 0.00000 -0.02665 D66 2.92057 -0.00000 0.00000 0.00000 0.00000 2.92057 D67 -2.83769 -0.00000 0.00000 0.00000 0.00000 -2.83768 D68 0.48449 0.00000 0.00000 0.00001 0.00001 0.48450 D69 0.49456 0.00000 0.00000 0.00000 0.00000 0.49456 D70 -2.46645 0.00000 0.00000 0.00001 0.00001 -2.46644 D71 -0.25981 -0.00000 0.00000 -0.00000 -0.00000 -0.25982 D72 2.68904 -0.00000 0.00000 -0.00000 -0.00000 2.68904 D73 2.77082 0.00000 0.00000 -0.00001 -0.00001 2.77081 D74 -0.25482 -0.00000 0.00000 -0.00001 -0.00001 -0.25483 D75 -0.06911 0.00000 0.00000 0.00001 0.00001 -0.06910 D76 3.05655 0.00000 0.00000 0.00001 0.00001 3.05656 D77 1.26326 0.00000 0.00000 0.00001 0.00001 1.26327 D78 -1.89426 0.00000 0.00000 0.00001 0.00001 -1.89425 D79 -2.68464 0.00000 0.00000 0.00001 0.00001 -2.68463 D80 0.44103 0.00000 0.00000 0.00001 0.00001 0.44104 D81 0.00825 -0.00000 0.00000 -0.00000 -0.00000 0.00825 D82 3.13969 -0.00000 0.00000 -0.00000 -0.00000 3.13969 D83 -3.12139 0.00000 0.00000 0.00000 0.00000 -3.12139 D84 0.01005 -0.00000 0.00000 -0.00000 -0.00000 0.01005 D85 -2.95312 0.00000 0.00000 0.00000 0.00000 -2.95311 D86 0.18894 0.00000 0.00000 0.00000 0.00000 0.18895 D87 0.19905 0.00000 0.00000 0.00000 0.00000 0.19906 D88 -2.94208 0.00000 0.00000 0.00001 0.00001 -2.94207 D89 -3.13229 0.00000 0.00000 0.00000 0.00000 -3.13228 D90 0.02182 0.00000 0.00000 0.00000 0.00000 0.02182 D91 0.00885 0.00000 0.00000 0.00000 0.00000 0.00885 D92 -3.12024 0.00000 0.00000 0.00000 0.00000 -3.12023 D93 3.13425 -0.00000 0.00000 -0.00000 -0.00000 3.13425 D94 -0.00632 -0.00000 0.00000 -0.00000 -0.00000 -0.00632 D95 -0.00689 -0.00000 0.00000 -0.00000 -0.00000 -0.00689 D96 3.13573 0.00000 0.00000 -0.00000 -0.00000 3.13573 D97 -0.00478 0.00000 0.00000 -0.00000 -0.00000 -0.00478 D98 -3.14010 -0.00000 0.00000 -0.00000 -0.00000 -3.14010 D99 3.12451 0.00000 0.00000 -0.00000 -0.00000 3.12451 D100 -0.01082 0.00000 0.00000 -0.00000 -0.00000 -0.01082 D101 -0.00135 -0.00000 0.00000 -0.00000 -0.00000 -0.00135 D102 -3.13954 -0.00000 0.00000 -0.00000 -0.00000 -3.13954 D103 3.13399 -0.00000 0.00000 -0.00000 -0.00000 3.13399 D104 -0.00420 -0.00000 0.00000 -0.00000 -0.00000 -0.00420 D105 0.00328 0.00000 0.00000 0.00000 0.00000 0.00328 D106 -3.14003 -0.00000 0.00000 -0.00000 -0.00000 -3.14003 D107 3.14146 0.00000 0.00000 0.00000 0.00000 3.14146 D108 -0.00185 0.00000 0.00000 0.00000 0.00000 -0.00185 D109 0.00090 0.00000 0.00000 0.00000 0.00000 0.00090 D110 3.14146 -0.00000 0.00000 -0.00000 -0.00000 3.14146 D111 -3.13897 0.00000 0.00000 0.00000 0.00000 -3.13897 D112 0.00159 -0.00000 0.00000 -0.00000 -0.00000 0.00159 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 0.000022 0.000004 NO Predicted change in Energy=-1.230758D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.698678 5.255595 7.297043 2 9 0 -1.098358 8.020896 3.889318 3 9 0 3.916394 9.708269 4.006317 4 8 0 3.114788 5.639109 4.848433 5 1 0 3.293414 5.419490 3.912387 6 7 0 5.245568 7.458525 0.932336 7 7 0 4.379144 6.034012 2.446594 8 7 0 4.970316 7.082081 3.068840 9 7 0 2.057559 7.509876 8.469818 10 7 0 -0.507763 9.397717 15.390445 11 6 0 4.568112 6.309411 1.168431 12 6 0 5.475839 7.918181 2.150782 13 6 0 4.955348 7.170354 4.518973 14 6 0 3.553395 6.928324 5.047688 15 6 0 2.441490 8.032679 4.942342 16 6 0 1.081358 7.560699 4.600127 17 6 0 0.135999 8.437698 4.212883 18 6 0 0.376385 9.857415 4.376442 19 6 0 1.664967 10.258640 4.339137 20 6 0 2.680467 9.398546 4.454193 21 6 0 3.101101 7.551018 6.299583 22 6 0 2.320486 6.882248 7.360417 23 6 0 1.044253 5.475797 8.866501 24 6 0 1.333890 6.725476 9.339875 25 6 0 0.939467 7.282816 10.648338 26 6 0 0.403391 6.470796 11.655535 27 6 0 0.027324 7.009773 12.875242 28 6 0 0.189721 8.380498 13.107018 29 6 0 0.730844 9.201253 12.111634 30 6 0 1.101368 8.651353 10.894476 31 6 0 -0.196016 8.943300 14.369938 32 1 0 4.204387 5.657441 0.387741 33 1 0 5.989684 8.831457 2.410294 34 1 0 0.851256 6.506419 4.679770 35 1 0 -0.454218 10.488473 4.687250 36 1 0 3.741246 8.326369 6.707726 37 1 0 0.481679 4.685452 9.341297 38 1 0 0.286165 5.404482 11.497229 39 1 0 -0.385539 6.374031 13.650069 40 1 0 0.857217 10.262465 12.293502 41 1 0 1.520964 9.280574 10.118816 42 1 0 5.341390 8.145036 4.803976 43 1 0 5.601840 6.391954 4.932244 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.204123 0.000000 3 F 5.964349 5.292320 0.000000 4 O 2.854496 4.933905 4.231996 0.000000 5 H 3.745123 5.104460 4.334807 0.977917 0.000000 6 N 7.612019 7.021781 4.034527 4.815217 4.104787 7 N 5.596221 6.002682 4.018338 2.742877 1.924837 8 N 5.649546 6.195431 2.981019 2.948237 2.507545 9 N 2.566316 5.585869 5.311407 4.210930 5.164032 10 N 9.355678 11.598291 12.217527 11.763674 12.728749 11 C 6.848655 6.514698 4.475552 4.012963 3.153745 12 C 6.916670 6.800965 3.013187 4.248065 3.756287 13 C 4.689337 6.145506 2.789848 2.416798 2.489075 14 C 3.361190 4.916741 2.990705 1.376282 1.906063 15 C 3.715991 3.693172 2.420555 2.488238 2.935190 16 C 3.601104 2.338417 3.605841 2.808737 3.154514 17 C 4.698914 1.342407 3.993545 4.136329 4.378259 18 C 5.608487 2.405194 3.562428 5.051310 5.331002 19 C 5.812126 3.584104 2.341495 4.868412 5.123605 20 C 5.119546 4.061591 1.350569 3.804922 4.062283 21 C 2.868918 4.864733 3.252307 2.400296 3.206104 22 C 1.742603 5.003354 4.667258 2.913138 3.869776 23 C 1.714631 5.986707 7.055806 4.523125 5.441061 24 C 2.542987 6.107578 6.634245 4.952256 5.916329 25 C 3.989637 7.098017 7.672115 6.408798 7.374692 26 C 4.706477 8.060533 9.018479 7.374281 8.331496 27 C 6.081683 9.112429 10.053088 8.708663 9.671045 28 C 6.767406 9.314207 9.923398 9.180167 10.146020 29 C 6.299620 8.505628 8.723586 8.433632 9.385955 30 C 4.982918 7.369431 7.515861 7.048554 7.999973 31 C 8.198468 10.559756 11.175944 10.608400 11.573838 32 H 7.360605 6.779828 5.439323 4.591877 3.648235 33 H 7.421580 7.285936 2.759460 4.939700 4.600835 34 H 3.022053 2.592191 4.483353 2.429866 2.781084 35 H 6.231292 2.672181 4.491618 6.023298 6.351358 36 H 3.734841 5.608789 3.039397 3.327279 4.057637 37 H 2.446451 6.583751 8.092463 5.294200 6.157737 38 H 4.433838 8.163507 9.370961 7.229291 8.159265 39 H 6.779070 9.924340 11.073649 9.500589 10.453147 40 H 7.123300 8.915112 8.851166 9.049923 9.981611 41 H 4.918784 6.874175 6.579031 6.601324 7.521257 42 H 5.275757 6.505564 2.260657 3.352522 3.523881 43 H 4.703006 6.973794 3.833538 2.599851 2.704556 6 7 8 9 10 6 N 0.000000 7 N 2.252311 0.000000 8 N 2.186807 1.354668 0.000000 9 N 8.184112 6.621719 6.151238 0.000000 10 N 15.681142 14.238668 13.681866 7.618392 0.000000 11 C 1.354677 1.321080 2.090536 7.813722 15.413235 12 C 1.322467 2.200077 1.340690 7.195942 14.604150 13 C 3.609881 2.432702 1.452894 4.911378 12.369140 14 C 4.481148 2.871819 2.438677 3.779776 11.382598 15 C 4.926729 3.738707 3.287644 3.586616 10.941859 16 C 5.550115 4.224200 4.206888 3.991248 11.060330 17 C 6.150485 5.186691 5.149480 4.761801 11.237169 18 C 6.428490 5.862150 5.524174 5.009293 11.058992 19 C 5.680462 5.366186 4.757048 4.977184 11.295722 20 C 4.769371 4.270368 3.539579 4.481109 11.391507 21 C 5.780539 4.333616 3.761856 2.408442 9.953792 22 C 7.085791 5.394741 5.047689 1.301468 8.877383 23 C 9.194196 7.255916 7.183800 2.306864 7.768659 24 C 9.301897 7.567629 7.257866 1.376944 6.866001 25 C 10.628926 8.981063 8.587014 2.459193 5.390257 26 C 11.807171 10.040019 9.744834 3.736944 4.831835 27 C 13.040877 11.342273 10.981981 4.876445 3.509251 28 C 13.214936 11.691959 11.193971 5.074488 2.595237 29 C 12.181812 10.805300 10.209610 4.228919 3.510462 30 C 10.855481 9.431914 8.869720 2.845388 4.833229 31 C 14.573419 13.098175 12.564630 6.476474 1.159791 32 H 2.150476 2.100290 3.131220 8.565066 16.164007 33 H 2.150119 3.228136 2.129111 7.343434 14.526589 34 H 5.853183 4.201932 4.460172 4.102019 11.176990 35 H 7.467766 6.944361 6.606687 5.430367 10.758764 36 H 6.030860 4.880478 4.037369 2.570298 9.725815 37 H 10.054611 8.034039 8.076844 3.349663 7.731535 38 H 11.850390 9.953029 9.787407 4.090933 5.633239 39 H 13.950850 12.179313 11.880611 5.838995 3.490920 40 H 12.497832 11.280310 10.588995 4.861906 3.493138 41 H 10.078887 8.807516 8.150678 2.478406 5.649737 42 H 3.933202 3.307506 2.068397 4.962396 12.159569 43 H 4.154970 2.793129 2.085036 5.130898 12.479416 11 12 13 14 15 11 C 0.000000 12 C 2.092157 0.000000 13 C 3.480992 2.537418 0.000000 14 C 4.057257 3.614924 1.517758 0.000000 15 C 4.662036 4.124705 2.691157 1.570679 0.000000 16 C 5.049724 5.043664 3.894451 2.590593 1.479809 17 C 5.782898 5.747699 4.992592 3.828016 2.451824 18 C 6.360050 5.892250 5.311074 4.373046 2.813283 19 C 5.837639 4.978895 4.516244 3.893483 2.433464 20 C 4.888986 3.912964 3.184984 2.686306 1.470031 21 C 5.479272 4.794449 2.598789 1.469544 1.584042 22 C 6.612160 6.178164 3.885782 2.621241 2.680526 23 C 8.507219 8.408632 6.088447 4.794681 4.887631 24 C 8.798056 8.382204 6.045987 4.836343 4.719518 25 C 10.197216 9.653539 7.328646 6.190764 5.947836 26 C 11.284959 10.870372 8.493539 7.334542 7.187509 27 C 12.576116 12.063398 9.702496 8.585477 8.354965 28 C 12.883694 12.173574 9.895967 8.853018 8.476637 29 C 11.951614 11.107647 8.922975 7.939291 7.462615 30 C 10.587679 9.804373 7.595627 6.570099 6.132420 31 C 14.279848 13.510314 11.257060 10.248052 9.831848 32 H 1.080203 3.136216 4.463174 4.873811 5.430833 33 H 3.150208 1.079563 2.876742 4.063653 4.431591 34 H 5.116965 5.456704 4.160557 2.759514 2.219743 35 H 7.420946 6.943028 6.348357 5.372666 3.805407 36 H 5.952782 4.892972 2.757001 2.178427 2.211832 37 H 9.280728 9.332507 7.031590 5.735938 5.864775 38 H 11.217755 10.982143 8.579955 7.388739 7.383724 39 H 13.428854 12.998990 10.608304 9.477521 9.304177 40 H 12.375968 11.388684 9.316605 8.419483 7.843559 41 H 9.910717 8.999262 6.899729 5.948125 5.403748 42 H 4.145439 2.666267 1.086398 2.176399 2.905373 43 H 3.904062 3.175182 1.093001 2.120648 3.560884 16 17 18 19 20 16 C 0.000000 17 C 1.346399 0.000000 18 C 2.412867 1.449184 0.000000 19 C 2.772652 2.381074 1.350117 0.000000 20 C 2.440517 2.730526 2.350616 1.335754 0.000000 21 C 2.639623 3.732607 4.054876 3.638275 2.644950 22 C 3.100796 4.135019 4.640609 4.577975 3.861021 23 C 4.748699 5.590523 6.309141 6.614975 6.126469 24 C 4.819396 5.536488 5.946555 6.131903 5.729612 25 C 6.056253 6.587442 6.803110 7.013408 6.773096 26 C 7.171214 7.702810 8.028394 8.334807 8.100378 27 C 8.360146 8.779935 8.969979 9.279122 9.146555 28 C 8.592688 8.894482 8.856585 9.087327 9.061547 29 C 7.696559 7.957835 7.771061 7.899516 7.904199 30 C 6.388173 6.754352 6.668205 6.772996 6.673012 31 C 9.949496 10.175050 10.051528 10.286415 10.334573 32 H 5.578520 6.238054 6.942846 6.575197 5.731860 33 H 5.522849 6.137590 6.035516 4.945752 3.930653 34 H 1.082034 2.111733 3.398042 3.854519 3.429474 35 H 3.307181 2.186106 1.088457 2.159849 3.326936 36 H 3.478969 4.385709 4.370501 3.695243 2.711684 37 H 5.577217 6.363920 7.170082 7.581701 7.136645 38 H 7.269912 7.892063 8.398950 8.757980 8.443316 39 H 9.244534 9.674255 9.935524 10.295057 10.154418 40 H 8.157070 8.315428 7.941984 7.995273 8.094774 41 H 5.797167 6.124428 5.883678 5.863620 5.783279 42 H 4.304750 5.247012 5.269373 4.266085 2.962119 43 H 4.680921 5.880304 6.294737 5.549956 4.219307 21 22 23 24 25 21 C 0.000000 22 C 1.477153 0.000000 23 C 3.889246 2.423874 0.000000 24 C 3.612191 2.217251 1.367359 0.000000 25 C 4.863770 3.588606 2.539929 1.475897 0.000000 26 C 6.093500 4.721502 3.029759 2.508580 1.400429 27 C 7.278760 5.973956 4.411035 3.779784 2.421913 28 C 7.450191 6.309385 5.210518 4.270784 2.795020 29 C 6.490095 5.520762 4.950570 3.765075 2.421810 30 C 5.130566 4.135886 3.768302 2.485931 1.399889 31 C 8.828367 7.727490 6.621908 5.706215 4.230466 32 H 6.304978 7.325807 9.050348 9.461561 10.889508 33 H 5.010989 6.462674 8.797748 8.609916 9.786131 34 H 2.962564 3.079895 4.316034 4.690149 6.019500 35 H 4.885546 5.277278 6.696154 6.245350 6.910367 36 H 1.085143 2.128391 4.478822 3.909786 4.946452 37 H 4.932024 3.482960 1.080076 2.210874 2.943505 38 H 6.288641 4.841019 2.738706 2.738053 2.162304 39 H 8.220195 6.865899 5.072835 4.653786 3.404691 40 H 6.950829 6.156488 5.889950 4.632647 3.404650 41 H 4.480484 3.741652 4.033841 2.677736 2.146991 42 H 2.758367 4.154020 6.488015 6.216878 7.367286 43 H 3.076807 4.111410 6.090101 6.144415 7.430012 26 27 28 29 30 26 C 0.000000 27 C 1.385499 0.000000 28 C 2.408199 1.399635 0.000000 29 C 2.787589 2.425000 1.399015 0.000000 30 C 2.412719 2.787793 2.408279 1.386057 0.000000 31 C 3.720289 2.454083 1.435446 2.454699 3.721193 32 H 11.919408 13.236855 13.612957 12.730820 11.357099 33 H 11.056848 12.181273 12.176324 11.041203 9.793335 34 H 6.990218 8.252151 8.658425 7.906278 6.579200 35 H 8.089142 8.909347 8.703489 7.627764 6.657666 36 H 6.250219 7.318804 7.318962 6.247413 4.960186 37 H 2.923915 4.254136 5.283868 5.303707 4.304038 38 H 1.084356 2.131403 3.384877 3.871783 3.401476 39 H 2.147077 1.083965 2.156788 3.406799 3.871741 40 H 3.871655 3.406926 2.156191 1.084074 2.147689 41 H 3.391951 3.871096 3.392890 2.145205 1.083341 42 H 8.609923 9.730028 9.774234 8.704860 7.438301 43 H 8.498984 9.723587 10.003613 9.119342 7.804315 31 32 33 34 35 31 C 0.000000 32 H 15.022058 0.000000 33 H 13.465084 4.165620 0.000000 34 H 10.046618 5.512327 6.079455 0.000000 35 H 9.808603 7.970398 7.032361 4.190594 0.000000 36 H 8.636674 6.876037 4.876322 3.972010 5.134096 37 H 6.623879 9.745228 9.775801 5.018201 7.497407 38 H 4.583469 11.782918 11.262623 6.929022 8.530589 39 H 2.674934 14.052411 13.153515 9.056128 9.862326 40 H 2.676020 13.196853 11.227992 8.489808 7.721789 41 H 4.597153 10.724815 8.921462 6.142285 5.904428 42 H 11.081864 5.194616 2.573165 4.781401 6.252551 43 H 11.366379 4.810914 3.530132 4.758665 7.315554 36 37 38 39 40 36 H 0.000000 37 H 5.551283 0.000000 38 H 6.588956 2.281068 0.000000 39 H 8.308917 4.708384 2.454777 0.000000 40 H 6.577765 6.321362 4.955820 4.301701 0.000000 41 H 4.180394 4.774913 4.295211 4.955047 2.476678 42 H 2.493512 7.494851 8.824147 10.685856 8.982445 43 H 3.218090 6.969071 8.504735 10.575892 9.574989 41 42 43 41 H 0.000000 42 H 6.643238 0.000000 43 H 7.204040 1.776959 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3249926 0.0642614 0.0618947 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.0091415497 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2862.9750204603 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ 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-94797.chk" B after Tr= 0.000007 -0.000007 0.000005 Rot= 1.000000 0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36561243. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 1314. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 2019 737. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1314. Iteration 1 A^-1*A deviation from orthogonality is 1.79D-15 for 2859 2709. Error on total polarization charges = 0.00838 SCF Done: E(RwB97XD) = -1754.31092692 A.U. after 3 cycles NFock= 3 Conv=0.80D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001712 -0.000000127 0.000000059 2 9 -0.000000246 -0.000002453 -0.000000262 3 9 -0.000001423 0.000001080 0.000000088 4 8 0.000001337 0.000000555 0.000000365 5 1 0.000001677 0.000000671 0.000000059 6 7 -0.000000006 0.000001861 0.000000330 7 7 0.000001584 0.000001111 0.000000148 8 7 0.000000385 0.000001832 0.000000235 9 7 0.000000154 -0.000000065 -0.000000109 10 7 -0.000001597 -0.000001404 -0.000000124 11 6 0.000001206 0.000001415 -0.000000012 12 6 0.000000157 0.000002049 0.000000044 13 6 0.000000377 0.000001785 0.000000103 14 6 0.000000820 0.000000998 0.000000130 15 6 -0.000000641 0.000000068 -0.000000043 16 6 0.000000296 -0.000000963 0.000000085 17 6 -0.000000382 -0.000001443 -0.000000030 18 6 -0.000001635 -0.000001686 -0.000000279 19 6 -0.000001639 -0.000000268 -0.000000280 20 6 -0.000000927 0.000000068 0.000000031 21 6 -0.000000158 0.000000562 0.000000018 22 6 0.000000490 0.000000136 0.000000011 23 6 0.000001228 -0.000000752 0.000000077 24 6 0.000000537 -0.000000414 0.000000016 25 6 0.000000036 -0.000000709 -0.000000023 26 6 0.000000482 -0.000000968 0.000000128 27 6 0.000000180 -0.000001025 -0.000000109 28 6 -0.000000836 -0.000000926 0.000000066 29 6 -0.000001386 -0.000000911 -0.000000030 30 6 -0.000000900 -0.000000329 -0.000000026 31 6 -0.000001176 -0.000001389 -0.000000603 32 1 0.000001632 0.000001052 0.000000199 33 1 -0.000000700 0.000002456 0.000000077 34 1 0.000000839 -0.000000934 0.000000038 35 1 -0.000001968 -0.000001873 -0.000000376 36 1 -0.000000536 0.000001085 -0.000000027 37 1 0.000001896 -0.000001061 0.000000115 38 1 0.000001308 -0.000001085 0.000000003 39 1 0.000000556 -0.000001414 -0.000000072 40 1 -0.000002052 -0.000000640 -0.000000209 41 1 -0.000001289 -0.000000287 -0.000000123 42 1 -0.000000295 0.000002067 0.000000096 43 1 0.000000904 0.000002276 0.000000217 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002456 RMS 0.000000970 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 0.000000102 Search for a local minimum. Step number 159 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 159 DE= -1.18D-11 DEPred=-1.23D-11 R= 9.61D-01 Trust test= 9.61D-01 RLast= 9.52D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 ITU= 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 ITU= -1 -1 0 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 0 0 0 -1 -1 ITU= 0 -1 -1 0 -1 0 -1 -1 -1 -1 0 0 0 -1 -1 0 -1 -1 0 0 ITU= -1 -1 0 -1 -1 -1 0 0 -1 0 -1 -1 0 0 0 -1 0 -1 0 -1 Eigenvalues --- 0.00221 0.00268 0.00364 0.00982 0.01164 Eigenvalues --- 0.01276 0.01558 0.01590 0.01688 0.01818 Eigenvalues --- 0.01867 0.01975 0.01990 0.02057 0.02102 Eigenvalues --- 0.02117 0.02144 0.02158 0.02165 0.02198 Eigenvalues --- 0.02212 0.02226 0.02257 0.02274 0.02391 Eigenvalues --- 0.02466 0.02530 0.02553 0.02601 0.02808 Eigenvalues --- 0.03241 0.03550 0.05079 0.05411 0.05500 Eigenvalues --- 0.05827 0.06322 0.06630 0.07126 0.07309 Eigenvalues --- 0.07927 0.08263 0.09242 0.10426 0.12347 Eigenvalues --- 0.13162 0.15153 0.15855 0.15914 0.15969 Eigenvalues --- 0.15994 0.16002 0.16010 0.16038 0.16131 Eigenvalues --- 0.16734 0.17801 0.19288 0.20636 0.20838 Eigenvalues --- 0.22017 0.22683 0.22863 0.22987 0.23846 Eigenvalues --- 0.24036 0.24290 0.24661 0.24779 0.25018 Eigenvalues --- 0.25125 0.25535 0.25858 0.26033 0.28261 Eigenvalues --- 0.29539 0.30095 0.30459 0.30981 0.32474 Eigenvalues --- 0.33237 0.34041 0.34414 0.34843 0.35014 Eigenvalues --- 0.35158 0.35204 0.35291 0.35391 0.35418 Eigenvalues --- 0.35447 0.35474 0.35625 0.35705 0.35792 Eigenvalues --- 0.36005 0.36223 0.36906 0.40672 0.42211 Eigenvalues --- 0.42425 0.42616 0.44231 0.45842 0.46643 Eigenvalues --- 0.46832 0.47933 0.48364 0.49100 0.50498 Eigenvalues --- 0.51287 0.51421 0.52036 0.52742 0.53523 Eigenvalues --- 0.55032 0.56215 0.56862 0.58200 0.61259 Eigenvalues --- 0.64732 0.68179 1.28582 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 159 158 157 156 155 154 153 152 151 150 RFO step: Lambda=-2.67877526D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.20686 0.79314 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002301 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29304 -0.00000 -0.00000 -0.00000 -0.00000 3.29304 R2 3.24018 0.00000 0.00000 0.00000 0.00000 3.24018 R3 2.53678 0.00000 0.00000 -0.00000 0.00000 2.53678 R4 2.55221 -0.00000 0.00000 -0.00000 0.00000 2.55221 R5 1.84800 0.00000 0.00000 -0.00000 0.00000 1.84800 R6 2.60080 -0.00000 -0.00000 0.00000 -0.00000 2.60080 R7 2.55997 -0.00000 -0.00000 -0.00000 -0.00000 2.55997 R8 2.49910 -0.00000 -0.00000 0.00000 -0.00000 2.49910 R9 2.55995 0.00000 0.00000 -0.00000 0.00000 2.55995 R10 2.49648 0.00000 0.00000 0.00000 0.00000 2.49648 R11 2.53354 0.00000 0.00000 -0.00000 0.00000 2.53354 R12 2.74557 0.00000 -0.00000 0.00000 -0.00000 2.74557 R13 2.45942 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-0.00000 -0.00000 0.02182 D91 0.00885 -0.00000 -0.00000 -0.00000 -0.00000 0.00885 D92 -3.12023 0.00000 -0.00000 -0.00000 -0.00000 -3.12024 D93 3.13425 0.00000 0.00000 -0.00000 0.00000 3.13425 D94 -0.00632 0.00000 0.00000 -0.00000 0.00000 -0.00632 D95 -0.00689 0.00000 0.00000 0.00000 0.00000 -0.00689 D96 3.13573 -0.00000 0.00000 0.00000 0.00000 3.13573 D97 -0.00478 -0.00000 0.00000 -0.00000 0.00000 -0.00478 D98 -3.14010 0.00000 0.00000 -0.00000 -0.00000 -3.14010 D99 3.12451 -0.00000 0.00000 0.00000 0.00000 3.12451 D100 -0.01082 -0.00000 0.00000 0.00000 0.00000 -0.01082 D101 -0.00135 0.00000 0.00000 0.00000 0.00000 -0.00135 D102 -3.13954 0.00000 0.00000 -0.00000 0.00000 -3.13954 D103 3.13399 -0.00000 0.00000 0.00000 0.00000 3.13399 D104 -0.00420 0.00000 0.00000 0.00000 0.00000 -0.00420 D105 0.00328 -0.00000 -0.00000 0.00000 -0.00000 0.00328 D106 -3.14003 0.00000 0.00000 -0.00000 -0.00000 -3.14003 D107 3.14146 -0.00000 -0.00000 0.00000 -0.00000 3.14146 D108 -0.00185 -0.00000 -0.00000 0.00000 -0.00000 -0.00185 D109 0.00090 -0.00000 -0.00000 -0.00000 -0.00000 0.00090 D110 3.14146 0.00000 0.00000 -0.00000 0.00000 3.14146 D111 -3.13897 -0.00000 -0.00000 -0.00000 -0.00000 -3.13897 D112 0.00159 0.00000 0.00000 -0.00000 -0.00000 0.00159 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 0.000023 0.000004 NO Predicted change in Energy=-5.988763D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.698651 5.255607 7.297036 2 9 0 -1.098351 8.020874 3.889263 3 9 0 3.916394 9.708275 4.006335 4 8 0 3.114790 5.639112 4.848441 5 1 0 3.293423 5.419489 3.912397 6 7 0 5.245566 7.458530 0.932347 7 7 0 4.379160 6.034008 2.446606 8 7 0 4.970320 7.082085 3.068852 9 7 0 2.057552 7.509879 8.469821 10 7 0 -0.507724 9.397704 15.390469 11 6 0 4.568124 6.309409 1.168443 12 6 0 5.475832 7.918191 2.150792 13 6 0 4.955346 7.170360 4.518984 14 6 0 3.553391 6.928329 5.047693 15 6 0 2.441482 8.032680 4.942336 16 6 0 1.081357 7.560693 4.600108 17 6 0 0.136000 8.437684 4.212842 18 6 0 0.376377 9.857403 4.376393 19 6 0 1.664957 10.258636 4.339107 20 6 0 2.680459 9.398546 4.454186 21 6 0 3.101087 7.551026 6.299583 22 6 0 2.320472 6.882256 7.360416 23 6 0 1.044231 5.475807 8.866496 24 6 0 1.333880 6.725481 9.339876 25 6 0 0.939466 7.282817 10.648343 26 6 0 0.403378 6.470797 11.655535 27 6 0 0.027322 7.009771 12.875247 28 6 0 0.189740 8.380491 13.107033 29 6 0 0.730875 9.201247 12.111655 30 6 0 1.101389 8.651350 10.894492 31 6 0 -0.195986 8.943290 14.369958 32 1 0 4.204406 5.657433 0.387754 33 1 0 5.989667 8.831473 2.410303 34 1 0 0.851258 6.506412 4.679756 35 1 0 -0.454235 10.488460 4.687180 36 1 0 3.741226 8.326381 6.707726 37 1 0 0.481653 4.685464 9.341290 38 1 0 0.286135 5.404487 11.497221 39 1 0 -0.385551 6.374030 13.650069 40 1 0 0.857265 10.262454 12.293531 41 1 0 1.520994 9.280570 10.118836 42 1 0 5.341386 8.145043 4.803988 43 1 0 5.601838 6.391962 4.932259 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.204118 0.000000 3 F 5.964340 5.292324 0.000000 4 O 2.854496 4.933900 4.231997 0.000000 5 H 3.745122 5.104451 4.334812 0.977917 0.000000 6 N 7.612014 7.021743 4.034533 4.815214 4.104784 7 N 5.596223 6.002668 4.018351 2.742879 1.924838 8 N 5.649547 6.195414 2.981024 2.948237 2.507543 9 N 2.566316 5.585907 5.311398 4.210929 5.164032 10 N 9.355678 11.598373 12.217520 11.763672 12.728749 11 C 6.848652 6.514669 4.475564 4.012961 3.153744 12 C 6.916667 6.800934 3.013186 4.248062 3.756284 13 C 4.689341 6.145500 2.789846 2.416798 2.489073 14 C 3.361191 4.916739 2.990702 1.376282 1.906063 15 C 3.715985 3.693172 2.420554 2.488238 2.935191 16 C 3.601096 2.338417 3.605844 2.808734 3.154510 17 C 4.698909 1.342407 3.993548 4.136325 4.378252 18 C 5.608484 2.405194 3.562429 5.051308 5.330997 19 C 5.812123 3.584105 2.341495 4.868412 5.123604 20 C 5.119540 4.061591 1.350569 3.804921 4.062284 21 C 2.868918 4.864738 3.252297 2.400295 3.206103 22 C 1.742603 5.003370 4.667249 2.913137 3.869775 23 C 1.714631 5.986725 7.055797 4.523125 5.441061 24 C 2.542987 6.107616 6.634236 4.952255 5.916329 25 C 3.989637 7.098070 7.672107 6.408796 7.374692 26 C 4.706477 8.060578 9.018470 7.374279 8.331494 27 C 6.081683 9.112485 10.053079 8.708661 9.671044 28 C 6.767406 9.314279 9.923390 9.180165 10.146020 29 C 6.299620 8.505709 8.723579 8.433631 9.385956 30 C 4.982918 7.369504 7.515853 7.048553 7.999974 31 C 8.198468 10.559834 11.175936 10.608399 11.573838 32 H 7.360602 6.779797 5.439338 4.591876 3.648234 33 H 7.421577 7.285904 2.759450 4.939697 4.600831 34 H 3.022043 2.592190 4.483356 2.429864 2.781081 35 H 6.231293 2.672179 4.491618 6.023298 6.351354 36 H 3.734843 5.608794 3.039380 3.327278 4.057636 37 H 2.446450 6.583766 8.092455 5.294200 6.157737 38 H 4.433837 8.163535 9.370952 7.229288 8.159262 39 H 6.779070 9.924390 11.073641 9.500587 10.453146 40 H 7.123301 8.915203 8.851159 9.049922 9.981613 41 H 4.918785 6.874255 6.579023 6.601324 7.521259 42 H 5.275762 6.505563 2.260652 3.352522 3.523880 43 H 4.703015 6.973789 3.833535 2.599849 2.704552 6 7 8 9 10 6 N 0.000000 7 N 2.252311 0.000000 8 N 2.186807 1.354668 0.000000 9 N 8.184106 6.621720 6.151235 0.000000 10 N 15.681137 14.238668 13.681861 7.618392 0.000000 11 C 1.354677 1.321081 2.090537 7.813720 15.413236 12 C 1.322467 2.200077 1.340690 7.195936 14.604142 13 C 3.609881 2.432702 1.452894 4.911374 12.369130 14 C 4.481143 2.871821 2.438676 3.779775 11.382596 15 C 4.926719 3.738710 3.287643 3.586624 10.941873 16 C 5.550095 4.224197 4.206880 3.991268 11.060366 17 C 6.150453 5.186681 5.149467 4.761833 11.237231 18 C 6.428456 5.862141 5.524161 5.009328 11.059061 19 C 5.680437 5.366184 4.757041 4.977207 11.295767 20 C 4.769359 4.270372 3.539577 4.481116 11.391524 21 C 5.780534 4.333618 3.761856 2.408442 9.953791 22 C 7.085785 5.394743 5.047688 1.301468 8.877383 23 C 9.194191 7.255917 7.183800 2.306864 7.768659 24 C 9.301892 7.567630 7.257865 1.376944 6.866000 25 C 10.628921 8.981064 8.587011 2.459193 5.390256 26 C 11.807166 10.040020 9.744832 3.736944 4.831834 27 C 13.040871 11.342273 10.981978 4.876445 3.509251 28 C 13.214931 11.691960 11.193967 5.074488 2.595237 29 C 12.181807 10.805302 10.209605 4.228918 3.510462 30 C 10.855476 9.431916 8.869716 2.845388 4.833229 31 C 14.573414 13.098175 12.564625 6.476474 1.159791 32 H 2.150476 2.100290 3.131220 8.565066 16.164011 33 H 2.150119 3.228136 2.129111 7.343426 14.526577 34 H 5.853166 4.201930 4.460166 4.102035 11.177020 35 H 7.467730 6.944352 6.606676 5.430413 10.758857 36 H 6.030855 4.880479 4.037369 2.570294 9.725808 37 H 10.054606 8.034040 8.076844 3.349663 7.731536 38 H 11.850385 9.953028 9.787406 4.090934 5.633239 39 H 13.950845 12.179313 11.880608 5.838996 3.490920 40 H 12.497828 11.280312 10.588989 4.861905 3.493138 41 H 10.078882 8.807519 8.150673 2.478405 5.649737 42 H 3.933203 3.307506 2.068397 4.962392 12.159558 43 H 4.154972 2.793124 2.085035 5.130892 12.479399 11 12 13 14 15 11 C 0.000000 12 C 2.092157 0.000000 13 C 3.480992 2.537418 0.000000 14 C 4.057256 3.614919 1.517758 0.000000 15 C 4.662032 4.124695 2.691159 1.570680 0.000000 16 C 5.049711 5.043646 3.894449 2.590593 1.479808 17 C 5.782876 5.747672 4.992588 3.828015 2.451823 18 C 6.360027 5.892223 5.311072 4.373047 2.813283 19 C 5.837626 4.978873 4.516244 3.893485 2.433465 20 C 4.888983 3.912952 3.184984 2.686306 1.470031 21 C 5.479270 4.794444 2.598791 1.469544 1.584042 22 C 6.612157 6.178159 3.885782 2.621241 2.680528 23 C 8.507217 8.408628 6.088448 4.794681 4.887632 24 C 8.798054 8.382198 6.045985 4.836342 4.719523 25 C 10.197215 9.653533 7.328641 6.190763 5.947845 26 C 11.284957 10.870367 8.493536 7.334541 7.187515 27 C 12.576114 12.063392 9.702491 8.585476 8.354973 28 C 12.883694 12.173567 9.895959 8.853016 8.476650 29 C 11.951615 11.107639 8.922965 7.939289 7.462630 30 C 10.587680 9.804365 7.595618 6.570097 6.132435 31 C 14.279848 13.510306 11.257051 10.248050 9.831861 32 H 1.080203 3.136216 4.463174 4.873810 5.430831 33 H 3.150208 1.079563 2.876743 4.063647 4.431578 34 H 5.116954 5.456690 4.160555 2.759514 2.219742 35 H 7.420921 6.943000 6.348358 5.372669 3.805408 36 H 5.952781 4.892967 2.757003 2.178427 2.211831 37 H 9.280726 9.332503 7.031591 5.735939 5.864775 38 H 11.217752 10.982140 8.579955 7.388739 7.383727 39 H 13.428851 12.998985 10.608300 9.477520 9.304184 40 H 12.375970 11.388674 9.316593 8.419481 7.843577 41 H 9.910719 8.999253 6.899718 5.948124 5.403765 42 H 4.145440 2.666268 1.086398 2.176399 2.905377 43 H 3.904061 3.175187 1.093001 2.120648 3.560886 16 17 18 19 20 16 C 0.000000 17 C 1.346399 0.000000 18 C 2.412866 1.449183 0.000000 19 C 2.772654 2.381075 1.350117 0.000000 20 C 2.440517 2.730526 2.350615 1.335754 0.000000 21 C 2.639625 3.732612 4.054883 3.638281 2.644948 22 C 3.100804 4.135033 4.640625 4.577985 3.861021 23 C 4.748705 5.590537 6.309155 6.614984 6.126468 24 C 4.819413 5.536518 5.946588 6.131923 5.729617 25 C 6.056278 6.587485 6.803155 7.013437 6.773105 26 C 7.171232 7.702844 8.028433 8.334832 8.100385 27 C 8.360169 8.779977 8.970026 9.279152 9.146565 28 C 8.592720 8.894537 8.856646 9.087366 9.061561 29 C 7.696596 7.957898 7.771132 7.899562 7.904217 30 C 6.388208 6.754411 6.668269 6.773038 6.673028 31 C 9.949530 10.175109 10.051594 10.286458 10.334589 32 H 5.578509 6.238031 6.942823 6.575185 5.731859 33 H 5.522829 6.137560 6.035484 4.945725 3.930635 34 H 1.082034 2.111733 3.398041 3.854521 3.429475 35 H 3.307181 2.186105 1.088457 2.159849 3.326936 36 H 3.478971 4.385715 4.370509 3.695248 2.711680 37 H 5.577221 6.363931 7.170094 7.581708 7.136644 38 H 7.269922 7.892084 8.398975 8.757996 8.443319 39 H 9.244554 9.674292 9.935566 10.295084 10.154426 40 H 8.157113 8.315500 7.942065 7.995327 8.094796 41 H 5.797208 6.124494 5.883752 5.863669 5.783299 42 H 4.304751 5.247013 5.269376 4.266089 2.962122 43 H 4.680919 5.880300 6.294737 5.549957 4.219308 21 22 23 24 25 21 C 0.000000 22 C 1.477153 0.000000 23 C 3.889246 2.423874 0.000000 24 C 3.612191 2.217251 1.367359 0.000000 25 C 4.863770 3.588606 2.539929 1.475897 0.000000 26 C 6.093501 4.721503 3.029758 2.508580 1.400429 27 C 7.278760 5.973956 4.411035 3.779784 2.421913 28 C 7.450191 6.309385 5.210518 4.270784 2.795020 29 C 6.490094 5.520761 4.950571 3.765075 2.421810 30 C 5.130565 4.135885 3.768303 2.485931 1.399889 31 C 8.828366 7.727490 6.621908 5.706215 4.230465 32 H 6.304976 7.325805 9.050346 9.461561 10.889509 33 H 5.010982 6.462667 8.797743 8.609909 9.786122 34 H 2.962565 3.079901 4.316038 4.690163 6.019520 35 H 4.885558 5.277300 6.696176 6.245393 6.910428 36 H 1.085143 2.128390 4.478822 3.909783 4.946448 37 H 4.932024 3.482960 1.080076 2.210874 2.943506 38 H 6.288642 4.841020 2.738705 2.738053 2.162304 39 H 8.220195 6.865900 5.072834 4.653786 3.404691 40 H 6.950828 6.156488 5.889951 4.632647 3.404650 41 H 4.480482 3.741652 4.033842 2.677736 2.146991 42 H 2.758370 4.154021 6.488016 6.216876 7.367281 43 H 3.076810 4.111411 6.090103 6.144411 7.430004 26 27 28 29 30 26 C 0.000000 27 C 1.385499 0.000000 28 C 2.408199 1.399635 0.000000 29 C 2.787589 2.425000 1.399015 0.000000 30 C 2.412719 2.787793 2.408279 1.386057 0.000000 31 C 3.720289 2.454083 1.435446 2.454699 3.721193 32 H 11.919407 13.236855 13.612959 12.730824 11.357103 33 H 11.056841 12.181265 12.176313 11.041189 9.793323 34 H 6.990233 8.252170 8.658452 7.906311 6.579230 35 H 8.089195 8.909411 8.703572 7.627859 6.657751 36 H 6.250218 7.318801 7.318956 6.247403 4.960176 37 H 2.923914 4.254136 5.283868 5.303709 4.304040 38 H 1.084356 2.131403 3.384877 3.871783 3.401476 39 H 2.147077 1.083965 2.156788 3.406799 3.871741 40 H 3.871655 3.406926 2.156191 1.084074 2.147689 41 H 3.391951 3.871096 3.392890 2.145205 1.083341 42 H 8.609920 9.730023 9.774225 8.704848 7.438291 43 H 8.498979 9.723578 10.003599 9.119325 7.804300 31 32 33 34 35 31 C 0.000000 32 H 15.022062 0.000000 33 H 13.465072 4.165620 0.000000 34 H 10.046647 5.512318 6.079439 0.000000 35 H 9.808691 7.970372 7.032329 4.190594 0.000000 36 H 8.636667 6.876036 4.876316 3.972011 5.134110 37 H 6.623879 9.745226 9.775797 5.018203 7.497426 38 H 4.583469 11.782915 11.262619 6.929028 8.530626 39 H 2.674934 14.052409 13.153508 9.056143 9.862384 40 H 2.676019 13.196860 11.227977 8.489845 7.721896 41 H 4.597153 10.724821 8.921447 6.142320 5.904525 42 H 11.081854 5.194617 2.573165 4.781402 6.252557 43 H 11.366363 4.810912 3.530140 4.758662 7.315557 36 37 38 39 40 36 H 0.000000 37 H 5.551284 0.000000 38 H 6.588958 2.281065 0.000000 39 H 8.308916 4.708383 2.454777 0.000000 40 H 6.577753 6.321364 4.955820 4.301701 0.000000 41 H 4.180380 4.774915 4.295211 4.955047 2.476677 42 H 2.493515 7.494853 8.824148 10.685853 8.982430 43 H 3.218096 6.969074 8.504736 10.575886 9.574969 41 42 43 41 H 0.000000 42 H 6.643225 0.000000 43 H 7.204022 1.776959 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3249919 0.0642612 0.0618947 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.0086258260 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2862.9745047490 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ 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-94797.chk" B after Tr= -0.000008 0.000004 -0.000003 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36561243. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 401. Iteration 1 A*A^-1 deviation from orthogonality is 3.53D-15 for 2428 2273. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1760. Iteration 1 A^-1*A deviation from orthogonality is 2.82D-15 for 2500 1753. Error on total polarization charges = 0.00838 SCF Done: E(RwB97XD) = -1754.31092692 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 0.000001652 -0.000000305 0.000000128 2 9 -0.000000105 -0.000002428 -0.000000156 3 9 -0.000001334 0.000001062 -0.000000042 4 8 0.000001418 0.000000549 0.000000230 5 1 0.000001640 0.000000636 0.000000118 6 7 0.000000278 0.000001826 0.000000184 7 7 0.000001354 0.000001266 0.000000153 8 7 0.000000444 0.000001780 0.000000148 9 7 -0.000000013 0.000000030 0.000000060 10 7 -0.000001648 -0.000001404 -0.000000220 11 6 0.000001122 0.000001383 0.000000133 12 6 0.000000081 0.000002024 0.000000114 13 6 0.000000323 0.000001802 0.000000174 14 6 0.000000621 0.000000930 0.000000078 15 6 -0.000000141 0.000000037 0.000000068 16 6 0.000000077 -0.000000902 -0.000000071 17 6 -0.000000585 -0.000001465 -0.000000160 18 6 -0.000001327 -0.000001348 -0.000000200 19 6 -0.000001857 -0.000000679 -0.000000142 20 6 -0.000001233 0.000000407 -0.000000109 21 6 0.000000029 0.000000621 -0.000000044 22 6 0.000000444 0.000000099 0.000000021 23 6 0.000001351 -0.000000644 0.000000069 24 6 0.000000507 -0.000000491 0.000000001 25 6 0.000000062 -0.000000658 -0.000000040 26 6 0.000000573 -0.000000954 0.000000008 27 6 0.000000162 -0.000001166 -0.000000082 28 6 -0.000000846 -0.000001037 -0.000000101 29 6 -0.000001352 -0.000000746 -0.000000165 30 6 -0.000000912 -0.000000506 -0.000000095 31 6 -0.000001204 -0.000001254 -0.000000188 32 1 0.000001619 0.000001070 0.000000188 33 1 -0.000000667 0.000002425 0.000000088 34 1 0.000000837 -0.000001090 0.000000005 35 1 -0.000001920 -0.000001956 -0.000000259 36 1 -0.000000503 0.000001101 0.000000034 37 1 0.000001925 -0.000001032 0.000000082 38 1 0.000001339 -0.000001071 0.000000036 39 1 0.000000566 -0.000001412 -0.000000041 40 1 -0.000002100 -0.000000609 -0.000000199 41 1 -0.000001318 -0.000000275 -0.000000117 42 1 -0.000000287 0.000002099 0.000000101 43 1 0.000000927 0.000002285 0.000000210 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002428 RMS 0.000000964 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 0.000000025 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= -1.36D-12 DEPred=-5.99D-11 R= 2.28D-02 Trust test= 2.28D-02 RLast= 7.02D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 0 ITU= -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 ITU= 0 -1 -1 0 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 0 0 0 -1 ITU= -1 0 -1 -1 0 -1 0 -1 -1 -1 -1 0 0 0 -1 -1 0 -1 -1 0 ITU= 0 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 -1 0 0 0 -1 0 -1 0 Eigenvalues --- 0.00221 0.00268 0.00364 0.00982 0.01164 Eigenvalues --- 0.01276 0.01558 0.01590 0.01688 0.01818 Eigenvalues --- 0.01867 0.01975 0.01990 0.02057 0.02102 Eigenvalues --- 0.02117 0.02144 0.02158 0.02165 0.02198 Eigenvalues --- 0.02212 0.02226 0.02257 0.02274 0.02391 Eigenvalues --- 0.02466 0.02530 0.02553 0.02601 0.02808 Eigenvalues --- 0.03241 0.03550 0.05079 0.05411 0.05500 Eigenvalues --- 0.05827 0.06322 0.06630 0.07126 0.07309 Eigenvalues --- 0.07927 0.08263 0.09242 0.10426 0.12347 Eigenvalues --- 0.13162 0.15153 0.15855 0.15914 0.15969 Eigenvalues --- 0.15994 0.16002 0.16010 0.16038 0.16131 Eigenvalues --- 0.16734 0.17801 0.19288 0.20636 0.20838 Eigenvalues --- 0.22017 0.22683 0.22863 0.22987 0.23846 Eigenvalues --- 0.24036 0.24290 0.24661 0.24779 0.25018 Eigenvalues --- 0.25125 0.25535 0.25858 0.26033 0.28261 Eigenvalues --- 0.29539 0.30095 0.30459 0.30981 0.32474 Eigenvalues --- 0.33237 0.34041 0.34414 0.34843 0.35014 Eigenvalues --- 0.35158 0.35204 0.35291 0.35391 0.35418 Eigenvalues --- 0.35447 0.35474 0.35625 0.35705 0.35792 Eigenvalues --- 0.36005 0.36223 0.36906 0.40672 0.42211 Eigenvalues --- 0.42425 0.42616 0.44231 0.45842 0.46643 Eigenvalues --- 0.46832 0.47933 0.48364 0.49100 0.50498 Eigenvalues --- 0.51287 0.51421 0.52036 0.52742 0.53523 Eigenvalues --- 0.55032 0.56215 0.56862 0.58200 0.61259 Eigenvalues --- 0.64732 0.68179 1.28582 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 160 159 158 157 156 155 154 153 152 151 RFO step: Lambda=-6.02207944D-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: 0.95667 0.04333 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000212 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29304 -0.00000 0.00000 -0.00000 -0.00000 3.29304 R2 3.24018 0.00000 -0.00000 0.00000 0.00000 3.24018 R3 2.53678 -0.00000 -0.00000 -0.00000 -0.00000 2.53678 R4 2.55221 0.00000 -0.00000 0.00000 0.00000 2.55221 R5 1.84800 0.00000 -0.00000 0.00000 0.00000 1.84800 R6 2.60080 -0.00000 0.00000 -0.00000 -0.00000 2.60080 R7 2.55997 -0.00000 0.00000 -0.00000 -0.00000 2.55997 R8 2.49910 -0.00000 0.00000 -0.00000 -0.00000 2.49910 R9 2.55995 0.00000 -0.00000 0.00000 0.00000 2.55995 R10 2.49648 0.00000 -0.00000 0.00000 0.00000 2.49648 R11 2.53354 0.00000 -0.00000 0.00000 0.00000 2.53354 R12 2.74557 0.00000 0.00000 0.00000 0.00000 2.74557 R13 2.45942 0.00000 -0.00000 0.00000 0.00000 2.45942 R14 2.60205 -0.00000 0.00000 -0.00000 -0.00000 2.60205 R15 2.19169 -0.00000 -0.00000 -0.00000 -0.00000 2.19169 R16 2.04129 0.00000 -0.00000 0.00000 0.00000 2.04129 R17 2.04008 0.00000 0.00000 0.00000 0.00000 2.04008 R18 2.86815 -0.00000 0.00000 -0.00000 -0.00000 2.86815 R19 2.05300 0.00000 0.00000 0.00000 0.00000 2.05300 R20 2.06547 0.00000 0.00000 0.00000 0.00000 2.06547 R21 2.96816 0.00000 -0.00000 0.00000 0.00000 2.96816 R22 2.77703 -0.00000 0.00000 -0.00000 0.00000 2.77703 R23 2.79643 0.00000 0.00000 0.00000 0.00000 2.79643 R24 2.77796 0.00000 0.00000 0.00000 0.00000 2.77796 R25 2.99341 -0.00000 -0.00000 -0.00000 -0.00000 2.99340 R26 2.54433 0.00000 -0.00000 0.00000 0.00000 2.54433 R27 2.04475 0.00000 0.00000 0.00000 0.00000 2.04475 R28 2.73856 -0.00000 0.00000 -0.00000 -0.00000 2.73856 R29 2.55135 -0.00000 -0.00000 -0.00000 -0.00000 2.55135 R30 2.05689 -0.00000 -0.00000 -0.00000 -0.00000 2.05689 R31 2.52421 -0.00000 -0.00000 -0.00000 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-0.00185 D109 0.00090 0.00000 0.00000 0.00000 0.00000 0.00090 D110 3.14146 0.00000 -0.00000 0.00000 0.00000 3.14146 D111 -3.13897 0.00000 0.00000 0.00000 0.00000 -3.13897 D112 0.00159 -0.00000 0.00000 0.00000 0.00000 0.00159 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000012 0.000006 NO RMS Displacement 0.000002 0.000004 YES Predicted change in Energy=-6.332817D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.698652 5.255606 7.297037 2 9 0 -1.098351 8.020877 3.889262 3 9 0 3.916394 9.708275 4.006335 4 8 0 3.114788 5.639112 4.848440 5 1 0 3.293422 5.419490 3.912396 6 7 0 5.245567 7.458530 0.932347 7 7 0 4.379160 6.034007 2.446606 8 7 0 4.970320 7.082084 3.068852 9 7 0 2.057551 7.509879 8.469821 10 7 0 -0.507725 9.397704 15.390469 11 6 0 4.568124 6.309408 1.168443 12 6 0 5.475833 7.918190 2.150792 13 6 0 4.955346 7.170359 4.518984 14 6 0 3.553391 6.928328 5.047693 15 6 0 2.441482 8.032681 4.942337 16 6 0 1.081357 7.560694 4.600108 17 6 0 0.136000 8.437686 4.212842 18 6 0 0.376378 9.857405 4.376394 19 6 0 1.664958 10.258636 4.339107 20 6 0 2.680459 9.398547 4.454186 21 6 0 3.101087 7.551025 6.299583 22 6 0 2.320471 6.882255 7.360416 23 6 0 1.044231 5.475806 8.866497 24 6 0 1.333880 6.725481 9.339876 25 6 0 0.939466 7.282817 10.648343 26 6 0 0.403381 6.470797 11.655536 27 6 0 0.027325 7.009770 12.875248 28 6 0 0.189739 8.380491 13.107033 29 6 0 0.730871 9.201247 12.111654 30 6 0 1.101385 8.651350 10.894490 31 6 0 -0.195987 8.943290 14.369958 32 1 0 4.204406 5.657433 0.387753 33 1 0 5.989668 8.831472 2.410303 34 1 0 0.851257 6.506413 4.679756 35 1 0 -0.454233 10.488462 4.687182 36 1 0 3.741227 8.326380 6.707727 37 1 0 0.481654 4.685463 9.341291 38 1 0 0.286141 5.404486 11.497223 39 1 0 -0.385546 6.374029 13.650071 40 1 0 0.857258 10.262455 12.293529 41 1 0 1.520988 9.280571 10.118834 42 1 0 5.341387 8.145042 4.803988 43 1 0 5.601837 6.391960 4.932259 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.204121 0.000000 3 F 5.964341 5.292323 0.000000 4 O 2.854496 4.933899 4.231997 0.000000 5 H 3.745123 5.104450 4.334812 0.977917 0.000000 6 N 7.612014 7.021742 4.034533 4.815214 4.104784 7 N 5.596224 6.002669 4.018352 2.742879 1.924838 8 N 5.649547 6.195415 2.981025 2.948237 2.507543 9 N 2.566316 5.585907 5.311398 4.210929 5.164032 10 N 9.355678 11.598372 12.217520 11.763672 12.728749 11 C 6.848652 6.514669 4.475564 4.012962 3.153744 12 C 6.916667 6.800935 3.013186 4.248062 3.756284 13 C 4.689340 6.145500 2.789847 2.416798 2.489073 14 C 3.361191 4.916739 2.990702 1.376282 1.906063 15 C 3.715986 3.693172 2.420554 2.488238 2.935191 16 C 3.601098 2.338417 3.605844 2.808734 3.154510 17 C 4.698912 1.342407 3.993548 4.136325 4.378252 18 C 5.608486 2.405194 3.562429 5.051308 5.330997 19 C 5.812125 3.584104 2.341495 4.868411 5.123604 20 C 5.119541 4.061591 1.350569 3.804921 4.062285 21 C 2.868918 4.864739 3.252297 2.400295 3.206103 22 C 1.742603 5.003370 4.667249 2.913137 3.869775 23 C 1.714631 5.986728 7.055798 4.523125 5.441061 24 C 2.542987 6.107617 6.634237 4.952255 5.916329 25 C 3.989637 7.098071 7.672107 6.408796 7.374692 26 C 4.706477 8.060581 9.018470 7.374279 8.331494 27 C 6.081683 9.112487 10.053080 8.708661 9.671044 28 C 6.767406 9.314280 9.923390 9.180165 10.146020 29 C 6.299620 8.505707 8.723579 8.433631 9.385956 30 C 4.982918 7.369502 7.515853 7.048553 7.999974 31 C 8.198468 10.559834 11.175937 10.608399 11.573838 32 H 7.360603 6.779798 5.439338 4.591876 3.648235 33 H 7.421577 7.285904 2.759450 4.939697 4.600831 34 H 3.022045 2.592190 4.483356 2.429864 2.781081 35 H 6.231295 2.672179 4.491618 6.023298 6.351354 36 H 3.734843 5.608795 3.039380 3.327278 4.057636 37 H 2.446451 6.583769 8.092455 5.294200 6.157737 38 H 4.433837 8.163540 9.370952 7.229288 8.159262 39 H 6.779070 9.924393 11.073641 9.500587 10.453146 40 H 7.123301 8.915199 8.851159 9.049922 9.981613 41 H 4.918785 6.874251 6.579023 6.601324 7.521259 42 H 5.275761 6.505563 2.260652 3.352522 3.523880 43 H 4.703013 6.973788 3.833536 2.599849 2.704552 6 7 8 9 10 6 N 0.000000 7 N 2.252311 0.000000 8 N 2.186807 1.354668 0.000000 9 N 8.184106 6.621721 6.151235 0.000000 10 N 15.681137 14.238669 13.681861 7.618392 0.000000 11 C 1.354677 1.321081 2.090537 7.813721 15.413236 12 C 1.322467 2.200077 1.340690 7.195936 14.604142 13 C 3.609881 2.432702 1.452894 4.911375 12.369130 14 C 4.481143 2.871822 2.438676 3.779775 11.382596 15 C 4.926719 3.738712 3.287644 3.586623 10.941872 16 C 5.550095 4.224198 4.206881 3.991267 11.060365 17 C 6.150453 5.186682 5.149468 4.761833 11.237230 18 C 6.428457 5.862143 5.524162 5.009328 11.059060 19 C 5.680437 5.366185 4.757042 4.977207 11.295767 20 C 4.769360 4.270374 3.539578 4.481116 11.391523 21 C 5.780534 4.333618 3.761856 2.408442 9.953791 22 C 7.085785 5.394744 5.047688 1.301468 8.877383 23 C 9.194191 7.255918 7.183800 2.306864 7.768659 24 C 9.301892 7.567631 7.257865 1.376944 6.866000 25 C 10.628921 8.981065 8.587012 2.459193 5.390256 26 C 11.807166 10.040020 9.744832 3.736944 4.831834 27 C 13.040871 11.342273 10.981978 4.876445 3.509251 28 C 13.214931 11.691961 11.193967 5.074488 2.595237 29 C 12.181808 10.805303 10.209605 4.228918 3.510462 30 C 10.855476 9.431917 8.869717 2.845388 4.833229 31 C 14.573414 13.098176 12.564625 6.476474 1.159791 32 H 2.150476 2.100290 3.131220 8.565066 16.164012 33 H 2.150119 3.228136 2.129111 7.343426 14.526577 34 H 5.853166 4.201931 4.460167 4.102034 11.177019 35 H 7.467730 6.944353 6.606677 5.430412 10.758855 36 H 6.030855 4.880480 4.037369 2.570294 9.725808 37 H 10.054606 8.034041 8.076844 3.349663 7.731535 38 H 11.850384 9.953028 9.787406 4.090934 5.633239 39 H 13.950845 12.179313 11.880607 5.838995 3.490920 40 H 12.497828 11.280313 10.588990 4.861905 3.493138 41 H 10.078882 8.807520 8.150674 2.478405 5.649737 42 H 3.933203 3.307506 2.068397 4.962393 12.159558 43 H 4.154973 2.793124 2.085035 5.130892 12.479399 11 12 13 14 15 11 C 0.000000 12 C 2.092157 0.000000 13 C 3.480992 2.537418 0.000000 14 C 4.057256 3.614919 1.517758 0.000000 15 C 4.662033 4.124696 2.691160 1.570680 0.000000 16 C 5.049712 5.043647 3.894449 2.590593 1.479808 17 C 5.782877 5.747673 4.992588 3.828015 2.451824 18 C 6.360028 5.892223 5.311073 4.373047 2.813283 19 C 5.837627 4.978873 4.516244 3.893484 2.433465 20 C 4.888984 3.912952 3.184985 2.686306 1.470031 21 C 5.479271 4.794444 2.598791 1.469544 1.584042 22 C 6.612158 6.178159 3.885782 2.621241 2.680528 23 C 8.507218 8.408628 6.088448 4.794681 4.887632 24 C 8.798055 8.382198 6.045984 4.836343 4.719523 25 C 10.197215 9.653533 7.328641 6.190763 5.947845 26 C 11.284957 10.870367 8.493535 7.334541 7.187515 27 C 12.576114 12.063392 9.702491 8.585476 8.354973 28 C 12.883694 12.173567 9.895959 8.853016 8.476649 29 C 11.951615 11.107640 8.922966 7.939289 7.462629 30 C 10.587680 9.804365 7.595619 6.570097 6.132434 31 C 14.279849 13.510306 11.257051 10.248050 9.831861 32 H 1.080203 3.136216 4.463174 4.873811 5.430832 33 H 3.150208 1.079563 2.876743 4.063647 4.431578 34 H 5.116955 5.456691 4.160555 2.759514 2.219742 35 H 7.420922 6.943001 6.348358 5.372669 3.805408 36 H 5.952781 4.892967 2.757003 2.178427 2.211831 37 H 9.280726 9.332503 7.031591 5.735939 5.864775 38 H 11.217752 10.982139 8.579953 7.388738 7.383728 39 H 13.428852 12.998985 10.608299 9.477519 9.304184 40 H 12.375971 11.388675 9.316594 8.419482 7.843576 41 H 9.910719 8.999254 6.899720 5.948124 5.403764 42 H 4.145440 2.666268 1.086398 2.176399 2.905377 43 H 3.904061 3.175187 1.093001 2.120648 3.560886 16 17 18 19 20 16 C 0.000000 17 C 1.346399 0.000000 18 C 2.412866 1.449183 0.000000 19 C 2.772653 2.381074 1.350117 0.000000 20 C 2.440518 2.730526 2.350615 1.335754 0.000000 21 C 2.639625 3.732613 4.054884 3.638281 2.644948 22 C 3.100804 4.135034 4.640625 4.577985 3.861021 23 C 4.748706 5.590538 6.309157 6.614985 6.126469 24 C 4.819413 5.536518 5.946588 6.131923 5.729618 25 C 6.056278 6.587485 6.803155 7.013437 6.773105 26 C 7.171233 7.702846 8.028434 8.334833 8.100386 27 C 8.360170 8.779979 8.970027 9.279152 9.146565 28 C 8.592719 8.894537 8.856646 9.087366 9.061561 29 C 7.696595 7.957896 7.771129 7.899561 7.904216 30 C 6.388206 6.754409 6.668267 6.773037 6.673028 31 C 9.949529 10.175109 10.051593 10.286458 10.334589 32 H 5.578510 6.238032 6.942824 6.575185 5.731860 33 H 5.522829 6.137560 6.035484 4.945725 3.930635 34 H 1.082034 2.111733 3.398041 3.854521 3.429475 35 H 3.307181 2.186105 1.088457 2.159849 3.326936 36 H 3.478971 4.385715 4.370510 3.695248 2.711681 37 H 5.577222 6.363933 7.170096 7.581709 7.136645 38 H 7.269924 7.892088 8.398978 8.757998 8.443320 39 H 9.244555 9.674294 9.935568 10.295085 10.154427 40 H 8.157111 8.315497 7.942061 7.995324 8.094794 41 H 5.797205 6.124490 5.883748 5.863666 5.783297 42 H 4.304751 5.247013 5.269377 4.266090 2.962122 43 H 4.680919 5.880300 6.294737 5.549957 4.219309 21 22 23 24 25 21 C 0.000000 22 C 1.477153 0.000000 23 C 3.889247 2.423874 0.000000 24 C 3.612191 2.217251 1.367359 0.000000 25 C 4.863770 3.588606 2.539929 1.475897 0.000000 26 C 6.093500 4.721503 3.029758 2.508580 1.400429 27 C 7.278760 5.973956 4.411035 3.779784 2.421913 28 C 7.450191 6.309385 5.210518 4.270784 2.795020 29 C 6.490094 5.520761 4.950570 3.765075 2.421810 30 C 5.130565 4.135885 3.768303 2.485931 1.399889 31 C 8.828366 7.727490 6.621908 5.706215 4.230465 32 H 6.304977 7.325805 9.050347 9.461561 10.889509 33 H 5.010982 6.462667 8.797742 8.609909 9.786122 34 H 2.962565 3.079901 4.316039 4.690163 6.019520 35 H 4.885558 5.277300 6.696178 6.245393 6.910428 36 H 1.085143 2.128390 4.478822 3.909783 4.946448 37 H 4.932024 3.482960 1.080076 2.210874 2.943506 38 H 6.288642 4.841020 2.738705 2.738053 2.162304 39 H 8.220195 6.865900 5.072834 4.653786 3.404691 40 H 6.950828 6.156488 5.889951 4.632647 3.404650 41 H 4.480482 3.741652 4.033842 2.677736 2.146991 42 H 2.758370 4.154021 6.488016 6.216876 7.367281 43 H 3.076809 4.111411 6.090101 6.144410 7.430003 26 27 28 29 30 26 C 0.000000 27 C 1.385499 0.000000 28 C 2.408199 1.399635 0.000000 29 C 2.787589 2.425000 1.399015 0.000000 30 C 2.412719 2.787793 2.408279 1.386057 0.000000 31 C 3.720289 2.454083 1.435446 2.454699 3.721193 32 H 11.919408 13.236856 13.612960 12.730825 11.357104 33 H 11.056840 12.181264 12.176313 11.041190 9.793324 34 H 6.990234 8.252171 8.658451 7.906309 6.579228 35 H 8.089197 8.909412 8.703571 7.627855 6.657748 36 H 6.250218 7.318801 7.318956 6.247404 4.960178 37 H 2.923914 4.254136 5.283868 5.303708 4.304040 38 H 1.084356 2.131403 3.384877 3.871783 3.401476 39 H 2.147077 1.083965 2.156788 3.406798 3.871741 40 H 3.871655 3.406926 2.156191 1.084074 2.147689 41 H 3.391951 3.871096 3.392890 2.145205 1.083341 42 H 8.609919 9.730023 9.774225 8.704849 7.438292 43 H 8.498977 9.723577 10.003599 9.119326 7.804301 31 32 33 34 35 31 C 0.000000 32 H 15.022062 0.000000 33 H 13.465072 4.165620 0.000000 34 H 10.046646 5.512319 6.079439 0.000000 35 H 9.808690 7.970373 7.032329 4.190594 0.000000 36 H 8.636667 6.876036 4.876316 3.972011 5.134110 37 H 6.623879 9.745227 9.775796 5.018204 7.497428 38 H 4.583469 11.782915 11.262618 6.929030 8.530629 39 H 2.674934 14.052410 13.153507 9.056145 9.862386 40 H 2.676019 13.196860 11.227978 8.489843 7.721891 41 H 4.597153 10.724821 8.921448 6.142317 5.904519 42 H 11.081854 5.194617 2.573165 4.781402 6.252557 43 H 11.366363 4.810912 3.530140 4.758662 7.315557 36 37 38 39 40 36 H 0.000000 37 H 5.551284 0.000000 38 H 6.588957 2.281066 0.000000 39 H 8.308915 4.708383 2.454777 0.000000 40 H 6.577754 6.321363 4.955819 4.301701 0.000000 41 H 4.180382 4.774914 4.295211 4.955047 2.476678 42 H 2.493515 7.494852 8.824146 10.685852 8.982432 43 H 3.218095 6.969072 8.504733 10.575884 9.574970 41 42 43 41 H 0.000000 42 H 6.643227 0.000000 43 H 7.204024 1.776959 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3249918 0.0642612 0.0618947 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.0085442089 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2862.9744231338 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ 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-94797.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= 36561243. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1261. Iteration 1 A*A^-1 deviation from orthogonality is 2.57D-15 for 2428 2273. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1112. Iteration 1 A^-1*A deviation from orthogonality is 2.54D-15 for 2554 1772. Error on total polarization charges = 0.00838 SCF Done: E(RwB97XD) = -1754.31092692 A.U. after 1 cycles NFock= 1 Conv=0.86D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001554 -0.000000211 0.000000026 2 9 -0.000000295 -0.000002471 -0.000000163 3 9 -0.000001417 0.000001111 0.000000009 4 8 0.000001482 0.000000488 0.000000158 5 1 0.000001637 0.000000641 0.000000179 6 7 0.000000393 0.000001754 0.000000133 7 7 0.000001198 0.000001350 0.000000217 8 7 0.000000557 0.000001711 0.000000164 9 7 0.000000157 -0.000000093 -0.000000031 10 7 -0.000001507 -0.000001434 -0.000000219 11 6 0.000001182 0.000001381 0.000000144 12 6 -0.000000116 0.000002102 0.000000109 13 6 0.000000447 0.000001825 0.000000118 14 6 0.000000555 0.000000981 0.000000104 15 6 -0.000000477 -0.000000001 -0.000000168 16 6 0.000000205 -0.000000852 -0.000000032 17 6 -0.000000245 -0.000001679 -0.000000040 18 6 -0.000001688 -0.000001509 -0.000000211 19 6 -0.000001662 -0.000000126 -0.000000202 20 6 -0.000000962 -0.000000079 -0.000000042 21 6 -0.000000044 0.000000609 0.000000142 22 6 0.000000531 0.000000157 0.000000076 23 6 0.000001325 -0.000000718 0.000000056 24 6 0.000000525 -0.000000356 0.000000014 25 6 0.000000039 -0.000000665 -0.000000013 26 6 0.000000444 -0.000000958 -0.000000075 27 6 0.000000003 -0.000001217 -0.000000140 28 6 -0.000000791 -0.000001043 -0.000000184 29 6 -0.000001171 -0.000000712 -0.000000132 30 6 -0.000000776 -0.000000538 -0.000000058 31 6 -0.000001399 -0.000001170 -0.000000053 32 1 0.000001634 0.000001063 0.000000202 33 1 -0.000000676 0.000002428 0.000000093 34 1 0.000000873 -0.000000916 0.000000000 35 1 -0.000001944 -0.000001916 -0.000000293 36 1 -0.000000536 0.000001096 0.000000006 37 1 0.000001889 -0.000001055 0.000000092 38 1 0.000001240 -0.000001040 0.000000004 39 1 0.000000468 -0.000001403 -0.000000059 40 1 -0.000002007 -0.000000634 -0.000000159 41 1 -0.000001237 -0.000000292 -0.000000083 42 1 -0.000000312 0.000002092 0.000000103 43 1 0.000000926 0.000002298 0.000000209 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002471 RMS 0.000000959 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000689 RMS 0.000000155 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 Trust test= 0.00D+00 RLast= 8.09D-06 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 0 -1 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 ITU= 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 ITU= -1 0 -1 -1 0 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 0 0 0 ITU= -1 -1 0 -1 -1 0 -1 0 -1 -1 -1 -1 0 0 0 -1 -1 0 -1 -1 ITU= 0 0 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 -1 0 0 0 -1 0 -1 Eigenvalues --- 0.00221 0.00268 0.00364 0.00982 0.01164 Eigenvalues --- 0.01276 0.01558 0.01590 0.01688 0.01818 Eigenvalues --- 0.01867 0.01975 0.01990 0.02057 0.02102 Eigenvalues --- 0.02117 0.02144 0.02158 0.02165 0.02198 Eigenvalues --- 0.02212 0.02226 0.02257 0.02274 0.02391 Eigenvalues --- 0.02466 0.02530 0.02553 0.02601 0.02808 Eigenvalues --- 0.03241 0.03550 0.05079 0.05411 0.05500 Eigenvalues --- 0.05827 0.06322 0.06630 0.07126 0.07309 Eigenvalues --- 0.07927 0.08263 0.09242 0.10426 0.12347 Eigenvalues --- 0.13162 0.15153 0.15855 0.15914 0.15969 Eigenvalues --- 0.15994 0.16002 0.16010 0.16038 0.16131 Eigenvalues --- 0.16734 0.17801 0.19288 0.20636 0.20838 Eigenvalues --- 0.22017 0.22683 0.22863 0.22987 0.23846 Eigenvalues --- 0.24036 0.24290 0.24661 0.24779 0.25018 Eigenvalues --- 0.25125 0.25535 0.25858 0.26033 0.28261 Eigenvalues --- 0.29539 0.30095 0.30459 0.30981 0.32474 Eigenvalues --- 0.33237 0.34041 0.34414 0.34843 0.35014 Eigenvalues --- 0.35158 0.35204 0.35291 0.35391 0.35418 Eigenvalues --- 0.35447 0.35474 0.35625 0.35705 0.35792 Eigenvalues --- 0.36005 0.36223 0.36906 0.40672 0.42211 Eigenvalues --- 0.42425 0.42616 0.44231 0.45842 0.46643 Eigenvalues --- 0.46832 0.47933 0.48364 0.49100 0.50498 Eigenvalues --- 0.51287 0.51421 0.52036 0.52742 0.53523 Eigenvalues --- 0.55032 0.56215 0.56862 0.58200 0.61259 Eigenvalues --- 0.64732 0.68179 1.28582 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 161 160 159 158 157 156 155 154 153 152 RFO step: Lambda=-6.52245137D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.03219 0.96781 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000225 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29304 -0.00000 0.00000 0.00000 0.00000 3.29304 R2 3.24018 0.00000 -0.00000 0.00000 -0.00000 3.24018 R3 2.53678 0.00000 0.00000 -0.00000 -0.00000 2.53678 R4 2.55221 -0.00000 -0.00000 -0.00000 -0.00000 2.55221 R5 1.84800 -0.00000 -0.00000 0.00000 -0.00000 1.84800 R6 2.60080 0.00000 0.00000 0.00000 0.00000 2.60080 R7 2.55997 -0.00000 0.00000 -0.00000 0.00000 2.55997 R8 2.49910 0.00000 0.00000 -0.00000 0.00000 2.49910 R9 2.55995 -0.00000 -0.00000 0.00000 -0.00000 2.55995 R10 2.49648 0.00000 -0.00000 0.00000 -0.00000 2.49648 R11 2.53354 0.00000 -0.00000 0.00000 -0.00000 2.53354 R12 2.74557 -0.00000 -0.00000 0.00000 0.00000 2.74557 R13 2.45942 -0.00000 -0.00000 0.00000 0.00000 2.45942 R14 2.60205 -0.00000 0.00000 -0.00000 -0.00000 2.60205 R15 2.19169 -0.00000 0.00000 0.00000 0.00000 2.19169 R16 2.04129 -0.00000 -0.00000 0.00000 -0.00000 2.04129 R17 2.04008 0.00000 -0.00000 0.00000 0.00000 2.04008 R18 2.86815 0.00000 0.00000 -0.00000 -0.00000 2.86815 R19 2.05300 -0.00000 -0.00000 0.00000 0.00000 2.05300 R20 2.06547 -0.00000 -0.00000 0.00000 -0.00000 2.06547 R21 2.96816 -0.00000 -0.00000 -0.00000 -0.00000 2.96815 R22 2.77703 -0.00000 -0.00000 0.00000 0.00000 2.77704 R23 2.79643 -0.00000 -0.00000 0.00000 0.00000 2.79643 R24 2.77796 -0.00000 -0.00000 0.00000 0.00000 2.77796 R25 2.99340 0.00000 0.00000 -0.00000 0.00000 2.99340 R26 2.54433 -0.00000 -0.00000 0.00000 -0.00000 2.54433 R27 2.04475 -0.00000 -0.00000 0.00000 -0.00000 2.04475 R28 2.73856 -0.00000 0.00000 0.00000 0.00000 2.73856 R29 2.55135 0.00000 0.00000 -0.00000 -0.00000 2.55135 R30 2.05689 0.00000 0.00000 -0.00000 -0.00000 2.05689 R31 2.52421 0.00000 0.00000 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1.79398 -0.00000 -0.00000 0.00000 -0.00000 1.79398 A4 1.79334 0.00000 -0.00000 0.00000 -0.00000 1.79334 A5 1.90975 -0.00000 0.00000 -0.00000 0.00000 1.90975 A6 2.09552 -0.00000 -0.00000 0.00000 0.00000 2.09552 A7 2.27767 0.00000 0.00000 -0.00000 -0.00000 2.27767 A8 1.94989 0.00000 0.00000 -0.00000 0.00000 1.94989 A9 2.00092 0.00000 0.00000 -0.00000 0.00000 2.00092 A10 2.15845 0.00000 -0.00000 0.00000 0.00000 2.15845 A11 2.12382 -0.00000 -0.00000 0.00000 -0.00000 2.12382 A12 1.92676 -0.00000 0.00000 -0.00000 0.00000 1.92676 A13 2.21229 -0.00000 0.00000 -0.00000 0.00000 2.21229 A14 2.14413 0.00000 -0.00000 0.00000 -0.00000 2.14413 A15 1.92572 0.00000 -0.00000 0.00000 -0.00000 1.92572 A16 1.88882 0.00000 0.00000 -0.00000 -0.00000 1.88882 A17 1.90501 -0.00000 0.00000 0.00000 0.00000 1.90501 A18 1.96050 -0.00000 -0.00000 0.00000 -0.00000 1.96050 A19 1.87661 0.00000 0.00000 -0.00000 0.00000 1.87661 A20 1.90664 0.00000 0.00000 -0.00000 -0.00000 1.90664 A21 1.97503 0.00000 0.00000 0.00000 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D109 0.00090 -0.00000 -0.00000 0.00000 -0.00000 0.00090 D110 3.14146 0.00000 -0.00000 0.00000 -0.00000 3.14146 D111 -3.13897 -0.00000 -0.00000 0.00000 -0.00000 -3.13897 D112 0.00159 0.00000 -0.00000 0.00000 -0.00000 0.00159 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000012 0.000006 NO RMS Displacement 0.000002 0.000004 YES Predicted change in Energy=-8.972454D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.698650 5.255607 7.297036 2 9 0 -1.098352 8.020874 3.889263 3 9 0 3.916392 9.708275 4.006332 4 8 0 3.114789 5.639112 4.848440 5 1 0 3.293423 5.419490 3.912397 6 7 0 5.245570 7.458530 0.932347 7 7 0 4.379160 6.034008 2.446606 8 7 0 4.970320 7.082085 3.068852 9 7 0 2.057551 7.509880 8.469821 10 7 0 -0.507723 9.397704 15.390470 11 6 0 4.568126 6.309409 1.168443 12 6 0 5.475835 7.918190 2.150793 13 6 0 4.955346 7.170360 4.518985 14 6 0 3.553391 6.928329 5.047693 15 6 0 2.441481 8.032680 4.942336 16 6 0 1.081356 7.560692 4.600107 17 6 0 0.135998 8.437684 4.212842 18 6 0 0.376376 9.857403 4.376395 19 6 0 1.664956 10.258635 4.339108 20 6 0 2.680458 9.398546 4.454185 21 6 0 3.101086 7.551026 6.299582 22 6 0 2.320471 6.882256 7.360416 23 6 0 1.044230 5.475807 8.866496 24 6 0 1.333880 6.725482 9.339875 25 6 0 0.939466 7.282817 10.648343 26 6 0 0.403379 6.470797 11.655535 27 6 0 0.027323 7.009771 12.875247 28 6 0 0.189740 8.380491 13.107034 29 6 0 0.730875 9.201247 12.111655 30 6 0 1.101388 8.651350 10.894492 31 6 0 -0.195985 8.943290 14.369958 32 1 0 4.204408 5.657434 0.387754 33 1 0 5.989671 8.831471 2.410304 34 1 0 0.851257 6.506411 4.679754 35 1 0 -0.454235 10.488460 4.687184 36 1 0 3.741225 8.326381 6.707726 37 1 0 0.481652 4.685464 9.341290 38 1 0 0.286136 5.404487 11.497221 39 1 0 -0.385550 6.374030 13.650069 40 1 0 0.857264 10.262455 12.293531 41 1 0 1.520993 9.280570 10.118836 42 1 0 5.341386 8.145044 4.803988 43 1 0 5.601837 6.391962 4.932260 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.204118 0.000000 3 F 5.964341 5.292323 0.000000 4 O 2.854496 4.933900 4.231997 0.000000 5 H 3.745123 5.104451 4.334812 0.977917 0.000000 6 N 7.612015 7.021746 4.034532 4.815214 4.104784 7 N 5.596223 6.002669 4.018350 2.742879 1.924838 8 N 5.649548 6.195416 2.981024 2.948237 2.507544 9 N 2.566316 5.585907 5.311399 4.210929 5.164032 10 N 9.355678 11.598373 12.217522 11.763672 12.728749 11 C 6.848652 6.514671 4.475563 4.012962 3.153744 12 C 6.916668 6.800938 3.013187 4.248062 3.756285 13 C 4.689341 6.145501 2.789847 2.416798 2.489073 14 C 3.361191 4.916739 2.990702 1.376282 1.906063 15 C 3.715985 3.693172 2.420554 2.488238 2.935191 16 C 3.601096 2.338417 3.605843 2.808734 3.154510 17 C 4.698909 1.342406 3.993547 4.136325 4.378252 18 C 5.608483 2.405194 3.562429 5.051308 5.330997 19 C 5.812122 3.584104 2.341495 4.868411 5.123604 20 C 5.119540 4.061591 1.350569 3.804921 4.062284 21 C 2.868918 4.864738 3.252298 2.400295 3.206103 22 C 1.742603 5.003369 4.667250 2.913137 3.869775 23 C 1.714631 5.986725 7.055799 4.523125 5.441061 24 C 2.542987 6.107616 6.634238 4.952255 5.916329 25 C 3.989637 7.098070 7.672108 6.408796 7.374692 26 C 4.706477 8.060578 9.018472 7.374279 8.331494 27 C 6.081683 9.112485 10.053081 8.708661 9.671044 28 C 6.767406 9.314280 9.923392 9.180165 10.146020 29 C 6.299620 8.505709 8.723581 8.433631 9.385956 30 C 4.982918 7.369504 7.515855 7.048553 7.999974 31 C 8.198468 10.559834 11.175938 10.608399 11.573838 32 H 7.360602 6.779799 5.439336 4.591876 3.648235 33 H 7.421578 7.285908 2.759452 4.939697 4.600832 34 H 3.022044 2.592190 4.483355 2.429864 2.781080 35 H 6.231291 2.672180 4.491618 6.023297 6.351354 36 H 3.734843 5.608794 3.039382 3.327278 4.057637 37 H 2.446451 6.583766 8.092456 5.294200 6.157737 38 H 4.433837 8.163536 9.370953 7.229288 8.159262 39 H 6.779070 9.924391 11.073643 9.500587 10.453146 40 H 7.123301 8.915203 8.851161 9.049922 9.981613 41 H 4.918785 6.874255 6.579025 6.601324 7.521259 42 H 5.275762 6.505564 2.260653 3.352522 3.523880 43 H 4.703014 6.973789 3.833536 2.599849 2.704552 6 7 8 9 10 6 N 0.000000 7 N 2.252311 0.000000 8 N 2.186807 1.354668 0.000000 9 N 8.184107 6.621720 6.151235 0.000000 10 N 15.681137 14.238668 13.681861 7.618392 0.000000 11 C 1.354677 1.321081 2.090537 7.813721 15.413236 12 C 1.322467 2.200077 1.340690 7.195936 14.604143 13 C 3.609881 2.432702 1.452894 4.911374 12.369130 14 C 4.481144 2.871821 2.438676 3.779775 11.382596 15 C 4.926720 3.738711 3.287644 3.586624 10.941873 16 C 5.550096 4.224197 4.206881 3.991268 11.060366 17 C 6.150456 5.186682 5.149469 4.761833 11.237231 18 C 6.428460 5.862142 5.524163 5.009327 11.059059 19 C 5.680440 5.366185 4.757043 4.977206 11.295766 20 C 4.769361 4.270372 3.539578 4.481117 11.391524 21 C 5.780534 4.333618 3.761856 2.408442 9.953791 22 C 7.085786 5.394743 5.047688 1.301468 8.877383 23 C 9.194192 7.255917 7.183801 2.306864 7.768659 24 C 9.301893 7.567631 7.257865 1.376944 6.866000 25 C 10.628922 8.981064 8.587011 2.459193 5.390256 26 C 11.807167 10.040020 9.744832 3.736944 4.831834 27 C 13.040872 11.342273 10.981978 4.876445 3.509251 28 C 13.214931 11.691960 11.193967 5.074488 2.595237 29 C 12.181808 10.805302 10.209605 4.228918 3.510462 30 C 10.855477 9.431916 8.869716 2.845388 4.833229 31 C 14.573415 13.098176 12.564625 6.476474 1.159791 32 H 2.150476 2.100290 3.131220 8.565066 16.164012 33 H 2.150119 3.228136 2.129111 7.343427 14.526577 34 H 5.853167 4.201930 4.460166 4.102036 11.177022 35 H 7.467734 6.944353 6.606678 5.430410 10.758853 36 H 6.030856 4.880479 4.037370 2.570294 9.725807 37 H 10.054607 8.034040 8.076844 3.349663 7.731536 38 H 11.850385 9.953028 9.787406 4.090934 5.633239 39 H 13.950846 12.179313 11.880608 5.838995 3.490920 40 H 12.497829 11.280312 10.588989 4.861905 3.493138 41 H 10.078883 8.807519 8.150673 2.478405 5.649737 42 H 3.933203 3.307506 2.068397 4.962392 12.159557 43 H 4.154972 2.793125 2.085035 5.130891 12.479397 11 12 13 14 15 11 C 0.000000 12 C 2.092157 0.000000 13 C 3.480992 2.537418 0.000000 14 C 4.057256 3.614920 1.517758 0.000000 15 C 4.662033 4.124697 2.691159 1.570680 0.000000 16 C 5.049712 5.043648 3.894449 2.590593 1.479808 17 C 5.782878 5.747676 4.992589 3.828015 2.451824 18 C 6.360030 5.892227 5.311073 4.373047 2.813283 19 C 5.837628 4.978876 4.516244 3.893484 2.433465 20 C 4.888984 3.912954 3.184985 2.686306 1.470031 21 C 5.479271 4.794445 2.598791 1.469544 1.584042 22 C 6.612158 6.178160 3.885782 2.621241 2.680528 23 C 8.507218 8.408628 6.088448 4.794681 4.887632 24 C 8.798055 8.382199 6.045984 4.836343 4.719524 25 C 10.197215 9.653534 7.328641 6.190763 5.947845 26 C 11.284957 10.870367 8.493536 7.334541 7.187516 27 C 12.576115 12.063393 9.702491 8.585476 8.354974 28 C 12.883695 12.173567 9.895959 8.853016 8.476650 29 C 11.951615 11.107640 8.922965 7.939289 7.462631 30 C 10.587680 9.804366 7.595618 6.570097 6.132435 31 C 14.279849 13.510307 11.257050 10.248050 9.831862 32 H 1.080203 3.136216 4.463174 4.873810 5.430831 33 H 3.150208 1.079563 2.876743 4.063648 4.431580 34 H 5.116954 5.456691 4.160555 2.759514 2.219742 35 H 7.420924 6.943004 6.348358 5.372668 3.805408 36 H 5.952781 4.892968 2.757003 2.178427 2.211831 37 H 9.280727 9.332504 7.031591 5.735939 5.864775 38 H 11.217752 10.982140 8.579954 7.388739 7.383727 39 H 13.428852 12.998985 10.608299 9.477520 9.304184 40 H 12.375971 11.388675 9.316592 8.419481 7.843578 41 H 9.910719 8.999254 6.899718 5.948124 5.403766 42 H 4.145440 2.666268 1.086398 2.176399 2.905377 43 H 3.904061 3.175186 1.093001 2.120648 3.560886 16 17 18 19 20 16 C 0.000000 17 C 1.346399 0.000000 18 C 2.412866 1.449183 0.000000 19 C 2.772653 2.381074 1.350117 0.000000 20 C 2.440517 2.730526 2.350615 1.335754 0.000000 21 C 2.639625 3.732612 4.054882 3.638280 2.644948 22 C 3.100804 4.135033 4.640623 4.577984 3.861021 23 C 4.748705 5.590536 6.309154 6.614982 6.126468 24 C 4.819414 5.536517 5.946586 6.131922 5.729618 25 C 6.056279 6.587484 6.803154 7.013436 6.773106 26 C 7.171233 7.702844 8.028431 8.334830 8.100386 27 C 8.360170 8.779977 8.970024 9.279151 9.146566 28 C 8.592721 8.894537 8.856645 9.087365 9.061562 29 C 7.696597 7.957898 7.771130 7.899561 7.904217 30 C 6.388209 6.754411 6.668268 6.773037 6.673029 31 C 9.949531 10.175109 10.051592 10.286457 10.334590 32 H 5.578509 6.238033 6.942826 6.575186 5.731859 33 H 5.522832 6.137564 6.035489 4.945730 3.930638 34 H 1.082034 2.111733 3.398041 3.854520 3.429475 35 H 3.307181 2.186105 1.088457 2.159849 3.326936 36 H 3.478971 4.385714 4.370508 3.695247 2.711681 37 H 5.577221 6.363930 7.170092 7.581706 7.136644 38 H 7.269923 7.892085 8.398974 8.757995 8.443319 39 H 9.244555 9.674292 9.935565 10.295083 10.154427 40 H 8.157114 8.315500 7.942063 7.995326 8.094796 41 H 5.797209 6.124494 5.883750 5.863667 5.783299 42 H 4.304751 5.247013 5.269377 4.266089 2.962122 43 H 4.680919 5.880301 6.294737 5.549957 4.219308 21 22 23 24 25 21 C 0.000000 22 C 1.477153 0.000000 23 C 3.889247 2.423874 0.000000 24 C 3.612191 2.217251 1.367359 0.000000 25 C 4.863770 3.588606 2.539929 1.475897 0.000000 26 C 6.093501 4.721503 3.029758 2.508580 1.400429 27 C 7.278760 5.973956 4.411035 3.779784 2.421913 28 C 7.450191 6.309385 5.210518 4.270784 2.795020 29 C 6.490094 5.520761 4.950570 3.765075 2.421810 30 C 5.130565 4.135885 3.768303 2.485931 1.399889 31 C 8.828366 7.727490 6.621908 5.706215 4.230465 32 H 6.304976 7.325805 9.050347 9.461561 10.889509 33 H 5.010983 6.462668 8.797743 8.609910 9.786122 34 H 2.962565 3.079902 4.316039 4.690165 6.019522 35 H 4.885556 5.277297 6.696173 6.245390 6.910424 36 H 1.085143 2.128390 4.478822 3.909783 4.946447 37 H 4.932024 3.482960 1.080076 2.210874 2.943506 38 H 6.288642 4.841020 2.738705 2.738053 2.162304 39 H 8.220195 6.865900 5.072834 4.653786 3.404691 40 H 6.950828 6.156488 5.889951 4.632647 3.404650 41 H 4.480482 3.741652 4.033842 2.677736 2.146991 42 H 2.758370 4.154020 6.488016 6.216875 7.367281 43 H 3.076809 4.111411 6.090102 6.144410 7.430002 26 27 28 29 30 26 C 0.000000 27 C 1.385499 0.000000 28 C 2.408199 1.399635 0.000000 29 C 2.787589 2.425000 1.399015 0.000000 30 C 2.412719 2.787793 2.408279 1.386057 0.000000 31 C 3.720289 2.454083 1.435446 2.454699 3.721193 32 H 11.919408 13.236856 13.612960 12.730825 11.357104 33 H 11.056842 12.181265 12.176313 11.041190 9.793324 34 H 6.990235 8.252172 8.658454 7.906313 6.579232 35 H 8.089192 8.909408 8.703568 7.627855 6.657748 36 H 6.250218 7.318801 7.318955 6.247403 4.960176 37 H 2.923914 4.254136 5.283868 5.303709 4.304040 38 H 1.084356 2.131403 3.384877 3.871783 3.401476 39 H 2.147077 1.083965 2.156788 3.406798 3.871741 40 H 3.871655 3.406926 2.156191 1.084074 2.147689 41 H 3.391951 3.871096 3.392890 2.145205 1.083341 42 H 8.609920 9.730023 9.774224 8.704848 7.438290 43 H 8.498977 9.723577 10.003598 9.119324 7.804299 31 32 33 34 35 31 C 0.000000 32 H 15.022062 0.000000 33 H 13.465073 4.165620 0.000000 34 H 10.046649 5.512318 6.079441 0.000000 35 H 9.808688 7.970375 7.032334 4.190594 0.000000 36 H 8.636666 6.876036 4.876317 3.972011 5.134107 37 H 6.623879 9.745227 9.775797 5.018205 7.497423 38 H 4.583469 11.782915 11.262619 6.929030 8.530623 39 H 2.674934 14.052410 13.153508 9.056146 9.862381 40 H 2.676019 13.196860 11.227978 8.489847 7.721892 41 H 4.597153 10.724821 8.921448 6.142322 5.904521 42 H 11.081853 5.194617 2.573165 4.781402 6.252557 43 H 11.366361 4.810912 3.530139 4.758663 7.315557 36 37 38 39 40 36 H 0.000000 37 H 5.551284 0.000000 38 H 6.588958 2.281065 0.000000 39 H 8.308915 4.708383 2.454777 0.000000 40 H 6.577752 6.321364 4.955819 4.301701 0.000000 41 H 4.180380 4.774915 4.295211 4.955047 2.476677 42 H 2.493515 7.494853 8.824147 10.685852 8.982429 43 H 3.218095 6.969073 8.504734 10.575884 9.574967 41 42 43 41 H 0.000000 42 H 6.643225 0.000000 43 H 7.204021 1.776959 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3249918 0.0642612 0.0618947 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.0085513523 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2862.9744302767 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ 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-94797.chk" B after Tr= 0.000001 -0.000002 0.000001 Rot= 1.000000 0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36561243. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1807. Iteration 1 A*A^-1 deviation from orthogonality is 4.22D-15 for 1807 1314. Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 558. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2824 1263. Error on total polarization charges = 0.00838 SCF Done: E(RwB97XD) = -1754.31092692 A.U. after 1 cycles NFock= 1 Conv=0.84D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001652 -0.000000329 0.000000139 2 9 -0.000000099 -0.000002417 -0.000000150 3 9 -0.000001282 0.000001057 0.000000061 4 8 0.000001379 0.000000568 0.000000154 5 1 0.000001649 0.000000634 0.000000145 6 7 0.000000151 0.000001918 0.000000145 7 7 0.000001493 0.000001174 0.000000188 8 7 0.000000543 0.000001727 0.000000165 9 7 -0.000000073 0.000000065 0.000000038 10 7 -0.000001674 -0.000001391 -0.000000205 11 6 0.000001122 0.000001378 0.000000161 12 6 -0.000000078 0.000002102 0.000000109 13 6 0.000000422 0.000001790 0.000000110 14 6 0.000000648 0.000000811 0.000000132 15 6 -0.000000226 0.000000153 0.000000012 16 6 0.000000101 -0.000000931 0.000000048 17 6 -0.000000624 -0.000001449 -0.000000197 18 6 -0.000001415 -0.000001452 -0.000000270 19 6 -0.000001703 -0.000000514 -0.000000195 20 6 -0.000001269 0.000000296 -0.000000110 21 6 0.000000060 0.000000587 0.000000013 22 6 0.000000476 0.000000089 0.000000024 23 6 0.000001420 -0.000000665 0.000000084 24 6 0.000000480 -0.000000475 -0.000000017 25 6 0.000000065 -0.000000658 -0.000000040 26 6 0.000000670 -0.000000987 0.000000036 27 6 0.000000229 -0.000001145 -0.000000030 28 6 -0.000000836 -0.000001025 -0.000000085 29 6 -0.000001452 -0.000000727 -0.000000160 30 6 -0.000000993 -0.000000496 -0.000000128 31 6 -0.000001205 -0.000001282 -0.000000258 32 1 0.000001630 0.000001065 0.000000192 33 1 -0.000000702 0.000002444 0.000000090 34 1 0.000000835 -0.000001072 0.000000038 35 1 -0.000001945 -0.000001929 -0.000000326 36 1 -0.000000491 0.000001106 0.000000028 37 1 0.000001933 -0.000001035 0.000000082 38 1 0.000001372 -0.000001071 0.000000051 39 1 0.000000598 -0.000001420 -0.000000036 40 1 -0.000002132 -0.000000615 -0.000000221 41 1 -0.000001349 -0.000000267 -0.000000133 42 1 -0.000000286 0.000002104 0.000000111 43 1 0.000000907 0.000002285 0.000000203 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002444 RMS 0.000000971 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000517 RMS 0.000000110 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= -1.41D-11 DEPred=-8.97D-12 R= 1.57D+00 Trust test= 1.57D+00 RLast= 1.06D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 0 -1 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 ITU= -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 ITU= -1 -1 0 -1 -1 0 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 0 0 ITU= 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 -1 -1 0 0 0 -1 -1 0 -1 ITU= -1 0 0 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 -1 0 0 0 -1 0 Eigenvalues --- 0.00221 0.00268 0.00364 0.00982 0.01164 Eigenvalues --- 0.01276 0.01558 0.01590 0.01688 0.01818 Eigenvalues --- 0.01867 0.01975 0.01990 0.02057 0.02102 Eigenvalues --- 0.02117 0.02144 0.02158 0.02165 0.02198 Eigenvalues --- 0.02212 0.02226 0.02257 0.02274 0.02391 Eigenvalues --- 0.02466 0.02530 0.02553 0.02601 0.02808 Eigenvalues --- 0.03241 0.03550 0.05079 0.05411 0.05500 Eigenvalues --- 0.05827 0.06322 0.06630 0.07126 0.07309 Eigenvalues --- 0.07927 0.08263 0.09242 0.10426 0.12347 Eigenvalues --- 0.13162 0.15153 0.15855 0.15914 0.15969 Eigenvalues --- 0.15994 0.16002 0.16010 0.16038 0.16131 Eigenvalues --- 0.16734 0.17801 0.19288 0.20636 0.20838 Eigenvalues --- 0.22017 0.22683 0.22863 0.22987 0.23846 Eigenvalues --- 0.24036 0.24290 0.24661 0.24779 0.25018 Eigenvalues --- 0.25125 0.25535 0.25858 0.26033 0.28261 Eigenvalues --- 0.29539 0.30095 0.30459 0.30981 0.32474 Eigenvalues --- 0.33237 0.34041 0.34414 0.34843 0.35014 Eigenvalues --- 0.35158 0.35204 0.35291 0.35391 0.35418 Eigenvalues --- 0.35447 0.35474 0.35625 0.35705 0.35792 Eigenvalues --- 0.36005 0.36223 0.36906 0.40672 0.42211 Eigenvalues --- 0.42425 0.42616 0.44231 0.45842 0.46643 Eigenvalues --- 0.46832 0.47933 0.48364 0.49100 0.50498 Eigenvalues --- 0.51287 0.51421 0.52036 0.52742 0.53523 Eigenvalues --- 0.55032 0.56215 0.56862 0.58200 0.61259 Eigenvalues --- 0.64732 0.68179 1.28582 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 162 161 160 159 158 157 156 155 154 153 RFO step: Lambda=-2.52227458D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.62089 0.37911 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002740 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29304 0.00000 -0.00000 -0.00000 -0.00000 3.29304 R2 3.24018 -0.00000 0.00000 0.00000 0.00000 3.24018 R3 2.53678 -0.00000 0.00000 0.00000 0.00000 2.53678 R4 2.55221 0.00000 0.00000 0.00000 0.00000 2.55221 R5 1.84800 0.00000 0.00000 0.00000 0.00000 1.84800 R6 2.60080 0.00000 -0.00000 -0.00000 -0.00000 2.60080 R7 2.55997 -0.00000 -0.00000 -0.00000 -0.00000 2.55997 R8 2.49910 0.00000 -0.00000 -0.00000 -0.00000 2.49910 R9 2.55995 0.00000 0.00000 0.00000 0.00000 2.55995 R10 2.49648 -0.00000 0.00000 0.00000 0.00000 2.49648 R11 2.53354 0.00000 0.00000 0.00000 0.00000 2.53354 R12 2.74557 -0.00000 -0.00000 -0.00000 -0.00000 2.74557 R13 2.45942 0.00000 -0.00000 0.00000 0.00000 2.45942 R14 2.60205 0.00000 0.00000 -0.00000 -0.00000 2.60205 R15 2.19169 0.00000 -0.00000 -0.00000 -0.00000 2.19169 R16 2.04129 0.00000 0.00000 0.00000 0.00000 2.04129 R17 2.04008 -0.00000 -0.00000 -0.00000 -0.00000 2.04008 R18 2.86815 -0.00000 0.00000 0.00000 0.00000 2.86815 R19 2.05300 -0.00000 -0.00000 -0.00000 -0.00000 2.05299 R20 2.06547 0.00000 0.00000 -0.00000 -0.00000 2.06547 R21 2.96815 -0.00000 0.00000 0.00001 0.00001 2.96816 R22 2.77704 0.00000 -0.00000 -0.00000 -0.00000 2.77703 R23 2.79643 0.00000 -0.00000 -0.00000 -0.00000 2.79643 R24 2.77796 0.00000 -0.00000 -0.00000 -0.00000 2.77795 R25 2.99340 0.00000 -0.00000 0.00000 0.00000 2.99340 R26 2.54433 0.00000 0.00000 0.00000 0.00000 2.54433 R27 2.04475 0.00000 0.00000 -0.00000 -0.00000 2.04475 R28 2.73856 0.00000 -0.00000 -0.00000 -0.00000 2.73856 R29 2.55135 -0.00000 0.00000 0.00000 0.00000 2.55135 R30 2.05689 0.00000 0.00000 0.00000 0.00000 2.05689 R31 2.52421 -0.00000 0.00000 0.00000 0.00000 2.52421 R32 2.79141 0.00000 0.00000 -0.00000 -0.00000 2.79141 R33 2.05062 0.00000 0.00000 0.00000 0.00000 2.05062 R34 2.58393 -0.00000 -0.00000 0.00000 0.00000 2.58393 R35 2.04105 -0.00000 0.00000 0.00000 0.00000 2.04105 R36 2.78904 -0.00000 -0.00000 0.00000 0.00000 2.78904 R37 2.64643 -0.00000 -0.00000 0.00000 -0.00000 2.64643 R38 2.64541 -0.00000 0.00000 0.00000 0.00000 2.64541 R39 2.61821 -0.00000 -0.00000 -0.00000 -0.00000 2.61821 R40 2.04914 0.00000 0.00000 0.00000 0.00000 2.04914 R41 2.64493 -0.00000 -0.00000 0.00000 0.00000 2.64493 R42 2.04840 -0.00000 0.00000 0.00000 0.00000 2.04840 R43 2.64376 -0.00000 -0.00000 0.00000 0.00000 2.64376 R44 2.71260 -0.00000 -0.00000 -0.00000 -0.00000 2.71260 R45 2.61927 -0.00000 -0.00000 -0.00000 -0.00000 2.61927 R46 2.04860 -0.00000 0.00000 0.00000 0.00000 2.04860 R47 2.04722 0.00000 0.00000 -0.00000 -0.00000 2.04722 A1 1.55382 0.00000 -0.00000 0.00000 0.00000 1.55382 A2 1.86579 -0.00000 0.00000 0.00000 0.00000 1.86580 A3 1.79398 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-0.00000 0.00000 0.00000 0.00000 0.00885 D92 -3.12024 0.00000 0.00000 -0.00000 -0.00000 -3.12024 D93 3.13425 -0.00000 0.00000 -0.00000 -0.00000 3.13425 D94 -0.00632 -0.00000 0.00000 -0.00000 -0.00000 -0.00632 D95 -0.00689 -0.00000 -0.00000 0.00000 0.00000 -0.00689 D96 3.13573 0.00000 -0.00000 -0.00000 -0.00000 3.13573 D97 -0.00478 0.00000 0.00000 -0.00000 -0.00000 -0.00478 D98 -3.14010 0.00000 0.00000 -0.00000 -0.00000 -3.14010 D99 3.12451 0.00000 -0.00000 0.00000 0.00000 3.12451 D100 -0.01082 -0.00000 -0.00000 0.00000 0.00000 -0.01082 D101 -0.00135 -0.00000 -0.00000 0.00000 0.00000 -0.00135 D102 -3.13954 -0.00000 -0.00000 0.00000 0.00000 -3.13954 D103 3.13399 -0.00000 -0.00000 0.00000 0.00000 3.13399 D104 -0.00420 -0.00000 -0.00000 0.00000 0.00000 -0.00420 D105 0.00328 -0.00000 -0.00000 0.00000 0.00000 0.00328 D106 -3.14003 -0.00000 0.00000 0.00000 0.00000 -3.14003 D107 3.14146 -0.00000 0.00000 -0.00000 -0.00000 3.14146 D108 -0.00185 0.00000 0.00000 -0.00000 -0.00000 -0.00185 D109 0.00090 0.00000 0.00000 -0.00000 -0.00000 0.00090 D110 3.14146 -0.00000 0.00000 0.00000 0.00000 3.14146 D111 -3.13897 0.00000 0.00000 -0.00000 -0.00000 -3.13897 D112 0.00159 -0.00000 0.00000 -0.00000 -0.00000 0.00159 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000197 0.000006 NO RMS Displacement 0.000027 0.000004 NO Predicted change in Energy=-2.033947D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.698631 5.255617 7.297034 2 9 0 -1.098331 8.020854 3.889193 3 9 0 3.916410 9.708285 4.006382 4 8 0 3.114791 5.639116 4.848450 5 1 0 3.293435 5.419488 3.912409 6 7 0 5.245531 7.458545 0.932354 7 7 0 4.379181 6.033995 2.446620 8 7 0 4.970319 7.082087 3.068861 9 7 0 2.057551 7.509881 8.469828 10 7 0 -0.507698 9.397691 15.390491 11 6 0 4.568122 6.309404 1.168455 12 6 0 5.475800 7.918208 2.150798 13 6 0 4.955348 7.170362 4.518994 14 6 0 3.553392 6.928332 5.047702 15 6 0 2.441478 8.032684 4.942338 16 6 0 1.081362 7.560690 4.600093 17 6 0 0.136011 8.437673 4.212793 18 6 0 0.376380 9.857394 4.376327 19 6 0 1.664959 10.258635 4.339070 20 6 0 2.680459 9.398549 4.454187 21 6 0 3.101080 7.551031 6.299587 22 6 0 2.320464 6.882261 7.360420 23 6 0 1.044214 5.475815 8.866495 24 6 0 1.333875 6.725485 9.339880 25 6 0 0.939468 7.282817 10.648351 26 6 0 0.403368 6.470798 11.655537 27 6 0 0.027318 7.009768 12.875252 28 6 0 0.189754 8.380485 13.107048 29 6 0 0.730900 9.201239 12.111675 30 6 0 1.101407 8.651346 10.894509 31 6 0 -0.195966 8.943280 14.369976 32 1 0 4.204414 5.657421 0.387769 33 1 0 5.989613 8.831503 2.410304 34 1 0 0.851262 6.506410 4.679753 35 1 0 -0.454244 10.488453 4.687080 36 1 0 3.741215 8.326390 6.707731 37 1 0 0.481631 4.685474 9.341286 38 1 0 0.286111 5.404490 11.497216 39 1 0 -0.385564 6.374027 13.650070 40 1 0 0.857303 10.262445 12.293559 41 1 0 1.521021 9.280566 10.118858 42 1 0 5.341390 8.145044 4.803998 43 1 0 5.601838 6.391961 4.932267 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.204125 0.000000 3 F 5.964326 5.292333 0.000000 4 O 2.854495 4.933888 4.231998 0.000000 5 H 3.745121 5.104435 4.334825 0.977917 0.000000 6 N 7.611999 7.021658 4.034543 4.815203 4.104773 7 N 5.596225 6.002647 4.018385 2.742882 1.924838 8 N 5.649546 6.195381 2.981037 2.948234 2.507538 9 N 2.566316 5.585956 5.311373 4.210926 5.164032 10 N 9.355678 11.598464 12.217492 11.763670 12.728749 11 C 6.848644 6.514612 4.475595 4.012957 3.153738 12 C 6.916656 6.800864 3.013182 4.248053 3.756274 13 C 4.689345 6.145488 2.789842 2.416797 2.489068 14 C 3.361191 4.916735 2.990697 1.376281 1.906064 15 C 3.715981 3.693170 2.420552 2.488239 2.935196 16 C 3.601093 2.338417 3.605850 2.808729 3.154508 17 C 4.698916 1.342407 3.993554 4.136317 4.378242 18 C 5.608496 2.405192 3.562430 5.051303 5.330989 19 C 5.812132 3.584108 2.341495 4.868412 5.123604 20 C 5.119536 4.061591 1.350570 3.804921 4.062289 21 C 2.868918 4.864749 3.252275 2.400293 3.206103 22 C 1.742603 5.003396 4.667229 2.913135 3.869774 23 C 1.714631 5.986757 7.055779 4.523123 5.441060 24 C 2.542986 6.107667 6.634213 4.952252 5.916329 25 C 3.989637 7.098137 7.672082 6.408794 7.374691 26 C 4.706477 8.060637 9.018445 7.374276 8.331493 27 C 6.081682 9.112554 10.053054 8.708658 9.671043 28 C 6.767406 9.314362 9.923363 9.180163 10.146020 29 C 6.299620 8.505799 8.723551 8.433629 9.385957 30 C 4.982919 7.369587 7.515827 7.048551 7.999975 31 C 8.198468 10.559922 11.175909 10.608396 11.573838 32 H 7.360593 6.779742 5.439376 4.591872 3.648231 33 H 7.421564 7.285823 2.759417 4.939686 4.600820 34 H 3.022032 2.592189 4.483365 2.429860 2.781083 35 H 6.231316 2.672174 4.491617 6.023298 6.351348 36 H 3.734845 5.608807 3.039344 3.327277 4.057636 37 H 2.446451 6.583795 8.092437 5.294199 6.157737 38 H 4.433836 8.163581 9.370929 7.229285 8.159259 39 H 6.779069 9.924454 11.073615 9.500583 10.453143 40 H 7.123301 8.915301 8.851131 9.049921 9.981615 41 H 4.918786 6.874344 6.578996 6.601323 7.521262 42 H 5.275766 6.505559 2.260638 3.352521 3.523877 43 H 4.703023 6.973777 3.833528 2.599847 2.704541 6 7 8 9 10 6 N 0.000000 7 N 2.252311 0.000000 8 N 2.186807 1.354668 0.000000 9 N 8.184092 6.621725 6.151233 0.000000 10 N 15.681123 14.238673 13.681858 7.618392 0.000000 11 C 1.354677 1.321081 2.090537 7.813716 15.413233 12 C 1.322467 2.200078 1.340690 7.195922 14.604129 13 C 3.609881 2.432701 1.452894 4.911374 12.369127 14 C 4.481132 2.871828 2.438674 3.779774 11.382595 15 C 4.926694 3.738724 3.287641 3.586630 10.941882 16 C 5.550049 4.224198 4.206865 3.991288 11.060396 17 C 6.150379 5.186668 5.149440 4.761877 11.237301 18 C 6.428379 5.862130 5.524135 5.009382 11.059146 19 C 5.680380 5.366186 4.757025 4.977243 11.295821 20 C 4.769331 4.270387 3.539573 4.481122 11.391535 21 C 5.780520 4.333624 3.761854 2.408442 9.953791 22 C 7.085771 5.394747 5.047686 1.301468 8.877383 23 C 9.194176 7.255920 7.183799 2.306864 7.768659 24 C 9.301877 7.567634 7.257862 1.376944 6.866000 25 C 10.628907 8.981068 8.587009 2.459193 5.390256 26 C 11.807152 10.040022 9.744830 3.736945 4.831834 27 C 13.040857 11.342276 10.981976 4.876445 3.509251 28 C 13.214917 11.691965 11.193964 5.074488 2.595237 29 C 12.181794 10.805308 10.209601 4.228918 3.510462 30 C 10.855462 9.431922 8.869713 2.845387 4.833229 31 C 14.573401 13.098180 12.564622 6.476474 1.159791 32 H 2.150476 2.100290 3.131221 8.565064 16.164012 33 H 2.150118 3.228136 2.129112 7.343407 14.526557 34 H 5.853132 4.201936 4.460157 4.102044 11.177038 35 H 7.467646 6.944339 6.606651 5.430487 10.758978 36 H 6.030845 4.880486 4.037370 2.570291 9.725804 37 H 10.054591 8.034042 8.076842 3.349663 7.731535 38 H 11.850370 9.953029 9.787404 4.090935 5.633239 39 H 13.950831 12.179314 11.880606 5.838996 3.490920 40 H 12.497814 11.280320 10.588985 4.861905 3.493138 41 H 10.078868 8.807527 8.150670 2.478404 5.649737 42 H 3.933204 3.307507 2.068398 4.962393 12.159555 43 H 4.154980 2.793112 2.085035 5.130892 12.479394 11 12 13 14 15 11 C 0.000000 12 C 2.092158 0.000000 13 C 3.480991 2.537419 0.000000 14 C 4.057253 3.614908 1.517758 0.000000 15 C 4.662028 4.124670 2.691163 1.570684 0.000000 16 C 5.049688 5.043605 3.894445 2.590591 1.479806 17 C 5.782831 5.747609 4.992579 3.828013 2.451823 18 C 6.359983 5.892156 5.311068 4.373049 2.813284 19 C 5.837601 4.978819 4.516245 3.893490 2.433469 20 C 4.888980 3.912920 3.184986 2.686307 1.470030 21 C 5.479267 4.794430 2.598794 1.469543 1.584042 22 C 6.612152 6.178146 3.885784 2.621240 2.680530 23 C 8.507210 8.408616 6.088450 4.794681 4.887631 24 C 8.798049 8.382186 6.045985 4.836341 4.719527 25 C 10.197210 9.653520 7.328640 6.190762 5.947851 26 C 11.284951 10.870355 8.493536 7.334540 7.187519 27 C 12.576109 12.063380 9.702491 8.585475 8.354978 28 C 12.883691 12.173553 9.895957 8.853015 8.476657 29 C 11.951613 11.107625 8.922961 7.939288 7.462640 30 C 10.587678 9.804350 7.595615 6.570096 6.132444 31 C 14.279846 13.510293 11.257048 10.248048 9.831870 32 H 1.080203 3.136216 4.463173 4.873810 5.430831 33 H 3.150208 1.079563 2.876746 4.063631 4.431542 34 H 5.116940 5.456660 4.160552 2.759513 2.219741 35 H 7.420871 6.942932 6.348359 5.372677 3.805412 36 H 5.952779 4.892958 2.757007 2.178425 2.211829 37 H 9.280718 9.332492 7.031594 5.735939 5.864773 38 H 11.217744 10.982130 8.579956 7.388738 7.383728 39 H 13.428845 12.998974 10.608300 9.477518 9.304187 40 H 12.375970 11.388659 9.316588 8.419480 7.843589 41 H 9.910718 8.999237 6.899713 5.948122 5.403777 42 H 4.145442 2.666269 1.086398 2.176400 2.905383 43 H 3.904057 3.175199 1.093001 2.120648 3.560891 16 17 18 19 20 16 C 0.000000 17 C 1.346400 0.000000 18 C 2.412866 1.449181 0.000000 19 C 2.772658 2.381078 1.350118 0.000000 20 C 2.440518 2.730526 2.350614 1.335755 0.000000 21 C 2.639627 3.732624 4.054902 3.638295 2.644947 22 C 3.100813 4.135058 4.640656 4.578007 3.861022 23 C 4.748712 5.590562 6.309187 6.615004 6.126468 24 C 4.819431 5.536560 5.946639 6.131955 5.729621 25 C 6.056300 6.587538 6.803220 7.013478 6.773112 26 C 7.171250 7.702891 8.028491 8.334868 8.100390 27 C 8.360190 8.780031 8.970092 9.279193 9.146572 28 C 8.592748 8.894602 8.856725 9.087416 9.061571 29 C 7.696629 7.957969 7.771218 7.899617 7.904229 30 C 6.388239 6.754478 6.668351 6.773090 6.673040 31 C 9.949560 10.175177 10.051677 10.286510 10.334600 32 H 5.578491 6.237990 6.942782 6.575164 5.731862 33 H 5.522777 6.137485 6.035403 4.945652 3.930585 34 H 1.082034 2.111733 3.398040 3.854525 3.429477 35 H 3.307182 2.186103 1.088457 2.159849 3.326935 36 H 3.478972 4.385726 4.370530 3.695263 2.711676 37 H 5.577226 6.363953 7.170122 7.581725 7.136642 38 H 7.269933 7.892120 8.399021 8.758025 8.443321 39 H 9.244572 9.674341 9.935628 10.295122 10.154432 40 H 8.157150 8.315578 7.942160 7.995387 8.094811 41 H 5.797244 6.124567 5.883842 5.863726 5.783313 42 H 4.304752 5.247012 5.269381 4.266096 2.962127 43 H 4.680915 5.880293 6.294736 5.549961 4.219311 21 22 23 24 25 21 C 0.000000 22 C 1.477153 0.000000 23 C 3.889247 2.423874 0.000000 24 C 3.612191 2.217251 1.367359 0.000000 25 C 4.863770 3.588606 2.539929 1.475897 0.000000 26 C 6.093501 4.721503 3.029757 2.508580 1.400429 27 C 7.278761 5.973956 4.411034 3.779784 2.421913 28 C 7.450191 6.309385 5.210518 4.270784 2.795020 29 C 6.490094 5.520761 4.950571 3.765075 2.421810 30 C 5.130564 4.135885 3.768303 2.485931 1.399889 31 C 8.828366 7.727490 6.621908 5.706215 4.230465 32 H 6.304974 7.325801 9.050340 9.461557 10.889506 33 H 5.010963 6.462650 8.797728 8.609892 9.786103 34 H 2.962562 3.079902 4.316036 4.690170 6.019531 35 H 4.885586 5.277345 6.696225 6.245466 6.910520 36 H 1.085143 2.128390 4.478823 3.909782 4.946445 37 H 4.932024 3.482960 1.080076 2.210874 2.943506 38 H 6.288643 4.841020 2.738704 2.738053 2.162304 39 H 8.220196 6.865900 5.072833 4.653786 3.404691 40 H 6.950827 6.156488 5.889951 4.632648 3.404650 41 H 4.480481 3.741652 4.033843 2.677736 2.146991 42 H 2.758374 4.154023 6.488019 6.216877 7.367281 43 H 3.076816 4.111415 6.090108 6.144412 7.430003 26 27 28 29 30 26 C 0.000000 27 C 1.385499 0.000000 28 C 2.408199 1.399635 0.000000 29 C 2.787589 2.425000 1.399015 0.000000 30 C 2.412719 2.787793 2.408279 1.386057 0.000000 31 C 3.720289 2.454083 1.435446 2.454699 3.721193 32 H 11.919402 13.236851 13.612959 12.730826 11.357105 33 H 11.056826 12.181249 12.176293 11.041167 9.793301 34 H 6.990239 8.252179 8.658467 7.906331 6.579249 35 H 8.089280 8.909507 8.703685 7.627981 6.657866 36 H 6.250218 7.318801 7.318953 6.247398 4.960171 37 H 2.923913 4.254135 5.283868 5.303709 4.304041 38 H 1.084356 2.131403 3.384877 3.871783 3.401476 39 H 2.147077 1.083965 2.156788 3.406798 3.871741 40 H 3.871655 3.406926 2.156191 1.084074 2.147689 41 H 3.391951 3.871096 3.392890 2.145205 1.083341 42 H 8.609922 9.730024 9.774223 8.704845 7.438288 43 H 8.498980 9.723578 10.003596 9.119320 7.804295 31 32 33 34 35 31 C 0.000000 32 H 15.022062 0.000000 33 H 13.465052 4.165620 0.000000 34 H 10.046664 5.512308 6.079400 0.000000 35 H 9.808810 7.970323 7.032246 4.190593 0.000000 36 H 8.636663 6.876036 4.876301 3.972008 5.134143 37 H 6.623879 9.745218 9.775783 5.018199 7.497470 38 H 4.583469 11.782906 11.262607 6.929028 8.530695 39 H 2.674934 14.052404 13.153493 9.056150 9.862474 40 H 2.676019 13.196865 11.227952 8.489869 7.722031 41 H 4.597153 10.724825 8.921422 6.142343 5.904648 42 H 11.081851 5.194619 2.573167 4.781402 6.252568 43 H 11.366359 4.810905 3.530160 4.758659 7.315565 36 37 38 39 40 36 H 0.000000 37 H 5.551285 0.000000 38 H 6.588961 2.281062 0.000000 39 H 8.308916 4.708382 2.454777 0.000000 40 H 6.577745 6.321364 4.955819 4.301701 0.000000 41 H 4.180371 4.774916 4.295211 4.955047 2.476677 42 H 2.493521 7.494856 8.824151 10.685855 8.982424 43 H 3.218106 6.969079 8.504740 10.575887 9.574961 41 42 43 41 H 0.000000 42 H 6.643220 0.000000 43 H 7.204015 1.776959 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3249914 0.0642611 0.0618947 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.0082886721 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2862.9741676043 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ 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-94797.chk" B after Tr= -0.000006 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= 36561243. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 221. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 1876 1314. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 46. Iteration 1 A^-1*A deviation from orthogonality is 2.46D-15 for 1957 1833. Error on total polarization charges = 0.00838 SCF Done: E(RwB97XD) = -1754.31092692 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 0.000001524 -0.000000350 0.000000114 2 9 -0.000000284 -0.000002486 -0.000000179 3 9 -0.000001455 0.000001040 -0.000000082 4 8 0.000001569 0.000000465 -0.000000104 5 1 0.000001583 0.000000566 0.000000315 6 7 0.000000708 0.000001773 -0.000000055 7 7 0.000000993 0.000001452 0.000000240 8 7 0.000000742 0.000001620 0.000000002 9 7 -0.000000083 0.000000034 -0.000000073 10 7 -0.000001657 -0.000001373 -0.000000174 11 6 0.000001114 0.000001365 0.000000305 12 6 -0.000000326 0.000002119 0.000000200 13 6 0.000000386 0.000001861 0.000000212 14 6 0.000000320 0.000001014 0.000000176 15 6 -0.000000124 0.000000040 -0.000000011 16 6 0.000000010 -0.000000741 -0.000000148 17 6 -0.000000212 -0.000001766 -0.000000118 18 6 -0.000001489 -0.000001170 -0.000000168 19 6 -0.000001853 -0.000000531 -0.000000144 20 6 -0.000001052 0.000000168 -0.000000043 21 6 0.000000221 0.000000668 0.000000148 22 6 0.000000445 0.000000183 0.000000046 23 6 0.000001462 -0.000000693 0.000000043 24 6 0.000000523 -0.000000423 0.000000030 25 6 0.000000050 -0.000000591 -0.000000042 26 6 0.000000569 -0.000001005 -0.000000065 27 6 0.000000135 -0.000001100 0.000000051 28 6 -0.000000804 -0.000001089 -0.000000187 29 6 -0.000001359 -0.000000647 -0.000000071 30 6 -0.000000902 -0.000000620 -0.000000121 31 6 -0.000001214 -0.000001285 -0.000000211 32 1 0.000001628 0.000001082 0.000000194 33 1 -0.000000664 0.000002369 0.000000104 34 1 0.000000878 -0.000001010 -0.000000040 35 1 -0.000001906 -0.000001983 -0.000000206 36 1 -0.000000512 0.000001044 0.000000027 37 1 0.000001935 -0.000001056 0.000000081 38 1 0.000001330 -0.000001049 0.000000055 39 1 0.000000576 -0.000001411 -0.000000063 40 1 -0.000002099 -0.000000645 -0.000000216 41 1 -0.000001328 -0.000000265 -0.000000129 42 1 -0.000000288 0.000002113 0.000000115 43 1 0.000000906 0.000002312 0.000000189 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002486 RMS 0.000000967 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000211 RMS 0.000000062 Search for a local minimum. Step number 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= 1.46D-11 DEPred=-2.03D-11 R=-7.15D-01 Trust test=-7.15D-01 RLast= 1.38D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 0 0 -1 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 0 ITU= -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 -1 ITU= 0 -1 -1 0 -1 -1 0 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 0 ITU= 0 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 -1 -1 0 0 0 -1 -1 0 ITU= -1 -1 0 0 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 -1 0 0 0 -1 Eigenvalues --- 0.00221 0.00268 0.00364 0.00982 0.01164 Eigenvalues --- 0.01276 0.01558 0.01590 0.01688 0.01818 Eigenvalues --- 0.01867 0.01975 0.01990 0.02057 0.02102 Eigenvalues --- 0.02117 0.02144 0.02158 0.02165 0.02198 Eigenvalues --- 0.02212 0.02226 0.02257 0.02274 0.02391 Eigenvalues --- 0.02466 0.02530 0.02553 0.02601 0.02808 Eigenvalues --- 0.03241 0.03550 0.05079 0.05411 0.05500 Eigenvalues --- 0.05827 0.06322 0.06630 0.07126 0.07309 Eigenvalues --- 0.07927 0.08263 0.09242 0.10426 0.12347 Eigenvalues --- 0.13162 0.15153 0.15855 0.15914 0.15969 Eigenvalues --- 0.15994 0.16002 0.16010 0.16038 0.16131 Eigenvalues --- 0.16734 0.17801 0.19288 0.20636 0.20838 Eigenvalues --- 0.22017 0.22683 0.22863 0.22987 0.23846 Eigenvalues --- 0.24036 0.24290 0.24661 0.24779 0.25018 Eigenvalues --- 0.25125 0.25535 0.25858 0.26033 0.28261 Eigenvalues --- 0.29539 0.30095 0.30459 0.30981 0.32474 Eigenvalues --- 0.33237 0.34041 0.34414 0.34843 0.35014 Eigenvalues --- 0.35158 0.35204 0.35291 0.35391 0.35418 Eigenvalues --- 0.35447 0.35474 0.35625 0.35705 0.35792 Eigenvalues --- 0.36005 0.36223 0.36906 0.40672 0.42211 Eigenvalues --- 0.42425 0.42616 0.44231 0.45842 0.46643 Eigenvalues --- 0.46832 0.47933 0.48364 0.49100 0.50498 Eigenvalues --- 0.51287 0.51421 0.52036 0.52742 0.53523 Eigenvalues --- 0.55032 0.56215 0.56862 0.58200 0.61259 Eigenvalues --- 0.64732 0.68179 1.28582 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 163 162 161 160 159 158 157 156 155 154 RFO step: Lambda=-6.79929259D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.73162 0.26838 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003277 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29304 0.00000 0.00000 0.00000 0.00000 3.29304 R2 3.24018 -0.00000 -0.00000 -0.00000 -0.00000 3.24018 R3 2.53678 0.00000 -0.00000 0.00000 0.00000 2.53678 R4 2.55221 -0.00000 -0.00000 -0.00000 -0.00000 2.55221 R5 1.84800 -0.00000 -0.00000 -0.00000 -0.00000 1.84800 R6 2.60080 0.00000 0.00000 0.00000 0.00000 2.60080 R7 2.55997 0.00000 0.00000 0.00000 0.00000 2.55997 R8 2.49910 0.00000 0.00000 0.00000 0.00000 2.49910 R9 2.55995 -0.00000 -0.00000 -0.00000 -0.00000 2.55995 R10 2.49648 0.00000 -0.00000 -0.00000 -0.00000 2.49648 R11 2.53354 -0.00000 -0.00000 -0.00000 -0.00000 2.53354 R12 2.74557 0.00000 0.00000 0.00000 0.00000 2.74557 R13 2.45942 -0.00000 -0.00000 -0.00000 -0.00000 2.45942 R14 2.60205 -0.00000 0.00000 0.00000 0.00000 2.60205 R15 2.19169 0.00000 0.00000 0.00000 0.00000 2.19169 R16 2.04129 -0.00000 -0.00000 -0.00000 -0.00000 2.04129 R17 2.04008 -0.00000 0.00000 -0.00000 0.00000 2.04008 R18 2.86815 0.00000 -0.00000 0.00000 -0.00000 2.86815 R19 2.05299 0.00000 0.00000 0.00000 0.00000 2.05300 R20 2.06547 -0.00000 0.00000 0.00000 0.00000 2.06547 R21 2.96816 -0.00000 -0.00000 -0.00000 -0.00000 2.96816 R22 2.77703 -0.00000 0.00000 0.00000 0.00000 2.77703 R23 2.79643 -0.00000 0.00000 0.00000 0.00000 2.79643 R24 2.77795 -0.00000 0.00000 0.00000 0.00000 2.77796 R25 2.99340 -0.00000 -0.00000 -0.00000 -0.00000 2.99340 R26 2.54433 -0.00000 -0.00000 -0.00000 -0.00000 2.54433 R27 2.04475 -0.00000 0.00000 0.00000 0.00000 2.04475 R28 2.73856 0.00000 0.00000 0.00000 0.00000 2.73856 R29 2.55135 -0.00000 -0.00000 -0.00000 -0.00000 2.55135 R30 2.05689 -0.00000 -0.00000 -0.00000 -0.00000 2.05689 R31 2.52421 0.00000 -0.00000 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0.00885 -0.00000 -0.00000 0.00000 0.00000 0.00885 D92 -3.12024 0.00000 0.00000 0.00000 0.00000 -3.12023 D93 3.13425 0.00000 0.00000 -0.00000 -0.00000 3.13425 D94 -0.00632 0.00000 0.00000 0.00000 0.00000 -0.00632 D95 -0.00689 0.00000 -0.00000 -0.00000 -0.00000 -0.00689 D96 3.13573 0.00000 0.00000 -0.00000 -0.00000 3.13573 D97 -0.00478 0.00000 0.00000 0.00000 0.00000 -0.00478 D98 -3.14010 0.00000 0.00000 0.00000 0.00000 -3.14010 D99 3.12451 -0.00000 -0.00000 -0.00000 -0.00000 3.12451 D100 -0.01082 -0.00000 -0.00000 -0.00000 -0.00000 -0.01082 D101 -0.00135 -0.00000 -0.00000 -0.00000 -0.00000 -0.00135 D102 -3.13954 -0.00000 -0.00000 -0.00000 -0.00000 -3.13954 D103 3.13399 -0.00000 -0.00000 -0.00000 -0.00000 3.13399 D104 -0.00420 -0.00000 -0.00000 -0.00000 -0.00000 -0.00420 D105 0.00328 -0.00000 -0.00000 0.00000 -0.00000 0.00328 D106 -3.14003 -0.00000 -0.00000 0.00000 -0.00000 -3.14003 D107 3.14146 -0.00000 0.00000 0.00000 0.00000 3.14146 D108 -0.00185 -0.00000 0.00000 0.00000 0.00000 -0.00185 D109 0.00090 0.00000 0.00000 0.00000 0.00000 0.00090 D110 3.14146 0.00000 -0.00000 0.00000 0.00000 3.14146 D111 -3.13897 0.00000 0.00000 0.00000 0.00000 -3.13897 D112 0.00159 -0.00000 0.00000 0.00000 0.00000 0.00159 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000176 0.000006 NO RMS Displacement 0.000033 0.000004 NO Predicted change in Energy=-1.526682D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.698665 5.255599 7.297043 2 9 0 -1.098342 8.020889 3.889261 3 9 0 3.916410 9.708276 4.006357 4 8 0 3.114784 5.639112 4.848438 5 1 0 3.293419 5.419488 3.912394 6 7 0 5.245543 7.458534 0.932342 7 7 0 4.379158 6.034001 2.446603 8 7 0 4.970314 7.082080 3.068848 9 7 0 2.057554 7.509877 8.469822 10 7 0 -0.507744 9.397708 15.390461 11 6 0 4.568110 6.309407 1.168439 12 6 0 5.475815 7.918192 2.150787 13 6 0 4.955347 7.170352 4.518980 14 6 0 3.553393 6.928325 5.047694 15 6 0 2.441488 8.032684 4.942345 16 6 0 1.081362 7.560702 4.600115 17 6 0 0.136009 8.437696 4.212843 18 6 0 0.376391 9.857414 4.376391 19 6 0 1.664973 10.258643 4.339110 20 6 0 2.680470 9.398550 4.454196 21 6 0 3.101095 7.551021 6.299586 22 6 0 2.320478 6.882251 7.360419 23 6 0 1.044242 5.475800 8.866502 24 6 0 1.333885 6.725478 9.339878 25 6 0 0.939467 7.282815 10.648344 26 6 0 0.403393 6.470793 11.655541 27 6 0 0.027332 7.009768 12.875251 28 6 0 0.189731 8.380492 13.107029 29 6 0 0.730851 9.201250 12.111645 30 6 0 1.101369 8.651352 10.894484 31 6 0 -0.196000 8.943292 14.369952 32 1 0 4.204392 5.657432 0.387751 33 1 0 5.989645 8.831477 2.410297 34 1 0 0.851258 6.506422 4.679766 35 1 0 -0.454220 10.488475 4.687173 36 1 0 3.741240 8.326371 6.707731 37 1 0 0.481667 4.685457 9.341297 38 1 0 0.286167 5.404480 11.497233 39 1 0 -0.385529 6.374026 13.650078 40 1 0 0.857225 10.262461 12.293515 41 1 0 1.520963 9.280574 10.118823 42 1 0 5.341393 8.145032 4.803985 43 1 0 5.601837 6.391948 4.932250 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.204138 0.000000 3 F 5.964339 5.292327 0.000000 4 O 2.854495 4.933894 4.231998 0.000000 5 H 3.745123 5.104447 4.334818 0.977917 0.000000 6 N 7.612010 7.021716 4.034538 4.815209 4.104779 7 N 5.596224 6.002665 4.018366 2.742880 1.924838 8 N 5.649545 6.195404 2.981030 2.948235 2.507541 9 N 2.566316 5.585906 5.311387 4.210929 5.164033 10 N 9.355678 11.598363 12.217505 11.763673 12.728750 11 C 6.848650 6.514655 4.475578 4.012959 3.153741 12 C 6.916662 6.800910 3.013185 4.248058 3.756279 13 C 4.689338 6.145495 2.789845 2.416797 2.489071 14 C 3.361190 4.916737 2.990701 1.376282 1.906064 15 C 3.715991 3.693171 2.420554 2.488239 2.935196 16 C 3.601108 2.338417 3.605846 2.808732 3.154512 17 C 4.698928 1.342407 3.993550 4.136321 4.378251 18 C 5.608504 2.405193 3.562429 5.051306 5.330996 19 C 5.812138 3.584106 2.341495 4.868412 5.123606 20 C 5.119547 4.061591 1.350570 3.804921 4.062288 21 C 2.868918 4.864742 3.252290 2.400294 3.206104 22 C 1.742603 5.003375 4.667243 2.913137 3.869776 23 C 1.714631 5.986741 7.055793 4.523124 5.441061 24 C 2.542987 6.107621 6.634227 4.952255 5.916330 25 C 3.989637 7.098071 7.672095 6.408796 7.374692 26 C 4.706477 8.060590 9.018459 7.374279 8.331495 27 C 6.081683 9.112492 10.053067 8.708662 9.671045 28 C 6.767405 9.314273 9.923376 9.180165 10.146021 29 C 6.299620 8.505691 8.723564 8.433631 9.385957 30 C 4.982918 7.369488 7.515839 7.048553 7.999974 31 C 8.198467 10.559826 11.175922 10.608399 11.573839 32 H 7.360602 6.779785 5.439355 4.591874 3.648233 33 H 7.421570 7.285873 2.759436 4.939692 4.600826 34 H 3.022052 2.592190 4.483359 2.429862 2.781085 35 H 6.231318 2.672178 4.491618 6.023298 6.351354 36 H 3.734841 5.608800 3.039370 3.327278 4.057637 37 H 2.446451 6.583785 8.092451 5.294199 6.157738 38 H 4.433837 8.163559 9.370943 7.229288 8.159263 39 H 6.779070 9.924404 11.073629 9.500587 10.453146 40 H 7.123300 8.915176 8.851143 9.049922 9.981613 41 H 4.918784 6.874228 6.579008 6.601324 7.521259 42 H 5.275758 6.505561 2.260646 3.352521 3.523879 43 H 4.703008 6.973784 3.833532 2.599849 2.704548 6 7 8 9 10 6 N 0.000000 7 N 2.252311 0.000000 8 N 2.186807 1.354668 0.000000 9 N 8.184102 6.621724 6.151236 0.000000 10 N 15.681132 14.238672 13.681864 7.618392 0.000000 11 C 1.354677 1.321081 2.090537 7.813720 15.413234 12 C 1.322467 2.200077 1.340690 7.195932 14.604140 13 C 3.609881 2.432701 1.452894 4.911378 12.369137 14 C 4.481140 2.871825 2.438676 3.779775 11.382597 15 C 4.926713 3.738720 3.287644 3.586618 10.941864 16 C 5.550082 4.224203 4.206877 3.991261 11.060353 17 C 6.150430 5.186681 5.149459 4.761832 11.237222 18 C 6.428432 5.862142 5.524154 5.009332 11.059057 19 C 5.680419 5.366189 4.757037 4.977209 11.295763 20 C 4.769352 4.270381 3.539577 4.481112 11.391514 21 C 5.780530 4.333621 3.761856 2.408442 9.953792 22 C 7.085781 5.394746 5.047688 1.301467 8.877383 23 C 9.194186 7.255918 7.183799 2.306864 7.768659 24 C 9.301887 7.567633 7.257865 1.376944 6.866000 25 C 10.628916 8.981067 8.587013 2.459193 5.390256 26 C 11.807161 10.040022 9.744832 3.736944 4.831834 27 C 13.040866 11.342275 10.981978 4.876445 3.509251 28 C 13.214926 11.691964 11.193969 5.074488 2.595237 29 C 12.181803 10.805306 10.209609 4.228919 3.510462 30 C 10.855472 9.431920 8.869720 2.845389 4.833229 31 C 14.573410 13.098179 12.564628 6.476474 1.159791 32 H 2.150476 2.100290 3.131220 8.565065 16.164009 33 H 2.150119 3.228136 2.129111 7.343420 14.526574 34 H 5.853158 4.201938 4.460165 4.102023 11.177003 35 H 7.467704 6.944352 6.606669 5.430422 10.758857 36 H 6.030853 4.880483 4.037370 2.570297 9.725812 37 H 10.054601 8.034041 8.076842 3.349663 7.731534 38 H 11.850379 9.953029 9.787404 4.090932 5.633239 39 H 13.950840 12.179314 11.880607 5.838995 3.490920 40 H 12.497823 11.280317 10.588995 4.861906 3.493138 41 H 10.078878 8.807524 8.150678 2.478407 5.649737 42 H 3.933203 3.307507 2.068398 4.962397 12.159567 43 H 4.154975 2.793119 2.085035 5.130899 12.479412 11 12 13 14 15 11 C 0.000000 12 C 2.092157 0.000000 13 C 3.480992 2.537419 0.000000 14 C 4.057256 3.614915 1.517758 0.000000 15 C 4.662035 4.124687 2.691160 1.570682 0.000000 16 C 5.049708 5.043632 3.894447 2.590591 1.479807 17 C 5.782865 5.747651 4.992585 3.828014 2.451823 18 C 6.360017 5.892200 5.311071 4.373048 2.813283 19 C 5.837621 4.978854 4.516244 3.893487 2.433467 20 C 4.888986 3.912941 3.184985 2.686307 1.470031 21 C 5.479271 4.794439 2.598791 1.469543 1.584041 22 C 6.612157 6.178155 3.885783 2.621240 2.680527 23 C 8.507215 8.408623 6.088447 4.794680 4.887633 24 C 8.798053 8.382194 6.045987 4.836342 4.719520 25 C 10.197214 9.653529 7.328645 6.190763 5.947839 26 C 11.284955 10.870362 8.493537 7.334540 7.187513 27 C 12.576113 12.063388 9.702493 8.585475 8.354969 28 C 12.883693 12.173564 9.895965 8.853017 8.476642 29 C 11.951613 11.107638 8.922974 7.939290 7.462619 30 C 10.587679 9.804363 7.595627 6.570098 6.132424 31 C 14.279847 13.510304 11.257057 10.248050 9.831853 32 H 1.080203 3.136216 4.463174 4.873812 5.430836 33 H 3.150208 1.079563 2.876744 4.063641 4.431564 34 H 5.116955 5.456681 4.160553 2.759512 2.219742 35 H 7.420909 6.942976 6.348358 5.372672 3.805410 36 H 5.952781 4.892964 2.757003 2.178426 2.211831 37 H 9.280724 9.332499 7.031590 5.735938 5.864777 38 H 11.217750 10.982134 8.579951 7.388737 7.383728 39 H 13.428850 12.998980 10.608300 9.477519 9.304181 40 H 12.375969 11.388674 9.316605 8.419483 7.843564 41 H 9.910717 8.999253 6.899730 5.948126 5.403751 42 H 4.145441 2.666268 1.086398 2.176399 2.905377 43 H 3.904059 3.175191 1.093001 2.120648 3.560888 16 17 18 19 20 16 C 0.000000 17 C 1.346399 0.000000 18 C 2.412866 1.449183 0.000000 19 C 2.772654 2.381075 1.350117 0.000000 20 C 2.440518 2.730526 2.350615 1.335755 0.000000 21 C 2.639625 3.732616 4.054891 3.638287 2.644949 22 C 3.100804 4.135039 4.640635 4.577993 3.861021 23 C 4.748710 5.590550 6.309172 6.614995 6.126471 24 C 4.819410 5.536522 5.946597 6.131929 5.729615 25 C 6.056271 6.587485 6.803161 7.013440 6.773100 26 C 7.171232 7.702853 8.028446 8.334840 8.100383 27 C 8.360166 8.779983 8.970036 9.279157 9.146561 28 C 8.592709 8.894532 8.856646 9.087365 9.061553 29 C 7.696579 7.957884 7.771122 7.899554 7.904206 30 C 6.388191 6.754398 6.668261 6.773032 6.673018 31 C 9.949518 10.175102 10.051592 10.286455 10.334580 32 H 5.578509 6.238024 6.942816 6.575183 5.731865 33 H 5.522809 6.137532 6.035453 4.945697 3.930615 34 H 1.082034 2.111733 3.398041 3.854522 3.429476 35 H 3.307181 2.186104 1.088457 2.159849 3.326935 36 H 3.478971 4.385720 4.370519 3.695257 2.711681 37 H 5.577228 6.363947 7.170112 7.581721 7.136648 38 H 7.269929 7.892103 8.398997 8.758010 8.443320 39 H 9.244554 9.674303 9.935581 10.295092 10.154424 40 H 8.157091 8.315478 7.942047 7.995313 8.094781 41 H 5.797184 6.124471 5.883733 5.863655 5.783284 42 H 4.304750 5.247011 5.269377 4.266090 2.962122 43 H 4.680918 5.880297 6.294736 5.549958 4.219309 21 22 23 24 25 21 C 0.000000 22 C 1.477153 0.000000 23 C 3.889247 2.423874 0.000000 24 C 3.612191 2.217251 1.367359 0.000000 25 C 4.863770 3.588605 2.539929 1.475897 0.000000 26 C 6.093500 4.721502 3.029759 2.508580 1.400429 27 C 7.278759 5.973956 4.411035 3.779784 2.421913 28 C 7.450191 6.309385 5.210518 4.270784 2.795020 29 C 6.490095 5.520762 4.950570 3.765075 2.421810 30 C 5.130567 4.135886 3.768302 2.485931 1.399889 31 C 8.828367 7.727490 6.621908 5.706215 4.230465 32 H 6.304978 7.325805 9.050346 9.461560 10.889507 33 H 5.010974 6.462661 8.797736 8.609903 9.786116 34 H 2.962562 3.079896 4.316037 4.690155 6.019508 35 H 4.885569 5.277314 6.696199 6.245408 6.910439 36 H 1.085143 2.128391 4.478822 3.909785 4.946451 37 H 4.932025 3.482960 1.080076 2.210874 2.943505 38 H 6.288640 4.841019 2.738707 2.738053 2.162304 39 H 8.220194 6.865899 5.072835 4.653786 3.404691 40 H 6.950830 6.156489 5.889950 4.632647 3.404650 41 H 4.480485 3.741653 4.033841 2.677736 2.146991 42 H 2.758370 4.154022 6.488016 6.216879 7.367286 43 H 3.076811 4.111413 6.090101 6.144415 7.430011 26 27 28 29 30 26 C 0.000000 27 C 1.385499 0.000000 28 C 2.408199 1.399635 0.000000 29 C 2.787589 2.425000 1.399015 0.000000 30 C 2.412719 2.787793 2.408279 1.386057 0.000000 31 C 3.720289 2.454083 1.435446 2.454699 3.721193 32 H 11.919406 13.236854 13.612957 12.730822 11.357101 33 H 11.056834 12.181259 12.176308 11.041187 9.793320 34 H 6.990228 8.252162 8.658436 7.906289 6.579209 35 H 8.089216 8.909429 8.703577 7.627852 6.657746 36 H 6.250217 7.318802 7.318960 6.247411 4.960185 37 H 2.923915 4.254136 5.283868 5.303707 4.304038 38 H 1.084356 2.131403 3.384877 3.871783 3.401476 39 H 2.147077 1.083965 2.156788 3.406798 3.871741 40 H 3.871655 3.406926 2.156191 1.084074 2.147689 41 H 3.391951 3.871096 3.392890 2.145205 1.083341 42 H 8.609921 9.730026 9.774232 8.704860 7.438302 43 H 8.498981 9.723583 10.003610 9.119341 7.804315 31 32 33 34 35 31 C 0.000000 32 H 15.022060 0.000000 33 H 13.465068 4.165620 0.000000 34 H 10.046630 5.512322 6.079424 0.000000 35 H 9.808694 7.970362 7.032297 4.190593 0.000000 36 H 8.636671 6.876038 4.876310 3.972008 5.134124 37 H 6.623879 9.745225 9.775790 5.018205 7.497451 38 H 4.583469 11.782915 11.262610 6.929030 8.530656 39 H 2.674934 14.052409 13.153501 9.056139 9.862407 40 H 2.676019 13.196857 11.227976 8.489819 7.721878 41 H 4.597153 10.724818 8.921446 6.142293 5.904507 42 H 11.081862 5.194618 2.573166 4.781400 6.252559 43 H 11.366375 4.810909 3.530148 4.758661 7.315559 36 37 38 39 40 36 H 0.000000 37 H 5.551283 0.000000 38 H 6.588954 2.281069 0.000000 39 H 8.308914 4.708385 2.454777 0.000000 40 H 6.577763 6.321361 4.955820 4.301701 0.000000 41 H 4.180393 4.774912 4.295211 4.955047 2.476678 42 H 2.493516 7.494852 8.824144 10.685853 8.982445 43 H 3.218096 6.969071 8.504731 10.575887 9.574989 41 42 43 41 H 0.000000 42 H 6.643241 0.000000 43 H 7.204043 1.776959 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3249921 0.0642613 0.0618947 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.0086654319 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2862.9745443540 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ 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-94797.chk" B after Tr= 0.000002 0.000001 0.000001 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36561243. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1653. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 1876 1314. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1653. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 1919 70. Error on total polarization charges = 0.00838 SCF Done: E(RwB97XD) = -1754.31092692 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 0.000001596 -0.000000232 0.000000047 2 9 -0.000000154 -0.000002421 -0.000000173 3 9 -0.000001376 0.000001057 -0.000000068 4 8 0.000001392 0.000000484 0.000000218 5 1 0.000001654 0.000000702 0.000000150 6 7 0.000000282 0.000001782 0.000000224 7 7 0.000001229 0.000001310 0.000000187 8 7 0.000000488 0.000001710 0.000000221 9 7 0.000000107 0.000000000 0.000000089 10 7 -0.000001559 -0.000001415 -0.000000180 11 6 0.000001199 0.000001392 0.000000084 12 6 -0.000000004 0.000002110 0.000000076 13 6 0.000000483 0.000001774 0.000000103 14 6 0.000000746 0.000000988 0.000000058 15 6 -0.000000399 -0.000000054 -0.000000128 16 6 0.000000209 -0.000000938 -0.000000003 17 6 -0.000000578 -0.000001489 -0.000000091 18 6 -0.000001610 -0.000001512 -0.000000180 19 6 -0.000001654 -0.000000344 -0.000000170 20 6 -0.000001010 0.000000165 -0.000000014 21 6 -0.000000134 0.000000620 0.000000069 22 6 0.000000549 0.000000062 0.000000012 23 6 0.000001340 -0.000000708 0.000000097 24 6 0.000000492 -0.000000422 -0.000000023 25 6 0.000000037 -0.000000696 -0.000000038 26 6 0.000000552 -0.000000983 0.000000025 27 6 0.000000132 -0.000001222 -0.000000116 28 6 -0.000000789 -0.000000983 -0.000000055 29 6 -0.000001308 -0.000000746 -0.000000169 30 6 -0.000000903 -0.000000431 -0.000000082 31 6 -0.000001346 -0.000001248 -0.000000265 32 1 0.000001629 0.000001063 0.000000208 33 1 -0.000000670 0.000002437 0.000000093 34 1 0.000000859 -0.000001009 0.000000008 35 1 -0.000001940 -0.000001934 -0.000000308 36 1 -0.000000535 0.000001130 -0.000000002 37 1 0.000001919 -0.000001028 0.000000080 38 1 0.000001311 -0.000001046 0.000000024 39 1 0.000000550 -0.000001412 -0.000000046 40 1 -0.000002068 -0.000000622 -0.000000193 41 1 -0.000001305 -0.000000286 -0.000000101 42 1 -0.000000306 0.000002091 0.000000105 43 1 0.000000893 0.000002302 0.000000226 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002437 RMS 0.000000963 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000181 RMS 0.000000042 Search for a local minimum. Step number 164 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 164 DE= 8.19D-12 DEPred=-1.53D-11 R=-5.36D-01 Trust test=-5.36D-01 RLast= 1.09D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 0 0 0 -1 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 ITU= 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 ITU= -1 0 -1 -1 0 -1 -1 0 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 ITU= 0 0 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 -1 -1 0 0 0 -1 -1 ITU= 0 -1 -1 0 0 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 -1 0 0 0 Eigenvalues --- 0.00221 0.00268 0.00364 0.00982 0.01164 Eigenvalues --- 0.01276 0.01558 0.01590 0.01688 0.01818 Eigenvalues --- 0.01867 0.01975 0.01990 0.02057 0.02102 Eigenvalues --- 0.02117 0.02144 0.02158 0.02165 0.02198 Eigenvalues --- 0.02212 0.02226 0.02257 0.02274 0.02391 Eigenvalues --- 0.02466 0.02530 0.02553 0.02601 0.02808 Eigenvalues --- 0.03241 0.03550 0.05079 0.05411 0.05500 Eigenvalues --- 0.05827 0.06322 0.06630 0.07126 0.07309 Eigenvalues --- 0.07927 0.08263 0.09242 0.10426 0.12347 Eigenvalues --- 0.13162 0.15153 0.15855 0.15914 0.15969 Eigenvalues --- 0.15994 0.16002 0.16010 0.16038 0.16131 Eigenvalues --- 0.16734 0.17801 0.19288 0.20636 0.20838 Eigenvalues --- 0.22017 0.22683 0.22863 0.22987 0.23846 Eigenvalues --- 0.24036 0.24290 0.24661 0.24779 0.25018 Eigenvalues --- 0.25125 0.25535 0.25858 0.26033 0.28261 Eigenvalues --- 0.29539 0.30095 0.30459 0.30981 0.32474 Eigenvalues --- 0.33237 0.34041 0.34414 0.34843 0.35014 Eigenvalues --- 0.35158 0.35204 0.35291 0.35391 0.35418 Eigenvalues --- 0.35447 0.35474 0.35625 0.35705 0.35792 Eigenvalues --- 0.36005 0.36223 0.36906 0.40672 0.42211 Eigenvalues --- 0.42425 0.42616 0.44231 0.45842 0.46643 Eigenvalues --- 0.46832 0.47933 0.48364 0.49100 0.50498 Eigenvalues --- 0.51287 0.51421 0.52036 0.52742 0.53523 Eigenvalues --- 0.55032 0.56215 0.56862 0.58200 0.61259 Eigenvalues --- 0.64732 0.68179 1.28582 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 164 163 162 161 160 159 158 157 156 155 RFO step: Lambda=-3.96785919D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.21486842D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004418 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29304 -0.00000 0.00000 -0.00000 -0.00000 3.29304 R2 3.24018 0.00000 0.00000 0.00000 0.00000 3.24018 R3 2.53678 -0.00000 0.00000 -0.00000 -0.00000 2.53678 R4 2.55221 -0.00000 0.00000 -0.00000 -0.00000 2.55221 R5 1.84800 -0.00000 0.00000 -0.00000 -0.00000 1.84800 R6 2.60080 -0.00000 0.00000 0.00000 0.00000 2.60080 R7 2.55997 -0.00000 0.00000 -0.00000 -0.00000 2.55997 R8 2.49910 -0.00000 0.00000 -0.00000 -0.00000 2.49910 R9 2.55995 0.00000 0.00000 -0.00000 -0.00000 2.55995 R10 2.49648 0.00000 0.00000 0.00000 0.00000 2.49648 R11 2.53354 0.00000 0.00000 0.00000 0.00000 2.53354 R12 2.74557 -0.00000 0.00000 -0.00000 -0.00000 2.74557 R13 2.45942 0.00000 0.00000 0.00000 0.00000 2.45942 R14 2.60205 -0.00000 0.00000 -0.00000 -0.00000 2.60205 R15 2.19169 0.00000 0.00000 0.00000 0.00000 2.19169 R16 2.04129 -0.00000 0.00000 -0.00000 -0.00000 2.04129 R17 2.04008 0.00000 0.00000 -0.00000 -0.00000 2.04008 R18 2.86815 0.00000 0.00000 -0.00000 -0.00000 2.86815 R19 2.05300 -0.00000 0.00000 -0.00000 -0.00000 2.05299 R20 2.06547 -0.00000 0.00000 -0.00000 -0.00000 2.06547 R21 2.96816 0.00000 0.00000 -0.00000 -0.00000 2.96816 R22 2.77703 -0.00000 0.00000 0.00000 0.00000 2.77703 R23 2.79643 -0.00000 0.00000 -0.00000 -0.00000 2.79643 R24 2.77796 -0.00000 0.00000 -0.00000 -0.00000 2.77796 R25 2.99340 -0.00000 0.00000 0.00000 0.00000 2.99341 R26 2.54433 0.00000 0.00000 0.00000 0.00000 2.54433 R27 2.04475 -0.00000 0.00000 -0.00000 -0.00000 2.04475 R28 2.73856 -0.00000 0.00000 -0.00000 -0.00000 2.73856 R29 2.55135 0.00000 0.00000 0.00000 0.00000 2.55135 R30 2.05689 0.00000 0.00000 0.00000 0.00000 2.05689 R31 2.52421 0.00000 0.00000 0.00000 0.00000 2.52421 R32 2.79142 -0.00000 0.00000 -0.00000 -0.00000 2.79141 R33 2.05062 0.00000 0.00000 -0.00000 -0.00000 2.05062 R34 2.58393 0.00000 0.00000 0.00000 0.00000 2.58393 R35 2.04105 -0.00000 0.00000 -0.00000 -0.00000 2.04105 R36 2.78904 0.00000 0.00000 0.00000 0.00000 2.78904 R37 2.64643 0.00000 0.00000 0.00000 0.00000 2.64643 R38 2.64541 0.00000 0.00000 0.00000 0.00000 2.64541 R39 2.61821 -0.00000 0.00000 -0.00000 -0.00000 2.61821 R40 2.04914 -0.00000 0.00000 -0.00000 -0.00000 2.04914 R41 2.64493 0.00000 0.00000 0.00000 0.00000 2.64493 R42 2.04840 0.00000 0.00000 -0.00000 -0.00000 2.04840 R43 2.64376 0.00000 0.00000 0.00000 0.00000 2.64376 R44 2.71260 -0.00000 0.00000 -0.00000 -0.00000 2.71260 R45 2.61927 -0.00000 0.00000 -0.00000 -0.00000 2.61927 R46 2.04860 0.00000 0.00000 -0.00000 -0.00000 2.04860 R47 2.04722 -0.00000 0.00000 -0.00000 -0.00000 2.04722 A1 1.55382 0.00000 0.00000 0.00000 0.00000 1.55382 A2 1.86580 -0.00000 0.00000 -0.00000 -0.00000 1.86579 A3 1.79398 0.00000 0.00000 0.00000 0.00000 1.79398 A4 1.79334 -0.00000 0.00000 -0.00000 -0.00000 1.79334 A5 1.90975 -0.00000 0.00000 0.00000 0.00000 1.90975 A6 2.09552 0.00000 0.00000 -0.00000 -0.00000 2.09552 A7 2.27767 -0.00000 0.00000 0.00000 0.00000 2.27767 A8 1.94989 -0.00000 0.00000 0.00000 0.00000 1.94989 A9 2.00092 -0.00000 0.00000 -0.00000 -0.00000 2.00092 A10 2.15845 0.00000 0.00000 0.00000 0.00000 2.15845 A11 2.12382 -0.00000 0.00000 -0.00000 -0.00000 2.12382 A12 1.92676 -0.00000 0.00000 -0.00000 -0.00000 1.92676 A13 2.21229 0.00000 0.00000 -0.00000 -0.00000 2.21229 A14 2.14413 0.00000 0.00000 0.00000 0.00000 2.14413 A15 1.92572 -0.00000 0.00000 -0.00000 -0.00000 1.92572 A16 1.88882 0.00000 0.00000 0.00000 0.00000 1.88882 A17 1.90501 0.00000 0.00000 0.00000 0.00000 1.90501 A18 1.96050 -0.00000 0.00000 0.00000 0.00000 1.96050 A19 1.87661 0.00000 0.00000 -0.00000 -0.00000 1.87661 A20 1.90664 -0.00000 0.00000 0.00000 0.00000 1.90664 A21 1.97503 0.00000 0.00000 -0.00000 -0.00000 1.97503 A22 2.00789 -0.00000 0.00000 -0.00000 -0.00000 2.00789 A23 2.00664 -0.00000 0.00000 -0.00000 -0.00000 2.00664 A24 2.11579 0.00000 0.00000 0.00000 0.00000 2.11579 A25 2.11004 0.00000 0.00000 0.00000 0.00000 2.11004 A26 2.02853 0.00000 0.00000 0.00000 0.00000 2.02853 A27 2.16575 -0.00000 0.00000 -0.00000 -0.00000 2.16575 A28 1.94870 0.00000 0.00000 0.00000 0.00000 1.94870 A29 2.07590 -0.00000 0.00000 0.00000 0.00000 2.07591 A30 2.09365 -0.00000 0.00000 -0.00001 -0.00001 2.09364 A31 2.09916 0.00000 0.00000 -0.00000 -0.00000 2.09916 A32 2.08197 -0.00000 0.00000 0.00000 0.00000 2.08197 A33 2.10193 -0.00000 0.00000 -0.00000 -0.00000 2.10193 A34 2.10913 0.00000 0.00000 0.00000 0.00000 2.10913 A35 2.07591 -0.00000 0.00000 -0.00000 -0.00000 2.07591 A36 2.08196 -0.00000 0.00000 0.00000 0.00000 2.08196 A37 2.03346 0.00000 0.00000 0.00000 0.00000 2.03346 A38 2.06421 -0.00000 0.00000 -0.00000 -0.00000 2.06420 A39 2.16991 0.00000 0.00000 -0.00000 -0.00000 2.16991 A40 2.13159 -0.00000 0.00000 -0.00000 -0.00000 2.13159 A41 2.06231 0.00000 0.00000 -0.00000 -0.00000 2.06231 A42 2.11704 -0.00000 0.00000 -0.00000 -0.00000 2.11704 A43 2.09820 -0.00000 0.00000 0.00000 0.00000 2.09820 A44 2.19272 0.00000 0.00000 0.00000 0.00000 2.19273 A45 2.02819 -0.00000 0.00000 -0.00000 -0.00000 2.02819 A46 2.13288 -0.00000 0.00000 0.00001 0.00001 2.13288 A47 1.92906 0.00000 0.00000 -0.00000 -0.00000 1.92906 A48 1.94456 0.00000 0.00000 -0.00000 -0.00000 1.94456 A49 1.99223 0.00000 0.00000 -0.00000 -0.00000 1.99223 A50 2.19576 -0.00000 0.00000 0.00000 0.00000 2.19576 A51 2.09509 -0.00000 0.00000 -0.00000 -0.00000 2.09509 A52 1.93201 -0.00000 0.00000 -0.00000 -0.00000 1.93201 A53 2.10273 0.00000 0.00000 -0.00000 -0.00000 2.10273 A54 2.24839 0.00000 0.00000 0.00000 0.00000 2.24839 A55 1.99678 0.00000 0.00000 -0.00000 -0.00000 1.99678 A56 2.07776 -0.00000 0.00000 -0.00000 -0.00000 2.07776 A57 2.20861 -0.00000 0.00000 0.00000 0.00000 2.20861 A58 2.11876 -0.00000 0.00000 0.00000 0.00000 2.11876 A59 2.08764 0.00000 0.00000 0.00000 0.00000 2.08765 A60 2.07678 0.00000 0.00000 -0.00000 -0.00000 2.07678 A61 2.10771 -0.00000 0.00000 0.00000 0.00000 2.10771 A62 2.10200 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3.12222 -0.00000 0.00000 0.00000 0.00000 3.12223 D5 -0.84981 -0.00000 0.00000 -0.00001 -0.00001 -0.84981 D6 1.68635 0.00000 0.00000 -0.00001 -0.00001 1.68634 D7 2.90929 -0.00000 0.00000 -0.00001 -0.00001 2.90928 D8 -0.00811 0.00000 0.00000 0.00000 0.00000 -0.00811 D9 3.13417 0.00000 0.00000 -0.00000 -0.00000 3.13417 D10 0.00724 -0.00000 0.00000 0.00000 0.00000 0.00725 D11 -3.13090 -0.00000 0.00000 -0.00000 -0.00000 -3.13091 D12 -0.00063 0.00000 0.00000 0.00000 0.00000 -0.00063 D13 3.11945 0.00000 0.00000 -0.00000 -0.00000 3.11944 D14 0.00553 -0.00000 0.00000 -0.00000 -0.00000 0.00553 D15 -3.13674 -0.00000 0.00000 -0.00000 -0.00000 -3.13674 D16 -0.00442 -0.00000 0.00000 -0.00000 -0.00000 -0.00442 D17 3.13389 -0.00000 0.00000 0.00000 0.00000 3.13389 D18 -3.12152 -0.00000 0.00000 0.00000 0.00000 -3.12152 D19 0.01678 -0.00000 0.00000 0.00000 0.00000 0.01679 D20 -0.84184 -0.00000 0.00000 0.00000 0.00000 -0.84184 D21 -2.99327 0.00000 0.00000 0.00000 0.00000 -2.99327 D22 1.21664 -0.00000 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-0.00001 -2.58445 D41 2.44868 0.00000 0.00000 -0.00001 -0.00001 2.44867 D42 -0.10131 0.00000 0.00000 -0.00001 -0.00001 -0.10132 D43 0.07857 -0.00000 0.00000 0.00001 0.00001 0.07858 D44 2.67211 -0.00000 0.00000 0.00000 0.00000 2.67211 D45 -2.39381 -0.00000 0.00000 0.00001 0.00001 -2.39380 D46 0.19973 -0.00000 0.00000 0.00000 0.00000 0.19973 D47 -2.89632 0.00000 0.00000 -0.00000 -0.00000 -2.89632 D48 0.26216 0.00000 0.00000 -0.00000 -0.00000 0.26216 D49 -0.27479 -0.00000 0.00000 -0.00000 -0.00000 -0.27479 D50 2.88370 -0.00000 0.00000 -0.00000 -0.00000 2.88370 D51 2.28132 0.00000 0.00000 -0.00000 -0.00000 2.28131 D52 -0.84338 0.00000 0.00000 -0.00001 -0.00001 -0.84339 D53 0.05888 0.00000 0.00000 0.00000 0.00000 0.05888 D54 3.08811 0.00000 0.00000 0.00000 0.00000 3.08811 D55 -2.51434 0.00000 0.00000 0.00000 0.00000 -2.51434 D56 0.51489 -0.00000 0.00000 0.00000 0.00000 0.51489 D57 1.21944 0.00000 0.00000 0.00000 0.00000 1.21944 D58 -2.03452 -0.00000 0.00000 0.00000 0.00000 -2.03452 D59 -0.22434 -0.00000 0.00000 0.00000 0.00000 -0.22433 D60 -2.56578 -0.00000 0.00000 0.00000 0.00000 -2.56578 D61 2.28271 -0.00000 0.00000 -0.00000 -0.00000 2.28271 D62 -0.05874 -0.00000 0.00000 -0.00000 -0.00000 -0.05874 D63 3.13203 -0.00000 0.00000 -0.00000 -0.00000 3.13203 D64 -0.20394 0.00000 0.00000 0.00000 0.00000 -0.20394 D65 -0.02665 -0.00000 0.00000 0.00000 0.00000 -0.02665 D66 2.92057 0.00000 0.00000 0.00000 0.00000 2.92057 D67 -2.83769 0.00000 0.00000 0.00000 0.00000 -2.83769 D68 0.48450 -0.00000 0.00000 -0.00000 -0.00000 0.48449 D69 0.49456 -0.00000 0.00000 -0.00000 -0.00000 0.49456 D70 -2.46644 -0.00000 0.00000 -0.00000 -0.00000 -2.46645 D71 -0.25981 0.00000 0.00000 0.00000 0.00000 -0.25981 D72 2.68904 0.00000 0.00000 0.00000 0.00000 2.68904 D73 2.77082 -0.00000 0.00000 -0.00000 -0.00000 2.77082 D74 -0.25482 0.00000 0.00000 -0.00000 -0.00000 -0.25482 D75 -0.06911 -0.00000 0.00000 -0.00005 -0.00005 -0.06916 D76 3.05656 -0.00000 0.00000 -0.00004 -0.00004 3.05651 D77 1.26327 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0.00000 0.00000 0.00000 0.00000 -0.00689 D96 3.13573 -0.00000 0.00000 0.00000 0.00000 3.13573 D97 -0.00478 -0.00000 0.00000 0.00000 0.00000 -0.00478 D98 -3.14010 -0.00000 0.00000 -0.00000 -0.00000 -3.14010 D99 3.12451 -0.00000 0.00000 0.00000 0.00000 3.12451 D100 -0.01082 0.00000 0.00000 0.00000 0.00000 -0.01082 D101 -0.00135 0.00000 0.00000 0.00000 0.00000 -0.00135 D102 -3.13954 0.00000 0.00000 0.00000 0.00000 -3.13954 D103 3.13399 0.00000 0.00000 0.00000 0.00000 3.13399 D104 -0.00420 0.00000 0.00000 0.00000 0.00000 -0.00420 D105 0.00328 0.00000 0.00000 -0.00000 -0.00000 0.00328 D106 -3.14003 0.00000 0.00000 -0.00000 -0.00000 -3.14003 D107 3.14146 0.00000 0.00000 -0.00000 -0.00000 3.14146 D108 -0.00185 0.00000 0.00000 -0.00000 -0.00000 -0.00185 D109 0.00090 -0.00000 0.00000 -0.00000 -0.00000 0.00090 D110 3.14146 0.00000 0.00000 -0.00000 -0.00000 3.14146 D111 -3.13897 -0.00000 0.00000 -0.00000 -0.00000 -3.13897 D112 0.00159 0.00000 0.00000 -0.00000 -0.00000 0.00159 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000217 0.000006 NO RMS Displacement 0.000044 0.000004 NO Predicted change in Energy=-2.169384D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.698607 5.255627 7.297023 2 9 0 -1.098343 8.020840 3.889190 3 9 0 3.916388 9.708283 4.006352 4 8 0 3.114795 5.639116 4.848452 5 1 0 3.293439 5.419488 3.912412 6 7 0 5.245568 7.458536 0.932362 7 7 0 4.379183 6.034004 2.446625 8 7 0 4.970326 7.082092 3.068868 9 7 0 2.057544 7.509885 8.469825 10 7 0 -0.507666 9.397686 15.390504 11 6 0 4.568143 6.309405 1.168461 12 6 0 5.475826 7.918203 2.150806 13 6 0 4.955346 7.170372 4.519000 14 6 0 3.553388 6.928336 5.047701 15 6 0 2.441470 8.032679 4.942326 16 6 0 1.081355 7.560680 4.600079 17 6 0 0.135998 8.437662 4.212789 18 6 0 0.376362 9.857383 4.376333 19 6 0 1.664940 10.258627 4.339070 20 6 0 2.680445 9.398545 4.454174 21 6 0 3.101066 7.551037 6.299582 22 6 0 2.320450 6.882267 7.360414 23 6 0 1.044196 5.475823 8.866487 24 6 0 1.333865 6.725489 9.339876 25 6 0 0.939465 7.282819 10.648351 26 6 0 0.403357 6.470801 11.655533 27 6 0 0.027315 7.009770 12.875251 28 6 0 0.189768 8.380483 13.107054 29 6 0 0.730923 9.201237 12.111686 30 6 0 1.101422 8.651345 10.894515 31 6 0 -0.195943 8.943276 14.369986 32 1 0 4.204436 5.657421 0.387773 33 1 0 5.989647 8.831494 2.410315 34 1 0 0.851262 6.506398 4.679730 35 1 0 -0.454261 10.488437 4.687097 36 1 0 3.741194 8.326401 6.707726 37 1 0 0.481610 4.685483 9.341277 38 1 0 0.286086 5.404496 11.497205 39 1 0 -0.385574 6.374030 13.650065 40 1 0 0.857340 10.262439 12.293575 41 1 0 1.521042 9.280564 10.118867 42 1 0 5.341380 8.145057 4.804002 43 1 0 5.601838 6.391977 4.932281 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.204100 0.000000 3 F 5.964329 5.292326 0.000000 4 O 2.854497 4.933896 4.231998 0.000000 5 H 3.745122 5.104441 4.334818 0.977917 0.000000 6 N 7.612007 7.021696 4.034537 4.815210 4.104780 7 N 5.596224 6.002649 4.018364 2.742879 1.924838 8 N 5.649550 6.195395 2.981031 2.948236 2.507542 9 N 2.566316 5.585957 5.311389 4.210926 5.164031 10 N 9.355678 11.598483 12.217514 11.763670 12.728749 11 C 6.848647 6.514633 4.475576 4.012959 3.153742 12 C 6.916664 6.800897 3.013185 4.248058 3.756280 13 C 4.689350 6.145494 2.789845 2.416797 2.489072 14 C 3.361194 4.916738 2.990699 1.376282 1.906063 15 C 3.715975 3.693171 2.420553 2.488237 2.935190 16 C 3.601080 2.338417 3.605846 2.808732 3.154505 17 C 4.698893 1.342407 3.993550 4.136322 4.378245 18 C 5.608469 2.405193 3.562429 5.051306 5.330991 19 C 5.812111 3.584106 2.341495 4.868412 5.123603 20 C 5.119528 4.061590 1.350569 3.804921 4.062285 21 C 2.868918 4.864745 3.252286 2.400293 3.206102 22 C 1.742603 5.003388 4.667239 2.913135 3.869773 23 C 1.714631 5.986741 7.055787 4.523124 5.441060 24 C 2.542987 6.107663 6.634227 4.952253 5.916328 25 C 3.989637 7.098140 7.672099 6.408794 7.374691 26 C 4.706477 8.060633 9.018462 7.374276 8.331492 27 C 6.081683 9.112555 10.053072 8.708658 9.671042 28 C 6.767406 9.314376 9.923384 9.180163 10.146020 29 C 6.299621 8.505820 8.723573 8.433630 9.385958 30 C 4.982919 7.369606 7.515847 7.048551 7.999976 31 C 8.198468 10.559938 11.175930 10.608396 11.573838 32 H 7.360595 6.779759 5.439353 4.591874 3.648233 33 H 7.421574 7.285865 2.759438 4.939693 4.600828 34 H 3.022027 2.592190 4.483359 2.429862 2.781075 35 H 6.231280 2.672177 4.491618 6.023297 6.351349 36 H 3.734848 5.608799 3.039361 3.327277 4.057636 37 H 2.446450 6.583776 8.092444 5.294200 6.157737 38 H 4.433837 8.163565 9.370943 7.229285 8.159258 39 H 6.779069 9.924450 11.073633 9.500583 10.453143 40 H 7.123301 8.915332 8.851154 9.049921 9.981615 41 H 4.918786 6.874370 6.579018 6.601323 7.521263 42 H 5.275771 6.505563 2.260647 3.352521 3.523879 43 H 4.703032 6.973783 3.833533 2.599847 2.704546 6 7 8 9 10 6 N 0.000000 7 N 2.252311 0.000000 8 N 2.186807 1.354668 0.000000 9 N 8.184100 6.621720 6.151232 0.000000 10 N 15.681131 14.238667 13.681852 7.618391 0.000000 11 C 1.354677 1.321081 2.090537 7.813718 15.413235 12 C 1.322467 2.200077 1.340690 7.195928 14.604131 13 C 3.609881 2.432701 1.452894 4.911369 12.369115 14 C 4.481138 2.871822 2.438674 3.779773 11.382593 15 C 4.926704 3.738710 3.287639 3.586638 10.941895 16 C 5.550067 4.224188 4.206869 3.991298 11.060418 17 C 6.150414 5.186667 5.149452 4.761876 11.237315 18 C 6.428419 5.862130 5.524148 5.009371 11.059149 19 C 5.680411 5.366181 4.757034 4.977235 11.295823 20 C 4.769345 4.270375 3.539575 4.481127 11.391547 21 C 5.780527 4.333618 3.761855 2.408441 9.953789 22 C 7.085778 5.394743 5.047687 1.301468 8.877382 23 C 9.194184 7.255918 7.183801 2.306864 7.768660 24 C 9.301885 7.567630 7.257862 1.376944 6.866000 25 C 10.628915 8.981064 8.587007 2.459193 5.390256 26 C 11.807160 10.040018 9.744829 3.736945 4.831834 27 C 13.040865 11.342272 10.981974 4.876446 3.509251 28 C 13.214925 11.691960 11.193960 5.074487 2.595237 29 C 12.181802 10.805302 10.209597 4.228917 3.510462 30 C 10.855470 9.431916 8.869709 2.845386 4.833229 31 C 14.573408 13.098175 12.564618 6.476473 1.159791 32 H 2.150476 2.100290 3.131220 8.565065 16.164016 33 H 2.150119 3.228136 2.129111 7.343416 14.526560 34 H 5.853141 4.201921 4.460156 4.102064 11.177071 35 H 7.467690 6.944341 6.606664 5.430467 10.758973 36 H 6.030850 4.880481 4.037370 2.570286 9.725795 37 H 10.054599 8.034041 8.076845 3.349663 7.731537 38 H 11.850378 9.953027 9.787406 4.090936 5.633238 39 H 13.950838 12.179311 11.880605 5.838996 3.490921 40 H 12.497822 11.280313 10.588979 4.861903 3.493138 41 H 10.078877 8.807521 8.150665 2.478403 5.649737 42 H 3.933203 3.307507 2.068398 4.962387 12.159541 43 H 4.154976 2.793119 2.085035 5.130883 12.479373 11 12 13 14 15 11 C 0.000000 12 C 2.092158 0.000000 13 C 3.480992 2.537419 0.000000 14 C 4.057253 3.614914 1.517758 0.000000 15 C 4.662024 4.124682 2.691161 1.570681 0.000000 16 C 5.049691 5.043623 3.894447 2.590593 1.479807 17 C 5.782847 5.747640 4.992584 3.828014 2.451823 18 C 6.360002 5.892191 5.311071 4.373047 2.813283 19 C 5.837612 4.978849 4.516245 3.893486 2.433467 20 C 4.888978 3.912936 3.184985 2.686305 1.470031 21 C 5.479267 4.794438 2.598794 1.469543 1.584042 22 C 6.612154 6.178153 3.885783 2.621240 2.680531 23 C 8.507213 8.408623 6.088451 4.794682 4.887631 24 C 8.798052 8.382192 6.045981 4.836342 4.719532 25 C 10.197213 9.653525 7.328634 6.190762 5.947859 26 C 11.284953 10.870361 8.493533 7.334540 7.187525 27 C 12.576111 12.063385 9.702485 8.585475 8.354987 28 C 12.883693 12.173557 9.895948 8.853014 8.476670 29 C 11.951616 11.107628 8.922950 7.939286 7.462655 30 C 10.587681 9.804354 7.595604 6.570095 6.132458 31 C 14.279848 13.510296 11.257037 10.248047 9.831883 32 H 1.080203 3.136216 4.463173 4.873809 5.430824 33 H 3.150208 1.079563 2.876745 4.063640 4.431562 34 H 5.116935 5.456669 4.160553 2.759515 2.219742 35 H 7.420894 6.942968 6.348359 5.372672 3.805410 36 H 5.952779 4.892963 2.757007 2.178426 2.211830 37 H 9.280722 9.332499 7.031596 5.735940 5.864772 38 H 11.217747 10.982136 8.579957 7.388739 7.383731 39 H 13.428847 12.998979 10.608296 9.477519 9.304194 40 H 12.375973 11.388661 9.316573 8.419478 7.843606 41 H 9.910721 8.999241 6.899700 5.948121 5.403794 42 H 4.145441 2.666269 1.086398 2.176400 2.905381 43 H 3.904060 3.175192 1.093001 2.120648 3.560888 16 17 18 19 20 16 C 0.000000 17 C 1.346399 0.000000 18 C 2.412866 1.449182 0.000000 19 C 2.772655 2.381076 1.350118 0.000000 20 C 2.440518 2.730526 2.350615 1.335755 0.000000 21 C 2.639628 3.732618 4.054889 3.638284 2.644946 22 C 3.100814 4.135048 4.640639 4.577994 3.861021 23 C 4.748710 5.590547 6.309164 6.614987 6.126465 24 C 4.819438 5.536555 5.946623 6.131944 5.729624 25 C 6.056313 6.587539 6.803210 7.013471 6.773118 26 C 7.171258 7.702886 8.028475 8.334857 8.100394 27 C 8.360202 8.780031 8.970080 9.279186 9.146578 28 C 8.592767 8.894612 8.856723 9.087415 9.061581 29 C 7.696653 7.957986 7.771223 7.899621 7.904242 30 C 6.388262 6.754492 6.668353 6.773092 6.673051 31 C 9.949580 10.175189 10.051677 10.286511 10.334612 32 H 5.578489 6.238002 6.942798 6.575172 5.731856 33 H 5.522804 6.137526 6.035449 4.945695 3.930614 34 H 1.082034 2.111733 3.398041 3.854523 3.429475 35 H 3.307182 2.186104 1.088457 2.159849 3.326936 36 H 3.478972 4.385718 4.370514 3.695249 2.711674 37 H 5.577222 6.363936 7.170097 7.581707 7.136638 38 H 7.269934 7.892106 8.398998 8.758010 8.443321 39 H 9.244581 9.674337 9.935613 10.295113 10.154436 40 H 8.157179 8.315602 7.942173 7.995397 8.094827 41 H 5.797271 6.124589 5.883852 5.863734 5.783328 42 H 4.304753 5.247014 5.269380 4.266094 2.962126 43 H 4.680917 5.880297 6.294737 5.549959 4.219310 21 22 23 24 25 21 C 0.000000 22 C 1.477153 0.000000 23 C 3.889246 2.423875 0.000000 24 C 3.612191 2.217251 1.367359 0.000000 25 C 4.863769 3.588606 2.539930 1.475897 0.000000 26 C 6.093501 4.721504 3.029757 2.508581 1.400429 27 C 7.278760 5.973957 4.411035 3.779784 2.421913 28 C 7.450190 6.309385 5.210519 4.270784 2.795020 29 C 6.490092 5.520761 4.950572 3.765075 2.421810 30 C 5.130563 4.135885 3.768304 2.485931 1.399889 31 C 8.828365 7.727490 6.621908 5.706215 4.230465 32 H 6.304973 7.325801 9.050342 9.461559 10.889509 33 H 5.010974 6.462660 8.797737 8.609900 9.786111 34 H 2.962568 3.079912 4.316045 4.690189 6.019555 35 H 4.885568 5.277320 6.696191 6.245440 6.910499 36 H 1.085143 2.128389 4.478822 3.909779 4.946440 37 H 4.932024 3.482960 1.080076 2.210875 2.943506 38 H 6.288644 4.841022 2.738703 2.738053 2.162304 39 H 8.220196 6.865901 5.072833 4.653786 3.404691 40 H 6.950824 6.156487 5.889952 4.632648 3.404650 41 H 4.480478 3.741651 4.033844 2.677736 2.146991 42 H 2.758374 4.154022 6.488019 6.216873 7.367273 43 H 3.076815 4.111413 6.090108 6.144406 7.429991 26 27 28 29 30 26 C 0.000000 27 C 1.385499 0.000000 28 C 2.408199 1.399635 0.000000 29 C 2.787589 2.425000 1.399015 0.000000 30 C 2.412719 2.787793 2.408279 1.386057 0.000000 31 C 3.720289 2.454083 1.435446 2.454698 3.721193 32 H 11.919404 13.236854 13.612962 12.730830 11.357108 33 H 11.056833 12.181255 12.176299 11.041172 9.793307 34 H 6.990258 8.252202 8.658497 7.906365 6.579281 35 H 8.089252 8.909484 8.703673 7.627978 6.657860 36 H 6.250216 7.318797 7.318945 6.247388 4.960161 37 H 2.923913 4.254135 5.283870 5.303711 4.304042 38 H 1.084356 2.131402 3.384877 3.871783 3.401476 39 H 2.147077 1.083965 2.156788 3.406799 3.871741 40 H 3.871655 3.406926 2.156191 1.084074 2.147689 41 H 3.391951 3.871096 3.392890 2.145205 1.083341 42 H 8.609918 9.730017 9.774212 8.704830 7.438274 43 H 8.498973 9.723567 10.003578 9.119298 7.804276 31 32 33 34 35 31 C 0.000000 32 H 15.022065 0.000000 33 H 13.465057 4.165620 0.000000 34 H 10.046695 5.512298 6.079417 0.000000 35 H 9.808801 7.970342 7.032294 4.190594 0.000000 36 H 8.636655 6.876034 4.876310 3.972013 5.134120 37 H 6.623881 9.745221 9.775792 5.018206 7.497434 38 H 4.583468 11.782908 11.262616 6.929039 8.530659 39 H 2.674934 14.052406 13.153500 9.056169 9.862447 40 H 2.676019 13.196869 11.227956 8.489907 7.722038 41 H 4.597152 10.724829 8.921428 6.142379 5.904651 42 H 11.081838 5.194618 2.573166 4.781403 6.252564 43 H 11.366339 4.810909 3.530149 4.758660 7.315561 36 37 38 39 40 36 H 0.000000 37 H 5.551285 0.000000 38 H 6.588962 2.281061 0.000000 39 H 8.308914 4.708382 2.454777 0.000000 40 H 6.577733 6.321366 4.955819 4.301701 0.000000 41 H 4.180358 4.774918 4.295211 4.955047 2.476677 42 H 2.493520 7.494857 8.824152 10.685850 8.982406 43 H 3.218104 6.969081 8.504738 10.575878 9.574935 41 42 43 41 H 0.000000 42 H 6.643203 0.000000 43 H 7.203993 1.776959 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3249909 0.0642610 0.0618947 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.0080890232 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2862.9739679563 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ 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-94797.chk" B after Tr= -0.000007 -0.000005 0.000002 Rot= 1.000000 0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36561243. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 756. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2689 596. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 756. Iteration 1 A^-1*A deviation from orthogonality is 2.01D-15 for 2112 1848. Error on total polarization charges = 0.00838 SCF Done: E(RwB97XD) = -1754.31092692 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 0.000001707 -0.000000350 0.000000185 2 9 -0.000000190 -0.000002456 -0.000000151 3 9 -0.000001414 0.000001106 -0.000000008 4 8 0.000001521 0.000000636 0.000000186 5 1 0.000001629 0.000000560 0.000000110 6 7 0.000000291 0.000001873 0.000000115 7 7 0.000001472 0.000001251 0.000000119 8 7 0.000000346 0.000001879 0.000000121 9 7 -0.000000079 -0.000000019 -0.000000123 10 7 -0.000001712 -0.000001402 -0.000000273 11 6 0.000001052 0.000001380 0.000000218 12 6 0.000000180 0.000001871 0.000000155 13 6 0.000000294 0.000001872 0.000000162 14 6 0.000000309 0.000000636 0.000000127 15 6 -0.000000109 0.000000359 0.000000156 16 6 0.000000077 -0.000000851 -0.000000095 17 6 -0.000000396 -0.000001622 -0.000000159 18 6 -0.000001381 -0.000001309 -0.000000212 19 6 -0.000001743 -0.000000638 -0.000000145 20 6 -0.000001276 0.000000298 -0.000000217 21 6 0.000000217 0.000000634 -0.000000018 22 6 0.000000358 0.000000213 0.000000067 23 6 0.000001385 -0.000000619 0.000000024 24 6 0.000000511 -0.000000493 0.000000069 25 6 0.000000072 -0.000000611 -0.000000025 26 6 0.000000592 -0.000000939 -0.000000046 27 6 0.000000161 -0.000001085 -0.000000035 28 6 -0.000000884 -0.000001094 -0.000000196 29 6 -0.000001373 -0.000000737 -0.000000132 30 6 -0.000000910 -0.000000608 -0.000000112 31 6 -0.000001099 -0.000001235 -0.000000039 32 1 0.000001616 0.000001077 0.000000167 33 1 -0.000000678 0.000002443 0.000000100 34 1 0.000000829 -0.000001070 0.000000005 35 1 -0.000001936 -0.000001936 -0.000000225 36 1 -0.000000479 0.000001048 0.000000062 37 1 0.000001901 -0.000001056 0.000000103 38 1 0.000001350 -0.000001099 0.000000039 39 1 0.000000570 -0.000001418 -0.000000034 40 1 -0.000002120 -0.000000605 -0.000000205 41 1 -0.000001321 -0.000000263 -0.000000144 42 1 -0.000000301 0.000002112 0.000000096 43 1 0.000000960 0.000002270 0.000000209 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002456 RMS 0.000000967 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000222 RMS 0.000000046 Search for a local minimum. Step number 165 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 165 DE= -2.91D-11 DEPred=-2.17D-11 R= 1.34D+00 Trust test= 1.34D+00 RLast= 1.23D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 0 0 0 -1 -1 -1 0 -1 -1 0 0 -1 0 -1 ITU= -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 ITU= -1 -1 0 -1 -1 0 -1 -1 0 0 -1 0 0 -1 -1 0 -1 -1 0 -1 ITU= 0 0 0 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 -1 -1 0 0 0 -1 ITU= -1 0 -1 -1 0 0 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 -1 0 0 Eigenvalues --- 0.00221 0.00268 0.00364 0.00982 0.01164 Eigenvalues --- 0.01276 0.01558 0.01590 0.01688 0.01818 Eigenvalues --- 0.01867 0.01975 0.01990 0.02057 0.02102 Eigenvalues --- 0.02117 0.02144 0.02158 0.02165 0.02198 Eigenvalues --- 0.02212 0.02226 0.02257 0.02274 0.02391 Eigenvalues --- 0.02466 0.02530 0.02553 0.02601 0.02808 Eigenvalues --- 0.03241 0.03550 0.05079 0.05411 0.05500 Eigenvalues --- 0.05827 0.06322 0.06630 0.07126 0.07309 Eigenvalues --- 0.07927 0.08263 0.09242 0.10426 0.12347 Eigenvalues --- 0.13162 0.15153 0.15855 0.15914 0.15969 Eigenvalues --- 0.15994 0.16002 0.16010 0.16038 0.16131 Eigenvalues --- 0.16734 0.17801 0.19288 0.20636 0.20838 Eigenvalues --- 0.22017 0.22683 0.22863 0.22987 0.23846 Eigenvalues --- 0.24036 0.24290 0.24661 0.24779 0.25018 Eigenvalues --- 0.25125 0.25535 0.25858 0.26033 0.28261 Eigenvalues --- 0.29539 0.30095 0.30459 0.30981 0.32474 Eigenvalues --- 0.33237 0.34041 0.34414 0.34843 0.35014 Eigenvalues --- 0.35158 0.35204 0.35291 0.35391 0.35418 Eigenvalues --- 0.35447 0.35474 0.35625 0.35705 0.35792 Eigenvalues --- 0.36005 0.36223 0.36906 0.40672 0.42211 Eigenvalues --- 0.42425 0.42616 0.44231 0.45842 0.46643 Eigenvalues --- 0.46832 0.47933 0.48364 0.49100 0.50498 Eigenvalues --- 0.51287 0.51421 0.52036 0.52742 0.53523 Eigenvalues --- 0.55032 0.56215 0.56862 0.58200 0.61259 Eigenvalues --- 0.64732 0.68179 1.28582 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 165 164 163 162 161 160 159 158 157 156 RFO step: Lambda=-3.55191173D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.21486827D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003584 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29304 0.00000 0.00000 0.00000 0.00000 3.29304 R2 3.24018 -0.00000 0.00000 0.00000 0.00000 3.24018 R3 2.53678 0.00000 0.00000 0.00000 0.00000 2.53678 R4 2.55221 -0.00000 0.00000 -0.00000 -0.00000 2.55221 R5 1.84800 0.00000 0.00000 0.00000 0.00000 1.84800 R6 2.60080 -0.00000 0.00000 -0.00000 -0.00000 2.60080 R7 2.55997 0.00000 0.00000 0.00000 0.00000 2.55997 R8 2.49910 0.00000 0.00000 0.00000 0.00000 2.49910 R9 2.55995 0.00000 0.00000 -0.00000 -0.00000 2.55995 R10 2.49648 -0.00000 0.00000 -0.00000 -0.00000 2.49648 R11 2.53354 -0.00000 0.00000 -0.00000 -0.00000 2.53354 R12 2.74557 0.00000 0.00000 0.00000 0.00000 2.74557 R13 2.45942 -0.00000 0.00000 -0.00000 -0.00000 2.45942 R14 2.60205 0.00000 0.00000 0.00000 0.00000 2.60205 R15 2.19169 -0.00000 0.00000 -0.00000 -0.00000 2.19169 R16 2.04129 0.00000 0.00000 0.00000 0.00000 2.04129 R17 2.04008 0.00000 0.00000 0.00000 0.00000 2.04008 R18 2.86815 0.00000 0.00000 0.00000 0.00000 2.86815 R19 2.05299 0.00000 0.00000 0.00000 0.00000 2.05300 R20 2.06547 0.00000 0.00000 0.00000 0.00000 2.06547 R21 2.96816 0.00000 0.00000 0.00000 0.00000 2.96816 R22 2.77703 -0.00000 0.00000 0.00000 0.00000 2.77703 R23 2.79643 0.00000 0.00000 0.00000 0.00000 2.79643 R24 2.77796 0.00000 0.00000 0.00000 0.00000 2.77796 R25 2.99341 0.00000 0.00000 -0.00000 -0.00000 2.99340 R26 2.54433 -0.00000 0.00000 -0.00000 -0.00000 2.54433 R27 2.04475 0.00000 0.00000 0.00000 0.00000 2.04475 R28 2.73856 0.00000 0.00000 0.00000 0.00000 2.73856 R29 2.55135 -0.00000 0.00000 -0.00000 -0.00000 2.55135 R30 2.05689 0.00000 0.00000 0.00000 0.00000 2.05689 R31 2.52421 -0.00000 0.00000 -0.00000 -0.00000 2.52421 R32 2.79141 0.00000 0.00000 0.00000 0.00000 2.79142 R33 2.05062 -0.00000 0.00000 0.00000 0.00000 2.05062 R34 2.58393 -0.00000 0.00000 -0.00000 -0.00000 2.58393 R35 2.04105 0.00000 0.00000 0.00000 0.00000 2.04105 R36 2.78904 -0.00000 0.00000 -0.00000 -0.00000 2.78904 R37 2.64643 -0.00000 0.00000 -0.00000 -0.00000 2.64643 R38 2.64541 -0.00000 0.00000 -0.00000 -0.00000 2.64541 R39 2.61821 0.00000 0.00000 0.00000 0.00000 2.61821 R40 2.04914 0.00000 0.00000 0.00000 0.00000 2.04914 R41 2.64493 -0.00000 0.00000 -0.00000 -0.00000 2.64493 R42 2.04840 0.00000 0.00000 0.00000 0.00000 2.04840 R43 2.64376 -0.00000 0.00000 -0.00000 -0.00000 2.64376 R44 2.71260 0.00000 0.00000 0.00000 0.00000 2.71260 R45 2.61927 0.00000 0.00000 0.00000 0.00000 2.61927 R46 2.04860 0.00000 0.00000 0.00000 0.00000 2.04860 R47 2.04722 0.00000 0.00000 0.00000 0.00000 2.04722 A1 1.55382 0.00000 0.00000 -0.00000 -0.00000 1.55382 A2 1.86579 0.00000 0.00000 0.00000 0.00000 1.86580 A3 1.79398 -0.00000 0.00000 -0.00000 -0.00000 1.79398 A4 1.79334 0.00000 0.00000 0.00000 0.00000 1.79334 A5 1.90975 -0.00000 0.00000 -0.00000 -0.00000 1.90975 A6 2.09552 0.00000 0.00000 0.00000 0.00000 2.09552 A7 2.27767 -0.00000 0.00000 -0.00000 -0.00000 2.27767 A8 1.94989 0.00000 0.00000 -0.00000 -0.00000 1.94989 A9 2.00092 -0.00000 0.00000 0.00000 0.00000 2.00092 A10 2.15845 -0.00000 0.00000 -0.00000 -0.00000 2.15845 A11 2.12382 0.00000 0.00000 0.00000 0.00000 2.12382 A12 1.92676 0.00000 0.00000 0.00000 0.00000 1.92676 A13 2.21229 -0.00000 0.00000 0.00000 0.00000 2.21229 A14 2.14413 -0.00000 0.00000 -0.00000 -0.00000 2.14413 A15 1.92572 0.00000 0.00000 0.00000 0.00000 1.92572 A16 1.88882 -0.00000 0.00000 -0.00000 -0.00000 1.88882 A17 1.90501 -0.00000 0.00000 -0.00000 -0.00000 1.90501 A18 1.96050 -0.00000 0.00000 -0.00000 -0.00000 1.96050 A19 1.87661 -0.00000 0.00000 -0.00000 -0.00000 1.87661 A20 1.90664 0.00000 0.00000 -0.00000 -0.00000 1.90664 A21 1.97503 -0.00000 0.00000 0.00000 0.00000 1.97503 A22 2.00789 0.00000 0.00000 0.00000 0.00000 2.00789 A23 2.00664 0.00000 0.00000 0.00000 0.00000 2.00664 A24 2.11579 -0.00000 0.00000 -0.00000 -0.00000 2.11579 A25 2.11004 -0.00000 0.00000 -0.00000 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0.00000 -0.00000 -0.00000 2.19272 A45 2.02819 0.00000 0.00000 0.00000 0.00000 2.02819 A46 2.13288 0.00000 0.00000 -0.00000 -0.00000 2.13288 A47 1.92906 -0.00000 0.00000 0.00000 0.00000 1.92906 A48 1.94456 -0.00000 0.00000 0.00000 0.00000 1.94456 A49 1.99223 -0.00000 0.00000 0.00000 0.00000 1.99223 A50 2.19576 0.00000 0.00000 -0.00000 -0.00000 2.19576 A51 2.09509 0.00000 0.00000 0.00000 0.00000 2.09509 A52 1.93201 -0.00000 0.00000 -0.00000 -0.00000 1.93201 A53 2.10273 0.00000 0.00000 0.00000 0.00000 2.10273 A54 2.24839 -0.00000 0.00000 -0.00000 -0.00000 2.24839 A55 1.99678 -0.00000 0.00000 0.00000 0.00000 1.99678 A56 2.07776 0.00000 0.00000 0.00000 0.00000 2.07776 A57 2.20861 0.00000 0.00000 -0.00000 -0.00000 2.20861 A58 2.11876 0.00000 0.00000 -0.00000 -0.00000 2.11876 A59 2.08765 -0.00000 0.00000 0.00000 0.00000 2.08765 A60 2.07678 -0.00000 0.00000 0.00000 0.00000 2.07678 A61 2.10771 0.00000 0.00000 -0.00000 -0.00000 2.10771 A62 2.10200 -0.00000 0.00000 -0.00000 -0.00000 2.10200 A63 2.07341 0.00000 0.00000 0.00000 0.00000 2.07341 A64 2.08894 0.00000 0.00000 0.00000 0.00000 2.08894 A65 2.09960 -0.00000 0.00000 0.00000 0.00000 2.09960 A66 2.09463 -0.00000 0.00000 -0.00000 -0.00000 2.09463 A67 2.09625 -0.00000 0.00000 0.00000 0.00000 2.09625 A68 2.09265 0.00000 0.00000 -0.00000 -0.00000 2.09265 A69 2.09428 0.00000 0.00000 0.00000 0.00000 2.09428 A70 2.08913 0.00000 0.00000 -0.00000 -0.00000 2.08913 A71 2.09442 -0.00000 0.00000 -0.00000 -0.00000 2.09442 A72 2.09963 -0.00000 0.00000 0.00000 0.00000 2.09963 A73 2.10754 0.00000 0.00000 -0.00000 -0.00000 2.10754 A74 2.07912 -0.00000 0.00000 -0.00000 -0.00000 2.07912 A75 2.09653 0.00000 0.00000 0.00000 0.00000 2.09653 A76 3.14130 -0.00000 0.00000 -0.00000 -0.00000 3.14130 A77 3.14161 -0.00000 0.00000 -0.00000 -0.00000 3.14160 D1 0.00755 -0.00000 0.00000 -0.00000 -0.00000 0.00755 D2 3.13404 -0.00000 0.00000 -0.00001 -0.00001 3.13403 D3 -0.00857 0.00000 0.00000 0.00000 0.00000 -0.00857 D4 3.12223 0.00000 0.00000 -0.00000 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0.00000 0.00001 0.00001 2.44868 D42 -0.10132 0.00000 0.00000 0.00001 0.00001 -0.10131 D43 0.07858 0.00000 0.00000 -0.00001 -0.00001 0.07857 D44 2.67211 0.00000 0.00000 -0.00000 -0.00000 2.67211 D45 -2.39380 0.00000 0.00000 -0.00001 -0.00001 -2.39380 D46 0.19973 0.00000 0.00000 -0.00000 -0.00000 0.19973 D47 -2.89632 -0.00000 0.00000 0.00000 0.00000 -2.89632 D48 0.26216 -0.00000 0.00000 0.00000 0.00000 0.26216 D49 -0.27479 -0.00000 0.00000 -0.00000 -0.00000 -0.27479 D50 2.88370 0.00000 0.00000 0.00000 0.00000 2.88370 D51 2.28131 0.00000 0.00000 0.00000 0.00000 2.28131 D52 -0.84339 0.00000 0.00000 0.00000 0.00000 -0.84339 D53 0.05888 -0.00000 0.00000 -0.00000 -0.00000 0.05888 D54 3.08811 -0.00000 0.00000 -0.00000 -0.00000 3.08811 D55 -2.51434 -0.00000 0.00000 0.00000 0.00000 -2.51433 D56 0.51489 0.00000 0.00000 0.00000 0.00000 0.51490 D57 1.21944 -0.00000 0.00000 0.00000 0.00000 1.21944 D58 -2.03452 0.00000 0.00000 0.00000 0.00000 -2.03452 D59 -0.22433 0.00000 0.00000 -0.00000 -0.00000 -0.22433 D60 -2.56578 0.00000 0.00000 -0.00000 -0.00000 -2.56578 D61 2.28271 0.00000 0.00000 0.00000 0.00000 2.28271 D62 -0.05874 -0.00000 0.00000 0.00000 0.00000 -0.05874 D63 3.13203 0.00000 0.00000 0.00000 0.00000 3.13203 D64 -0.20394 -0.00000 0.00000 0.00000 0.00000 -0.20394 D65 -0.02665 0.00000 0.00000 -0.00000 -0.00000 -0.02665 D66 2.92057 -0.00000 0.00000 -0.00000 -0.00000 2.92057 D67 -2.83769 -0.00000 0.00000 -0.00000 -0.00000 -2.83769 D68 0.48449 0.00000 0.00000 0.00000 0.00000 0.48450 D69 0.49456 0.00000 0.00000 0.00000 0.00000 0.49456 D70 -2.46645 0.00000 0.00000 0.00000 0.00000 -2.46644 D71 -0.25981 -0.00000 0.00000 -0.00000 -0.00000 -0.25981 D72 2.68904 -0.00000 0.00000 -0.00000 -0.00000 2.68904 D73 2.77082 0.00000 0.00000 -0.00000 -0.00000 2.77082 D74 -0.25482 -0.00000 0.00000 -0.00000 -0.00000 -0.25482 D75 -0.06916 0.00000 0.00000 0.00004 0.00004 -0.06912 D76 3.05651 0.00000 0.00000 0.00003 0.00003 3.05655 D77 1.26322 0.00000 0.00000 0.00004 0.00004 1.26326 D78 -1.89429 0.00000 0.00000 0.00003 0.00003 -1.89426 D79 -2.68468 0.00000 0.00000 0.00004 0.00004 -2.68464 D80 0.44099 0.00000 0.00000 0.00003 0.00003 0.44103 D81 0.00826 0.00000 0.00000 0.00000 0.00000 0.00826 D82 3.13970 0.00000 0.00000 0.00000 0.00000 3.13970 D83 -3.12139 0.00000 0.00000 0.00000 0.00000 -3.12139 D84 0.01005 0.00000 0.00000 0.00000 0.00000 0.01005 D85 -2.95313 0.00000 0.00000 0.00002 0.00002 -2.95311 D86 0.18893 0.00000 0.00000 0.00002 0.00002 0.18894 D87 0.19904 0.00000 0.00000 0.00002 0.00002 0.19905 D88 -2.94209 0.00000 0.00000 0.00002 0.00002 -2.94207 D89 -3.13229 -0.00000 0.00000 0.00000 0.00000 -3.13229 D90 0.02182 0.00000 0.00000 0.00000 0.00000 0.02182 D91 0.00884 -0.00000 0.00000 0.00000 0.00000 0.00885 D92 -3.12024 0.00000 0.00000 0.00000 0.00000 -3.12023 D93 3.13425 -0.00000 0.00000 -0.00000 -0.00000 3.13425 D94 -0.00632 0.00000 0.00000 -0.00000 -0.00000 -0.00632 D95 -0.00689 -0.00000 0.00000 -0.00000 -0.00000 -0.00689 D96 3.13573 0.00000 0.00000 -0.00000 -0.00000 3.13573 D97 -0.00478 0.00000 0.00000 -0.00000 -0.00000 -0.00478 D98 -3.14010 0.00000 0.00000 0.00000 0.00000 -3.14010 D99 3.12451 -0.00000 0.00000 -0.00000 -0.00000 3.12451 D100 -0.01082 -0.00000 0.00000 -0.00000 -0.00000 -0.01082 D101 -0.00135 -0.00000 0.00000 -0.00000 -0.00000 -0.00135 D102 -3.13954 -0.00000 0.00000 -0.00000 -0.00000 -3.13954 D103 3.13399 -0.00000 0.00000 -0.00000 -0.00000 3.13399 D104 -0.00420 -0.00000 0.00000 -0.00000 -0.00000 -0.00420 D105 0.00328 -0.00000 0.00000 -0.00000 -0.00000 0.00328 D106 -3.14003 -0.00000 0.00000 -0.00000 -0.00000 -3.14003 D107 3.14146 -0.00000 0.00000 -0.00000 -0.00000 3.14146 D108 -0.00185 -0.00000 0.00000 -0.00000 -0.00000 -0.00185 D109 0.00090 0.00000 0.00000 0.00000 0.00000 0.00090 D110 3.14146 0.00000 0.00000 0.00000 0.00000 3.14146 D111 -3.13897 0.00000 0.00000 0.00000 0.00000 -3.13897 D112 0.00159 -0.00000 0.00000 0.00000 0.00000 0.00159 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000175 0.000006 NO RMS Displacement 0.000036 0.000004 NO Predicted change in Energy=-1.591265D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.698655 5.255605 7.297040 2 9 0 -1.098345 8.020879 3.889252 3 9 0 3.916403 9.708276 4.006349 4 8 0 3.114786 5.639113 4.848440 5 1 0 3.293420 5.419489 3.912397 6 7 0 5.245556 7.458534 0.932347 7 7 0 4.379161 6.034004 2.446606 8 7 0 4.970318 7.082083 3.068852 9 7 0 2.057550 7.509879 8.469822 10 7 0 -0.507727 9.397703 15.390469 11 6 0 4.568119 6.309408 1.168443 12 6 0 5.475825 7.918192 2.150792 13 6 0 4.955346 7.170356 4.518984 14 6 0 3.553391 6.928327 5.047694 15 6 0 2.441483 8.032683 4.942340 16 6 0 1.081359 7.560697 4.600109 17 6 0 0.136005 8.437689 4.212836 18 6 0 0.376384 9.857408 4.376383 19 6 0 1.664964 10.258639 4.339102 20 6 0 2.680464 9.398548 4.454189 21 6 0 3.101089 7.551024 6.299585 22 6 0 2.320472 6.882255 7.360418 23 6 0 1.044233 5.475805 8.866499 24 6 0 1.333880 6.725481 9.339877 25 6 0 0.939466 7.282816 10.648344 26 6 0 0.403386 6.470795 11.655539 27 6 0 0.027330 7.009769 12.875251 28 6 0 0.189739 8.380491 13.107034 29 6 0 0.730864 9.201248 12.111652 30 6 0 1.101379 8.651351 10.894489 31 6 0 -0.195987 8.943289 14.369959 32 1 0 4.204401 5.657433 0.387753 33 1 0 5.989656 8.831476 2.410303 34 1 0 0.851257 6.506417 4.679760 35 1 0 -0.454229 10.488467 4.687164 36 1 0 3.741230 8.326377 6.707729 37 1 0 0.481656 4.685462 9.341293 38 1 0 0.286151 5.404483 11.497228 39 1 0 -0.385536 6.374026 13.650075 40 1 0 0.857247 10.262457 12.293526 41 1 0 1.520977 9.280573 10.118831 42 1 0 5.341389 8.145037 4.803989 43 1 0 5.601836 6.391954 4.932257 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.204130 0.000000 3 F 5.964339 5.292326 0.000000 4 O 2.854495 4.933895 4.231997 0.000000 5 H 3.745122 5.104446 4.334816 0.977917 0.000000 6 N 7.612011 7.021724 4.034536 4.815212 4.104782 7 N 5.596224 6.002664 4.018360 2.742880 1.924839 8 N 5.649546 6.195407 2.981028 2.948236 2.507543 9 N 2.566316 5.585912 5.311391 4.210928 5.164032 10 N 9.355678 11.598382 12.217511 11.763672 12.728749 11 C 6.848651 6.514657 4.475572 4.012961 3.153743 12 C 6.916664 6.800919 3.013186 4.248060 3.756282 13 C 4.689339 6.145497 2.789846 2.416797 2.489072 14 C 3.361191 4.916737 2.990701 1.376282 1.906064 15 C 3.715988 3.693171 2.420554 2.488239 2.935194 16 C 3.601103 2.338417 3.605845 2.808733 3.154510 17 C 4.698920 1.342407 3.993549 4.136322 4.378249 18 C 5.608496 2.405194 3.562429 5.051306 5.330995 19 C 5.812132 3.584105 2.341495 4.868412 5.123604 20 C 5.119544 4.061591 1.350569 3.804921 4.062286 21 C 2.868918 4.864741 3.252292 2.400295 3.206103 22 C 1.742603 5.003375 4.667244 2.913137 3.869775 23 C 1.714631 5.986737 7.055794 4.523124 5.441061 24 C 2.542986 6.107625 6.634231 4.952254 5.916329 25 C 3.989636 7.098079 7.672100 6.408796 7.374692 26 C 4.706477 8.060593 9.018463 7.374278 8.331494 27 C 6.081682 9.112500 10.053072 8.708661 9.671044 28 C 6.767406 9.314289 9.923382 9.180165 10.146020 29 C 6.299620 8.505712 8.723570 8.433631 9.385957 30 C 4.982918 7.369506 7.515845 7.048553 7.999974 31 C 8.198468 10.559843 11.175928 10.608398 11.573838 32 H 7.360602 6.779785 5.439348 4.591876 3.648234 33 H 7.421573 7.285885 2.759442 4.939694 4.600829 34 H 3.022047 2.592190 4.483358 2.429862 2.781082 35 H 6.231309 2.672178 4.491618 6.023298 6.351352 36 H 3.734842 5.608799 3.039372 3.327278 4.057636 37 H 2.446451 6.583780 8.092452 5.294199 6.157737 38 H 4.433837 8.163556 9.370946 7.229287 8.159262 39 H 6.779069 9.924409 11.073634 9.500586 10.453145 40 H 7.123301 8.915202 8.851150 9.049922 9.981613 41 H 4.918785 6.874251 6.579015 6.601324 7.521260 42 H 5.275760 6.505562 2.260649 3.352521 3.523880 43 H 4.703011 6.973785 3.833534 2.599849 2.704549 6 7 8 9 10 6 N 0.000000 7 N 2.252311 0.000000 8 N 2.186807 1.354668 0.000000 9 N 8.184103 6.621723 6.151236 0.000000 10 N 15.681134 14.238671 13.681862 7.618392 0.000000 11 C 1.354677 1.321081 2.090537 7.813720 15.413235 12 C 1.322467 2.200077 1.340690 7.195933 14.604140 13 C 3.609881 2.432702 1.452894 4.911376 12.369132 14 C 4.481141 2.871824 2.438676 3.779775 11.382596 15 C 4.926715 3.738717 3.287644 3.586622 10.941870 16 C 5.550086 4.224200 4.206878 3.991267 11.060365 17 C 6.150436 5.186680 5.149461 4.761838 11.237238 18 C 6.428438 5.862140 5.524156 5.009336 11.059072 19 C 5.680423 5.366186 4.757038 4.977213 11.295774 20 C 4.769353 4.270377 3.539577 4.481115 11.391522 21 C 5.780531 4.333620 3.761856 2.408442 9.953791 22 C 7.085782 5.394745 5.047688 1.301467 8.877383 23 C 9.194188 7.255919 7.183800 2.306864 7.768659 24 C 9.301889 7.567632 7.257865 1.376944 6.866000 25 C 10.628918 8.981066 8.587012 2.459193 5.390256 26 C 11.807163 10.040021 9.744831 3.736944 4.831834 27 C 13.040868 11.342275 10.981977 4.876445 3.509251 28 C 13.214927 11.691963 11.193967 5.074488 2.595237 29 C 12.181805 10.805305 10.209606 4.228919 3.510462 30 C 10.855473 9.431919 8.869718 2.845388 4.833229 31 C 14.573411 13.098178 12.564626 6.476474 1.159791 32 H 2.150476 2.100290 3.131220 8.565066 16.164011 33 H 2.150119 3.228136 2.129111 7.343422 14.526573 34 H 5.853161 4.201935 4.460165 4.102030 11.177015 35 H 7.467710 6.944350 6.606671 5.430426 10.758874 36 H 6.030853 4.880481 4.037369 2.570295 9.725809 37 H 10.054603 8.034041 8.076843 3.349663 7.731535 38 H 11.850381 9.953029 9.787404 4.090933 5.633239 39 H 13.950841 12.179314 11.880606 5.838995 3.490920 40 H 12.497825 11.280316 10.588992 4.861906 3.493138 41 H 10.078879 8.807523 8.150676 2.478406 5.649737 42 H 3.933203 3.307507 2.068397 4.962394 12.159560 43 H 4.154974 2.793121 2.085035 5.130894 12.479403 11 12 13 14 15 11 C 0.000000 12 C 2.092157 0.000000 13 C 3.480992 2.537418 0.000000 14 C 4.057256 3.614917 1.517758 0.000000 15 C 4.662034 4.124691 2.691161 1.570681 0.000000 16 C 5.049708 5.043638 3.894448 2.590592 1.479808 17 C 5.782866 5.747658 4.992586 3.828014 2.451823 18 C 6.360018 5.892208 5.311071 4.373048 2.813283 19 C 5.837620 4.978861 4.516244 3.893486 2.433466 20 C 4.888983 3.912945 3.184985 2.686306 1.470031 21 C 5.479270 4.794441 2.598791 1.469543 1.584041 22 C 6.612157 6.178156 3.885783 2.621240 2.680528 23 C 8.507217 8.408625 6.088447 4.794681 4.887633 24 C 8.798054 8.382196 6.045985 4.836342 4.719522 25 C 10.197214 9.653530 7.328642 6.190763 5.947843 26 C 11.284956 10.870364 8.493535 7.334540 7.187515 27 C 12.576113 12.063389 9.702491 8.585475 8.354972 28 C 12.883694 12.173564 9.895961 8.853016 8.476647 29 C 11.951615 11.107638 8.922969 7.939290 7.462627 30 C 10.587680 9.804363 7.595622 6.570098 6.132431 31 C 14.279848 13.510304 11.257052 10.248050 9.831859 32 H 1.080203 3.136216 4.463174 4.873811 5.430833 33 H 3.150208 1.079563 2.876744 4.063643 4.431570 34 H 5.116954 5.456685 4.160554 2.759513 2.219742 35 H 7.420910 6.942984 6.348358 5.372671 3.805409 36 H 5.952781 4.892965 2.757003 2.178426 2.211831 37 H 9.280725 9.332501 7.031590 5.735939 5.864776 38 H 11.217751 10.982135 8.579951 7.388737 7.383728 39 H 13.428851 12.998981 10.608298 9.477518 9.304184 40 H 12.375970 11.388674 9.316598 8.419483 7.843572 41 H 9.910719 8.999253 6.899724 5.948125 5.403760 42 H 4.145440 2.666268 1.086398 2.176399 2.905378 43 H 3.904060 3.175189 1.093001 2.120648 3.560888 16 17 18 19 20 16 C 0.000000 17 C 1.346399 0.000000 18 C 2.412866 1.449183 0.000000 19 C 2.772654 2.381075 1.350117 0.000000 20 C 2.440518 2.730526 2.350615 1.335754 0.000000 21 C 2.639625 3.732616 4.054889 3.638286 2.644949 22 C 3.100805 4.135039 4.640633 4.577992 3.861022 23 C 4.748709 5.590547 6.309168 6.614993 6.126471 24 C 4.819414 5.536525 5.946599 6.131930 5.729618 25 C 6.056278 6.587492 6.803167 7.013444 6.773105 26 C 7.171236 7.702857 8.028449 8.334842 8.100386 27 C 8.360172 8.779989 8.970041 9.279162 9.146566 28 C 8.592719 8.894545 8.856658 9.087374 9.061560 29 C 7.696593 7.957901 7.771139 7.899567 7.904214 30 C 6.388204 6.754413 6.668276 6.773042 6.673026 31 C 9.949530 10.175117 10.051606 10.286465 10.334588 32 H 5.578507 6.238023 6.942814 6.575180 5.731861 33 H 5.522817 6.137543 6.035465 4.945708 3.930623 34 H 1.082034 2.111733 3.398041 3.854522 3.429476 35 H 3.307181 2.186105 1.088457 2.159849 3.326935 36 H 3.478971 4.385719 4.370517 3.695254 2.711681 37 H 5.577226 6.363943 7.170108 7.581717 7.136647 38 H 7.269928 7.892100 8.398994 8.758008 8.443321 39 H 9.244559 9.674306 9.935584 10.295095 10.154428 40 H 8.157107 8.315499 7.942068 7.995328 8.094792 41 H 5.797200 6.124491 5.883753 5.863669 5.783294 42 H 4.304751 5.247012 5.269378 4.266091 2.962123 43 H 4.680918 5.880298 6.294737 5.549958 4.219309 21 22 23 24 25 21 C 0.000000 22 C 1.477153 0.000000 23 C 3.889247 2.423875 0.000000 24 C 3.612191 2.217251 1.367359 0.000000 25 C 4.863770 3.588606 2.539929 1.475897 0.000000 26 C 6.093500 4.721502 3.029758 2.508580 1.400429 27 C 7.278760 5.973956 4.411035 3.779784 2.421913 28 C 7.450191 6.309385 5.210518 4.270784 2.795020 29 C 6.490095 5.520762 4.950570 3.765075 2.421810 30 C 5.130566 4.135886 3.768302 2.485931 1.399889 31 C 8.828366 7.727490 6.621908 5.706215 4.230465 32 H 6.304977 7.325805 9.050347 9.461561 10.889509 33 H 5.010977 6.462663 8.797738 8.609905 9.786118 34 H 2.962563 3.079898 4.316038 4.690160 6.019516 35 H 4.885566 5.277312 6.696194 6.245409 6.910445 36 H 1.085143 2.128391 4.478822 3.909784 4.946449 37 H 4.932025 3.482960 1.080076 2.210874 2.943505 38 H 6.288641 4.841019 2.738706 2.738053 2.162304 39 H 8.220194 6.865899 5.072834 4.653786 3.404691 40 H 6.950829 6.156488 5.889950 4.632647 3.404650 41 H 4.480484 3.741653 4.033842 2.677736 2.146991 42 H 2.758370 4.154021 6.488015 6.216876 7.367282 43 H 3.076810 4.111412 6.090101 6.144412 7.430006 26 27 28 29 30 26 C 0.000000 27 C 1.385499 0.000000 28 C 2.408199 1.399635 0.000000 29 C 2.787589 2.425000 1.399015 0.000000 30 C 2.412719 2.787793 2.408279 1.386057 0.000000 31 C 3.720289 2.454083 1.435446 2.454699 3.721193 32 H 11.919407 13.236855 13.612959 12.730824 11.357103 33 H 11.056836 12.181260 12.176309 11.041187 9.793320 34 H 6.990233 8.252169 8.658447 7.906303 6.579222 35 H 8.089218 8.909434 8.703590 7.627871 6.657762 36 H 6.250217 7.318801 7.318957 6.247407 4.960180 37 H 2.923914 4.254136 5.283868 5.303708 4.304039 38 H 1.084356 2.131403 3.384877 3.871783 3.401476 39 H 2.147077 1.083965 2.156788 3.406798 3.871741 40 H 3.871655 3.406926 2.156191 1.084074 2.147689 41 H 3.391951 3.871096 3.392890 2.145205 1.083341 42 H 8.609919 9.730023 9.774227 8.704853 7.438296 43 H 8.498977 9.723578 10.003602 9.119331 7.804306 31 32 33 34 35 31 C 0.000000 32 H 15.022062 0.000000 33 H 13.465068 4.165620 0.000000 34 H 10.046642 5.512320 6.079431 0.000000 35 H 9.808710 7.970361 7.032309 4.190593 0.000000 36 H 8.636668 6.876036 4.876311 3.972009 5.134120 37 H 6.623879 9.745226 9.775793 5.018204 7.497445 38 H 4.583469 11.782915 11.262613 6.929031 8.530652 39 H 2.674934 14.052410 13.153502 9.056144 9.862410 40 H 2.676019 13.196860 11.227975 8.489835 7.721904 41 H 4.597153 10.724821 8.921446 6.142309 5.904529 42 H 11.081856 5.194617 2.573165 4.781401 6.252560 43 H 11.366366 4.810910 3.530145 4.758661 7.315559 36 37 38 39 40 36 H 0.000000 37 H 5.551284 0.000000 38 H 6.588955 2.281067 0.000000 39 H 8.308914 4.708384 2.454777 0.000000 40 H 6.577757 6.321362 4.955820 4.301701 0.000000 41 H 4.180387 4.774913 4.295211 4.955047 2.476678 42 H 2.493516 7.494852 8.824144 10.685851 8.982436 43 H 3.218096 6.969071 8.504730 10.575883 9.574977 41 42 43 41 H 0.000000 42 H 6.643233 0.000000 43 H 7.204032 1.776959 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3249918 0.0642612 0.0618947 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.0084846374 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2862.9743635630 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ 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-94797.chk" B after Tr= 0.000007 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= 36561243. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1125. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 1807 1314. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1125. Iteration 1 A^-1*A deviation from orthogonality is 2.36D-15 for 1957 1833. Error on total polarization charges = 0.00838 SCF Done: E(RwB97XD) = -1754.31092692 A.U. after 4 cycles NFock= 4 Conv=0.62D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001522 -0.000000278 0.000000032 2 9 -0.000000164 -0.000002421 -0.000000181 3 9 -0.000001246 0.000001050 -0.000000093 4 8 0.000001414 0.000000519 0.000000120 5 1 0.000001658 0.000000670 0.000000203 6 7 0.000000398 0.000001792 0.000000173 7 7 0.000001108 0.000001347 0.000000206 8 7 0.000000616 0.000001685 0.000000199 9 7 0.000000075 0.000000018 0.000000109 10 7 -0.000001540 -0.000001412 -0.000000164 11 6 0.000001192 0.000001332 0.000000132 12 6 -0.000000145 0.000002180 0.000000094 13 6 0.000000453 0.000001789 0.000000121 14 6 0.000000661 0.000001000 0.000000019 15 6 -0.000000287 -0.000000154 -0.000000121 16 6 0.000000154 -0.000000901 0.000000013 17 6 -0.000000516 -0.000001531 -0.000000101 18 6 -0.000001537 -0.000001414 -0.000000181 19 6 -0.000001871 -0.000000350 -0.000000192 20 6 -0.000001067 0.000000140 0.000000071 21 6 -0.000000084 0.000000621 0.000000050 22 6 0.000000547 0.000000084 0.000000057 23 6 0.000001399 -0.000000722 0.000000086 24 6 0.000000485 -0.000000399 -0.000000032 25 6 0.000000041 -0.000000689 -0.000000038 26 6 0.000000569 -0.000000997 0.000000003 27 6 0.000000143 -0.000001219 -0.000000083 28 6 -0.000000763 -0.000000993 -0.000000071 29 6 -0.000001317 -0.000000712 -0.000000147 30 6 -0.000000913 -0.000000463 -0.000000098 31 6 -0.000001394 -0.000001243 -0.000000275 32 1 0.000001634 0.000001062 0.000000206 33 1 -0.000000676 0.000002416 0.000000094 34 1 0.000000866 -0.000000985 -0.000000008 35 1 -0.000001900 -0.000001966 -0.000000300 36 1 -0.000000520 0.000001128 0.000000016 37 1 0.000001929 -0.000001026 0.000000072 38 1 0.000001298 -0.000001028 0.000000030 39 1 0.000000539 -0.000001410 -0.000000050 40 1 -0.000002061 -0.000000635 -0.000000190 41 1 -0.000001302 -0.000000285 -0.000000103 42 1 -0.000000301 0.000002098 0.000000106 43 1 0.000000903 0.000002302 0.000000215 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002421 RMS 0.000000963 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 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= 4.64D-11 DEPred=-1.59D-11 R=-2.91D+00 Trust test=-2.91D+00 RLast= 1.03D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 0 -1 0 0 0 -1 -1 -1 0 -1 -1 0 0 -1 0 ITU= -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 ITU= 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 0 0 -1 -1 0 -1 -1 0 ITU= -1 0 0 0 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 -1 -1 0 0 0 ITU= -1 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 -1 0 Eigenvalues --- 0.00221 0.00268 0.00364 0.00982 0.01164 Eigenvalues --- 0.01276 0.01558 0.01590 0.01688 0.01818 Eigenvalues --- 0.01867 0.01975 0.01990 0.02057 0.02102 Eigenvalues --- 0.02117 0.02144 0.02158 0.02165 0.02198 Eigenvalues --- 0.02212 0.02226 0.02257 0.02274 0.02391 Eigenvalues --- 0.02466 0.02530 0.02553 0.02601 0.02808 Eigenvalues --- 0.03241 0.03550 0.05079 0.05411 0.05500 Eigenvalues --- 0.05827 0.06322 0.06630 0.07126 0.07309 Eigenvalues --- 0.07927 0.08263 0.09242 0.10426 0.12347 Eigenvalues --- 0.13162 0.15153 0.15855 0.15914 0.15969 Eigenvalues --- 0.15994 0.16002 0.16010 0.16038 0.16131 Eigenvalues --- 0.16734 0.17801 0.19288 0.20636 0.20838 Eigenvalues --- 0.22017 0.22683 0.22863 0.22987 0.23846 Eigenvalues --- 0.24036 0.24290 0.24661 0.24779 0.25018 Eigenvalues --- 0.25125 0.25535 0.25858 0.26033 0.28261 Eigenvalues --- 0.29539 0.30095 0.30459 0.30981 0.32474 Eigenvalues --- 0.33237 0.34041 0.34414 0.34843 0.35014 Eigenvalues --- 0.35158 0.35204 0.35291 0.35391 0.35418 Eigenvalues --- 0.35447 0.35474 0.35625 0.35705 0.35792 Eigenvalues --- 0.36005 0.36223 0.36906 0.40672 0.42211 Eigenvalues --- 0.42425 0.42616 0.44231 0.45842 0.46643 Eigenvalues --- 0.46832 0.47933 0.48364 0.49100 0.50498 Eigenvalues --- 0.51287 0.51421 0.52036 0.52742 0.53523 Eigenvalues --- 0.55032 0.56215 0.56862 0.58200 0.61259 Eigenvalues --- 0.64732 0.68179 1.28582 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 166 165 164 163 162 161 160 159 158 157 RFO step: Lambda=-4.24256137D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.21486847D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004381 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29304 -0.00000 0.00000 -0.00000 -0.00000 3.29304 R2 3.24018 0.00000 0.00000 -0.00000 -0.00000 3.24018 R3 2.53678 -0.00000 0.00000 -0.00000 -0.00000 2.53678 R4 2.55221 0.00000 0.00000 -0.00000 -0.00000 2.55221 R5 1.84800 -0.00000 0.00000 -0.00000 -0.00000 1.84800 R6 2.60080 -0.00000 0.00000 0.00000 0.00000 2.60080 R7 2.55997 0.00000 0.00000 -0.00000 -0.00000 2.55997 R8 2.49910 -0.00000 0.00000 -0.00000 -0.00000 2.49910 R9 2.55995 0.00000 0.00000 0.00000 0.00000 2.55995 R10 2.49648 0.00000 0.00000 0.00000 0.00000 2.49648 R11 2.53354 0.00000 0.00000 0.00000 0.00000 2.53354 R12 2.74557 -0.00000 0.00000 -0.00000 -0.00000 2.74557 R13 2.45942 0.00000 0.00000 0.00000 0.00000 2.45942 R14 2.60205 -0.00000 0.00000 -0.00000 -0.00000 2.60205 R15 2.19169 0.00000 0.00000 0.00000 0.00000 2.19169 R16 2.04129 -0.00000 0.00000 -0.00000 -0.00000 2.04129 R17 2.04008 -0.00000 0.00000 -0.00000 -0.00000 2.04008 R18 2.86815 -0.00000 0.00000 -0.00000 -0.00000 2.86815 R19 2.05300 -0.00000 0.00000 -0.00000 -0.00000 2.05300 R20 2.06547 -0.00000 0.00000 -0.00000 -0.00000 2.06547 R21 2.96816 -0.00000 0.00000 -0.00000 -0.00000 2.96816 R22 2.77703 0.00000 0.00000 0.00000 0.00000 2.77703 R23 2.79643 -0.00000 0.00000 -0.00000 -0.00000 2.79643 R24 2.77796 -0.00000 0.00000 -0.00000 -0.00000 2.77796 R25 2.99340 -0.00000 0.00000 0.00000 0.00000 2.99341 R26 2.54433 0.00000 0.00000 0.00000 0.00000 2.54433 R27 2.04475 -0.00000 0.00000 -0.00000 -0.00000 2.04475 R28 2.73856 -0.00000 0.00000 0.00000 0.00000 2.73856 R29 2.55135 0.00000 0.00000 0.00000 0.00000 2.55135 R30 2.05689 -0.00000 0.00000 -0.00000 -0.00000 2.05689 R31 2.52421 0.00000 0.00000 0.00000 0.00000 2.52421 R32 2.79142 -0.00000 0.00000 -0.00000 -0.00000 2.79141 R33 2.05062 0.00000 0.00000 -0.00000 -0.00000 2.05062 R34 2.58393 0.00000 0.00000 0.00000 0.00000 2.58393 R35 2.04105 -0.00000 0.00000 -0.00000 -0.00000 2.04105 R36 2.78904 0.00000 0.00000 0.00000 0.00000 2.78904 R37 2.64643 0.00000 0.00000 0.00000 0.00000 2.64643 R38 2.64541 0.00000 0.00000 0.00000 0.00000 2.64541 R39 2.61821 -0.00000 0.00000 -0.00000 -0.00000 2.61821 R40 2.04914 -0.00000 0.00000 -0.00000 -0.00000 2.04914 R41 2.64493 0.00000 0.00000 0.00000 0.00000 2.64493 R42 2.04840 0.00000 0.00000 -0.00000 -0.00000 2.04840 R43 2.64376 0.00000 0.00000 -0.00000 -0.00000 2.64376 R44 2.71260 -0.00000 0.00000 -0.00000 -0.00000 2.71260 R45 2.61927 -0.00000 0.00000 -0.00000 -0.00000 2.61927 R46 2.04860 -0.00000 0.00000 -0.00000 -0.00000 2.04860 R47 2.04722 -0.00000 0.00000 -0.00000 -0.00000 2.04722 A1 1.55382 -0.00000 0.00000 0.00000 0.00000 1.55382 A2 1.86580 -0.00000 0.00000 -0.00000 -0.00000 1.86579 A3 1.79398 0.00000 0.00000 0.00000 0.00000 1.79398 A4 1.79334 -0.00000 0.00000 -0.00000 -0.00000 1.79334 A5 1.90975 0.00000 0.00000 0.00000 0.00000 1.90975 A6 2.09552 -0.00000 0.00000 -0.00000 -0.00000 2.09552 A7 2.27767 0.00000 0.00000 0.00000 0.00000 2.27767 A8 1.94989 -0.00000 0.00000 0.00000 0.00000 1.94989 A9 2.00092 -0.00000 0.00000 -0.00000 -0.00000 2.00092 A10 2.15845 0.00000 0.00000 0.00000 0.00000 2.15845 A11 2.12382 -0.00000 0.00000 -0.00000 -0.00000 2.12382 A12 1.92676 -0.00000 0.00000 -0.00000 -0.00000 1.92676 A13 2.21229 0.00000 0.00000 0.00000 0.00000 2.21229 A14 2.14413 0.00000 0.00000 0.00000 0.00000 2.14413 A15 1.92572 -0.00000 0.00000 -0.00000 -0.00000 1.92572 A16 1.88882 0.00000 0.00000 0.00000 0.00000 1.88882 A17 1.90501 0.00000 0.00000 0.00000 0.00000 1.90501 A18 1.96050 0.00000 0.00000 0.00000 0.00000 1.96050 A19 1.87661 0.00000 0.00000 0.00000 0.00000 1.87661 A20 1.90664 -0.00000 0.00000 0.00000 0.00000 1.90664 A21 1.97503 0.00000 0.00000 -0.00000 -0.00000 1.97503 A22 2.00789 -0.00000 0.00000 -0.00000 -0.00000 2.00789 A23 2.00664 -0.00000 0.00000 -0.00000 -0.00000 2.00664 A24 2.11579 0.00000 0.00000 0.00000 0.00000 2.11579 A25 2.11004 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2.09820 A44 2.19272 0.00000 0.00000 0.00000 0.00000 2.19273 A45 2.02819 -0.00000 0.00000 -0.00000 -0.00000 2.02819 A46 2.13288 -0.00000 0.00000 0.00001 0.00001 2.13288 A47 1.92906 0.00000 0.00000 -0.00000 -0.00000 1.92906 A48 1.94456 -0.00000 0.00000 -0.00000 -0.00000 1.94456 A49 1.99223 0.00000 0.00000 -0.00000 -0.00000 1.99223 A50 2.19576 0.00000 0.00000 0.00000 0.00000 2.19576 A51 2.09509 -0.00000 0.00000 -0.00000 -0.00000 2.09509 A52 1.93201 0.00000 0.00000 0.00000 0.00000 1.93201 A53 2.10273 -0.00000 0.00000 -0.00000 -0.00000 2.10273 A54 2.24839 -0.00000 0.00000 0.00000 0.00000 2.24839 A55 1.99678 0.00000 0.00000 -0.00000 -0.00000 1.99678 A56 2.07776 -0.00000 0.00000 -0.00000 -0.00000 2.07776 A57 2.20861 0.00000 0.00000 0.00000 0.00000 2.20861 A58 2.11876 0.00000 0.00000 0.00000 0.00000 2.11876 A59 2.08765 -0.00000 0.00000 -0.00000 -0.00000 2.08764 A60 2.07678 0.00000 0.00000 -0.00000 -0.00000 2.07678 A61 2.10771 -0.00000 0.00000 0.00000 0.00000 2.10771 A62 2.10200 0.00000 0.00000 0.00000 0.00000 2.10200 A63 2.07341 0.00000 0.00000 -0.00000 -0.00000 2.07341 A64 2.08894 0.00000 0.00000 0.00000 0.00000 2.08894 A65 2.09960 0.00000 0.00000 -0.00000 -0.00000 2.09960 A66 2.09463 -0.00000 0.00000 0.00000 0.00000 2.09463 A67 2.09625 0.00000 0.00000 -0.00000 -0.00000 2.09625 A68 2.09265 -0.00000 0.00000 0.00000 0.00000 2.09265 A69 2.09428 -0.00000 0.00000 -0.00000 -0.00000 2.09428 A70 2.08913 -0.00000 0.00000 0.00000 0.00000 2.08913 A71 2.09442 0.00000 0.00000 0.00000 0.00000 2.09442 A72 2.09963 0.00000 0.00000 -0.00000 -0.00000 2.09963 A73 2.10754 0.00000 0.00000 0.00000 0.00000 2.10754 A74 2.07912 -0.00000 0.00000 0.00000 0.00000 2.07912 A75 2.09653 -0.00000 0.00000 -0.00000 -0.00000 2.09653 A76 3.14130 0.00000 0.00000 0.00000 0.00000 3.14130 A77 3.14160 0.00000 0.00000 0.00000 0.00000 3.14161 D1 0.00755 0.00000 0.00000 0.00000 0.00000 0.00755 D2 3.13403 0.00000 0.00000 0.00001 0.00001 3.13404 D3 -0.00857 -0.00000 0.00000 -0.00000 -0.00000 -0.00857 D4 3.12222 -0.00000 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2.44868 0.00000 0.00000 -0.00001 -0.00001 2.44867 D42 -0.10131 0.00000 0.00000 -0.00001 -0.00001 -0.10132 D43 0.07857 -0.00000 0.00000 0.00001 0.00001 0.07858 D44 2.67211 -0.00000 0.00000 0.00000 0.00000 2.67211 D45 -2.39380 -0.00000 0.00000 0.00001 0.00001 -2.39380 D46 0.19973 -0.00000 0.00000 0.00000 0.00000 0.19974 D47 -2.89632 0.00000 0.00000 -0.00000 -0.00000 -2.89633 D48 0.26216 0.00000 0.00000 -0.00001 -0.00001 0.26216 D49 -0.27479 0.00000 0.00000 -0.00000 -0.00000 -0.27479 D50 2.88370 -0.00000 0.00000 -0.00000 -0.00000 2.88369 D51 2.28131 -0.00000 0.00000 -0.00001 -0.00001 2.28131 D52 -0.84339 -0.00000 0.00000 -0.00001 -0.00001 -0.84339 D53 0.05888 0.00000 0.00000 0.00001 0.00001 0.05889 D54 3.08811 -0.00000 0.00000 0.00001 0.00001 3.08812 D55 -2.51433 0.00000 0.00000 0.00000 0.00000 -2.51433 D56 0.51490 -0.00000 0.00000 0.00000 0.00000 0.51490 D57 1.21944 0.00000 0.00000 0.00000 0.00000 1.21944 D58 -2.03452 -0.00000 0.00000 0.00000 0.00000 -2.03451 D59 -0.22433 -0.00000 0.00000 0.00000 0.00000 -0.22433 D60 -2.56578 -0.00000 0.00000 0.00000 0.00000 -2.56578 D61 2.28271 -0.00000 0.00000 -0.00000 -0.00000 2.28270 D62 -0.05874 -0.00000 0.00000 -0.00000 -0.00000 -0.05874 D63 3.13203 -0.00000 0.00000 -0.00000 -0.00000 3.13203 D64 -0.20394 -0.00000 0.00000 0.00000 0.00000 -0.20394 D65 -0.02665 -0.00000 0.00000 0.00000 0.00000 -0.02665 D66 2.92057 0.00000 0.00000 0.00000 0.00000 2.92057 D67 -2.83769 0.00000 0.00000 0.00000 0.00000 -2.83768 D68 0.48450 -0.00000 0.00000 0.00000 0.00000 0.48450 D69 0.49456 -0.00000 0.00000 -0.00000 -0.00000 0.49456 D70 -2.46644 -0.00000 0.00000 -0.00000 -0.00000 -2.46645 D71 -0.25981 0.00000 0.00000 0.00000 0.00000 -0.25981 D72 2.68904 0.00000 0.00000 0.00000 0.00000 2.68904 D73 2.77082 -0.00000 0.00000 -0.00000 -0.00000 2.77082 D74 -0.25482 0.00000 0.00000 -0.00000 -0.00000 -0.25483 D75 -0.06912 -0.00000 0.00000 -0.00005 -0.00005 -0.06917 D76 3.05655 -0.00000 0.00000 -0.00004 -0.00004 3.05651 D77 1.26326 -0.00000 0.00000 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0.00000 0.00000 -0.00689 D96 3.13573 -0.00000 0.00000 0.00000 0.00000 3.13573 D97 -0.00478 -0.00000 0.00000 0.00000 0.00000 -0.00478 D98 -3.14010 -0.00000 0.00000 -0.00000 -0.00000 -3.14010 D99 3.12451 0.00000 0.00000 0.00000 0.00000 3.12451 D100 -0.01082 0.00000 0.00000 0.00000 0.00000 -0.01082 D101 -0.00135 0.00000 0.00000 0.00000 0.00000 -0.00135 D102 -3.13954 0.00000 0.00000 0.00000 0.00000 -3.13954 D103 3.13399 0.00000 0.00000 0.00000 0.00000 3.13399 D104 -0.00420 0.00000 0.00000 0.00000 0.00000 -0.00420 D105 0.00328 0.00000 0.00000 -0.00000 -0.00000 0.00328 D106 -3.14003 0.00000 0.00000 0.00000 0.00000 -3.14003 D107 3.14146 0.00000 0.00000 0.00000 0.00000 3.14146 D108 -0.00185 0.00000 0.00000 0.00000 0.00000 -0.00185 D109 0.00090 -0.00000 0.00000 -0.00000 -0.00000 0.00090 D110 3.14146 0.00000 0.00000 -0.00000 -0.00000 3.14146 D111 -3.13897 -0.00000 0.00000 -0.00000 -0.00000 -3.13897 D112 0.00159 0.00000 0.00000 -0.00000 -0.00000 0.00159 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000218 0.000006 NO RMS Displacement 0.000044 0.000004 NO Predicted change in Energy=-2.183598D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.698595 5.255631 7.297019 2 9 0 -1.098346 8.020831 3.889181 3 9 0 3.916380 9.708284 4.006345 4 8 0 3.114797 5.639117 4.848453 5 1 0 3.293441 5.419489 3.912413 6 7 0 5.245582 7.458535 0.932366 7 7 0 4.379187 6.034007 2.446627 8 7 0 4.970330 7.082094 3.068871 9 7 0 2.057541 7.509886 8.469825 10 7 0 -0.507650 9.397683 15.390511 11 6 0 4.568154 6.309405 1.168464 12 6 0 5.475835 7.918204 2.150811 13 6 0 4.955344 7.170377 4.519003 14 6 0 3.553386 6.928338 5.047700 15 6 0 2.441466 8.032678 4.942321 16 6 0 1.081352 7.560675 4.600072 17 6 0 0.135994 8.437656 4.212783 18 6 0 0.376354 9.857377 4.376329 19 6 0 1.664931 10.258624 4.339066 20 6 0 2.680438 9.398544 4.454169 21 6 0 3.101060 7.551040 6.299580 22 6 0 2.320444 6.882269 7.360412 23 6 0 1.044187 5.475826 8.866484 24 6 0 1.333860 6.725491 9.339875 25 6 0 0.939465 7.282820 10.648351 26 6 0 0.403349 6.470803 11.655531 27 6 0 0.027312 7.009771 12.875251 28 6 0 0.189776 8.380482 13.107058 29 6 0 0.730937 9.201235 12.111692 30 6 0 1.101432 8.651344 10.894520 31 6 0 -0.195930 8.943274 14.369992 32 1 0 4.204449 5.657421 0.387776 33 1 0 5.989657 8.831494 2.410320 34 1 0 0.851262 6.506393 4.679721 35 1 0 -0.454271 10.488428 4.687095 36 1 0 3.741185 8.326406 6.707724 37 1 0 0.481600 4.685487 9.341273 38 1 0 0.286070 5.404499 11.497200 39 1 0 -0.385582 6.374032 13.650063 40 1 0 0.857362 10.262436 12.293584 41 1 0 1.521057 9.280563 10.118874 42 1 0 5.341376 8.145063 4.804005 43 1 0 5.601837 6.391984 4.932287 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.204092 0.000000 3 F 5.964329 5.292325 0.000000 4 O 2.854499 4.933897 4.231998 0.000000 5 H 3.745123 5.104441 4.334817 0.977917 0.000000 6 N 7.612010 7.021706 4.034537 4.815212 4.104782 7 N 5.596225 6.002649 4.018360 2.742879 1.924838 8 N 5.649553 6.195398 2.981030 2.948236 2.507543 9 N 2.566316 5.585963 5.311393 4.210926 5.164031 10 N 9.355679 11.598501 12.217518 11.763670 12.728750 11 C 6.848649 6.514638 4.475573 4.012961 3.153743 12 C 6.916668 6.800906 3.013187 4.248060 3.756282 13 C 4.689353 6.145496 2.789846 2.416797 2.489072 14 C 3.361195 4.916739 2.990700 1.376282 1.906063 15 C 3.715972 3.693171 2.420553 2.488237 2.935188 16 C 3.601075 2.338417 3.605845 2.808732 3.154504 17 C 4.698885 1.342407 3.993549 4.136323 4.378245 18 C 5.608460 2.405193 3.562429 5.051306 5.330992 19 C 5.812104 3.584105 2.341495 4.868412 5.123603 20 C 5.119525 4.061590 1.350569 3.804921 4.062285 21 C 2.868918 4.864744 3.252288 2.400293 3.206102 22 C 1.742603 5.003388 4.667241 2.913136 3.869774 23 C 1.714631 5.986739 7.055789 4.523126 5.441061 24 C 2.542987 6.107667 6.634230 4.952254 5.916329 25 C 3.989637 7.098148 7.672102 6.408795 7.374692 26 C 4.706477 8.060636 9.018465 7.374277 8.331493 27 C 6.081683 9.112563 10.053075 8.708659 9.671043 28 C 6.767406 9.314390 9.923388 9.180163 10.146021 29 C 6.299621 8.505840 8.723577 8.433630 9.385958 30 C 4.982919 7.369623 7.515851 7.048552 7.999976 31 C 8.198468 10.559955 11.175935 10.608396 11.573839 32 H 7.360596 6.779763 5.439349 4.591875 3.648234 33 H 7.421578 7.285876 2.759444 4.939695 4.600830 34 H 3.022024 2.592190 4.483357 2.429862 2.781072 35 H 6.231268 2.672178 4.491618 6.023297 6.351349 36 H 3.734849 5.608798 3.039364 3.327278 4.057636 37 H 2.446450 6.583772 8.092445 5.294202 6.157738 38 H 4.433837 8.163562 9.370946 7.229286 8.159259 39 H 6.779070 9.924454 11.073636 9.500584 10.453143 40 H 7.123302 8.915356 8.851159 9.049921 9.981616 41 H 4.918786 6.874392 6.579022 6.601324 7.521263 42 H 5.275773 6.505563 2.260649 3.352521 3.523880 43 H 4.703036 6.973784 3.833534 2.599847 2.704548 6 7 8 9 10 6 N 0.000000 7 N 2.252311 0.000000 8 N 2.186807 1.354668 0.000000 9 N 8.184102 6.621719 6.151231 0.000000 10 N 15.681133 14.238666 13.681850 7.618391 0.000000 11 C 1.354677 1.321081 2.090537 7.813719 15.413237 12 C 1.322467 2.200077 1.340690 7.195929 14.604130 13 C 3.609881 2.432701 1.452894 4.911367 12.369110 14 C 4.481139 2.871821 2.438675 3.779773 11.382592 15 C 4.926707 3.738708 3.287640 3.586641 10.941901 16 C 5.550072 4.224186 4.206870 3.991304 11.060430 17 C 6.150423 5.186667 5.149455 4.761881 11.237328 18 C 6.428429 5.862131 5.524152 5.009373 11.059158 19 C 5.680419 5.366181 4.757037 4.977235 11.295829 20 C 4.769350 4.270373 3.539575 4.481129 11.391553 21 C 5.780529 4.333617 3.761855 2.408441 9.953789 22 C 7.085780 5.394743 5.047687 1.301468 8.877382 23 C 9.194188 7.255919 7.183802 2.306864 7.768660 24 C 9.301888 7.567630 7.257862 1.376944 6.866001 25 C 10.628917 8.981063 8.587006 2.459193 5.390256 26 C 11.807162 10.040019 9.744830 3.736946 4.831834 27 C 13.040868 11.342272 10.981973 4.876446 3.509251 28 C 13.214927 11.691959 11.193959 5.074487 2.595237 29 C 12.181804 10.805301 10.209594 4.228917 3.510462 30 C 10.855473 9.431915 8.869707 2.845386 4.833229 31 C 14.573410 13.098174 12.564615 6.476473 1.159791 32 H 2.150476 2.100290 3.131220 8.565066 16.164019 33 H 2.150119 3.228136 2.129111 7.343418 14.526559 34 H 5.853143 4.201917 4.460155 4.102072 11.177085 35 H 7.467701 6.944341 6.606667 5.430466 10.758982 36 H 6.030852 4.880480 4.037370 2.570284 9.725791 37 H 10.054603 8.034042 8.076847 3.349663 7.731538 38 H 11.850381 9.953028 9.787407 4.090937 5.633238 39 H 13.950841 12.179311 11.880605 5.838997 3.490921 40 H 12.497824 11.280311 10.588975 4.861902 3.493137 41 H 10.078879 8.807519 8.150662 2.478402 5.649737 42 H 3.933203 3.307506 2.068397 4.962384 12.159534 43 H 4.154975 2.793121 2.085035 5.130878 12.479363 11 12 13 14 15 11 C 0.000000 12 C 2.092158 0.000000 13 C 3.480992 2.537419 0.000000 14 C 4.057254 3.614915 1.517758 0.000000 15 C 4.662024 4.124685 2.691161 1.570680 0.000000 16 C 5.049693 5.043628 3.894447 2.590593 1.479807 17 C 5.782852 5.747648 4.992585 3.828015 2.451823 18 C 6.360007 5.892201 5.311072 4.373047 2.813283 19 C 5.837615 4.978857 4.516245 3.893485 2.433466 20 C 4.888979 3.912942 3.184985 2.686305 1.470031 21 C 5.479267 4.794440 2.598794 1.469544 1.584042 22 C 6.612155 6.178155 3.885783 2.621241 2.680531 23 C 8.507216 8.408626 6.088452 4.794683 4.887631 24 C 8.798053 8.382193 6.045980 4.836342 4.719535 25 C 10.197215 9.653526 7.328631 6.190762 5.947863 26 C 11.284955 10.870362 8.493532 7.334541 7.187528 27 C 12.576113 12.063386 9.702483 8.585475 8.354990 28 C 12.883695 12.173557 9.895943 8.853014 8.476675 29 C 11.951617 11.107627 8.922944 7.939285 7.462661 30 C 10.587682 9.804354 7.595599 6.570094 6.132464 31 C 14.279850 13.510295 11.257032 10.248047 9.831888 32 H 1.080203 3.136216 4.463174 4.873809 5.430823 33 H 3.150208 1.079563 2.876744 4.063642 4.431568 34 H 5.116934 5.456672 4.160552 2.759515 2.219742 35 H 7.420900 6.942978 6.348359 5.372671 3.805410 36 H 5.952779 4.892965 2.757007 2.178426 2.211830 37 H 9.280724 9.332502 7.031597 5.735941 5.864771 38 H 11.217749 10.982139 8.579958 7.388741 7.383732 39 H 13.428849 12.998980 10.608295 9.477519 9.304197 40 H 12.375974 11.388660 9.316566 8.419476 7.843614 41 H 9.910722 8.999240 6.899693 5.948119 5.403801 42 H 4.145440 2.666268 1.086398 2.176399 2.905381 43 H 3.904060 3.175191 1.093001 2.120648 3.560888 16 17 18 19 20 16 C 0.000000 17 C 1.346399 0.000000 18 C 2.412866 1.449183 0.000000 19 C 2.772655 2.381076 1.350117 0.000000 20 C 2.440517 2.730526 2.350615 1.335755 0.000000 21 C 2.639628 3.732616 4.054887 3.638281 2.644945 22 C 3.100816 4.135047 4.640636 4.577991 3.861021 23 C 4.748711 5.590544 6.309159 6.614982 6.126464 24 C 4.819443 5.536557 5.946622 6.131943 5.729625 25 C 6.056321 6.587545 6.803213 7.013472 6.773121 26 C 7.171263 7.702888 8.028474 8.334856 8.100395 27 C 8.360209 8.780036 8.970082 9.279186 9.146580 28 C 8.592777 8.894622 8.856730 9.087419 9.061586 29 C 7.696666 7.958001 7.771235 7.899628 7.904248 30 C 6.388274 6.754506 6.668363 6.773098 6.673057 31 C 9.949591 10.175201 10.051686 10.286516 10.334616 32 H 5.578490 6.238005 6.942802 6.575174 5.731856 33 H 5.522811 6.137536 6.035462 4.945707 3.930623 34 H 1.082034 2.111733 3.398041 3.854522 3.429475 35 H 3.307182 2.186104 1.088457 2.159849 3.326936 36 H 3.478973 4.385717 4.370511 3.695245 2.711674 37 H 5.577222 6.363932 7.170091 7.581702 7.136637 38 H 7.269935 7.892104 8.398993 8.758006 8.443321 39 H 9.244585 9.674340 9.935612 10.295112 10.154438 40 H 8.157194 8.315621 7.942189 7.995407 8.094834 41 H 5.797286 6.124607 5.883866 5.863743 5.783335 42 H 4.304753 5.247014 5.269380 4.266094 2.962126 43 H 4.680917 5.880298 6.294737 5.549959 4.219309 21 22 23 24 25 21 C 0.000000 22 C 1.477153 0.000000 23 C 3.889246 2.423875 0.000000 24 C 3.612190 2.217251 1.367359 0.000000 25 C 4.863769 3.588606 2.539930 1.475898 0.000000 26 C 6.093502 4.721504 3.029758 2.508581 1.400429 27 C 7.278760 5.973957 4.411035 3.779784 2.421913 28 C 7.450189 6.309385 5.210519 4.270784 2.795020 29 C 6.490090 5.520761 4.950572 3.765075 2.421810 30 C 5.130561 4.135884 3.768304 2.485931 1.399889 31 C 8.828364 7.727489 6.621909 5.706215 4.230465 32 H 6.304973 7.325802 9.050344 9.461561 10.889511 33 H 5.010977 6.462663 8.797740 8.609902 9.786112 34 H 2.962570 3.079916 4.316049 4.690197 6.019566 35 H 4.885564 5.277315 6.696182 6.245436 6.910499 36 H 1.085143 2.128389 4.478822 3.909777 4.946438 37 H 4.932024 3.482960 1.080076 2.210875 2.943507 38 H 6.288646 4.841023 2.738703 2.738053 2.162304 39 H 8.220196 6.865901 5.072833 4.653786 3.404691 40 H 6.950823 6.156486 5.889953 4.632647 3.404650 41 H 4.480476 3.741650 4.033845 2.677736 2.146991 42 H 2.758373 4.154022 6.488020 6.216871 7.367270 43 H 3.076814 4.111412 6.090109 6.144402 7.429986 26 27 28 29 30 26 C 0.000000 27 C 1.385499 0.000000 28 C 2.408199 1.399635 0.000000 29 C 2.787589 2.425000 1.399015 0.000000 30 C 2.412719 2.787793 2.408279 1.386057 0.000000 31 C 3.720289 2.454083 1.435446 2.454698 3.721192 32 H 11.919406 13.236856 13.612965 12.730833 11.357111 33 H 11.056835 12.181257 12.176298 11.041171 9.793306 34 H 6.990266 8.252212 8.658510 7.906380 6.579296 35 H 8.089247 8.909483 8.703679 7.627990 6.657869 36 H 6.250215 7.318795 7.318942 6.247382 4.960155 37 H 2.923912 4.254136 5.283871 5.303712 4.304043 38 H 1.084356 2.131402 3.384877 3.871783 3.401476 39 H 2.147076 1.083965 2.156788 3.406798 3.871741 40 H 3.871655 3.406926 2.156191 1.084074 2.147688 41 H 3.391951 3.871096 3.392890 2.145205 1.083341 42 H 8.609916 9.730014 9.774206 8.704822 7.438267 43 H 8.498970 9.723562 10.003570 9.119288 7.804267 31 32 33 34 35 31 C 0.000000 32 H 15.022068 0.000000 33 H 13.465056 4.165620 0.000000 34 H 10.046709 5.512296 6.079422 0.000000 35 H 9.808809 7.970348 7.032307 4.190594 0.000000 36 H 8.636651 6.876034 4.876312 3.972015 5.134115 37 H 6.623882 9.745223 9.775795 5.018209 7.497424 38 H 4.583468 11.782910 11.262619 6.929043 8.530649 39 H 2.674934 14.052408 13.153502 9.056177 9.862443 40 H 2.676019 13.196872 11.227954 8.489924 7.722055 41 H 4.597152 10.724832 8.921427 6.142396 5.904666 42 H 11.081832 5.194617 2.573166 4.781403 6.252563 43 H 11.366330 4.810910 3.530146 4.758660 7.315560 36 37 38 39 40 36 H 0.000000 37 H 5.551285 0.000000 38 H 6.588963 2.281059 0.000000 39 H 8.308913 4.708382 2.454777 0.000000 40 H 6.577726 6.321368 4.955819 4.301701 0.000000 41 H 4.180350 4.774919 4.295211 4.955047 2.476677 42 H 2.493520 7.494858 8.824153 10.685848 8.982396 43 H 3.218104 6.969083 8.504739 10.575875 9.574922 41 42 43 41 H 0.000000 42 H 6.643194 0.000000 43 H 7.203981 1.776959 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3249906 0.0642609 0.0618947 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.0078367329 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2862.9737156718 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ 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-94797.chk" B after Tr= -0.000009 -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= 36561243. Iteration 1 A*A^-1 deviation from unit magnitude is 4.11D-15 for 246. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 1876 1314. Iteration 1 A^-1*A deviation from unit magnitude is 4.11D-15 for 246. Iteration 1 A^-1*A deviation from orthogonality is 2.49D-15 for 3238 3114. Error on total polarization charges = 0.00838 SCF Done: E(RwB97XD) = -1754.31092692 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 0.000001729 -0.000000337 0.000000176 2 9 -0.000000177 -0.000002452 -0.000000145 3 9 -0.000001439 0.000001103 0.000000005 4 8 0.000001504 0.000000651 0.000000212 5 1 0.000001638 0.000000566 0.000000096 6 7 0.000000259 0.000001881 0.000000112 7 7 0.000001513 0.000001238 0.000000120 8 7 0.000000300 0.000001886 0.000000133 9 7 -0.000000098 -0.000000019 -0.000000147 10 7 -0.000001717 -0.000001406 -0.000000282 11 6 0.000001056 0.000001397 0.000000227 12 6 0.000000204 0.000001838 0.000000142 13 6 0.000000317 0.000001877 0.000000160 14 6 0.000000307 0.000000545 0.000000136 15 6 -0.000000095 0.000000465 0.000000175 16 6 0.000000068 -0.000000866 -0.000000093 17 6 -0.000000443 -0.000001615 -0.000000163 18 6 -0.000001385 -0.000001349 -0.000000214 19 6 -0.000001629 -0.000000639 -0.000000146 20 6 -0.000001314 0.000000312 -0.000000256 21 6 0.000000226 0.000000613 -0.000000015 22 6 0.000000369 0.000000215 0.000000065 23 6 0.000001385 -0.000000604 0.000000029 24 6 0.000000509 -0.000000505 0.000000070 25 6 0.000000071 -0.000000611 -0.000000025 26 6 0.000000593 -0.000000925 -0.000000047 27 6 0.000000162 -0.000001079 -0.000000042 28 6 -0.000000886 -0.000001102 -0.000000196 29 6 -0.000001378 -0.000000745 -0.000000138 30 6 -0.000000908 -0.000000610 -0.000000111 31 6 -0.000001093 -0.000001231 -0.000000027 32 1 0.000001612 0.000001083 0.000000165 33 1 -0.000000683 0.000002456 0.000000101 34 1 0.000000825 -0.000001092 0.000000015 35 1 -0.000001959 -0.000001916 -0.000000232 36 1 -0.000000479 0.000001046 0.000000059 37 1 0.000001900 -0.000001060 0.000000105 38 1 0.000001354 -0.000001109 0.000000039 39 1 0.000000574 -0.000001418 -0.000000031 40 1 -0.000002122 -0.000000603 -0.000000204 41 1 -0.000001323 -0.000000263 -0.000000142 42 1 -0.000000306 0.000002114 0.000000100 43 1 0.000000961 0.000002268 0.000000211 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002456 RMS 0.000000968 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000217 RMS 0.000000050 Search for a local minimum. Step number 167 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 167 DE= 3.64D-12 DEPred=-2.18D-11 R=-1.67D-01 Trust test=-1.67D-01 RLast= 1.23D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 0 0 -1 0 0 0 -1 -1 -1 0 -1 -1 0 0 -1 ITU= 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 ITU= 0 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 0 0 -1 -1 0 -1 -1 ITU= 0 -1 0 0 0 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 -1 -1 0 0 ITU= 0 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 -1 Eigenvalues --- 0.00221 0.00268 0.00364 0.00982 0.01164 Eigenvalues --- 0.01276 0.01558 0.01590 0.01688 0.01818 Eigenvalues --- 0.01867 0.01975 0.01990 0.02057 0.02102 Eigenvalues --- 0.02117 0.02144 0.02158 0.02165 0.02198 Eigenvalues --- 0.02212 0.02226 0.02257 0.02274 0.02391 Eigenvalues --- 0.02466 0.02530 0.02553 0.02601 0.02808 Eigenvalues --- 0.03241 0.03550 0.05079 0.05411 0.05500 Eigenvalues --- 0.05827 0.06322 0.06630 0.07126 0.07309 Eigenvalues --- 0.07927 0.08263 0.09242 0.10426 0.12347 Eigenvalues --- 0.13162 0.15153 0.15855 0.15914 0.15969 Eigenvalues --- 0.15994 0.16002 0.16010 0.16038 0.16131 Eigenvalues --- 0.16734 0.17801 0.19288 0.20636 0.20838 Eigenvalues --- 0.22017 0.22683 0.22863 0.22987 0.23846 Eigenvalues --- 0.24036 0.24290 0.24661 0.24779 0.25018 Eigenvalues --- 0.25125 0.25535 0.25858 0.26033 0.28261 Eigenvalues --- 0.29539 0.30095 0.30459 0.30981 0.32474 Eigenvalues --- 0.33237 0.34041 0.34414 0.34843 0.35014 Eigenvalues --- 0.35158 0.35204 0.35291 0.35391 0.35418 Eigenvalues --- 0.35447 0.35474 0.35625 0.35705 0.35792 Eigenvalues --- 0.36005 0.36223 0.36906 0.40672 0.42211 Eigenvalues --- 0.42425 0.42616 0.44231 0.45842 0.46643 Eigenvalues --- 0.46832 0.47933 0.48364 0.49100 0.50498 Eigenvalues --- 0.51287 0.51421 0.52036 0.52742 0.53523 Eigenvalues --- 0.55032 0.56215 0.56862 0.58200 0.61259 Eigenvalues --- 0.64732 0.68179 1.28582 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 167 166 165 164 163 162 161 160 159 158 RFO step: Lambda=-4.62457623D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.21486828D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004360 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29304 -0.00000 0.00000 0.00000 0.00000 3.29304 R2 3.24018 -0.00000 0.00000 0.00000 0.00000 3.24018 R3 2.53678 0.00000 0.00000 0.00000 0.00000 2.53678 R4 2.55221 -0.00000 0.00000 0.00000 0.00000 2.55221 R5 1.84800 0.00000 0.00000 0.00000 0.00000 1.84800 R6 2.60080 -0.00000 0.00000 -0.00000 -0.00000 2.60080 R7 2.55997 -0.00000 0.00000 0.00000 0.00000 2.55997 R8 2.49910 0.00000 0.00000 0.00000 0.00000 2.49910 R9 2.55995 -0.00000 0.00000 -0.00000 -0.00000 2.55995 R10 2.49648 -0.00000 0.00000 -0.00000 -0.00000 2.49648 R11 2.53354 -0.00000 0.00000 -0.00000 -0.00000 2.53354 R12 2.74557 0.00000 0.00000 0.00000 0.00000 2.74557 R13 2.45942 -0.00000 0.00000 -0.00000 -0.00000 2.45942 R14 2.60205 0.00000 0.00000 0.00000 0.00000 2.60205 R15 2.19169 -0.00000 0.00000 -0.00000 -0.00000 2.19169 R16 2.04129 0.00000 0.00000 0.00000 0.00000 2.04129 R17 2.04008 0.00000 0.00000 0.00000 0.00000 2.04008 R18 2.86815 0.00000 0.00000 0.00000 0.00000 2.86815 R19 2.05300 0.00000 0.00000 0.00000 0.00000 2.05300 R20 2.06547 0.00000 0.00000 0.00000 0.00000 2.06547 R21 2.96816 0.00000 0.00000 0.00000 0.00000 2.96816 R22 2.77703 -0.00000 0.00000 -0.00000 -0.00000 2.77703 R23 2.79643 0.00000 0.00000 0.00000 0.00000 2.79643 R24 2.77796 0.00000 0.00000 0.00000 0.00000 2.77796 R25 2.99341 0.00000 0.00000 -0.00000 -0.00000 2.99340 R26 2.54433 -0.00000 0.00000 -0.00000 -0.00000 2.54433 R27 2.04475 0.00000 0.00000 0.00000 0.00000 2.04475 R28 2.73856 0.00000 0.00000 0.00000 0.00000 2.73856 R29 2.55135 -0.00000 0.00000 -0.00000 -0.00000 2.55135 R30 2.05689 0.00000 0.00000 0.00000 0.00000 2.05689 R31 2.52421 -0.00000 0.00000 -0.00000 -0.00000 2.52421 R32 2.79141 0.00000 0.00000 0.00000 0.00000 2.79142 R33 2.05062 -0.00000 0.00000 0.00000 0.00000 2.05062 R34 2.58393 -0.00000 0.00000 -0.00000 -0.00000 2.58393 R35 2.04105 0.00000 0.00000 0.00000 0.00000 2.04105 R36 2.78904 -0.00000 0.00000 -0.00000 -0.00000 2.78904 R37 2.64643 -0.00000 0.00000 -0.00000 -0.00000 2.64643 R38 2.64541 -0.00000 0.00000 -0.00000 -0.00000 2.64541 R39 2.61821 0.00000 0.00000 0.00000 0.00000 2.61821 R40 2.04914 0.00000 0.00000 0.00000 0.00000 2.04914 R41 2.64493 -0.00000 0.00000 -0.00000 -0.00000 2.64493 R42 2.04840 0.00000 0.00000 0.00000 0.00000 2.04840 R43 2.64376 -0.00000 0.00000 -0.00000 -0.00000 2.64376 R44 2.71260 0.00000 0.00000 0.00000 0.00000 2.71260 R45 2.61927 0.00000 0.00000 0.00000 0.00000 2.61927 R46 2.04860 0.00000 0.00000 0.00000 0.00000 2.04860 R47 2.04722 0.00000 0.00000 0.00000 0.00000 2.04722 A1 1.55382 0.00000 0.00000 -0.00000 -0.00000 1.55382 A2 1.86579 0.00000 0.00000 0.00000 0.00000 1.86580 A3 1.79398 -0.00000 0.00000 -0.00000 -0.00000 1.79398 A4 1.79334 0.00000 0.00000 0.00000 0.00000 1.79334 A5 1.90975 -0.00000 0.00000 -0.00000 -0.00000 1.90975 A6 2.09552 0.00000 0.00000 0.00000 0.00000 2.09552 A7 2.27767 -0.00000 0.00000 -0.00000 -0.00000 2.27767 A8 1.94989 0.00000 0.00000 -0.00000 -0.00000 1.94989 A9 2.00092 -0.00000 0.00000 0.00000 0.00000 2.00092 A10 2.15845 -0.00000 0.00000 -0.00000 -0.00000 2.15845 A11 2.12382 0.00000 0.00000 0.00000 0.00000 2.12382 A12 1.92676 0.00000 0.00000 0.00000 0.00000 1.92676 A13 2.21229 -0.00000 0.00000 -0.00000 -0.00000 2.21229 A14 2.14413 -0.00000 0.00000 -0.00000 -0.00000 2.14413 A15 1.92572 0.00000 0.00000 0.00000 0.00000 1.92572 A16 1.88882 -0.00000 0.00000 -0.00000 -0.00000 1.88882 A17 1.90501 -0.00000 0.00000 -0.00000 -0.00000 1.90501 A18 1.96050 -0.00000 0.00000 -0.00000 -0.00000 1.96050 A19 1.87661 -0.00000 0.00000 -0.00000 -0.00000 1.87661 A20 1.90664 0.00000 0.00000 -0.00000 -0.00000 1.90664 A21 1.97503 -0.00000 0.00000 0.00000 0.00000 1.97503 A22 2.00789 0.00000 0.00000 0.00000 0.00000 2.00789 A23 2.00664 0.00000 0.00000 0.00000 0.00000 2.00664 A24 2.11579 -0.00000 0.00000 -0.00000 -0.00000 2.11579 A25 2.11004 -0.00000 0.00000 -0.00000 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2.10200 A63 2.07341 0.00000 0.00000 0.00000 0.00000 2.07341 A64 2.08894 0.00000 0.00000 0.00000 0.00000 2.08894 A65 2.09960 -0.00000 0.00000 0.00000 0.00000 2.09960 A66 2.09463 -0.00000 0.00000 -0.00000 -0.00000 2.09463 A67 2.09625 -0.00000 0.00000 0.00000 0.00000 2.09625 A68 2.09265 0.00000 0.00000 -0.00000 -0.00000 2.09265 A69 2.09428 0.00000 0.00000 0.00000 0.00000 2.09428 A70 2.08913 0.00000 0.00000 -0.00000 -0.00000 2.08913 A71 2.09442 -0.00000 0.00000 -0.00000 -0.00000 2.09442 A72 2.09963 -0.00000 0.00000 0.00000 0.00000 2.09963 A73 2.10754 -0.00000 0.00000 -0.00000 -0.00000 2.10754 A74 2.07912 -0.00000 0.00000 -0.00000 -0.00000 2.07912 A75 2.09653 0.00000 0.00000 0.00000 0.00000 2.09653 A76 3.14130 -0.00000 0.00000 -0.00000 -0.00000 3.14130 A77 3.14161 -0.00000 0.00000 -0.00001 -0.00001 3.14160 D1 0.00755 -0.00000 0.00000 -0.00000 -0.00000 0.00755 D2 3.13404 -0.00000 0.00000 -0.00001 -0.00001 3.13403 D3 -0.00857 0.00000 0.00000 0.00000 0.00000 -0.00857 D4 3.12223 0.00000 0.00000 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0.00000 0.00000 0.00001 0.00001 2.44868 D42 -0.10132 0.00000 0.00000 0.00001 0.00001 -0.10130 D43 0.07858 0.00000 0.00000 -0.00001 -0.00001 0.07857 D44 2.67211 0.00000 0.00000 -0.00000 -0.00000 2.67211 D45 -2.39380 0.00000 0.00000 -0.00001 -0.00001 -2.39380 D46 0.19974 0.00000 0.00000 -0.00000 -0.00000 0.19973 D47 -2.89633 -0.00000 0.00000 0.00000 0.00000 -2.89632 D48 0.26216 -0.00000 0.00000 0.00001 0.00001 0.26216 D49 -0.27479 -0.00000 0.00000 0.00000 0.00000 -0.27479 D50 2.88369 0.00000 0.00000 0.00000 0.00000 2.88370 D51 2.28131 0.00000 0.00000 0.00001 0.00001 2.28131 D52 -0.84339 0.00000 0.00000 0.00001 0.00001 -0.84339 D53 0.05889 -0.00000 0.00000 -0.00001 -0.00001 0.05888 D54 3.08812 -0.00000 0.00000 -0.00001 -0.00001 3.08811 D55 -2.51433 -0.00000 0.00000 -0.00000 -0.00000 -2.51433 D56 0.51490 0.00000 0.00000 -0.00000 -0.00000 0.51490 D57 1.21944 -0.00000 0.00000 -0.00000 -0.00000 1.21944 D58 -2.03451 0.00000 0.00000 -0.00000 -0.00000 -2.03452 D59 -0.22433 0.00000 0.00000 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D78 -1.89430 0.00000 0.00000 0.00004 0.00004 -1.89426 D79 -2.68468 0.00000 0.00000 0.00005 0.00005 -2.68464 D80 0.44099 0.00000 0.00000 0.00004 0.00004 0.44103 D81 0.00826 0.00000 0.00000 0.00000 0.00000 0.00826 D82 3.13970 0.00000 0.00000 -0.00000 -0.00000 3.13970 D83 -3.12139 0.00000 0.00000 0.00000 0.00000 -3.12139 D84 0.01005 0.00000 0.00000 0.00000 0.00000 0.01005 D85 -2.95314 0.00000 0.00000 0.00002 0.00002 -2.95311 D86 0.18892 0.00000 0.00000 0.00002 0.00002 0.18894 D87 0.19903 0.00000 0.00000 0.00002 0.00002 0.19905 D88 -2.94210 0.00000 0.00000 0.00002 0.00002 -2.94207 D89 -3.13229 -0.00000 0.00000 0.00000 0.00000 -3.13229 D90 0.02182 0.00000 0.00000 0.00000 0.00000 0.02182 D91 0.00884 -0.00000 0.00000 0.00000 0.00000 0.00885 D92 -3.12024 0.00000 0.00000 0.00000 0.00000 -3.12023 D93 3.13425 -0.00000 0.00000 -0.00000 -0.00000 3.13425 D94 -0.00632 0.00000 0.00000 -0.00000 -0.00000 -0.00632 D95 -0.00689 -0.00000 0.00000 -0.00000 -0.00000 -0.00689 D96 3.13573 0.00000 0.00000 -0.00000 -0.00000 3.13573 D97 -0.00478 0.00000 0.00000 -0.00000 -0.00000 -0.00478 D98 -3.14010 0.00000 0.00000 0.00000 0.00000 -3.14010 D99 3.12451 -0.00000 0.00000 -0.00000 -0.00000 3.12451 D100 -0.01082 -0.00000 0.00000 -0.00000 -0.00000 -0.01082 D101 -0.00135 -0.00000 0.00000 -0.00000 -0.00000 -0.00135 D102 -3.13954 -0.00000 0.00000 -0.00000 -0.00000 -3.13954 D103 3.13399 -0.00000 0.00000 -0.00000 -0.00000 3.13399 D104 -0.00420 -0.00000 0.00000 -0.00000 -0.00000 -0.00420 D105 0.00328 -0.00000 0.00000 0.00000 0.00000 0.00328 D106 -3.14003 -0.00000 0.00000 -0.00000 -0.00000 -3.14003 D107 3.14146 -0.00000 0.00000 -0.00000 -0.00000 3.14146 D108 -0.00185 -0.00000 0.00000 -0.00000 -0.00000 -0.00185 D109 0.00090 0.00000 0.00000 0.00000 0.00000 0.00090 D110 3.14146 -0.00000 0.00000 0.00000 0.00000 3.14146 D111 -3.13897 0.00000 0.00000 0.00000 0.00000 -3.13897 D112 0.00159 -0.00000 0.00000 0.00000 0.00000 0.00159 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000215 0.000006 NO RMS Displacement 0.000044 0.000004 NO Predicted change in Energy=-2.264064D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.698656 5.255605 7.297040 2 9 0 -1.098346 8.020879 3.889254 3 9 0 3.916402 9.708276 4.006347 4 8 0 3.114785 5.639113 4.848440 5 1 0 3.293419 5.419490 3.912396 6 7 0 5.245557 7.458533 0.932347 7 7 0 4.379161 6.034004 2.446606 8 7 0 4.970318 7.082083 3.068852 9 7 0 2.057550 7.509880 8.469822 10 7 0 -0.507727 9.397703 15.390469 11 6 0 4.568120 6.309408 1.168443 12 6 0 5.475826 7.918191 2.150792 13 6 0 4.955346 7.170356 4.518984 14 6 0 3.553390 6.928328 5.047694 15 6 0 2.441483 8.032683 4.942340 16 6 0 1.081358 7.560697 4.600110 17 6 0 0.136004 8.437689 4.212836 18 6 0 0.376383 9.857408 4.376383 19 6 0 1.664964 10.258639 4.339101 20 6 0 2.680463 9.398548 4.454188 21 6 0 3.101089 7.551025 6.299584 22 6 0 2.320472 6.882255 7.360418 23 6 0 1.044233 5.475805 8.866499 24 6 0 1.333880 6.725481 9.339877 25 6 0 0.939466 7.282817 10.648344 26 6 0 0.403385 6.470795 11.655539 27 6 0 0.027329 7.009769 12.875251 28 6 0 0.189739 8.380491 13.107034 29 6 0 0.730865 9.201247 12.111653 30 6 0 1.101379 8.651351 10.894489 31 6 0 -0.195987 8.943289 14.369959 32 1 0 4.204402 5.657433 0.387753 33 1 0 5.989658 8.831475 2.410303 34 1 0 0.851256 6.506417 4.679762 35 1 0 -0.454230 10.488467 4.687163 36 1 0 3.741230 8.326377 6.707728 37 1 0 0.481657 4.685461 9.341293 38 1 0 0.286150 5.404484 11.497227 39 1 0 -0.385537 6.374026 13.650075 40 1 0 0.857248 10.262456 12.293527 41 1 0 1.520978 9.280572 10.118832 42 1 0 5.341389 8.145038 4.803989 43 1 0 5.601835 6.391955 4.932257 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.204130 0.000000 3 F 5.964339 5.292326 0.000000 4 O 2.854495 4.933895 4.231997 0.000000 5 H 3.745122 5.104446 4.334815 0.977917 0.000000 6 N 7.612012 7.021726 4.034535 4.815212 4.104782 7 N 5.596224 6.002665 4.018359 2.742880 1.924839 8 N 5.649546 6.195407 2.981028 2.948236 2.507543 9 N 2.566316 5.585911 5.311392 4.210928 5.164032 10 N 9.355678 11.598381 12.217513 11.763672 12.728749 11 C 6.848652 6.514658 4.475571 4.012961 3.153744 12 C 6.916664 6.800921 3.013186 4.248060 3.756282 13 C 4.689338 6.145497 2.789846 2.416797 2.489072 14 C 3.361190 4.916737 2.990701 1.376282 1.906064 15 C 3.715988 3.693172 2.420554 2.488239 2.935194 16 C 3.601102 2.338417 3.605845 2.808733 3.154510 17 C 4.698920 1.342407 3.993549 4.136322 4.378249 18 C 5.608497 2.405194 3.562429 5.051306 5.330994 19 C 5.812133 3.584105 2.341495 4.868411 5.123603 20 C 5.119544 4.061591 1.350569 3.804921 4.062285 21 C 2.868918 4.864741 3.252293 2.400295 3.206103 22 C 1.742603 5.003375 4.667245 2.913137 3.869775 23 C 1.714631 5.986737 7.055795 4.523124 5.441060 24 C 2.542986 6.107624 6.634231 4.952254 5.916329 25 C 3.989636 7.098078 7.672101 6.408796 7.374692 26 C 4.706477 8.060592 9.018464 7.374278 8.331494 27 C 6.081682 9.112498 10.053073 8.708661 9.671044 28 C 6.767406 9.314288 9.923384 9.180165 10.146020 29 C 6.299620 8.505711 8.723572 8.433631 9.385956 30 C 4.982918 7.369506 7.515847 7.048553 7.999974 31 C 8.198468 10.559842 11.175930 10.608398 11.573838 32 H 7.360603 6.779787 5.439346 4.591876 3.648235 33 H 7.421573 7.285888 2.759444 4.939694 4.600829 34 H 3.022046 2.592190 4.483359 2.429862 2.781083 35 H 6.231310 2.672178 4.491618 6.023298 6.351352 36 H 3.734842 5.608799 3.039374 3.327278 4.057636 37 H 2.446451 6.583780 8.092453 5.294199 6.157737 38 H 4.433837 8.163554 9.370947 7.229287 8.159261 39 H 6.779069 9.924407 11.073635 9.500586 10.453145 40 H 7.123301 8.915202 8.851152 9.049922 9.981613 41 H 4.918785 6.874251 6.579016 6.601324 7.521260 42 H 5.275759 6.505562 2.260649 3.352521 3.523880 43 H 4.703010 6.973785 3.833534 2.599849 2.704550 6 7 8 9 10 6 N 0.000000 7 N 2.252311 0.000000 8 N 2.186807 1.354668 0.000000 9 N 8.184104 6.621723 6.151236 0.000000 10 N 15.681134 14.238671 13.681862 7.618392 0.000000 11 C 1.354677 1.321081 2.090537 7.813720 15.413236 12 C 1.322467 2.200077 1.340690 7.195934 14.604141 13 C 3.609881 2.432702 1.452894 4.911375 12.369132 14 C 4.481142 2.871824 2.438676 3.779775 11.382596 15 C 4.926716 3.738717 3.287645 3.586621 10.941870 16 C 5.550088 4.224201 4.206878 3.991266 11.060364 17 C 6.150439 5.186680 5.149462 4.761837 11.237237 18 C 6.428440 5.862140 5.524156 5.009337 11.059073 19 C 5.680424 5.366185 4.757038 4.977213 11.295775 20 C 4.769354 4.270377 3.539577 4.481116 11.391523 21 C 5.780531 4.333620 3.761856 2.408442 9.953791 22 C 7.085783 5.394745 5.047688 1.301467 8.877383 23 C 9.194189 7.255919 7.183800 2.306864 7.768659 24 C 9.301889 7.567632 7.257864 1.376944 6.866000 25 C 10.628919 8.981066 8.587012 2.459193 5.390256 26 C 11.807163 10.040021 9.744831 3.736944 4.831834 27 C 13.040868 11.342275 10.981977 4.876445 3.509251 28 C 13.214928 11.691963 11.193967 5.074488 2.595237 29 C 12.181805 10.805305 10.209606 4.228918 3.510462 30 C 10.855474 9.431919 8.869718 2.845388 4.833229 31 C 14.573412 13.098178 12.564626 6.476474 1.159791 32 H 2.150476 2.100290 3.131220 8.565066 16.164012 33 H 2.150119 3.228136 2.129111 7.343422 14.526574 34 H 5.853164 4.201936 4.460167 4.102028 11.177013 35 H 7.467712 6.944350 6.606671 5.430426 10.758875 36 H 6.030853 4.880481 4.037369 2.570296 9.725810 37 H 10.054604 8.034041 8.076843 3.349663 7.731535 38 H 11.850381 9.953029 9.787404 4.090933 5.633239 39 H 13.950842 12.179314 11.880606 5.838995 3.490920 40 H 12.497826 11.280316 10.588992 4.861905 3.493138 41 H 10.078880 8.807523 8.150676 2.478406 5.649737 42 H 3.933203 3.307506 2.068397 4.962394 12.159560 43 H 4.154974 2.793121 2.085035 5.130894 12.479402 11 12 13 14 15 11 C 0.000000 12 C 2.092157 0.000000 13 C 3.480992 2.537418 0.000000 14 C 4.057256 3.614918 1.517758 0.000000 15 C 4.662035 4.124693 2.691161 1.570681 0.000000 16 C 5.049710 5.043640 3.894448 2.590592 1.479808 17 C 5.782868 5.747661 4.992586 3.828014 2.451823 18 C 6.360018 5.892210 5.311072 4.373048 2.813283 19 C 5.837620 4.978862 4.516244 3.893486 2.433466 20 C 4.888983 3.912946 3.184985 2.686306 1.470031 21 C 5.479271 4.794441 2.598791 1.469543 1.584041 22 C 6.612158 6.178157 3.885782 2.621240 2.680527 23 C 8.507217 8.408625 6.088447 4.794680 4.887632 24 C 8.798054 8.382196 6.045985 4.836342 4.719522 25 C 10.197215 9.653531 7.328642 6.190763 5.947843 26 C 11.284956 10.870364 8.493535 7.334540 7.187514 27 C 12.576114 12.063389 9.702490 8.585475 8.354972 28 C 12.883694 12.173565 9.895961 8.853016 8.476647 29 C 11.951615 11.107638 8.922968 7.939290 7.462626 30 C 10.587680 9.804364 7.595622 6.570098 6.132431 31 C 14.279848 13.510304 11.257052 10.248050 9.831858 32 H 1.080203 3.136216 4.463174 4.873811 5.430834 33 H 3.150208 1.079563 2.876744 4.063644 4.431572 34 H 5.116957 5.456687 4.160554 2.759513 2.219742 35 H 7.420911 6.942986 6.348358 5.372671 3.805409 36 H 5.952781 4.892965 2.757002 2.178426 2.211831 37 H 9.280726 9.332501 7.031590 5.735938 5.864776 38 H 11.217751 10.982136 8.579951 7.388737 7.383727 39 H 13.428851 12.998982 10.608298 9.477518 9.304183 40 H 12.375971 11.388674 9.316598 8.419483 7.843572 41 H 9.910719 8.999253 6.899723 5.948125 5.403760 42 H 4.145440 2.666268 1.086398 2.176399 2.905378 43 H 3.904060 3.175189 1.093001 2.120648 3.560888 16 17 18 19 20 16 C 0.000000 17 C 1.346399 0.000000 18 C 2.412866 1.449183 0.000000 19 C 2.772654 2.381075 1.350117 0.000000 20 C 2.440518 2.730526 2.350615 1.335754 0.000000 21 C 2.639624 3.732616 4.054890 3.638286 2.644949 22 C 3.100804 4.135039 4.640634 4.577992 3.861022 23 C 4.748708 5.590547 6.309169 6.614993 6.126471 24 C 4.819413 5.536525 5.946599 6.131931 5.729618 25 C 6.056277 6.587491 6.803167 7.013445 6.773106 26 C 7.171235 7.702855 8.028448 8.334842 8.100387 27 C 8.360171 8.779988 8.970042 9.279162 9.146566 28 C 8.592718 8.894544 8.856658 9.087375 9.061561 29 C 7.696592 7.957901 7.771139 7.899568 7.904215 30 C 6.388203 6.754413 6.668276 6.773044 6.673027 31 C 9.949529 10.175116 10.051606 10.286466 10.334589 32 H 5.578509 6.238024 6.942815 6.575180 5.731861 33 H 5.522820 6.137545 6.035468 4.945710 3.930625 34 H 1.082034 2.111733 3.398041 3.854521 3.429476 35 H 3.307181 2.186105 1.088457 2.159849 3.326935 36 H 3.478971 4.385719 4.370518 3.695255 2.711682 37 H 5.577225 6.363942 7.170108 7.581718 7.136647 38 H 7.269927 7.892099 8.398994 8.758008 8.443322 39 H 9.244557 9.674305 9.935584 10.295096 10.154429 40 H 8.157107 8.315499 7.942069 7.995330 8.094793 41 H 5.797200 6.124491 5.883754 5.863670 5.783295 42 H 4.304751 5.247012 5.269378 4.266091 2.962123 43 H 4.680918 5.880298 6.294737 5.549958 4.219309 21 22 23 24 25 21 C 0.000000 22 C 1.477153 0.000000 23 C 3.889247 2.423874 0.000000 24 C 3.612191 2.217251 1.367359 0.000000 25 C 4.863770 3.588606 2.539929 1.475897 0.000000 26 C 6.093500 4.721502 3.029758 2.508580 1.400429 27 C 7.278760 5.973956 4.411035 3.779784 2.421913 28 C 7.450191 6.309385 5.210518 4.270784 2.795020 29 C 6.490095 5.520762 4.950570 3.765075 2.421810 30 C 5.130566 4.135886 3.768302 2.485931 1.399889 31 C 8.828366 7.727490 6.621908 5.706215 4.230465 32 H 6.304977 7.325806 9.050347 9.461561 10.889509 33 H 5.010978 6.462663 8.797739 8.609905 9.786118 34 H 2.962562 3.079897 4.316036 4.690158 6.019514 35 H 4.885566 5.277312 6.696194 6.245410 6.910446 36 H 1.085143 2.128391 4.478822 3.909784 4.946449 37 H 4.932025 3.482960 1.080076 2.210874 2.943505 38 H 6.288641 4.841019 2.738705 2.738053 2.162304 39 H 8.220194 6.865899 5.072834 4.653786 3.404691 40 H 6.950829 6.156488 5.889950 4.632647 3.404650 41 H 4.480484 3.741653 4.033842 2.677736 2.146991 42 H 2.758370 4.154021 6.488015 6.216876 7.367282 43 H 3.076810 4.111411 6.090100 6.144411 7.430005 26 27 28 29 30 26 C 0.000000 27 C 1.385499 0.000000 28 C 2.408199 1.399635 0.000000 29 C 2.787589 2.425000 1.399015 0.000000 30 C 2.412719 2.787793 2.408279 1.386057 0.000000 31 C 3.720289 2.454083 1.435446 2.454699 3.721193 32 H 11.919407 13.236855 13.612960 12.730825 11.357103 33 H 11.056836 12.181261 12.176309 11.041187 9.793321 34 H 6.990230 8.252167 8.658445 7.906302 6.579220 35 H 8.089218 8.909434 8.703591 7.627872 6.657763 36 H 6.250218 7.318801 7.318957 6.247407 4.960180 37 H 2.923914 4.254136 5.283868 5.303708 4.304039 38 H 1.084356 2.131403 3.384877 3.871783 3.401476 39 H 2.147077 1.083965 2.156788 3.406798 3.871741 40 H 3.871655 3.406926 2.156191 1.084074 2.147689 41 H 3.391951 3.871096 3.392890 2.145205 1.083341 42 H 8.609919 9.730022 9.774226 8.704853 7.438295 43 H 8.498977 9.723577 10.003601 9.119331 7.804306 31 32 33 34 35 31 C 0.000000 32 H 15.022062 0.000000 33 H 13.465069 4.165620 0.000000 34 H 10.046640 5.512322 6.079433 0.000000 35 H 9.808710 7.970362 7.032312 4.190593 0.000000 36 H 8.636668 6.876036 4.876312 3.972009 5.134121 37 H 6.623879 9.745226 9.775793 5.018203 7.497445 38 H 4.583469 11.782915 11.262613 6.929028 8.530652 39 H 2.674934 14.052410 13.153503 9.056142 9.862410 40 H 2.676019 13.196860 11.227976 8.489834 7.721905 41 H 4.597153 10.724821 8.921446 6.142308 5.904530 42 H 11.081856 5.194617 2.573165 4.781401 6.252560 43 H 11.366365 4.810911 3.530144 4.758661 7.315559 36 37 38 39 40 36 H 0.000000 37 H 5.551284 0.000000 38 H 6.588956 2.281067 0.000000 39 H 8.308914 4.708384 2.454777 0.000000 40 H 6.577758 6.321363 4.955820 4.301701 0.000000 41 H 4.180387 4.774914 4.295211 4.955047 2.476678 42 H 2.493515 7.494851 8.824144 10.685851 8.982436 43 H 3.218096 6.969070 8.504730 10.575883 9.574976 41 42 43 41 H 0.000000 42 H 6.643232 0.000000 43 H 7.204031 1.776959 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3249918 0.0642612 0.0618947 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.0084620292 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2862.9743409566 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ 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-94797.chk" B after Tr= 0.000010 0.000003 -0.000001 Rot= 1.000000 -0.000000 0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36561243. Iteration 1 A*A^-1 deviation from unit magnitude is 4.55D-15 for 925. Iteration 1 A*A^-1 deviation from orthogonality is 3.77D-15 for 1807 1314. Iteration 1 A^-1*A deviation from unit magnitude is 4.33D-15 for 925. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2077 707. Error on total polarization charges = 0.00838 SCF Done: E(RwB97XD) = -1754.31092692 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 0.000001473 -0.000000288 0.000000038 2 9 -0.000000168 -0.000002424 -0.000000177 3 9 -0.000001230 0.000001040 -0.000000099 4 8 0.000001418 0.000000504 0.000000062 5 1 0.000001651 0.000000662 0.000000234 6 7 0.000000455 0.000001786 0.000000152 7 7 0.000001028 0.000001376 0.000000224 8 7 0.000000711 0.000001652 0.000000161 9 7 0.000000076 0.000000031 0.000000134 10 7 -0.000001524 -0.000001404 -0.000000138 11 6 0.000001200 0.000001309 0.000000144 12 6 -0.000000236 0.000002238 0.000000112 13 6 0.000000460 0.000001778 0.000000123 14 6 0.000000680 0.000001074 0.000000030 15 6 -0.000000289 -0.000000224 -0.000000167 16 6 0.000000157 -0.000000888 0.000000010 17 6 -0.000000505 -0.000001522 -0.000000116 18 6 -0.000001547 -0.000001395 -0.000000181 19 6 -0.000001905 -0.000000339 -0.000000190 20 6 -0.000001057 0.000000125 0.000000110 21 6 -0.000000073 0.000000634 0.000000084 22 6 0.000000558 0.000000078 0.000000045 23 6 0.000001416 -0.000000738 0.000000090 24 6 0.000000477 -0.000000394 -0.000000036 25 6 0.000000040 -0.000000684 -0.000000046 26 6 0.000000564 -0.000001013 0.000000003 27 6 0.000000137 -0.000001220 -0.000000065 28 6 -0.000000746 -0.000000990 -0.000000061 29 6 -0.000001315 -0.000000697 -0.000000133 30 6 -0.000000910 -0.000000465 -0.000000098 31 6 -0.000001424 -0.000001258 -0.000000327 32 1 0.000001638 0.000001060 0.000000210 33 1 -0.000000676 0.000002400 0.000000094 34 1 0.000000872 -0.000000980 -0.000000013 35 1 -0.000001886 -0.000001981 -0.000000296 36 1 -0.000000523 0.000001129 0.000000011 37 1 0.000001938 -0.000001023 0.000000067 38 1 0.000001293 -0.000001017 0.000000034 39 1 0.000000541 -0.000001408 -0.000000058 40 1 -0.000002056 -0.000000642 -0.000000193 41 1 -0.000001302 -0.000000285 -0.000000100 42 1 -0.000000298 0.000002095 0.000000108 43 1 0.000000892 0.000002308 0.000000212 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002424 RMS 0.000000964 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 0.000000053 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= -4.23D-11 DEPred=-2.26D-11 R= 1.87D+00 Trust test= 1.87D+00 RLast= 1.25D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 -1 0 0 -1 0 0 0 -1 -1 -1 0 -1 -1 0 0 ITU= -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 ITU= -1 0 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 0 0 -1 -1 0 -1 ITU= -1 0 -1 0 0 0 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 -1 -1 0 ITU= 0 0 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 Eigenvalues --- 0.00221 0.00268 0.00364 0.00982 0.01164 Eigenvalues --- 0.01276 0.01558 0.01590 0.01688 0.01818 Eigenvalues --- 0.01867 0.01975 0.01990 0.02057 0.02102 Eigenvalues --- 0.02117 0.02144 0.02158 0.02165 0.02198 Eigenvalues --- 0.02212 0.02226 0.02257 0.02274 0.02391 Eigenvalues --- 0.02466 0.02530 0.02553 0.02601 0.02808 Eigenvalues --- 0.03241 0.03550 0.05079 0.05411 0.05500 Eigenvalues --- 0.05827 0.06322 0.06630 0.07126 0.07309 Eigenvalues --- 0.07927 0.08263 0.09242 0.10426 0.12347 Eigenvalues --- 0.13162 0.15153 0.15855 0.15914 0.15969 Eigenvalues --- 0.15994 0.16002 0.16010 0.16038 0.16131 Eigenvalues --- 0.16734 0.17801 0.19288 0.20636 0.20838 Eigenvalues --- 0.22017 0.22683 0.22863 0.22987 0.23846 Eigenvalues --- 0.24036 0.24290 0.24661 0.24779 0.25018 Eigenvalues --- 0.25125 0.25535 0.25858 0.26033 0.28261 Eigenvalues --- 0.29539 0.30095 0.30459 0.30981 0.32474 Eigenvalues --- 0.33237 0.34041 0.34414 0.34843 0.35014 Eigenvalues --- 0.35158 0.35204 0.35291 0.35391 0.35418 Eigenvalues --- 0.35447 0.35474 0.35625 0.35705 0.35792 Eigenvalues --- 0.36005 0.36223 0.36906 0.40672 0.42211 Eigenvalues --- 0.42425 0.42616 0.44231 0.45842 0.46643 Eigenvalues --- 0.46832 0.47933 0.48364 0.49100 0.50498 Eigenvalues --- 0.51287 0.51421 0.52036 0.52742 0.53523 Eigenvalues --- 0.55032 0.56215 0.56862 0.58200 0.61259 Eigenvalues --- 0.64732 0.68179 1.28582 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 168 167 166 165 164 163 162 161 160 159 RFO step: Lambda=-5.82107980D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.21486851D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004950 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29304 0.00000 0.00000 -0.00000 -0.00000 3.29304 R2 3.24018 0.00000 0.00000 -0.00000 -0.00000 3.24018 R3 2.53678 -0.00000 0.00000 -0.00000 -0.00000 2.53678 R4 2.55221 0.00000 0.00000 -0.00000 -0.00000 2.55221 R5 1.84800 -0.00000 0.00000 -0.00000 -0.00000 1.84800 R6 2.60080 0.00000 0.00000 0.00000 0.00000 2.60080 R7 2.55997 0.00000 0.00000 0.00000 0.00000 2.55997 R8 2.49910 -0.00000 0.00000 0.00000 0.00000 2.49910 R9 2.55995 0.00000 0.00000 0.00000 0.00000 2.55995 R10 2.49648 0.00000 0.00000 0.00000 0.00000 2.49648 R11 2.53354 0.00000 0.00000 0.00000 0.00000 2.53354 R12 2.74557 -0.00000 0.00000 0.00000 0.00000 2.74557 R13 2.45942 0.00000 0.00000 0.00000 0.00000 2.45942 R14 2.60205 -0.00000 0.00000 -0.00000 -0.00000 2.60205 R15 2.19169 0.00000 0.00000 0.00000 0.00000 2.19169 R16 2.04129 -0.00000 0.00000 -0.00000 -0.00000 2.04129 R17 2.04008 -0.00000 0.00000 -0.00000 -0.00000 2.04008 R18 2.86815 -0.00000 0.00000 -0.00000 -0.00000 2.86815 R19 2.05300 -0.00000 0.00000 -0.00000 -0.00000 2.05300 R20 2.06547 -0.00000 0.00000 -0.00000 -0.00000 2.06547 R21 2.96816 -0.00000 0.00000 -0.00000 -0.00000 2.96815 R22 2.77703 0.00000 0.00000 0.00000 0.00000 2.77703 R23 2.79643 -0.00000 0.00000 -0.00000 -0.00000 2.79643 R24 2.77796 -0.00000 0.00000 -0.00000 -0.00000 2.77796 R25 2.99340 -0.00000 0.00000 0.00000 0.00000 2.99341 R26 2.54433 0.00000 0.00000 0.00000 0.00000 2.54433 R27 2.04475 -0.00000 0.00000 -0.00000 -0.00000 2.04475 R28 2.73856 -0.00000 0.00000 0.00000 0.00000 2.73856 R29 2.55135 0.00000 0.00000 0.00000 0.00000 2.55135 R30 2.05689 -0.00000 0.00000 -0.00000 -0.00000 2.05689 R31 2.52421 0.00000 0.00000 0.00000 0.00000 2.52421 R32 2.79142 -0.00000 0.00000 -0.00000 -0.00000 2.79141 R33 2.05062 0.00000 0.00000 -0.00000 -0.00000 2.05062 R34 2.58393 0.00000 0.00000 0.00000 0.00000 2.58393 R35 2.04105 -0.00000 0.00000 -0.00000 -0.00000 2.04105 R36 2.78904 0.00000 0.00000 0.00000 0.00000 2.78904 R37 2.64643 0.00000 0.00000 0.00000 0.00000 2.64643 R38 2.64541 0.00000 0.00000 0.00000 0.00000 2.64541 R39 2.61821 -0.00000 0.00000 -0.00000 -0.00000 2.61821 R40 2.04914 -0.00000 0.00000 -0.00000 -0.00000 2.04914 R41 2.64493 0.00000 0.00000 0.00000 0.00000 2.64493 R42 2.04840 -0.00000 0.00000 -0.00000 -0.00000 2.04840 R43 2.64376 -0.00000 0.00000 -0.00000 -0.00000 2.64376 R44 2.71260 -0.00000 0.00000 -0.00000 -0.00000 2.71260 R45 2.61927 -0.00000 0.00000 -0.00000 -0.00000 2.61927 R46 2.04860 -0.00000 0.00000 -0.00000 -0.00000 2.04860 R47 2.04722 -0.00000 0.00000 -0.00000 -0.00000 2.04722 A1 1.55382 -0.00000 0.00000 0.00000 0.00000 1.55382 A2 1.86580 -0.00000 0.00000 -0.00000 -0.00000 1.86579 A3 1.79398 0.00000 0.00000 0.00000 0.00000 1.79398 A4 1.79334 -0.00000 0.00000 -0.00000 -0.00000 1.79334 A5 1.90975 0.00000 0.00000 0.00000 0.00000 1.90975 A6 2.09552 -0.00000 0.00000 -0.00000 -0.00000 2.09552 A7 2.27767 0.00000 0.00000 0.00000 0.00000 2.27767 A8 1.94989 -0.00000 0.00000 0.00000 0.00000 1.94989 A9 2.00092 0.00000 0.00000 0.00000 0.00000 2.00092 A10 2.15845 0.00000 0.00000 0.00000 0.00000 2.15845 A11 2.12382 -0.00000 0.00000 -0.00000 -0.00000 2.12382 A12 1.92676 -0.00000 0.00000 -0.00000 -0.00000 1.92676 A13 2.21229 0.00000 0.00000 0.00000 0.00000 2.21229 A14 2.14413 0.00000 0.00000 0.00000 0.00000 2.14413 A15 1.92572 -0.00000 0.00000 -0.00000 -0.00000 1.92572 A16 1.88882 0.00000 0.00000 0.00000 0.00000 1.88882 A17 1.90501 0.00000 0.00000 0.00000 0.00000 1.90501 A18 1.96050 0.00000 0.00000 0.00000 0.00000 1.96050 A19 1.87661 0.00000 0.00000 0.00000 0.00000 1.87661 A20 1.90664 -0.00000 0.00000 0.00000 0.00000 1.90664 A21 1.97503 0.00000 0.00000 -0.00000 -0.00000 1.97503 A22 2.00789 -0.00000 0.00000 -0.00000 -0.00000 2.00789 A23 2.00664 -0.00000 0.00000 -0.00000 -0.00000 2.00664 A24 2.11579 0.00000 0.00000 0.00000 0.00000 2.11579 A25 2.11004 -0.00000 0.00000 0.00000 0.00000 2.11004 A26 2.02853 0.00000 0.00000 0.00000 0.00000 2.02853 A27 2.16575 -0.00000 0.00000 -0.00000 -0.00000 2.16575 A28 1.94870 0.00000 0.00000 -0.00000 -0.00000 1.94870 A29 2.07590 0.00000 0.00000 0.00000 0.00000 2.07591 A30 2.09365 -0.00000 0.00000 -0.00001 -0.00001 2.09364 A31 2.09916 0.00000 0.00000 -0.00000 -0.00000 2.09916 A32 2.08197 -0.00000 0.00000 0.00000 0.00000 2.08197 A33 2.10193 -0.00000 0.00000 0.00000 0.00000 2.10193 A34 2.10913 0.00000 0.00000 0.00000 0.00000 2.10913 A35 2.07591 -0.00000 0.00000 -0.00000 -0.00000 2.07591 A36 2.08196 0.00000 0.00000 0.00000 0.00000 2.08196 A37 2.03346 0.00000 0.00000 0.00000 0.00000 2.03346 A38 2.06421 -0.00000 0.00000 -0.00000 -0.00000 2.06421 A39 2.16991 0.00000 0.00000 0.00000 0.00000 2.16991 A40 2.13159 -0.00000 0.00000 -0.00000 -0.00000 2.13159 A41 2.06231 -0.00000 0.00000 -0.00000 -0.00000 2.06231 A42 2.11704 0.00000 0.00000 0.00000 0.00000 2.11704 A43 2.09820 -0.00000 0.00000 -0.00000 -0.00000 2.09820 A44 2.19272 0.00000 0.00000 0.00000 0.00000 2.19273 A45 2.02819 -0.00000 0.00000 -0.00000 -0.00000 2.02819 A46 2.13288 -0.00000 0.00000 0.00001 0.00001 2.13288 A47 1.92906 0.00000 0.00000 -0.00000 -0.00000 1.92906 A48 1.94456 -0.00000 0.00000 -0.00000 -0.00000 1.94456 A49 1.99223 0.00000 0.00000 -0.00000 -0.00000 1.99223 A50 2.19576 0.00000 0.00000 0.00000 0.00000 2.19576 A51 2.09509 -0.00000 0.00000 -0.00000 -0.00000 2.09509 A52 1.93201 0.00000 0.00000 0.00000 0.00000 1.93201 A53 2.10273 -0.00000 0.00000 -0.00000 -0.00000 2.10273 A54 2.24839 -0.00000 0.00000 0.00000 0.00000 2.24839 A55 1.99678 0.00000 0.00000 -0.00000 -0.00000 1.99678 A56 2.07776 -0.00000 0.00000 -0.00000 -0.00000 2.07776 A57 2.20861 0.00000 0.00000 0.00000 0.00000 2.20861 A58 2.11876 0.00000 0.00000 0.00000 0.00000 2.11876 A59 2.08765 -0.00000 0.00000 -0.00000 -0.00000 2.08764 A60 2.07678 -0.00000 0.00000 -0.00000 -0.00000 2.07678 A61 2.10771 -0.00000 0.00000 0.00000 0.00000 2.10771 A62 2.10200 0.00000 0.00000 0.00000 0.00000 2.10200 A63 2.07341 -0.00000 0.00000 -0.00000 -0.00000 2.07341 A64 2.08894 -0.00000 0.00000 -0.00000 -0.00000 2.08894 A65 2.09960 -0.00000 0.00000 -0.00000 -0.00000 2.09960 A66 2.09463 0.00000 0.00000 0.00000 0.00000 2.09463 A67 2.09625 0.00000 0.00000 -0.00000 -0.00000 2.09625 A68 2.09265 -0.00000 0.00000 0.00000 0.00000 2.09265 A69 2.09428 -0.00000 0.00000 -0.00000 -0.00000 2.09428 A70 2.08913 -0.00000 0.00000 0.00000 0.00000 2.08913 A71 2.09442 0.00000 0.00000 0.00000 0.00000 2.09442 A72 2.09963 -0.00000 0.00000 -0.00000 -0.00000 2.09963 A73 2.10754 0.00000 0.00000 0.00000 0.00000 2.10754 A74 2.07912 -0.00000 0.00000 0.00000 0.00000 2.07912 A75 2.09653 -0.00000 0.00000 -0.00000 -0.00000 2.09653 A76 3.14130 0.00000 0.00000 0.00000 0.00000 3.14130 A77 3.14160 0.00000 0.00000 0.00001 0.00001 3.14161 D1 0.00755 0.00000 0.00000 0.00000 0.00000 0.00755 D2 3.13403 0.00000 0.00000 0.00001 0.00001 3.13404 D3 -0.00857 -0.00000 0.00000 -0.00000 -0.00000 -0.00857 D4 3.12222 -0.00000 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D41 2.44868 0.00000 0.00000 -0.00001 -0.00001 2.44867 D42 -0.10130 0.00000 0.00000 -0.00001 -0.00001 -0.10132 D43 0.07857 -0.00000 0.00000 0.00001 0.00001 0.07858 D44 2.67211 -0.00000 0.00000 0.00000 0.00000 2.67211 D45 -2.39380 -0.00000 0.00000 0.00001 0.00001 -2.39380 D46 0.19973 -0.00000 0.00000 0.00000 0.00000 0.19974 D47 -2.89632 0.00000 0.00000 -0.00001 -0.00001 -2.89633 D48 0.26216 0.00000 0.00000 -0.00001 -0.00001 0.26215 D49 -0.27479 0.00000 0.00000 -0.00000 -0.00000 -0.27479 D50 2.88370 -0.00000 0.00000 -0.00000 -0.00000 2.88369 D51 2.28131 -0.00000 0.00000 -0.00001 -0.00001 2.28131 D52 -0.84339 -0.00000 0.00000 -0.00001 -0.00001 -0.84340 D53 0.05888 0.00000 0.00000 0.00001 0.00001 0.05889 D54 3.08811 0.00000 0.00000 0.00001 0.00001 3.08812 D55 -2.51433 0.00000 0.00000 0.00000 0.00000 -2.51433 D56 0.51490 -0.00000 0.00000 0.00000 0.00000 0.51490 D57 1.21944 0.00000 0.00000 0.00001 0.00001 1.21945 D58 -2.03452 -0.00000 0.00000 0.00001 0.00001 -2.03451 D59 -0.22433 -0.00000 0.00000 0.00000 0.00000 -0.22433 D60 -2.56578 -0.00000 0.00000 0.00000 0.00000 -2.56578 D61 2.28271 -0.00000 0.00000 -0.00000 -0.00000 2.28270 D62 -0.05874 -0.00000 0.00000 -0.00000 -0.00000 -0.05874 D63 3.13203 -0.00000 0.00000 -0.00000 -0.00000 3.13203 D64 -0.20394 -0.00000 0.00000 0.00000 0.00000 -0.20394 D65 -0.02665 -0.00000 0.00000 0.00000 0.00000 -0.02665 D66 2.92057 0.00000 0.00000 0.00000 0.00000 2.92057 D67 -2.83769 0.00000 0.00000 0.00000 0.00000 -2.83768 D68 0.48450 -0.00000 0.00000 0.00000 0.00000 0.48450 D69 0.49456 -0.00000 0.00000 -0.00000 -0.00000 0.49456 D70 -2.46644 -0.00000 0.00000 -0.00000 -0.00000 -2.46645 D71 -0.25981 0.00000 0.00000 0.00000 0.00000 -0.25981 D72 2.68904 0.00000 0.00000 0.00000 0.00000 2.68904 D73 2.77082 -0.00000 0.00000 -0.00000 -0.00000 2.77082 D74 -0.25482 0.00000 0.00000 -0.00000 -0.00000 -0.25483 D75 -0.06912 -0.00000 0.00000 -0.00005 -0.00005 -0.06917 D76 3.05655 -0.00000 0.00000 -0.00005 -0.00005 3.05650 D77 1.26326 -0.00000 0.00000 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0.00000 0.00000 -0.00689 D96 3.13573 -0.00000 0.00000 0.00000 0.00000 3.13573 D97 -0.00478 -0.00000 0.00000 0.00000 0.00000 -0.00478 D98 -3.14010 -0.00000 0.00000 -0.00000 -0.00000 -3.14010 D99 3.12451 0.00000 0.00000 0.00000 0.00000 3.12451 D100 -0.01082 0.00000 0.00000 0.00000 0.00000 -0.01082 D101 -0.00135 0.00000 0.00000 0.00000 0.00000 -0.00135 D102 -3.13954 0.00000 0.00000 0.00000 0.00000 -3.13954 D103 3.13399 0.00000 0.00000 0.00000 0.00000 3.13399 D104 -0.00420 0.00000 0.00000 0.00000 0.00000 -0.00420 D105 0.00328 0.00000 0.00000 -0.00000 -0.00000 0.00328 D106 -3.14003 0.00000 0.00000 0.00000 0.00000 -3.14003 D107 3.14146 0.00000 0.00000 0.00000 0.00000 3.14146 D108 -0.00185 0.00000 0.00000 0.00000 0.00000 -0.00185 D109 0.00090 -0.00000 0.00000 -0.00000 -0.00000 0.00090 D110 3.14146 0.00000 0.00000 -0.00000 -0.00000 3.14146 D111 -3.13897 -0.00000 0.00000 -0.00000 -0.00000 -3.13897 D112 0.00159 0.00000 0.00000 -0.00000 -0.00000 0.00159 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000247 0.000006 NO RMS Displacement 0.000050 0.000004 NO Predicted change in Energy=-2.862657D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.698588 5.255634 7.297016 2 9 0 -1.098348 8.020825 3.889174 3 9 0 3.916375 9.708285 4.006341 4 8 0 3.114798 5.639117 4.848454 5 1 0 3.293444 5.419489 3.912414 6 7 0 5.245589 7.458534 0.932369 7 7 0 4.379190 6.034008 2.446629 8 7 0 4.970332 7.082096 3.068874 9 7 0 2.057539 7.509886 8.469825 10 7 0 -0.507639 9.397682 15.390516 11 6 0 4.568160 6.309405 1.168466 12 6 0 5.475839 7.918205 2.150813 13 6 0 4.955343 7.170380 4.519006 14 6 0 3.553385 6.928340 5.047700 15 6 0 2.441463 8.032677 4.942318 16 6 0 1.081351 7.560672 4.600067 17 6 0 0.135991 8.437651 4.212777 18 6 0 0.376349 9.857373 4.376325 19 6 0 1.664925 10.258621 4.339063 20 6 0 2.680434 9.398544 4.454166 21 6 0 3.101055 7.551042 6.299579 22 6 0 2.320439 6.882271 7.360410 23 6 0 1.044180 5.475829 8.866483 24 6 0 1.333857 6.725493 9.339875 25 6 0 0.939464 7.282821 10.648352 26 6 0 0.403344 6.470805 11.655529 27 6 0 0.027309 7.009772 12.875251 28 6 0 0.189781 8.380482 13.107061 29 6 0 0.730947 9.201233 12.111697 30 6 0 1.101439 8.651343 10.894524 31 6 0 -0.195922 8.943273 14.369996 32 1 0 4.204458 5.657420 0.387778 33 1 0 5.989660 8.831495 2.410323 34 1 0 0.851262 6.506389 4.679714 35 1 0 -0.454277 10.488423 4.687091 36 1 0 3.741178 8.326409 6.707723 37 1 0 0.481593 4.685490 9.341271 38 1 0 0.286058 5.404502 11.497196 39 1 0 -0.385589 6.374033 13.650061 40 1 0 0.857379 10.262433 12.293592 41 1 0 1.521068 9.280561 10.118879 42 1 0 5.341373 8.145068 4.804007 43 1 0 5.601837 6.391989 4.932291 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.204086 0.000000 3 F 5.964329 5.292324 0.000000 4 O 2.854500 4.933898 4.231998 0.000000 5 H 3.745124 5.104441 4.334817 0.977917 0.000000 6 N 7.612012 7.021709 4.034538 4.815212 4.104783 7 N 5.596226 6.002649 4.018359 2.742879 1.924838 8 N 5.649554 6.195399 2.981030 2.948237 2.507544 9 N 2.566316 5.585968 5.311395 4.210927 5.164031 10 N 9.355679 11.598514 12.217521 11.763670 12.728750 11 C 6.848650 6.514639 4.475572 4.012961 3.153744 12 C 6.916669 6.800909 3.013188 4.248061 3.756283 13 C 4.689355 6.145496 2.789847 2.416797 2.489073 14 C 3.361196 4.916739 2.990700 1.376282 1.906063 15 C 3.715970 3.693171 2.420554 2.488236 2.935188 16 C 3.601071 2.338417 3.605844 2.808733 3.154503 17 C 4.698879 1.342407 3.993548 4.136323 4.378245 18 C 5.608454 2.405194 3.562429 5.051307 5.330992 19 C 5.812100 3.584105 2.341495 4.868412 5.123603 20 C 5.119523 4.061590 1.350569 3.804921 4.062285 21 C 2.868918 4.864744 3.252289 2.400293 3.206102 22 C 1.742603 5.003388 4.667242 2.913136 3.869774 23 C 1.714631 5.986737 7.055789 4.523127 5.441062 24 C 2.542987 6.107670 6.634231 4.952254 5.916330 25 C 3.989637 7.098155 7.672104 6.408795 7.374693 26 C 4.706477 8.060639 9.018467 7.374277 8.331493 27 C 6.081683 9.112568 10.053077 8.708660 9.671044 28 C 6.767407 9.314401 9.923390 9.180164 10.146021 29 C 6.299621 8.505854 8.723580 8.433630 9.385959 30 C 4.982919 7.369636 7.515853 7.048552 7.999977 31 C 8.198468 10.559967 11.175937 10.608397 11.573839 32 H 7.360597 6.779764 5.439348 4.591876 3.648234 33 H 7.421580 7.285880 2.759447 4.939695 4.600831 34 H 3.022022 2.592190 4.483356 2.429862 2.781071 35 H 6.231261 2.672178 4.491618 6.023297 6.351348 36 H 3.734850 5.608798 3.039365 3.327278 4.057636 37 H 2.446450 6.583770 8.092446 5.294203 6.157739 38 H 4.433837 8.163561 9.370948 7.229287 8.159260 39 H 6.779070 9.924457 11.073638 9.500584 10.453144 40 H 7.123302 8.915375 8.851161 9.049921 9.981616 41 H 4.918786 6.874409 6.579025 6.601324 7.521264 42 H 5.275775 6.505564 2.260650 3.352521 3.523880 43 H 4.703039 6.973785 3.833535 2.599847 2.704549 6 7 8 9 10 6 N 0.000000 7 N 2.252311 0.000000 8 N 2.186807 1.354668 0.000000 9 N 8.184103 6.621719 6.151231 0.000000 10 N 15.681133 14.238665 13.681848 7.618391 0.000000 11 C 1.354677 1.321081 2.090537 7.813720 15.413238 12 C 1.322467 2.200077 1.340690 7.195930 14.604129 13 C 3.609881 2.432701 1.452894 4.911365 12.369106 14 C 4.481140 2.871821 2.438675 3.779773 11.382592 15 C 4.926708 3.738706 3.287639 3.586643 10.941905 16 C 5.550074 4.224185 4.206870 3.991309 11.060438 17 C 6.150426 5.186667 5.149456 4.761885 11.237338 18 C 6.428434 5.862131 5.524153 5.009375 11.059166 19 C 5.680423 5.366181 4.757038 4.977236 11.295834 20 C 4.769352 4.270372 3.539576 4.481131 11.391556 21 C 5.780530 4.333617 3.761856 2.408441 9.953788 22 C 7.085781 5.394743 5.047687 1.301468 8.877382 23 C 9.194189 7.255919 7.183803 2.306864 7.768660 24 C 9.301889 7.567630 7.257862 1.376944 6.866001 25 C 10.628919 8.981063 8.587006 2.459193 5.390256 26 C 11.807164 10.040019 9.744830 3.736946 4.831834 27 C 13.040869 11.342272 10.981973 4.876446 3.509251 28 C 13.214928 11.691959 11.193957 5.074487 2.595237 29 C 12.181805 10.805300 10.209592 4.228916 3.510462 30 C 10.855473 9.431915 8.869705 2.845385 4.833228 31 C 14.573411 13.098173 12.564614 6.476473 1.159791 32 H 2.150476 2.100290 3.131220 8.565067 16.164020 33 H 2.150119 3.228136 2.129111 7.343418 14.526558 34 H 5.853143 4.201915 4.460155 4.102078 11.177095 35 H 7.467706 6.944341 6.606668 5.430467 10.758990 36 H 6.030852 4.880480 4.037370 2.570283 9.725788 37 H 10.054604 8.034043 8.076848 3.349663 7.731539 38 H 11.850383 9.953028 9.787409 4.090937 5.633238 39 H 13.950842 12.179311 11.880605 5.838997 3.490921 40 H 12.497824 11.280310 10.588973 4.861902 3.493137 41 H 10.078879 8.807519 8.150659 2.478401 5.649736 42 H 3.933203 3.307506 2.068397 4.962382 12.159529 43 H 4.154974 2.793122 2.085035 5.130876 12.479357 11 12 13 14 15 11 C 0.000000 12 C 2.092158 0.000000 13 C 3.480992 2.537418 0.000000 14 C 4.057254 3.614916 1.517758 0.000000 15 C 4.662024 4.124687 2.691160 1.570680 0.000000 16 C 5.049693 5.043629 3.894447 2.590593 1.479808 17 C 5.782853 5.747651 4.992585 3.828015 2.451823 18 C 6.360010 5.892205 5.311072 4.373047 2.813283 19 C 5.837617 4.978861 4.516245 3.893485 2.433466 20 C 4.888979 3.912944 3.184986 2.686305 1.470031 21 C 5.479268 4.794440 2.598794 1.469544 1.584042 22 C 6.612155 6.178156 3.885783 2.621241 2.680532 23 C 8.507217 8.408627 6.088453 4.794684 4.887631 24 C 8.798054 8.382194 6.045979 4.836342 4.719536 25 C 10.197216 9.653526 7.328630 6.190762 5.947866 26 C 11.284956 10.870363 8.493531 7.334541 7.187529 27 C 12.576114 12.063386 9.702482 8.585475 8.354992 28 C 12.883696 12.173557 9.895940 8.853013 8.476678 29 C 11.951618 11.107626 8.922939 7.939285 7.462666 30 C 10.587683 9.804353 7.595595 6.570093 6.132468 31 C 14.279850 13.510295 11.257029 10.248046 9.831891 32 H 1.080203 3.136216 4.463174 4.873809 5.430823 33 H 3.150208 1.079563 2.876744 4.063643 4.431570 34 H 5.116933 5.456672 4.160552 2.759515 2.219742 35 H 7.420902 6.942982 6.348358 5.372670 3.805409 36 H 5.952779 4.892965 2.757007 2.178426 2.211830 37 H 9.280726 9.332503 7.031598 5.735942 5.864771 38 H 11.217750 10.982140 8.579959 7.388742 7.383732 39 H 13.428850 12.998981 10.608294 9.477520 9.304198 40 H 12.375975 11.388658 9.316560 8.419475 7.843619 41 H 9.910723 8.999239 6.899688 5.948118 5.403807 42 H 4.145440 2.666268 1.086398 2.176399 2.905381 43 H 3.904060 3.175190 1.093001 2.120648 3.560887 16 17 18 19 20 16 C 0.000000 17 C 1.346399 0.000000 18 C 2.412866 1.449183 0.000000 19 C 2.772654 2.381075 1.350117 0.000000 20 C 2.440517 2.730526 2.350615 1.335755 0.000000 21 C 2.639629 3.732616 4.054886 3.638280 2.644945 22 C 3.100817 4.135047 4.640635 4.577989 3.861021 23 C 4.748711 5.590543 6.309156 6.614980 6.126463 24 C 4.819446 5.536560 5.946623 6.131943 5.729626 25 C 6.056326 6.587550 6.803216 7.013473 6.773123 26 C 7.171266 7.702890 8.028474 8.334856 8.100396 27 C 8.360213 8.780040 8.970084 9.279187 9.146582 28 C 8.592784 8.894630 8.856736 9.087423 9.061589 29 C 7.696675 7.958012 7.771244 7.899634 7.904252 30 C 6.388283 6.754516 6.668372 6.773103 6.673061 31 C 9.949599 10.175210 10.051693 10.286521 10.334620 32 H 5.578489 6.238007 6.942804 6.575176 5.731856 33 H 5.522813 6.137540 6.035466 4.945712 3.930626 34 H 1.082034 2.111733 3.398041 3.854522 3.429475 35 H 3.307181 2.186105 1.088457 2.159849 3.326936 36 H 3.478973 4.385716 4.370509 3.695244 2.711673 37 H 5.577221 6.363930 7.170087 7.581699 7.136636 38 H 7.269935 7.892102 8.398990 8.758003 8.443321 39 H 9.244588 9.674342 9.935612 10.295111 10.154439 40 H 8.157205 8.315635 7.942202 7.995416 8.094839 41 H 5.797297 6.124620 5.883879 5.863751 5.783340 42 H 4.304753 5.247014 5.269380 4.266093 2.962126 43 H 4.680917 5.880298 6.294737 5.549959 4.219309 21 22 23 24 25 21 C 0.000000 22 C 1.477153 0.000000 23 C 3.889246 2.423875 0.000000 24 C 3.612190 2.217251 1.367359 0.000000 25 C 4.863769 3.588606 2.539930 1.475898 0.000000 26 C 6.093502 4.721505 3.029757 2.508581 1.400429 27 C 7.278760 5.973957 4.411035 3.779784 2.421913 28 C 7.450189 6.309385 5.210520 4.270784 2.795020 29 C 6.490090 5.520760 4.950572 3.765075 2.421810 30 C 5.130561 4.135884 3.768305 2.485931 1.399889 31 C 8.828363 7.727489 6.621909 5.706215 4.230465 32 H 6.304973 7.325803 9.050346 9.461562 10.889513 33 H 5.010979 6.462664 8.797742 8.609903 9.786112 34 H 2.962571 3.079919 4.316051 4.690202 6.019573 35 H 4.885562 5.277312 6.696177 6.245435 6.910502 36 H 1.085143 2.128388 4.478822 3.909776 4.946436 37 H 4.932024 3.482960 1.080076 2.210875 2.943507 38 H 6.288646 4.841023 2.738703 2.738054 2.162304 39 H 8.220197 6.865901 5.072833 4.653786 3.404691 40 H 6.950821 6.156486 5.889953 4.632647 3.404650 41 H 4.480475 3.741650 4.033845 2.677736 2.146991 42 H 2.758373 4.154021 6.488020 6.216870 7.367268 43 H 3.076814 4.111412 6.090110 6.144401 7.429983 26 27 28 29 30 26 C 0.000000 27 C 1.385499 0.000000 28 C 2.408199 1.399635 0.000000 29 C 2.787589 2.425000 1.399015 0.000000 30 C 2.412719 2.787793 2.408279 1.386057 0.000000 31 C 3.720289 2.454083 1.435446 2.454698 3.721192 32 H 11.919408 13.236858 13.612967 12.730835 11.357113 33 H 11.056836 12.181257 12.176298 11.041169 9.793305 34 H 6.990271 8.252218 8.658519 7.906391 6.579306 35 H 8.089246 8.909484 8.703685 7.628000 6.657878 36 H 6.250215 7.318795 7.318939 6.247378 4.960152 37 H 2.923912 4.254136 5.283871 5.303713 4.304044 38 H 1.084356 2.131402 3.384877 3.871783 3.401476 39 H 2.147076 1.083965 2.156788 3.406798 3.871741 40 H 3.871655 3.406926 2.156191 1.084074 2.147688 41 H 3.391951 3.871096 3.392890 2.145205 1.083341 42 H 8.609915 9.730012 9.774202 8.704817 7.438262 43 H 8.498969 9.723560 10.003565 9.119281 7.804260 31 32 33 34 35 31 C 0.000000 32 H 15.022070 0.000000 33 H 13.465055 4.165620 0.000000 34 H 10.046718 5.512294 6.079423 0.000000 35 H 9.808817 7.970351 7.032312 4.190594 0.000000 36 H 8.636649 6.876034 4.876313 3.972016 5.134112 37 H 6.623882 9.745225 9.775797 5.018211 7.497418 38 H 4.583468 11.782911 11.262621 6.929045 8.530644 39 H 2.674934 14.052410 13.153503 9.056182 9.862441 40 H 2.676019 13.196874 11.227952 8.489937 7.722070 41 H 4.597152 10.724834 8.921425 6.142409 5.904680 42 H 11.081828 5.194617 2.573166 4.781403 6.252563 43 H 11.366324 4.810911 3.530145 4.758660 7.315559 36 37 38 39 40 36 H 0.000000 37 H 5.551285 0.000000 38 H 6.588964 2.281058 0.000000 39 H 8.308913 4.708381 2.454776 0.000000 40 H 6.577721 6.321369 4.955819 4.301701 0.000000 41 H 4.180345 4.774920 4.295211 4.955047 2.476677 42 H 2.493520 7.494859 8.824154 10.685847 8.982389 43 H 3.218104 6.969084 8.504741 10.575874 9.574913 41 42 43 41 H 0.000000 42 H 6.643187 0.000000 43 H 7.203972 1.776959 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3249904 0.0642609 0.0618947 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.0076876748 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2862.9735666171 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ 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-94797.chk" B after Tr= -0.000011 -0.000005 0.000002 Rot= 1.000000 0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36561243. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 748. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 1807 1314. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 609. Iteration 1 A^-1*A deviation from orthogonality is 2.08D-15 for 2433 2010. Error on total polarization charges = 0.00838 SCF Done: E(RwB97XD) = -1754.31092692 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 0.000001764 -0.000000333 0.000000175 2 9 -0.000000171 -0.000002450 -0.000000148 3 9 -0.000001462 0.000001101 0.000000016 4 8 0.000001498 0.000000653 0.000000249 5 1 0.000001639 0.000000572 0.000000079 6 7 0.000000217 0.000001883 0.000000117 7 7 0.000001571 0.000001220 0.000000114 8 7 0.000000247 0.000001899 0.000000154 9 7 -0.000000115 -0.000000021 -0.000000171 10 7 -0.000001731 -0.000001409 -0.000000298 11 6 0.000001051 0.000001416 0.000000218 12 6 0.000000252 0.000001802 0.000000137 13 6 0.000000316 0.000001883 0.000000158 14 6 0.000000302 0.000000500 0.000000143 15 6 -0.000000097 0.000000529 0.000000189 16 6 0.000000065 -0.000000875 -0.000000092 17 6 -0.000000462 -0.000001613 -0.000000147 18 6 -0.000001375 -0.000001367 -0.000000215 19 6 -0.000001588 -0.000000650 -0.000000147 20 6 -0.000001319 0.000000333 -0.000000284 21 6 0.000000226 0.000000596 -0.000000026 22 6 0.000000363 0.000000217 0.000000069 23 6 0.000001376 -0.000000591 0.000000026 24 6 0.000000518 -0.000000511 0.000000072 25 6 0.000000073 -0.000000612 -0.000000022 26 6 0.000000595 -0.000000915 -0.000000048 27 6 0.000000167 -0.000001080 -0.000000053 28 6 -0.000000897 -0.000001103 -0.000000201 29 6 -0.000001383 -0.000000753 -0.000000148 30 6 -0.000000908 -0.000000611 -0.000000110 31 6 -0.000001070 -0.000001224 0.000000004 32 1 0.000001609 0.000001086 0.000000163 33 1 -0.000000682 0.000002465 0.000000101 34 1 0.000000821 -0.000001099 0.000000021 35 1 -0.000001973 -0.000001902 -0.000000237 36 1 -0.000000477 0.000001042 0.000000057 37 1 0.000001897 -0.000001064 0.000000106 38 1 0.000001359 -0.000001116 0.000000040 39 1 0.000000576 -0.000001421 -0.000000026 40 1 -0.000002127 -0.000000598 -0.000000205 41 1 -0.000001325 -0.000000263 -0.000000144 42 1 -0.000000306 0.000002118 0.000000101 43 1 0.000000964 0.000002264 0.000000210 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002465 RMS 0.000000970 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 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= 2.64D-11 DEPred=-2.86D-11 R=-9.21D-01 Trust test=-9.21D-01 RLast= 1.40D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 -1 0 0 -1 0 0 0 -1 -1 -1 0 -1 -1 0 ITU= 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 ITU= -1 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 0 0 -1 -1 0 ITU= -1 -1 0 -1 0 0 0 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 -1 -1 ITU= 0 0 0 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 -1 0 0 -1 0 Eigenvalues --- 0.00221 0.00268 0.00364 0.00982 0.01164 Eigenvalues --- 0.01276 0.01558 0.01590 0.01688 0.01818 Eigenvalues --- 0.01867 0.01975 0.01990 0.02057 0.02102 Eigenvalues --- 0.02117 0.02144 0.02158 0.02165 0.02198 Eigenvalues --- 0.02212 0.02226 0.02257 0.02274 0.02391 Eigenvalues --- 0.02466 0.02530 0.02553 0.02601 0.02808 Eigenvalues --- 0.03241 0.03550 0.05079 0.05411 0.05500 Eigenvalues --- 0.05827 0.06322 0.06630 0.07126 0.07309 Eigenvalues --- 0.07927 0.08263 0.09242 0.10426 0.12347 Eigenvalues --- 0.13162 0.15153 0.15855 0.15914 0.15969 Eigenvalues --- 0.15994 0.16002 0.16010 0.16038 0.16131 Eigenvalues --- 0.16734 0.17801 0.19288 0.20636 0.20838 Eigenvalues --- 0.22017 0.22683 0.22863 0.22987 0.23846 Eigenvalues --- 0.24036 0.24290 0.24661 0.24779 0.25018 Eigenvalues --- 0.25125 0.25535 0.25858 0.26033 0.28261 Eigenvalues --- 0.29539 0.30095 0.30459 0.30981 0.32474 Eigenvalues --- 0.33237 0.34041 0.34414 0.34843 0.35014 Eigenvalues --- 0.35158 0.35204 0.35291 0.35391 0.35418 Eigenvalues --- 0.35447 0.35474 0.35625 0.35705 0.35792 Eigenvalues --- 0.36005 0.36223 0.36906 0.40672 0.42211 Eigenvalues --- 0.42425 0.42616 0.44231 0.45842 0.46643 Eigenvalues --- 0.46832 0.47933 0.48364 0.49100 0.50498 Eigenvalues --- 0.51287 0.51421 0.52036 0.52742 0.53523 Eigenvalues --- 0.55032 0.56215 0.56862 0.58200 0.61259 Eigenvalues --- 0.64732 0.68179 1.28582 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 169 168 167 166 165 164 163 162 161 160 RFO step: Lambda=-6.78202843D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.21486829D-03 Quartic linear search produced a step of -0.74977. Iteration 1 RMS(Cart)= 0.00003881 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29304 -0.00000 0.00000 0.00000 0.00000 3.29304 R2 3.24018 -0.00000 0.00000 0.00000 0.00000 3.24018 R3 2.53678 -0.00000 0.00000 -0.00000 0.00000 2.53678 R4 2.55221 -0.00000 0.00000 0.00000 0.00000 2.55221 R5 1.84800 0.00000 0.00000 -0.00000 0.00000 1.84800 R6 2.60080 -0.00000 -0.00000 -0.00000 -0.00000 2.60080 R7 2.55997 -0.00000 -0.00000 0.00000 -0.00000 2.55997 R8 2.49910 0.00000 -0.00000 0.00000 -0.00000 2.49910 R9 2.55995 -0.00000 -0.00000 0.00000 0.00000 2.55995 R10 2.49648 -0.00000 -0.00000 0.00000 -0.00000 2.49648 R11 2.53354 -0.00000 -0.00000 0.00000 -0.00000 2.53354 R12 2.74557 0.00000 -0.00000 -0.00000 -0.00000 2.74557 R13 2.45942 -0.00000 -0.00000 0.00000 -0.00000 2.45942 R14 2.60205 0.00000 0.00000 -0.00000 0.00000 2.60205 R15 2.19169 -0.00000 -0.00000 0.00000 -0.00000 2.19169 R16 2.04129 0.00000 0.00000 -0.00000 0.00000 2.04129 R17 2.04008 0.00000 0.00000 -0.00000 0.00000 2.04008 R18 2.86815 0.00000 0.00000 0.00000 0.00000 2.86815 R19 2.05300 0.00000 0.00000 -0.00000 0.00000 2.05300 R20 2.06547 0.00000 0.00000 -0.00000 0.00000 2.06547 R21 2.96815 0.00000 0.00000 0.00000 0.00000 2.96816 R22 2.77703 -0.00000 -0.00000 -0.00000 -0.00000 2.77703 R23 2.79643 0.00000 0.00000 -0.00000 -0.00000 2.79643 R24 2.77796 0.00000 0.00000 -0.00000 0.00000 2.77796 R25 2.99341 0.00000 -0.00000 -0.00000 -0.00000 2.99340 R26 2.54433 -0.00000 -0.00000 0.00000 0.00000 2.54433 R27 2.04475 0.00000 0.00000 -0.00000 0.00000 2.04475 R28 2.73856 0.00000 -0.00000 -0.00000 -0.00000 2.73856 R29 2.55135 -0.00000 -0.00000 0.00000 0.00000 2.55135 R30 2.05689 0.00000 0.00000 -0.00000 0.00000 2.05689 R31 2.52421 -0.00000 -0.00000 0.00000 -0.00000 2.52421 R32 2.79141 0.00000 0.00000 0.00000 0.00000 2.79141 R33 2.05062 -0.00000 0.00000 0.00000 0.00000 2.05062 R34 2.58393 -0.00000 -0.00000 0.00000 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0.00000 -0.00000 0.00000 2.09552 A7 2.27767 -0.00000 -0.00000 0.00000 -0.00000 2.27767 A8 1.94989 0.00000 -0.00000 -0.00000 -0.00000 1.94989 A9 2.00092 -0.00000 -0.00000 -0.00000 -0.00000 2.00092 A10 2.15845 -0.00000 -0.00000 0.00000 -0.00000 2.15845 A11 2.12382 0.00000 0.00000 0.00000 0.00000 2.12382 A12 1.92676 0.00000 0.00000 -0.00000 0.00000 1.92676 A13 2.21229 -0.00000 -0.00000 0.00000 -0.00000 2.21229 A14 2.14413 -0.00000 -0.00000 0.00000 -0.00000 2.14413 A15 1.92572 0.00000 0.00000 -0.00000 0.00000 1.92572 A16 1.88882 -0.00000 -0.00000 0.00000 -0.00000 1.88882 A17 1.90501 -0.00000 -0.00000 0.00000 -0.00000 1.90501 A18 1.96050 -0.00000 -0.00000 0.00000 -0.00000 1.96050 A19 1.87661 -0.00000 -0.00000 -0.00000 -0.00000 1.87661 A20 1.90664 0.00000 -0.00000 -0.00000 -0.00000 1.90664 A21 1.97503 0.00000 0.00000 0.00000 0.00000 1.97503 A22 2.00789 0.00000 0.00000 -0.00000 0.00000 2.00789 A23 2.00664 0.00000 0.00000 0.00000 0.00000 2.00664 A24 2.11579 -0.00000 -0.00000 0.00000 -0.00000 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-3.13897 D112 0.00159 -0.00000 0.00000 0.00000 0.00000 0.00159 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000187 0.000006 NO RMS Displacement 0.000039 0.000004 NO Predicted change in Energy=-2.941388D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.698643 5.255609 7.297036 2 9 0 -1.098346 8.020866 3.889238 3 9 0 3.916396 9.708278 4.006349 4 8 0 3.114789 5.639113 4.848442 5 1 0 3.293426 5.419490 3.912399 6 7 0 5.245562 7.458535 0.932350 7 7 0 4.379167 6.034006 2.446610 8 7 0 4.970320 7.082087 3.068855 9 7 0 2.057549 7.509880 8.469823 10 7 0 -0.507708 9.397700 15.390478 11 6 0 4.568128 6.309408 1.168447 12 6 0 5.475826 7.918196 2.150796 13 6 0 4.955346 7.170361 4.518988 14 6 0 3.553390 6.928330 5.047695 15 6 0 2.441479 8.032681 4.942337 16 6 0 1.081357 7.560691 4.600103 17 6 0 0.136001 8.437680 4.212825 18 6 0 0.376375 9.857399 4.376372 19 6 0 1.664955 10.258635 4.339095 20 6 0 2.680457 9.398547 4.454186 21 6 0 3.101083 7.551026 6.299584 22 6 0 2.320467 6.882257 7.360417 23 6 0 1.044222 5.475809 8.866495 24 6 0 1.333876 6.725483 9.339876 25 6 0 0.939465 7.282817 10.648345 26 6 0 0.403374 6.470798 11.655536 27 6 0 0.027322 7.009771 12.875249 28 6 0 0.189747 8.380490 13.107039 29 6 0 0.730884 9.201244 12.111662 30 6 0 1.101394 8.651349 10.894497 31 6 0 -0.195974 8.943287 14.369965 32 1 0 4.204414 5.657431 0.387758 33 1 0 5.989655 8.831482 2.410306 34 1 0 0.851258 6.506410 4.679754 35 1 0 -0.454241 10.488456 4.687148 36 1 0 3.741222 8.326382 6.707728 37 1 0 0.481642 4.685467 9.341288 38 1 0 0.286126 5.404489 11.497219 39 1 0 -0.385554 6.374030 13.650070 40 1 0 0.857280 10.262451 12.293540 41 1 0 1.521001 9.280569 10.118842 42 1 0 5.341386 8.145044 4.803992 43 1 0 5.601837 6.391963 4.932263 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.204120 0.000000 3 F 5.964336 5.292326 0.000000 4 O 2.854498 4.933895 4.231997 0.000000 5 H 3.745124 5.104444 4.334816 0.977917 0.000000 6 N 7.612013 7.021721 4.034538 4.815212 4.104781 7 N 5.596226 6.002661 4.018361 2.742880 1.924838 8 N 5.649549 6.195404 2.981029 2.948236 2.507542 9 N 2.566316 5.585923 5.311390 4.210929 5.164033 10 N 9.355678 11.598407 12.217510 11.763673 12.728750 11 C 6.848653 6.514654 4.475574 4.012961 3.153743 12 C 6.916666 6.800916 3.013187 4.248060 3.756282 13 C 4.689343 6.145496 2.789845 2.416797 2.489072 14 C 3.361192 4.916737 2.990700 1.376282 1.906063 15 C 3.715984 3.693171 2.420554 2.488239 2.935193 16 C 3.601095 2.338417 3.605845 2.808732 3.154509 17 C 4.698912 1.342407 3.993550 4.136322 4.378248 18 C 5.608488 2.405194 3.562429 5.051306 5.330994 19 C 5.812126 3.584105 2.341495 4.868411 5.123603 20 C 5.119539 4.061591 1.350569 3.804921 4.062285 21 C 2.868918 4.864742 3.252291 2.400294 3.206103 22 C 1.742603 5.003378 4.667243 2.913138 3.869776 23 C 1.714631 5.986735 7.055792 4.523126 5.441063 24 C 2.542987 6.107632 6.634229 4.952255 5.916330 25 C 3.989637 7.098093 7.672098 6.408797 7.374693 26 C 4.706477 8.060599 9.018462 7.374279 8.331496 27 C 6.081683 9.112510 10.053071 8.708662 9.671045 28 C 6.767406 9.314310 9.923381 9.180166 10.146021 29 C 6.299620 8.505741 8.723569 8.433632 9.385957 30 C 4.982919 7.369532 7.515844 7.048553 7.999975 31 C 8.198468 10.559866 11.175927 10.608399 11.573839 32 H 7.360603 6.779783 5.439350 4.591876 3.648234 33 H 7.421575 7.285883 2.759444 4.939694 4.600829 34 H 3.022040 2.592190 4.483358 2.429862 2.781081 35 H 6.231300 2.672178 4.491618 6.023298 6.351351 36 H 3.734844 5.608800 3.039370 3.327278 4.057636 37 H 2.446451 6.583775 8.092450 5.294202 6.157739 38 H 4.433837 8.163551 9.370945 7.229289 8.159263 39 H 6.779070 9.924413 11.073632 9.500587 10.453147 40 H 7.123301 8.915238 8.851149 9.049922 9.981614 41 H 4.918785 6.874285 6.579014 6.601324 7.521261 42 H 5.275763 6.505562 2.260648 3.352521 3.523879 43 H 4.703017 6.973784 3.833533 2.599849 2.704549 6 7 8 9 10 6 N 0.000000 7 N 2.252311 0.000000 8 N 2.186807 1.354668 0.000000 9 N 8.184104 6.621723 6.151235 0.000000 10 N 15.681133 14.238670 13.681858 7.618391 0.000000 11 C 1.354677 1.321081 2.090537 7.813721 15.413236 12 C 1.322467 2.200077 1.340690 7.195933 14.604137 13 C 3.609881 2.432702 1.452894 4.911374 12.369127 14 C 4.481141 2.871823 2.438676 3.779775 11.382595 15 C 4.926715 3.738716 3.287644 3.586625 10.941875 16 C 5.550085 4.224198 4.206877 3.991274 11.060377 17 C 6.150435 5.186677 5.149460 4.761847 11.237256 18 C 6.428438 5.862138 5.524155 5.009345 11.059090 19 C 5.680424 5.366185 4.757037 4.977218 11.295785 20 C 4.769355 4.270377 3.539577 4.481118 11.391526 21 C 5.780531 4.333620 3.761856 2.408442 9.953790 22 C 7.085783 5.394745 5.047688 1.301468 8.877382 23 C 9.194189 7.255920 7.183801 2.306864 7.768659 24 C 9.301890 7.567633 7.257865 1.376944 6.866000 25 C 10.628919 8.981066 8.587011 2.459193 5.390256 26 C 11.807164 10.040022 9.744832 3.736944 4.831834 27 C 13.040869 11.342275 10.981977 4.876445 3.509251 28 C 13.214928 11.691962 11.193965 5.074487 2.595237 29 C 12.181804 10.805304 10.209603 4.228918 3.510462 30 C 10.855473 9.431918 8.869715 2.845387 4.833229 31 C 14.573411 13.098177 12.564623 6.476473 1.159791 32 H 2.150476 2.100290 3.131220 8.565067 16.164014 33 H 2.150119 3.228136 2.129111 7.343421 14.526569 34 H 5.853160 4.201933 4.460164 4.102037 11.177028 35 H 7.467709 6.944348 6.606670 5.430436 10.758898 36 H 6.030853 4.880481 4.037369 2.570293 9.725805 37 H 10.054605 8.034043 8.076845 3.349663 7.731536 38 H 11.850383 9.953030 9.787407 4.090934 5.633239 39 H 13.950843 12.179315 11.880607 5.838995 3.490920 40 H 12.497824 11.280314 10.588986 4.861904 3.493138 41 H 10.078879 8.807522 8.150671 2.478405 5.649737 42 H 3.933203 3.307506 2.068397 4.962392 12.159553 43 H 4.154974 2.793121 2.085035 5.130891 12.479394 11 12 13 14 15 11 C 0.000000 12 C 2.092158 0.000000 13 C 3.480992 2.537418 0.000000 14 C 4.057256 3.614917 1.517758 0.000000 15 C 4.662034 4.124691 2.691161 1.570681 0.000000 16 C 5.049707 5.043637 3.894448 2.590592 1.479807 17 C 5.782865 5.747657 4.992585 3.828014 2.451823 18 C 6.360017 5.892207 5.311071 4.373048 2.813284 19 C 5.837620 4.978860 4.516244 3.893486 2.433466 20 C 4.888984 3.912945 3.184985 2.686306 1.470031 21 C 5.479271 4.794441 2.598791 1.469543 1.584041 22 C 6.612158 6.178157 3.885783 2.621241 2.680528 23 C 8.507218 8.408626 6.088449 4.794682 4.887631 24 C 8.798055 8.382196 6.045984 4.836343 4.719524 25 C 10.197215 9.653530 7.328640 6.190763 5.947846 26 C 11.284957 10.870364 8.493536 7.334541 7.187516 27 C 12.576115 12.063389 9.702490 8.585476 8.354974 28 C 12.883695 12.173562 9.895957 8.853016 8.476651 29 C 11.951615 11.107634 8.922962 7.939288 7.462632 30 C 10.587681 9.804360 7.595616 6.570096 6.132436 31 C 14.279849 13.510301 11.257047 10.248049 9.831863 32 H 1.080203 3.136216 4.463174 4.873811 5.430834 33 H 3.150208 1.079563 2.876744 4.063643 4.431571 34 H 5.116953 5.456684 4.160554 2.759513 2.219742 35 H 7.420909 6.942983 6.348358 5.372671 3.805410 36 H 5.952781 4.892965 2.757003 2.178426 2.211831 37 H 9.280727 9.332502 7.031593 5.735940 5.864774 38 H 11.217752 10.982138 8.579955 7.388739 7.383727 39 H 13.428852 12.998982 10.608299 9.477520 9.304184 40 H 12.375971 11.388669 9.316589 8.419480 7.843580 41 H 9.910719 8.999248 6.899715 5.948123 5.403768 42 H 4.145440 2.666268 1.086398 2.176399 2.905379 43 H 3.904060 3.175189 1.093001 2.120648 3.560888 16 17 18 19 20 16 C 0.000000 17 C 1.346399 0.000000 18 C 2.412866 1.449183 0.000000 19 C 2.772654 2.381075 1.350117 0.000000 20 C 2.440518 2.730526 2.350615 1.335755 0.000000 21 C 2.639625 3.732616 4.054890 3.638286 2.644948 22 C 3.100806 4.135041 4.640635 4.577992 3.861021 23 C 4.748707 5.590544 6.309165 6.614989 6.126468 24 C 4.819418 5.536531 5.946603 6.131932 5.729618 25 C 6.056285 6.587502 6.803176 7.013449 6.773106 26 C 7.171238 7.702860 8.028451 8.334842 8.100386 27 C 8.360177 8.779996 8.970047 9.279164 9.146566 28 C 8.592729 8.894560 8.856672 9.087382 9.061563 29 C 7.696607 7.957923 7.771160 7.899579 7.904220 30 C 6.388218 6.754433 6.668295 6.773054 6.673031 31 C 9.949541 10.175133 10.051622 10.286475 10.334592 32 H 5.578507 6.238021 6.942813 6.575180 5.731862 33 H 5.522817 6.137542 6.035464 4.945708 3.930624 34 H 1.082034 2.111733 3.398041 3.854522 3.429476 35 H 3.307181 2.186105 1.088457 2.159849 3.326936 36 H 3.478972 4.385720 4.370518 3.695255 2.711680 37 H 5.577222 6.363937 7.170102 7.581712 7.136643 38 H 7.269925 7.892096 8.398990 8.758005 8.443319 39 H 9.244560 9.674309 9.935587 10.295096 10.154428 40 H 8.157126 8.315527 7.942097 7.995346 8.094799 41 H 5.797219 6.124518 5.883780 5.863686 5.783302 42 H 4.304751 5.247012 5.269378 4.266091 2.962123 43 H 4.680918 5.880298 6.294737 5.549958 4.219309 21 22 23 24 25 21 C 0.000000 22 C 1.477153 0.000000 23 C 3.889247 2.423874 0.000000 24 C 3.612191 2.217251 1.367359 0.000000 25 C 4.863770 3.588606 2.539929 1.475897 0.000000 26 C 6.093501 4.721503 3.029758 2.508580 1.400429 27 C 7.278760 5.973956 4.411035 3.779784 2.421913 28 C 7.450190 6.309385 5.210519 4.270784 2.795020 29 C 6.490093 5.520761 4.950571 3.765075 2.421810 30 C 5.130564 4.135885 3.768303 2.485931 1.399889 31 C 8.828365 7.727489 6.621908 5.706215 4.230465 32 H 6.304977 7.325806 9.050348 9.461562 10.889511 33 H 5.010977 6.462663 8.797740 8.609905 9.786116 34 H 2.962564 3.079901 4.316037 4.690165 6.019524 35 H 4.885567 5.277314 6.696190 6.245415 6.910456 36 H 1.085143 2.128390 4.478822 3.909782 4.946447 37 H 4.932024 3.482960 1.080076 2.210874 2.943506 38 H 6.288642 4.841020 2.738705 2.738053 2.162304 39 H 8.220195 6.865900 5.072834 4.653786 3.404691 40 H 6.950827 6.156488 5.889951 4.632647 3.404650 41 H 4.480481 3.741652 4.033843 2.677736 2.146991 42 H 2.758371 4.154021 6.488017 6.216876 7.367280 43 H 3.076811 4.111412 6.090104 6.144411 7.430002 26 27 28 29 30 26 C 0.000000 27 C 1.385499 0.000000 28 C 2.408199 1.399635 0.000000 29 C 2.787589 2.425000 1.399015 0.000000 30 C 2.412719 2.787793 2.408279 1.386057 0.000000 31 C 3.720289 2.454083 1.435446 2.454698 3.721193 32 H 11.919409 13.236857 13.612962 12.730827 11.357106 33 H 11.056837 12.181260 12.176306 11.041182 9.793316 34 H 6.990236 8.252174 8.658458 7.906318 6.579236 35 H 8.089221 8.909442 8.703609 7.627898 6.657788 36 H 6.250218 7.318800 7.318953 6.247401 4.960174 37 H 2.923914 4.254136 5.283869 5.303709 4.304040 38 H 1.084356 2.131403 3.384877 3.871783 3.401476 39 H 2.147077 1.083965 2.156788 3.406798 3.871741 40 H 3.871655 3.406926 2.156191 1.084074 2.147689 41 H 3.391951 3.871096 3.392890 2.145205 1.083341 42 H 8.609920 9.730022 9.774222 8.704845 7.438288 43 H 8.498978 9.723576 10.003595 9.119321 7.804297 31 32 33 34 35 31 C 0.000000 32 H 15.022064 0.000000 33 H 13.465064 4.165620 0.000000 34 H 10.046654 5.512319 6.079430 0.000000 35 H 9.808731 7.970360 7.032309 4.190593 0.000000 36 H 8.636664 6.876036 4.876311 3.972010 5.134122 37 H 6.623880 9.745227 9.775794 5.018202 7.497438 38 H 4.583469 11.782916 11.262616 6.929029 8.530647 39 H 2.674934 14.052411 13.153503 9.056147 9.862413 40 H 2.676019 13.196863 11.227968 8.489854 7.721940 41 H 4.597153 10.724824 8.921439 6.142328 5.904563 42 H 11.081850 5.194617 2.573165 4.781401 6.252561 43 H 11.366358 4.810910 3.530145 4.758661 7.315560 36 37 38 39 40 36 H 0.000000 37 H 5.551284 0.000000 38 H 6.588958 2.281065 0.000000 39 H 8.308915 4.708383 2.454777 0.000000 40 H 6.577749 6.321364 4.955819 4.301701 0.000000 41 H 4.180377 4.774915 4.295211 4.955047 2.476677 42 H 2.493516 7.494854 8.824148 10.685852 8.982425 43 H 3.218096 6.969076 8.504736 10.575884 9.574963 41 42 43 41 H 0.000000 42 H 6.643221 0.000000 43 H 7.204018 1.776959 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3249915 0.0642612 0.0618947 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.0083216577 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2862.9742005894 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Lowest energy guess from the checkpoint file: "/tmp/Gau-94797.chk" B after Tr= 0.000017 -0.000011 0.000008 Rot= 1.000000 0.000000 -0.000000 -0.000001 Ang= 0.00 deg. B after Tr= 0.000011 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= 36561243. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 594. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 3274 1807. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 594. Iteration 1 A^-1*A deviation from orthogonality is 1.81D-15 for 2504 2431. Error on total polarization charges = 0.00838 SCF Done: E(RwB97XD) = -1754.31092692 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 0.000001496 -0.000000226 0.000000030 2 9 -0.000000200 -0.000002446 -0.000000186 3 9 -0.000001363 0.000001075 -0.000000036 4 8 0.000001457 0.000000547 0.000000149 5 1 0.000001641 0.000000609 0.000000164 6 7 0.000000396 0.000001810 0.000000132 7 7 0.000001214 0.000001319 0.000000191 8 7 0.000000522 0.000001740 0.000000141 9 7 0.000000073 -0.000000027 0.000000034 10 7 -0.000001597 -0.000001416 -0.000000196 11 6 0.000001173 0.000001377 0.000000195 12 6 -0.000000051 0.000002054 0.000000090 13 6 0.000000368 0.000001814 0.000000154 14 6 0.000000543 0.000000887 0.000000172 15 6 -0.000000235 0.000000049 -0.000000061 16 6 0.000000110 -0.000000852 -0.000000049 17 6 -0.000000396 -0.000001600 -0.000000108 18 6 -0.000001488 -0.000001350 -0.000000213 19 6 -0.000001714 -0.000000484 -0.000000124 20 6 -0.000001183 0.000000184 -0.000000090 21 6 0.000000043 0.000000647 0.000000059 22 6 0.000000506 0.000000114 0.000000024 23 6 0.000001402 -0.000000679 0.000000080 24 6 0.000000499 -0.000000449 0.000000018 25 6 0.000000062 -0.000000652 -0.000000028 26 6 0.000000554 -0.000000958 -0.000000045 27 6 0.000000175 -0.000001180 -0.000000038 28 6 -0.000000800 -0.000001054 -0.000000129 29 6 -0.000001346 -0.000000707 -0.000000166 30 6 -0.000000889 -0.000000547 -0.000000097 31 6 -0.000001288 -0.000001226 -0.000000162 32 1 0.000001623 0.000001073 0.000000197 33 1 -0.000000673 0.000002420 0.000000101 34 1 0.000000859 -0.000001032 -0.000000025 35 1 -0.000001927 -0.000001941 -0.000000263 36 1 -0.000000567 0.000001131 0.000000013 37 1 0.000001920 -0.000001046 0.000000085 38 1 0.000001328 -0.000001061 0.000000040 39 1 0.000000576 -0.000001414 -0.000000035 40 1 -0.000002102 -0.000000620 -0.000000201 41 1 -0.000001342 -0.000000271 -0.000000128 42 1 -0.000000299 0.000002102 0.000000110 43 1 0.000000920 0.000002286 0.000000202 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002446 RMS 0.000000962 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000180 RMS 0.000000036 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= -2.59D-11 DEPred=-2.94D-11 R= 8.81D-01 Trust test= 8.81D-01 RLast= 1.13D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 -1 -1 0 0 -1 0 0 0 -1 -1 -1 0 -1 -1 ITU= 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 ITU= 0 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 0 0 -1 -1 ITU= 0 -1 -1 0 -1 0 0 0 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 -1 ITU= -1 0 0 0 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 -1 0 0 -1 Eigenvalues --- 0.00221 0.00268 0.00364 0.00982 0.01164 Eigenvalues --- 0.01276 0.01558 0.01590 0.01688 0.01818 Eigenvalues --- 0.01867 0.01975 0.01990 0.02057 0.02102 Eigenvalues --- 0.02117 0.02144 0.02158 0.02165 0.02198 Eigenvalues --- 0.02212 0.02226 0.02257 0.02274 0.02391 Eigenvalues --- 0.02466 0.02530 0.02553 0.02601 0.02808 Eigenvalues --- 0.03241 0.03550 0.05079 0.05411 0.05500 Eigenvalues --- 0.05827 0.06322 0.06630 0.07126 0.07309 Eigenvalues --- 0.07927 0.08263 0.09242 0.10426 0.12347 Eigenvalues --- 0.13162 0.15153 0.15855 0.15914 0.15969 Eigenvalues --- 0.15994 0.16002 0.16010 0.16038 0.16131 Eigenvalues --- 0.16734 0.17801 0.19288 0.20636 0.20838 Eigenvalues --- 0.22017 0.22683 0.22863 0.22987 0.23846 Eigenvalues --- 0.24036 0.24290 0.24661 0.24779 0.25018 Eigenvalues --- 0.25125 0.25535 0.25858 0.26033 0.28261 Eigenvalues --- 0.29539 0.30095 0.30459 0.30981 0.32474 Eigenvalues --- 0.33237 0.34041 0.34414 0.34843 0.35014 Eigenvalues --- 0.35158 0.35204 0.35291 0.35391 0.35418 Eigenvalues --- 0.35447 0.35474 0.35625 0.35705 0.35792 Eigenvalues --- 0.36005 0.36223 0.36906 0.40672 0.42211 Eigenvalues --- 0.42425 0.42616 0.44231 0.45842 0.46643 Eigenvalues --- 0.46832 0.47933 0.48364 0.49100 0.50498 Eigenvalues --- 0.51287 0.51421 0.52036 0.52742 0.53523 Eigenvalues --- 0.55032 0.56215 0.56862 0.58200 0.61259 Eigenvalues --- 0.64732 0.68179 1.28582 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 170 169 168 167 166 165 164 163 162 161 RFO step: Lambda=-3.63372261D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.21486841D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003579 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29304 -0.00000 0.00000 -0.00000 -0.00000 3.29304 R2 3.24018 0.00000 0.00000 -0.00000 -0.00000 3.24018 R3 2.53678 0.00000 0.00000 -0.00000 -0.00000 2.53678 R4 2.55221 -0.00000 0.00000 -0.00000 -0.00000 2.55221 R5 1.84800 0.00000 0.00000 -0.00000 -0.00000 1.84800 R6 2.60080 0.00000 0.00000 0.00000 0.00000 2.60080 R7 2.55997 -0.00000 0.00000 0.00000 0.00000 2.55997 R8 2.49910 -0.00000 0.00000 -0.00000 -0.00000 2.49910 R9 2.55995 -0.00000 0.00000 -0.00000 -0.00000 2.55995 R10 2.49648 -0.00000 0.00000 -0.00000 -0.00000 2.49648 R11 2.53354 0.00000 0.00000 0.00000 0.00000 2.53354 R12 2.74557 -0.00000 0.00000 0.00000 0.00000 2.74557 R13 2.45942 -0.00000 0.00000 0.00000 0.00000 2.45942 R14 2.60205 -0.00000 0.00000 -0.00000 -0.00000 2.60205 R15 2.19169 0.00000 0.00000 0.00000 0.00000 2.19169 R16 2.04129 -0.00000 0.00000 -0.00000 -0.00000 2.04129 R17 2.04008 -0.00000 0.00000 -0.00000 -0.00000 2.04008 R18 2.86815 -0.00000 0.00000 -0.00000 -0.00000 2.86815 R19 2.05300 0.00000 0.00000 -0.00000 -0.00000 2.05300 R20 2.06547 -0.00000 0.00000 -0.00000 -0.00000 2.06547 R21 2.96816 -0.00000 0.00000 -0.00000 -0.00000 2.96816 R22 2.77703 -0.00000 0.00000 0.00000 0.00000 2.77703 R23 2.79643 -0.00000 0.00000 0.00000 0.00000 2.79643 R24 2.77796 -0.00000 0.00000 -0.00000 -0.00000 2.77796 R25 2.99340 0.00000 0.00000 0.00000 0.00000 2.99341 R26 2.54433 -0.00000 0.00000 -0.00000 -0.00000 2.54433 R27 2.04475 -0.00000 0.00000 -0.00000 -0.00000 2.04475 R28 2.73856 0.00000 0.00000 0.00000 0.00000 2.73856 R29 2.55135 0.00000 0.00000 -0.00000 -0.00000 2.55135 R30 2.05689 0.00000 0.00000 -0.00000 -0.00000 2.05689 R31 2.52421 -0.00000 0.00000 -0.00000 -0.00000 2.52421 R32 2.79141 -0.00000 0.00000 -0.00000 -0.00000 2.79141 R33 2.05062 -0.00000 0.00000 -0.00000 -0.00000 2.05062 R34 2.58393 0.00000 0.00000 0.00000 0.00000 2.58393 R35 2.04105 0.00000 0.00000 -0.00000 -0.00000 2.04105 R36 2.78904 0.00000 0.00000 0.00000 0.00000 2.78904 R37 2.64643 -0.00000 0.00000 0.00000 0.00000 2.64643 R38 2.64541 -0.00000 0.00000 0.00000 0.00000 2.64541 R39 2.61821 0.00000 0.00000 -0.00000 -0.00000 2.61821 R40 2.04914 -0.00000 0.00000 -0.00000 -0.00000 2.04914 R41 2.64493 0.00000 0.00000 0.00000 0.00000 2.64493 R42 2.04840 0.00000 0.00000 -0.00000 -0.00000 2.04840 R43 2.64376 0.00000 0.00000 0.00000 0.00000 2.64376 R44 2.71260 0.00000 0.00000 -0.00000 -0.00000 2.71260 R45 2.61927 0.00000 0.00000 -0.00000 -0.00000 2.61927 R46 2.04860 0.00000 0.00000 -0.00000 -0.00000 2.04860 R47 2.04722 -0.00000 0.00000 -0.00000 -0.00000 2.04722 A1 1.55382 0.00000 0.00000 0.00000 0.00000 1.55382 A2 1.86579 0.00000 0.00000 -0.00000 -0.00000 1.86579 A3 1.79398 -0.00000 0.00000 -0.00000 -0.00000 1.79398 A4 1.79334 -0.00000 0.00000 -0.00000 -0.00000 1.79334 A5 1.90975 0.00000 0.00000 0.00000 0.00000 1.90975 A6 2.09552 -0.00000 0.00000 -0.00000 -0.00000 2.09552 A7 2.27767 0.00000 0.00000 0.00000 0.00000 2.27767 A8 1.94989 0.00000 0.00000 0.00000 0.00000 1.94989 A9 2.00092 0.00000 0.00000 0.00000 0.00000 2.00092 A10 2.15845 -0.00000 0.00000 0.00000 0.00000 2.15845 A11 2.12382 -0.00000 0.00000 -0.00000 -0.00000 2.12382 A12 1.92676 0.00000 0.00000 0.00000 0.00000 1.92676 A13 2.21229 0.00000 0.00000 0.00000 0.00000 2.21229 A14 2.14413 -0.00000 0.00000 -0.00000 -0.00000 2.14413 A15 1.92572 0.00000 0.00000 -0.00000 -0.00000 1.92572 A16 1.88882 -0.00000 0.00000 0.00000 0.00000 1.88882 A17 1.90501 -0.00000 0.00000 -0.00000 -0.00000 1.90501 A18 1.96050 -0.00000 0.00000 0.00000 0.00000 1.96050 A19 1.87661 -0.00000 0.00000 -0.00000 -0.00000 1.87661 A20 1.90664 0.00000 0.00000 -0.00000 -0.00000 1.90664 A21 1.97503 -0.00000 0.00000 -0.00000 -0.00000 1.97503 A22 2.00789 0.00000 0.00000 -0.00000 -0.00000 2.00789 A23 2.00664 0.00000 0.00000 -0.00000 -0.00000 2.00664 A24 2.11579 -0.00000 0.00000 0.00000 0.00000 2.11579 A25 2.11004 -0.00000 0.00000 0.00000 0.00000 2.11004 A26 2.02853 -0.00000 0.00000 0.00000 0.00000 2.02853 A27 2.16575 0.00000 0.00000 0.00000 0.00000 2.16575 A28 1.94870 -0.00000 0.00000 -0.00000 -0.00000 1.94870 A29 2.07590 0.00000 0.00000 0.00000 0.00000 2.07591 A30 2.09365 -0.00000 0.00000 -0.00000 -0.00000 2.09364 A31 2.09916 0.00000 0.00000 -0.00000 -0.00000 2.09916 A32 2.08197 -0.00000 0.00000 0.00000 0.00000 2.08197 A33 2.10193 -0.00000 0.00000 0.00000 0.00000 2.10193 A34 2.10913 -0.00000 0.00000 0.00000 0.00000 2.10913 A35 2.07591 0.00000 0.00000 0.00000 0.00000 2.07591 A36 2.08196 0.00000 0.00000 0.00000 0.00000 2.08196 A37 2.03346 -0.00000 0.00000 -0.00000 -0.00000 2.03346 A38 2.06421 0.00000 0.00000 0.00000 0.00000 2.06421 A39 2.16991 0.00000 0.00000 0.00000 0.00000 2.16991 A40 2.13159 -0.00000 0.00000 0.00000 0.00000 2.13159 A41 2.06231 0.00000 0.00000 0.00000 0.00000 2.06231 A42 2.11704 -0.00000 0.00000 0.00000 0.00000 2.11704 A43 2.09820 0.00000 0.00000 -0.00000 -0.00000 2.09820 A44 2.19273 -0.00000 0.00000 0.00000 0.00000 2.19273 A45 2.02819 0.00000 0.00000 -0.00000 -0.00000 2.02819 A46 2.13288 0.00000 0.00000 0.00000 0.00000 2.13288 A47 1.92906 0.00000 0.00000 -0.00000 -0.00000 1.92906 A48 1.94456 -0.00000 0.00000 -0.00000 -0.00000 1.94456 A49 1.99223 0.00000 0.00000 -0.00000 -0.00000 1.99223 A50 2.19576 0.00000 0.00000 0.00000 0.00000 2.19576 A51 2.09509 -0.00000 0.00000 -0.00000 -0.00000 2.09509 A52 1.93201 -0.00000 0.00000 -0.00000 -0.00000 1.93201 A53 2.10273 0.00000 0.00000 -0.00000 -0.00000 2.10273 A54 2.24839 0.00000 0.00000 0.00000 0.00000 2.24839 A55 1.99678 -0.00000 0.00000 -0.00000 -0.00000 1.99678 A56 2.07776 -0.00000 0.00000 -0.00000 -0.00000 2.07776 A57 2.20861 0.00000 0.00000 0.00000 0.00000 2.20861 A58 2.11876 0.00000 0.00000 0.00000 0.00000 2.11876 A59 2.08764 -0.00000 0.00000 -0.00000 -0.00000 2.08764 A60 2.07678 -0.00000 0.00000 -0.00000 -0.00000 2.07678 A61 2.10771 0.00000 0.00000 0.00000 0.00000 2.10771 A62 2.10200 -0.00000 0.00000 0.00000 0.00000 2.10200 A63 2.07341 -0.00000 0.00000 -0.00000 -0.00000 2.07341 A64 2.08894 -0.00000 0.00000 -0.00000 -0.00000 2.08894 A65 2.09960 0.00000 0.00000 -0.00000 -0.00000 2.09960 A66 2.09463 -0.00000 0.00000 0.00000 0.00000 2.09463 A67 2.09625 -0.00000 0.00000 -0.00000 -0.00000 2.09625 A68 2.09265 -0.00000 0.00000 0.00000 0.00000 2.09265 A69 2.09428 0.00000 0.00000 -0.00000 -0.00000 2.09428 A70 2.08913 -0.00000 0.00000 0.00000 0.00000 2.08913 A71 2.09442 -0.00000 0.00000 0.00000 0.00000 2.09442 A72 2.09963 0.00000 0.00000 -0.00000 -0.00000 2.09963 A73 2.10754 0.00000 0.00000 0.00000 0.00000 2.10754 A74 2.07912 -0.00000 0.00000 0.00000 0.00000 2.07912 A75 2.09653 -0.00000 0.00000 -0.00000 -0.00000 2.09653 A76 3.14130 -0.00000 0.00000 0.00000 0.00000 3.14130 A77 3.14161 0.00000 0.00000 0.00000 0.00000 3.14161 D1 0.00755 -0.00000 0.00000 -0.00000 -0.00000 0.00755 D2 3.13403 -0.00000 0.00000 -0.00000 -0.00000 3.13403 D3 -0.00857 0.00000 0.00000 0.00000 0.00000 -0.00857 D4 3.12222 0.00000 0.00000 0.00000 0.00000 3.12223 D5 -0.84981 -0.00000 0.00000 -0.00000 -0.00000 -0.84981 D6 1.68635 -0.00000 0.00000 -0.00000 -0.00000 1.68635 D7 2.90929 0.00000 0.00000 -0.00000 -0.00000 2.90929 D8 -0.00811 -0.00000 0.00000 0.00000 0.00000 -0.00811 D9 3.13417 -0.00000 0.00000 -0.00000 -0.00000 3.13417 D10 0.00724 0.00000 0.00000 0.00000 0.00000 0.00724 D11 -3.13090 -0.00000 0.00000 -0.00000 -0.00000 -3.13091 D12 -0.00063 0.00000 0.00000 0.00000 0.00000 -0.00063 D13 3.11945 0.00000 0.00000 0.00000 0.00000 3.11945 D14 0.00553 -0.00000 0.00000 -0.00000 -0.00000 0.00553 D15 -3.13674 -0.00000 0.00000 -0.00000 -0.00000 -3.13674 D16 -0.00442 -0.00000 0.00000 -0.00000 -0.00000 -0.00442 D17 3.13389 0.00000 0.00000 0.00000 0.00000 3.13389 D18 -3.12153 -0.00000 0.00000 -0.00000 -0.00000 -3.12153 D19 0.01678 -0.00000 0.00000 0.00000 0.00000 0.01678 D20 -0.84184 0.00000 0.00000 0.00000 0.00000 -0.84183 D21 -2.99327 -0.00000 0.00000 0.00000 0.00000 -2.99327 D22 1.21665 0.00000 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-2.58445 D41 2.44868 -0.00000 0.00000 -0.00000 -0.00000 2.44868 D42 -0.10131 -0.00000 0.00000 -0.00001 -0.00001 -0.10131 D43 0.07858 0.00000 0.00000 0.00000 0.00000 0.07858 D44 2.67211 -0.00000 0.00000 0.00000 0.00000 2.67211 D45 -2.39380 0.00000 0.00000 0.00001 0.00001 -2.39380 D46 0.19973 0.00000 0.00000 0.00000 0.00000 0.19973 D47 -2.89632 -0.00000 0.00000 -0.00001 -0.00001 -2.89633 D48 0.26216 -0.00000 0.00000 -0.00001 -0.00001 0.26215 D49 -0.27479 0.00000 0.00000 -0.00000 -0.00000 -0.27479 D50 2.88370 -0.00000 0.00000 -0.00000 -0.00000 2.88369 D51 2.28131 0.00000 0.00000 -0.00001 -0.00001 2.28131 D52 -0.84339 -0.00000 0.00000 -0.00001 -0.00001 -0.84340 D53 0.05888 0.00000 0.00000 0.00001 0.00001 0.05889 D54 3.08811 0.00000 0.00000 0.00001 0.00001 3.08812 D55 -2.51433 0.00000 0.00000 0.00000 0.00000 -2.51433 D56 0.51489 0.00000 0.00000 0.00000 0.00000 0.51490 D57 1.21944 -0.00000 0.00000 0.00001 0.00001 1.21944 D58 -2.03452 -0.00000 0.00000 0.00001 0.00001 -2.03451 D59 -0.22434 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0.00000 -0.00689 D96 3.13573 0.00000 0.00000 0.00000 0.00000 3.13573 D97 -0.00478 0.00000 0.00000 0.00000 0.00000 -0.00477 D98 -3.14010 0.00000 0.00000 0.00000 0.00000 -3.14010 D99 3.12451 -0.00000 0.00000 0.00000 0.00000 3.12451 D100 -0.01082 -0.00000 0.00000 0.00000 0.00000 -0.01082 D101 -0.00135 -0.00000 0.00000 -0.00000 -0.00000 -0.00135 D102 -3.13954 0.00000 0.00000 -0.00000 -0.00000 -3.13954 D103 3.13399 -0.00000 0.00000 0.00000 0.00000 3.13399 D104 -0.00420 0.00000 0.00000 0.00000 0.00000 -0.00420 D105 0.00328 -0.00000 0.00000 -0.00000 -0.00000 0.00328 D106 -3.14003 -0.00000 0.00000 -0.00000 -0.00000 -3.14003 D107 3.14146 -0.00000 0.00000 -0.00000 -0.00000 3.14146 D108 -0.00185 -0.00000 0.00000 -0.00000 -0.00000 -0.00185 D109 0.00090 0.00000 0.00000 0.00000 0.00000 0.00090 D110 3.14146 0.00000 0.00000 -0.00000 -0.00000 3.14146 D111 -3.13897 0.00000 0.00000 0.00000 0.00000 -3.13897 D112 0.00159 -0.00000 0.00000 -0.00000 -0.00000 0.00159 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000144 0.000006 NO RMS Displacement 0.000036 0.000004 NO Predicted change in Energy=-1.408186D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.698584 5.255635 7.297016 2 9 0 -1.098348 8.020836 3.889171 3 9 0 3.916377 9.708285 4.006341 4 8 0 3.114790 5.639118 4.848451 5 1 0 3.293439 5.419489 3.912411 6 7 0 5.245598 7.458528 0.932371 7 7 0 4.379192 6.034005 2.446630 8 7 0 4.970332 7.082093 3.068875 9 7 0 2.057531 7.509888 8.469822 10 7 0 -0.507632 9.397677 15.390520 11 6 0 4.568167 6.309400 1.168467 12 6 0 5.475845 7.918199 2.150816 13 6 0 4.955340 7.170377 4.519007 14 6 0 3.553380 6.928340 5.047699 15 6 0 2.441462 8.032681 4.942318 16 6 0 1.081348 7.560679 4.600066 17 6 0 0.135991 8.437660 4.212775 18 6 0 0.376352 9.857381 4.376324 19 6 0 1.664929 10.258626 4.339062 20 6 0 2.680436 9.398546 4.454166 21 6 0 3.101052 7.551042 6.299578 22 6 0 2.320433 6.882272 7.360408 23 6 0 1.044178 5.475829 8.866482 24 6 0 1.333853 6.725493 9.339873 25 6 0 0.939461 7.282821 10.648351 26 6 0 0.403359 6.470801 11.655535 27 6 0 0.027327 7.009767 12.875258 28 6 0 0.189783 8.380480 13.107063 29 6 0 0.730931 9.201235 12.111692 30 6 0 1.101421 8.651346 10.894518 31 6 0 -0.195917 8.943270 14.369999 32 1 0 4.204466 5.657415 0.387778 33 1 0 5.989667 8.831488 2.410326 34 1 0 0.851258 6.506396 4.679713 35 1 0 -0.454273 10.488432 4.687090 36 1 0 3.741178 8.326406 6.707724 37 1 0 0.481592 4.685489 9.341272 38 1 0 0.286085 5.404496 11.497206 39 1 0 -0.385557 6.374026 13.650074 40 1 0 0.857351 10.262437 12.293582 41 1 0 1.521036 9.280566 10.118868 42 1 0 5.341371 8.145064 4.804009 43 1 0 5.601831 6.391985 4.932295 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.204092 0.000000 3 F 5.964331 5.292324 0.000000 4 O 2.854500 4.933896 4.231998 0.000000 5 H 3.745124 5.104443 4.334818 0.977917 0.000000 6 N 7.612013 7.021718 4.034541 4.815213 4.104783 7 N 5.596227 6.002655 4.018362 2.742880 1.924839 8 N 5.649554 6.195403 2.981031 2.948237 2.507544 9 N 2.566316 5.585965 5.311395 4.210927 5.164032 10 N 9.355679 11.598520 12.217523 11.763670 12.728751 11 C 6.848652 6.514648 4.475576 4.012961 3.153744 12 C 6.916670 6.800914 3.013191 4.248061 3.756283 13 C 4.689353 6.145496 2.789847 2.416797 2.489072 14 C 3.361195 4.916738 2.990700 1.376282 1.906063 15 C 3.715972 3.693171 2.420554 2.488237 2.935190 16 C 3.601076 2.338417 3.605844 2.808732 3.154506 17 C 4.698885 1.342407 3.993548 4.136322 4.378247 18 C 5.608459 2.405194 3.562429 5.051306 5.330994 19 C 5.812104 3.584105 2.341495 4.868411 5.123605 20 C 5.119526 4.061590 1.350569 3.804921 4.062286 21 C 2.868918 4.864744 3.252290 2.400294 3.206102 22 C 1.742603 5.003387 4.667243 2.913137 3.869775 23 C 1.714631 5.986744 7.055791 4.523127 5.441063 24 C 2.542987 6.107673 6.634233 4.952255 5.916331 25 C 3.989637 7.098158 7.672106 6.408796 7.374693 26 C 4.706478 8.060654 9.018469 7.374277 8.331494 27 C 6.081683 9.112582 10.053079 8.708659 9.671044 28 C 6.767406 9.314406 9.923392 9.180164 10.146022 29 C 6.299621 8.505848 8.723582 8.433631 9.385960 30 C 4.982919 7.369628 7.515856 7.048553 7.999978 31 C 8.198468 10.559972 11.175940 10.608397 11.573840 32 H 7.360600 6.779775 5.439351 4.591876 3.648235 33 H 7.421580 7.285884 2.759450 4.939695 4.600830 34 H 3.022026 2.592190 4.483356 2.429861 2.781073 35 H 6.231266 2.672179 4.491618 6.023296 6.351351 36 H 3.734848 5.608800 3.039367 3.327277 4.057636 37 H 2.446450 6.583779 8.092448 5.294203 6.157740 38 H 4.433838 8.163583 9.370949 7.229286 8.159260 39 H 6.779070 9.924478 11.073640 9.500584 10.453144 40 H 7.123301 8.915361 8.851164 9.049922 9.981618 41 H 4.918786 6.874389 6.579027 6.601325 7.521266 42 H 5.275773 6.505563 2.260650 3.352522 3.523880 43 H 4.703034 6.973784 3.833535 2.599848 2.704549 6 7 8 9 10 6 N 0.000000 7 N 2.252311 0.000000 8 N 2.186807 1.354668 0.000000 9 N 8.184105 6.621720 6.151231 0.000000 10 N 15.681136 14.238667 13.681848 7.618391 0.000000 11 C 1.354677 1.321081 2.090537 7.813722 15.413241 12 C 1.322467 2.200077 1.340690 7.195931 14.604131 13 C 3.609881 2.432701 1.452894 4.911365 12.369104 14 C 4.481141 2.871822 2.438675 3.779773 11.382592 15 C 4.926714 3.738711 3.287642 3.586642 10.941906 16 C 5.550081 4.224191 4.206874 3.991306 11.060440 17 C 6.150434 5.186673 5.149459 4.761882 11.237342 18 C 6.428442 5.862137 5.524157 5.009373 11.059172 19 C 5.680430 5.366186 4.757041 4.977236 11.295839 20 C 4.769357 4.270376 3.539578 4.481131 11.391559 21 C 5.780532 4.333618 3.761856 2.408441 9.953788 22 C 7.085783 5.394744 5.047688 1.301468 8.877382 23 C 9.194191 7.255920 7.183802 2.306864 7.768660 24 C 9.301892 7.567632 7.257862 1.376944 6.866001 25 C 10.628921 8.981065 8.587006 2.459193 5.390256 26 C 11.807165 10.040019 9.744827 3.736945 4.831834 27 C 13.040870 11.342272 10.981970 4.876445 3.509251 28 C 13.214931 11.691960 11.193957 5.074487 2.595237 29 C 12.181809 10.805303 10.209594 4.228917 3.510462 30 C 10.855477 9.431918 8.869708 2.845386 4.833229 31 C 14.573414 13.098174 12.564613 6.476473 1.159791 32 H 2.150476 2.100290 3.131220 8.565070 16.164025 33 H 2.150119 3.228136 2.129111 7.343419 14.526558 34 H 5.853149 4.201920 4.460157 4.102075 11.177096 35 H 7.467715 6.944348 6.606672 5.430465 10.758997 36 H 6.030853 4.880480 4.037370 2.570284 9.725789 37 H 10.054606 8.034044 8.076847 3.349663 7.731539 38 H 11.850382 9.953027 9.787403 4.090936 5.633238 39 H 13.950843 12.179310 11.880601 5.838996 3.490920 40 H 12.497830 11.280314 10.588977 4.861903 3.493138 41 H 10.078885 8.807523 8.150664 2.478403 5.649737 42 H 3.933203 3.307506 2.068397 4.962382 12.159527 43 H 4.154974 2.793121 2.085035 5.130874 12.479351 11 12 13 14 15 11 C 0.000000 12 C 2.092157 0.000000 13 C 3.480992 2.537418 0.000000 14 C 4.057255 3.614917 1.517758 0.000000 15 C 4.662030 4.124691 2.691160 1.570680 0.000000 16 C 5.049700 5.043634 3.894447 2.590592 1.479808 17 C 5.782862 5.747657 4.992585 3.828014 2.451823 18 C 6.360018 5.892211 5.311072 4.373047 2.813283 19 C 5.837624 4.978866 4.516245 3.893485 2.433466 20 C 4.888985 3.912948 3.184986 2.686305 1.470031 21 C 5.479270 4.794442 2.598792 1.469543 1.584042 22 C 6.612157 6.178157 3.885782 2.621241 2.680531 23 C 8.507219 8.408628 6.088450 4.794683 4.887633 24 C 8.798057 8.382195 6.045977 4.836342 4.719537 25 C 10.197218 9.653527 7.328628 6.190762 5.947866 26 C 11.284958 10.870362 8.493525 7.334540 7.187532 27 C 12.576116 12.063385 9.702476 8.585474 8.354994 28 C 12.883699 12.173558 9.895938 8.853013 8.476679 29 C 11.951622 11.107630 8.922941 7.939286 7.462664 30 C 10.587687 9.804357 7.595597 6.570095 6.132466 31 C 14.279853 13.510296 11.257026 10.248046 9.831892 32 H 1.080203 3.136216 4.463174 4.873810 5.430829 33 H 3.150208 1.079563 2.876744 4.063644 4.431573 34 H 5.116940 5.456676 4.160552 2.759514 2.219742 35 H 7.420911 6.942988 6.348358 5.372669 3.805409 36 H 5.952780 4.892966 2.757004 2.178426 2.211831 37 H 9.280728 9.332504 7.031595 5.735942 5.864774 38 H 11.217751 10.982137 8.579950 7.388739 7.383736 39 H 13.428852 12.998978 10.608286 9.477517 9.304202 40 H 12.375979 11.388664 9.316564 8.419477 7.843616 41 H 9.910727 8.999245 6.899695 5.948121 5.403802 42 H 4.145440 2.666268 1.086398 2.176399 2.905380 43 H 3.904060 3.175189 1.093001 2.120648 3.560887 16 17 18 19 20 16 C 0.000000 17 C 1.346399 0.000000 18 C 2.412866 1.449183 0.000000 19 C 2.772654 2.381075 1.350117 0.000000 20 C 2.440517 2.730526 2.350615 1.335755 0.000000 21 C 2.639628 3.732616 4.054886 3.638281 2.644946 22 C 3.100815 4.135047 4.640635 4.577989 3.861021 23 C 4.748714 5.590548 6.309161 6.614984 6.126466 24 C 4.819447 5.536562 5.946626 6.131945 5.729628 25 C 6.056327 6.587553 6.803219 7.013476 6.773125 26 C 7.171272 7.702901 8.028485 8.334864 8.100401 27 C 8.360219 8.780051 8.970095 9.279195 9.146587 28 C 8.592786 8.894634 8.856741 9.087427 9.061592 29 C 7.696671 7.958008 7.771240 7.899633 7.904252 30 C 6.388277 6.754510 6.668366 6.773101 6.673060 31 C 9.949601 10.175215 10.051698 10.286526 10.334623 32 H 5.578498 6.238017 6.942814 6.575184 5.731862 33 H 5.522817 6.137544 6.035471 4.945716 3.930629 34 H 1.082034 2.111733 3.398041 3.854521 3.429475 35 H 3.307181 2.186105 1.088457 2.159849 3.326936 36 H 3.478973 4.385718 4.370512 3.695247 2.711676 37 H 5.577226 6.363937 7.170094 7.581705 7.136640 38 H 7.269946 7.892119 8.399006 8.758015 8.443327 39 H 9.244598 9.674358 9.935628 10.295123 10.154445 40 H 8.157197 8.315625 7.942192 7.995411 8.094838 41 H 5.797285 6.124604 5.883862 5.863742 5.783336 42 H 4.304752 5.247013 5.269379 4.266093 2.962125 43 H 4.680917 5.880298 6.294737 5.549959 4.219309 21 22 23 24 25 21 C 0.000000 22 C 1.477153 0.000000 23 C 3.889246 2.423875 0.000000 24 C 3.612190 2.217251 1.367359 0.000000 25 C 4.863769 3.588606 2.539930 1.475897 0.000000 26 C 6.093500 4.721504 3.029758 2.508581 1.400429 27 C 7.278759 5.973957 4.411036 3.779784 2.421913 28 C 7.450189 6.309385 5.210520 4.270784 2.795020 29 C 6.490091 5.520761 4.950572 3.765075 2.421810 30 C 5.130562 4.135885 3.768304 2.485931 1.399889 31 C 8.828364 7.727489 6.621909 5.706215 4.230465 32 H 6.304976 7.325805 9.050349 9.461565 10.889516 33 H 5.010979 6.462664 8.797742 8.609904 9.786113 34 H 2.962570 3.079917 4.316054 4.690202 6.019573 35 H 4.885562 5.277311 6.696183 6.245438 6.910505 36 H 1.085143 2.128388 4.478821 3.909776 4.946436 37 H 4.932024 3.482960 1.080076 2.210875 2.943507 38 H 6.288644 4.841022 2.738705 2.738053 2.162304 39 H 8.220195 6.865900 5.072834 4.653786 3.404691 40 H 6.950824 6.156487 5.889952 4.632647 3.404650 41 H 4.480478 3.741651 4.033844 2.677736 2.146991 42 H 2.758372 4.154020 6.488018 6.216868 7.367266 43 H 3.076812 4.111409 6.090104 6.144397 7.429978 26 27 28 29 30 26 C 0.000000 27 C 1.385499 0.000000 28 C 2.408199 1.399635 0.000000 29 C 2.787589 2.425000 1.399015 0.000000 30 C 2.412719 2.787793 2.408279 1.386057 0.000000 31 C 3.720289 2.454083 1.435446 2.454698 3.721193 32 H 11.919411 13.236861 13.612971 12.730839 11.357116 33 H 11.056833 12.181254 12.176298 11.041173 9.793309 34 H 6.990277 8.252224 8.658520 7.906386 6.579300 35 H 8.089259 8.909497 8.703690 7.627994 6.657870 36 H 6.250212 7.318792 7.318939 6.247382 4.960156 37 H 2.923914 4.254137 5.283871 5.303712 4.304042 38 H 1.084356 2.131402 3.384877 3.871783 3.401476 39 H 2.147077 1.083965 2.156788 3.406798 3.871741 40 H 3.871655 3.406926 2.156191 1.084074 2.147689 41 H 3.391951 3.871096 3.392890 2.145205 1.083341 42 H 8.609909 9.730006 9.774200 8.704819 7.438265 43 H 8.498958 9.723549 10.003560 9.119281 7.804262 31 32 33 34 35 31 C 0.000000 32 H 15.022074 0.000000 33 H 13.465055 4.165620 0.000000 34 H 10.046719 5.512303 6.079426 0.000000 35 H 9.808823 7.970361 7.032317 4.190594 0.000000 36 H 8.636649 6.876035 4.876313 3.972015 5.134114 37 H 6.623882 9.745228 9.775797 5.018215 7.497426 38 H 4.583468 11.782914 11.262615 6.929056 8.530664 39 H 2.674934 14.052413 13.153498 9.056191 9.862461 40 H 2.676019 13.196878 11.227958 8.489929 7.722056 41 H 4.597152 10.724837 8.921432 6.142396 5.904659 42 H 11.081825 5.194617 2.573166 4.781401 6.252562 43 H 11.366318 4.810910 3.530144 4.758659 7.315559 36 37 38 39 40 36 H 0.000000 37 H 5.551284 0.000000 38 H 6.588958 2.281063 0.000000 39 H 8.308908 4.708384 2.454777 0.000000 40 H 6.577727 6.321367 4.955819 4.301701 0.000000 41 H 4.180354 4.774917 4.295211 4.955047 2.476677 42 H 2.493518 7.494856 8.824144 10.685838 8.982394 43 H 3.218099 6.969078 8.504725 10.575859 9.574918 41 42 43 41 H 0.000000 42 H 6.643196 0.000000 43 H 7.203980 1.776959 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3249900 0.0642609 0.0618947 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.0073022674 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2862.9731812206 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ 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-94797.chk" B after Tr= -0.000026 0.000009 -0.000007 Rot= 1.000000 -0.000000 -0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36561243. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 228. Iteration 1 A*A^-1 deviation from orthogonality is 2.08D-15 for 2474 1752. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 228. Iteration 1 A^-1*A deviation from orthogonality is 2.24D-15 for 2500 1753. Error on total polarization charges = 0.00838 SCF Done: E(RwB97XD) = -1754.31092692 A.U. after 4 cycles NFock= 4 Conv=0.56D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001741 -0.000000362 0.000000171 2 9 -0.000000144 -0.000002429 -0.000000141 3 9 -0.000001442 0.000001079 -0.000000017 4 8 0.000001491 0.000000586 0.000000209 5 1 0.000001625 0.000000629 0.000000112 6 7 0.000000243 0.000001845 0.000000137 7 7 0.000001486 0.000001282 0.000000154 8 7 0.000000284 0.000001839 0.000000169 9 7 -0.000000017 0.000000006 -0.000000031 10 7 -0.000001700 -0.000001407 -0.000000293 11 6 0.000001055 0.000001402 0.000000161 12 6 0.000000160 0.000001899 0.000000177 13 6 0.000000430 0.000001826 0.000000150 14 6 0.000000459 0.000000558 0.000000039 15 6 -0.000000050 0.000000333 0.000000055 16 6 0.000000072 -0.000000903 -0.000000032 17 6 -0.000000563 -0.000001544 -0.000000134 18 6 -0.000001392 -0.000001408 -0.000000222 19 6 -0.000001699 -0.000000545 -0.000000171 20 6 -0.000001178 0.000000311 -0.000000166 21 6 -0.000000025 0.000000680 -0.000000035 22 6 0.000000504 0.000000119 0.000000107 23 6 0.000001366 -0.000000623 0.000000047 24 6 0.000000493 -0.000000481 0.000000010 25 6 0.000000045 -0.000000627 -0.000000029 26 6 0.000000651 -0.000000958 -0.000000019 27 6 0.000000121 -0.000001114 -0.000000077 28 6 -0.000000883 -0.000001081 -0.000000192 29 6 -0.000001348 -0.000000737 -0.000000147 30 6 -0.000000954 -0.000000568 -0.000000133 31 6 -0.000001128 -0.000001222 -0.000000010 32 1 0.000001612 0.000001072 0.000000167 33 1 -0.000000689 0.000002469 0.000000100 34 1 0.000000821 -0.000001067 0.000000014 35 1 -0.000001951 -0.000001914 -0.000000262 36 1 -0.000000524 0.000001106 0.000000055 37 1 0.000001886 -0.000001040 0.000000094 38 1 0.000001344 -0.000001097 0.000000019 39 1 0.000000552 -0.000001414 -0.000000034 40 1 -0.000002108 -0.000000604 -0.000000193 41 1 -0.000001290 -0.000000271 -0.000000126 42 1 -0.000000322 0.000002103 0.000000094 43 1 0.000000964 0.000002273 0.000000221 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002469 RMS 0.000000966 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000176 RMS 0.000000047 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= 1.55D-11 DEPred=-1.41D-11 R=-1.10D+00 Trust test=-1.10D+00 RLast= 9.19D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 0 0 0 -1 -1 -1 0 -1 ITU= -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 ITU= -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 0 0 -1 ITU= -1 0 -1 -1 0 -1 0 0 0 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 ITU= -1 -1 0 0 0 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 -1 0 0 Eigenvalues --- 0.00221 0.00268 0.00364 0.00982 0.01164 Eigenvalues --- 0.01276 0.01558 0.01590 0.01688 0.01818 Eigenvalues --- 0.01867 0.01975 0.01990 0.02057 0.02102 Eigenvalues --- 0.02117 0.02144 0.02158 0.02165 0.02198 Eigenvalues --- 0.02212 0.02226 0.02257 0.02274 0.02391 Eigenvalues --- 0.02466 0.02530 0.02553 0.02601 0.02808 Eigenvalues --- 0.03241 0.03550 0.05079 0.05411 0.05500 Eigenvalues --- 0.05827 0.06322 0.06630 0.07126 0.07309 Eigenvalues --- 0.07927 0.08263 0.09242 0.10426 0.12347 Eigenvalues --- 0.13162 0.15153 0.15855 0.15914 0.15969 Eigenvalues --- 0.15994 0.16002 0.16010 0.16038 0.16131 Eigenvalues --- 0.16734 0.17801 0.19288 0.20636 0.20838 Eigenvalues --- 0.22017 0.22683 0.22863 0.22987 0.23846 Eigenvalues --- 0.24036 0.24290 0.24661 0.24779 0.25018 Eigenvalues --- 0.25125 0.25535 0.25858 0.26033 0.28261 Eigenvalues --- 0.29539 0.30095 0.30459 0.30981 0.32474 Eigenvalues --- 0.33237 0.34041 0.34414 0.34843 0.35014 Eigenvalues --- 0.35158 0.35204 0.35291 0.35391 0.35418 Eigenvalues --- 0.35447 0.35474 0.35625 0.35705 0.35792 Eigenvalues --- 0.36005 0.36223 0.36906 0.40672 0.42211 Eigenvalues --- 0.42425 0.42616 0.44231 0.45842 0.46643 Eigenvalues --- 0.46832 0.47933 0.48364 0.49100 0.50498 Eigenvalues --- 0.51287 0.51421 0.52036 0.52742 0.53523 Eigenvalues --- 0.55032 0.56215 0.56862 0.58200 0.61259 Eigenvalues --- 0.64732 0.68179 1.28582 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 171 170 169 168 167 166 165 164 163 162 RFO step: Lambda=-4.50684919D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.21486845D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003946 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29304 0.00000 0.00000 0.00000 0.00000 3.29304 R2 3.24018 -0.00000 0.00000 0.00000 0.00000 3.24018 R3 2.53678 -0.00000 0.00000 0.00000 0.00000 2.53678 R4 2.55221 -0.00000 0.00000 0.00000 0.00000 2.55221 R5 1.84800 0.00000 0.00000 0.00000 0.00000 1.84800 R6 2.60080 -0.00000 0.00000 -0.00000 -0.00000 2.60080 R7 2.55997 -0.00000 0.00000 -0.00000 -0.00000 2.55997 R8 2.49910 0.00000 0.00000 0.00000 0.00000 2.49910 R9 2.55995 -0.00000 0.00000 -0.00000 -0.00000 2.55995 R10 2.49648 -0.00000 0.00000 0.00000 0.00000 2.49648 R11 2.53354 -0.00000 0.00000 -0.00000 -0.00000 2.53354 R12 2.74557 -0.00000 0.00000 -0.00000 -0.00000 2.74557 R13 2.45942 -0.00000 0.00000 -0.00000 -0.00000 2.45942 R14 2.60205 0.00000 0.00000 0.00000 0.00000 2.60205 R15 2.19169 -0.00000 0.00000 -0.00000 -0.00000 2.19169 R16 2.04129 0.00000 0.00000 0.00000 0.00000 2.04129 R17 2.04008 0.00000 0.00000 0.00000 0.00000 2.04008 R18 2.86815 0.00000 0.00000 0.00000 0.00000 2.86815 R19 2.05300 -0.00000 0.00000 0.00000 0.00000 2.05300 R20 2.06547 0.00000 0.00000 0.00000 0.00000 2.06547 R21 2.96816 0.00000 0.00000 0.00000 0.00000 2.96816 R22 2.77703 0.00000 0.00000 -0.00000 -0.00000 2.77703 R23 2.79643 0.00000 0.00000 0.00000 0.00000 2.79643 R24 2.77796 0.00000 0.00000 0.00000 0.00000 2.77796 R25 2.99341 -0.00000 0.00000 -0.00000 -0.00000 2.99340 R26 2.54433 0.00000 0.00000 0.00000 0.00000 2.54433 R27 2.04475 0.00000 0.00000 0.00000 0.00000 2.04475 R28 2.73856 0.00000 0.00000 -0.00000 -0.00000 2.73856 R29 2.55135 -0.00000 0.00000 0.00000 0.00000 2.55135 R30 2.05689 0.00000 0.00000 0.00000 0.00000 2.05689 R31 2.52421 -0.00000 0.00000 -0.00000 -0.00000 2.52421 R32 2.79141 0.00000 0.00000 0.00000 0.00000 2.79141 R33 2.05062 0.00000 0.00000 0.00000 0.00000 2.05062 R34 2.58393 -0.00000 0.00000 -0.00000 -0.00000 2.58393 R35 2.04105 0.00000 0.00000 0.00000 0.00000 2.04105 R36 2.78904 -0.00000 0.00000 -0.00000 -0.00000 2.78904 R37 2.64643 -0.00000 0.00000 -0.00000 -0.00000 2.64643 R38 2.64541 -0.00000 0.00000 -0.00000 -0.00000 2.64541 R39 2.61821 0.00000 0.00000 0.00000 0.00000 2.61821 R40 2.04914 0.00000 0.00000 0.00000 0.00000 2.04914 R41 2.64493 -0.00000 0.00000 -0.00000 -0.00000 2.64493 R42 2.04840 0.00000 0.00000 0.00000 0.00000 2.04840 R43 2.64376 0.00000 0.00000 0.00000 0.00000 2.64376 R44 2.71260 0.00000 0.00000 0.00000 0.00000 2.71260 R45 2.61927 0.00000 0.00000 0.00000 0.00000 2.61927 R46 2.04860 0.00000 0.00000 0.00000 0.00000 2.04860 R47 2.04722 0.00000 0.00000 0.00000 0.00000 2.04722 A1 1.55382 -0.00000 0.00000 -0.00000 -0.00000 1.55382 A2 1.86579 -0.00000 0.00000 0.00000 0.00000 1.86579 A3 1.79398 0.00000 0.00000 0.00000 0.00000 1.79398 A4 1.79334 0.00000 0.00000 0.00000 0.00000 1.79334 A5 1.90975 -0.00000 0.00000 -0.00000 -0.00000 1.90975 A6 2.09552 0.00000 0.00000 0.00000 0.00000 2.09552 A7 2.27767 -0.00000 0.00000 -0.00000 -0.00000 2.27767 A8 1.94989 -0.00000 0.00000 -0.00000 -0.00000 1.94989 A9 2.00092 -0.00000 0.00000 -0.00000 -0.00000 2.00092 A10 2.15845 0.00000 0.00000 -0.00000 -0.00000 2.15845 A11 2.12382 0.00000 0.00000 0.00000 0.00000 2.12382 A12 1.92676 0.00000 0.00000 0.00000 0.00000 1.92676 A13 2.21229 -0.00000 0.00000 -0.00000 -0.00000 2.21229 A14 2.14413 -0.00000 0.00000 0.00000 0.00000 2.14413 A15 1.92572 -0.00000 0.00000 0.00000 0.00000 1.92572 A16 1.88882 0.00000 0.00000 -0.00000 -0.00000 1.88882 A17 1.90501 0.00000 0.00000 0.00000 0.00000 1.90501 A18 1.96050 0.00000 0.00000 -0.00000 -0.00000 1.96050 A19 1.87661 0.00000 0.00000 0.00000 0.00000 1.87661 A20 1.90664 -0.00000 0.00000 0.00000 0.00000 1.90664 A21 1.97503 -0.00000 0.00000 0.00000 0.00000 1.97503 A22 2.00789 0.00000 0.00000 0.00000 0.00000 2.00789 A23 2.00664 -0.00000 0.00000 0.00000 0.00000 2.00664 A24 2.11579 -0.00000 0.00000 -0.00000 -0.00000 2.11579 A25 2.11004 0.00000 0.00000 -0.00000 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2.10200 A63 2.07341 0.00000 0.00000 0.00000 0.00000 2.07341 A64 2.08894 0.00000 0.00000 0.00000 0.00000 2.08894 A65 2.09960 0.00000 0.00000 0.00000 0.00000 2.09960 A66 2.09463 -0.00000 0.00000 -0.00000 -0.00000 2.09463 A67 2.09625 -0.00000 0.00000 0.00000 0.00000 2.09625 A68 2.09265 0.00000 0.00000 -0.00000 -0.00000 2.09265 A69 2.09428 -0.00000 0.00000 0.00000 0.00000 2.09428 A70 2.08913 0.00000 0.00000 -0.00000 -0.00000 2.08913 A71 2.09442 -0.00000 0.00000 -0.00000 -0.00000 2.09442 A72 2.09963 0.00000 0.00000 0.00000 0.00000 2.09963 A73 2.10754 -0.00000 0.00000 -0.00000 -0.00000 2.10754 A74 2.07912 0.00000 0.00000 -0.00000 -0.00000 2.07912 A75 2.09653 0.00000 0.00000 0.00000 0.00000 2.09653 A76 3.14130 0.00000 0.00000 -0.00000 -0.00000 3.14130 A77 3.14161 -0.00000 0.00000 -0.00000 -0.00000 3.14160 D1 0.00755 0.00000 0.00000 0.00000 0.00000 0.00755 D2 3.13403 0.00000 0.00000 -0.00000 -0.00000 3.13403 D3 -0.00857 -0.00000 0.00000 -0.00000 -0.00000 -0.00857 D4 3.12223 -0.00000 0.00000 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0.00000 0.00000 -0.22433 D60 -2.56578 0.00000 0.00000 0.00000 0.00000 -2.56578 D61 2.28270 0.00000 0.00000 0.00000 0.00000 2.28271 D62 -0.05874 0.00000 0.00000 0.00000 0.00000 -0.05874 D63 3.13203 0.00000 0.00000 0.00000 0.00000 3.13203 D64 -0.20394 0.00000 0.00000 -0.00000 -0.00000 -0.20394 D65 -0.02665 0.00000 0.00000 -0.00000 -0.00000 -0.02665 D66 2.92057 0.00000 0.00000 -0.00000 -0.00000 2.92057 D67 -2.83768 -0.00000 0.00000 -0.00000 -0.00000 -2.83769 D68 0.48450 -0.00000 0.00000 -0.00000 -0.00000 0.48450 D69 0.49456 -0.00000 0.00000 -0.00000 -0.00000 0.49456 D70 -2.46644 -0.00000 0.00000 -0.00000 -0.00000 -2.46644 D71 -0.25981 -0.00000 0.00000 0.00000 0.00000 -0.25981 D72 2.68904 -0.00000 0.00000 -0.00000 -0.00000 2.68904 D73 2.77082 0.00000 0.00000 0.00000 0.00000 2.77082 D74 -0.25483 0.00000 0.00000 0.00000 0.00000 -0.25482 D75 -0.06916 0.00000 0.00000 0.00004 0.00004 -0.06913 D76 3.05650 0.00000 0.00000 0.00004 0.00004 3.05654 D77 1.26321 0.00000 0.00000 0.00004 0.00004 1.26325 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-0.00000 -0.00000 3.13573 D97 -0.00477 -0.00000 0.00000 -0.00000 -0.00000 -0.00478 D98 -3.14010 -0.00000 0.00000 -0.00000 -0.00000 -3.14010 D99 3.12451 0.00000 0.00000 -0.00000 -0.00000 3.12451 D100 -0.01082 0.00000 0.00000 -0.00000 -0.00000 -0.01082 D101 -0.00135 0.00000 0.00000 0.00000 0.00000 -0.00135 D102 -3.13954 -0.00000 0.00000 0.00000 0.00000 -3.13954 D103 3.13399 0.00000 0.00000 -0.00000 -0.00000 3.13399 D104 -0.00420 -0.00000 0.00000 -0.00000 -0.00000 -0.00420 D105 0.00328 0.00000 0.00000 0.00000 0.00000 0.00328 D106 -3.14003 -0.00000 0.00000 0.00000 0.00000 -3.14003 D107 3.14146 0.00000 0.00000 0.00000 0.00000 3.14146 D108 -0.00185 -0.00000 0.00000 -0.00000 -0.00000 -0.00185 D109 0.00090 -0.00000 0.00000 -0.00000 -0.00000 0.00090 D110 3.14146 -0.00000 0.00000 0.00000 0.00000 3.14146 D111 -3.13897 0.00000 0.00000 -0.00000 -0.00000 -3.13897 D112 0.00159 0.00000 0.00000 0.00000 0.00000 0.00159 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000170 0.000006 NO RMS Displacement 0.000039 0.000004 NO Predicted change in Energy=-1.639891D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.698646 5.255609 7.297036 2 9 0 -1.098346 8.020873 3.889243 3 9 0 3.916399 9.708277 4.006345 4 8 0 3.114786 5.639113 4.848442 5 1 0 3.293422 5.419490 3.912399 6 7 0 5.245564 7.458532 0.932350 7 7 0 4.379164 6.034005 2.446609 8 7 0 4.970319 7.082084 3.068855 9 7 0 2.057549 7.509881 8.469822 10 7 0 -0.507714 9.397698 15.390477 11 6 0 4.568126 6.309408 1.168446 12 6 0 5.475830 7.918191 2.150796 13 6 0 4.955345 7.170359 4.518988 14 6 0 3.553389 6.928329 5.047695 15 6 0 2.441480 8.032683 4.942338 16 6 0 1.081357 7.560695 4.600105 17 6 0 0.136002 8.437685 4.212828 18 6 0 0.376379 9.857404 4.376372 19 6 0 1.664959 10.258637 4.339094 20 6 0 2.680460 9.398548 4.454185 21 6 0 3.101084 7.551027 6.299584 22 6 0 2.320468 6.882257 7.360417 23 6 0 1.044225 5.475809 8.866496 24 6 0 1.333876 6.725483 9.339876 25 6 0 0.939465 7.282817 10.648345 26 6 0 0.403383 6.470796 11.655538 27 6 0 0.027330 7.009768 12.875252 28 6 0 0.189745 8.380489 13.107038 29 6 0 0.730873 9.201246 12.111658 30 6 0 1.101384 8.651350 10.894493 31 6 0 -0.195977 8.943285 14.369965 32 1 0 4.204410 5.657432 0.387757 33 1 0 5.989661 8.831475 2.410307 34 1 0 0.851256 6.506415 4.679758 35 1 0 -0.454235 10.488463 4.687149 36 1 0 3.741223 8.326382 6.707728 37 1 0 0.481645 4.685467 9.341289 38 1 0 0.286143 5.404485 11.497224 39 1 0 -0.385538 6.374025 13.650075 40 1 0 0.857260 10.262454 12.293534 41 1 0 1.520984 9.280572 10.118836 42 1 0 5.341386 8.145042 4.803991 43 1 0 5.601835 6.391959 4.932263 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.204124 0.000000 3 F 5.964337 5.292326 0.000000 4 O 2.854495 4.933896 4.231997 0.000000 5 H 3.745122 5.104445 4.334815 0.977917 0.000000 6 N 7.612012 7.021726 4.034536 4.815212 4.104783 7 N 5.596224 6.002662 4.018358 2.742880 1.924839 8 N 5.649546 6.195406 2.981027 2.948236 2.507543 9 N 2.566316 5.585920 5.311393 4.210928 5.164032 10 N 9.355678 11.598401 12.217516 11.763672 12.728749 11 C 6.848651 6.514657 4.475570 4.012961 3.153744 12 C 6.916665 6.800921 3.013187 4.248061 3.756283 13 C 4.689340 6.145497 2.789845 2.416797 2.489073 14 C 3.361190 4.916737 2.990701 1.376282 1.906063 15 C 3.715985 3.693172 2.420554 2.488239 2.935193 16 C 3.601097 2.338417 3.605845 2.808733 3.154510 17 C 4.698915 1.342407 3.993549 4.136322 4.378248 18 C 5.608492 2.405194 3.562429 5.051307 5.330994 19 C 5.812129 3.584105 2.341495 4.868412 5.123603 20 C 5.119541 4.061591 1.350569 3.804921 4.062285 21 C 2.868917 4.864742 3.252292 2.400295 3.206103 22 C 1.742603 5.003377 4.667245 2.913137 3.869775 23 C 1.714631 5.986736 7.055794 4.523124 5.441060 24 C 2.542986 6.107630 6.634232 4.952254 5.916329 25 C 3.989636 7.098089 7.672102 6.408796 7.374692 26 C 4.706477 8.060600 9.018465 7.374277 8.331493 27 C 6.081682 9.112510 10.053075 8.708660 9.671043 28 C 6.767406 9.314304 9.923386 9.180164 10.146020 29 C 6.299620 8.505730 8.723574 8.433631 9.385957 30 C 4.982918 7.369522 7.515849 7.048553 7.999975 31 C 8.198468 10.559861 11.175932 10.608398 11.573838 32 H 7.360602 6.779785 5.439346 4.591876 3.648235 33 H 7.421574 7.285889 2.759445 4.939695 4.600830 34 H 3.022041 2.592190 4.483359 2.429863 2.781082 35 H 6.231305 2.672178 4.491618 6.023299 6.351352 36 H 3.734843 5.608799 3.039373 3.327278 4.057636 37 H 2.446451 6.583777 8.092451 5.294199 6.157737 38 H 4.433837 8.163558 9.370947 7.229286 8.159260 39 H 6.779069 9.924417 11.073636 9.500585 10.453144 40 H 7.123301 8.915223 8.851155 9.049923 9.981614 41 H 4.918785 6.874269 6.579019 6.601324 7.521261 42 H 5.275760 6.505562 2.260648 3.352521 3.523880 43 H 4.703013 6.973785 3.833533 2.599849 2.704550 6 7 8 9 10 6 N 0.000000 7 N 2.252311 0.000000 8 N 2.186807 1.354668 0.000000 9 N 8.184104 6.621722 6.151234 0.000000 10 N 15.681135 14.238670 13.681859 7.618392 0.000000 11 C 1.354677 1.321081 2.090537 7.813720 15.413236 12 C 1.322467 2.200077 1.340690 7.195933 14.604140 13 C 3.609881 2.432702 1.452894 4.911373 12.369128 14 C 4.481142 2.871823 2.438676 3.779774 11.382595 15 C 4.926717 3.738716 3.287644 3.586624 10.941875 16 C 5.550089 4.224199 4.206878 3.991271 11.060373 17 C 6.150439 5.186678 5.149461 4.761845 11.237252 18 C 6.428440 5.862137 5.524155 5.009345 11.059089 19 C 5.680424 5.366183 4.757037 4.977219 11.295787 20 C 4.769354 4.270375 3.539576 4.481119 11.391530 21 C 5.780531 4.333619 3.761855 2.408442 9.953791 22 C 7.085783 5.394744 5.047687 1.301467 8.877383 23 C 9.194189 7.255918 7.183799 2.306864 7.768659 24 C 9.301890 7.567632 7.257864 1.376944 6.866000 25 C 10.628919 8.981065 8.587010 2.459193 5.390256 26 C 11.807163 10.040020 9.744830 3.736944 4.831834 27 C 13.040869 11.342273 10.981976 4.876445 3.509251 28 C 13.214929 11.691962 11.193966 5.074488 2.595237 29 C 12.181806 10.805305 10.209605 4.228918 3.510462 30 C 10.855475 9.431918 8.869716 2.845388 4.833229 31 C 14.573412 13.098177 12.564624 6.476474 1.159791 32 H 2.150476 2.100290 3.131220 8.565066 16.164013 33 H 2.150119 3.228136 2.129111 7.343422 14.526573 34 H 5.853164 4.201935 4.460166 4.102033 11.177023 35 H 7.467711 6.944348 6.606670 5.430436 10.758897 36 H 6.030853 4.880481 4.037369 2.570294 9.725807 37 H 10.054604 8.034041 8.076843 3.349663 7.731535 38 H 11.850381 9.953027 9.787402 4.090933 5.633239 39 H 13.950842 12.179312 11.880605 5.838995 3.490920 40 H 12.497827 11.280315 10.588990 4.861905 3.493138 41 H 10.078881 8.807523 8.150675 2.478406 5.649737 42 H 3.933202 3.307506 2.068397 4.962391 12.159556 43 H 4.154973 2.793122 2.085035 5.130891 12.479395 11 12 13 14 15 11 C 0.000000 12 C 2.092157 0.000000 13 C 3.480992 2.537418 0.000000 14 C 4.057256 3.614918 1.517758 0.000000 15 C 4.662034 4.124693 2.691161 1.570681 0.000000 16 C 5.049709 5.043641 3.894448 2.590592 1.479808 17 C 5.782866 5.747661 4.992586 3.828014 2.451823 18 C 6.360016 5.892210 5.311071 4.373048 2.813284 19 C 5.837619 4.978862 4.516244 3.893486 2.433466 20 C 4.888982 3.912947 3.184985 2.686306 1.470031 21 C 5.479270 4.794441 2.598791 1.469543 1.584041 22 C 6.612157 6.178157 3.885782 2.621240 2.680528 23 C 8.507217 8.408625 6.088447 4.794680 4.887632 24 C 8.798054 8.382196 6.045983 4.836342 4.719524 25 C 10.197215 9.653530 7.328640 6.190763 5.947846 26 C 11.284956 10.870363 8.493533 7.334539 7.187516 27 C 12.576114 12.063389 9.702488 8.585474 8.354975 28 C 12.883694 12.173564 9.895957 8.853016 8.476651 29 C 11.951616 11.107638 8.922965 7.939289 7.462631 30 C 10.587681 9.804364 7.595619 6.570097 6.132435 31 C 14.279849 13.510304 11.257048 10.248049 9.831863 32 H 1.080203 3.136216 4.463174 4.873811 5.430833 33 H 3.150208 1.079563 2.876744 4.063644 4.431573 34 H 5.116956 5.456688 4.160555 2.759513 2.219742 35 H 7.420909 6.942986 6.348358 5.372672 3.805410 36 H 5.952780 4.892965 2.757002 2.178426 2.211831 37 H 9.280725 9.332501 7.031590 5.735938 5.864774 38 H 11.217750 10.982135 8.579950 7.388736 7.383728 39 H 13.428850 12.998981 10.608295 9.477518 9.304185 40 H 12.375972 11.388674 9.316594 8.419482 7.843578 41 H 9.910720 8.999253 6.899720 5.948125 5.403765 42 H 4.145440 2.666268 1.086398 2.176399 2.905378 43 H 3.904060 3.175188 1.093001 2.120648 3.560888 16 17 18 19 20 16 C 0.000000 17 C 1.346399 0.000000 18 C 2.412866 1.449183 0.000000 19 C 2.772654 2.381075 1.350117 0.000000 20 C 2.440518 2.730526 2.350615 1.335755 0.000000 21 C 2.639625 3.732616 4.054890 3.638286 2.644949 22 C 3.100805 4.135041 4.640636 4.577993 3.861023 23 C 4.748707 5.590546 6.309168 6.614992 6.126470 24 C 4.819417 5.536530 5.946604 6.131934 5.729620 25 C 6.056282 6.587500 6.803176 7.013451 6.773109 26 C 7.171239 7.702862 8.028456 8.334847 8.100389 27 C 8.360176 8.779997 8.970051 9.279169 9.146570 28 C 8.592726 8.894557 8.856672 9.087384 9.061566 29 C 7.696601 7.957915 7.771155 7.899579 7.904221 30 C 6.388212 6.754426 6.668290 6.773053 6.673032 31 C 9.949538 10.175130 10.051622 10.286477 10.334595 32 H 5.578508 6.238022 6.942812 6.575178 5.731859 33 H 5.522821 6.137547 6.035469 4.945711 3.930626 34 H 1.082034 2.111733 3.398041 3.854522 3.429476 35 H 3.307181 2.186105 1.088457 2.159849 3.326936 36 H 3.478971 4.385719 4.370518 3.695255 2.711681 37 H 5.577223 6.363939 7.170106 7.581716 7.136645 38 H 7.269928 7.892102 8.398998 8.758011 8.443323 39 H 9.244562 9.674313 9.935593 10.295102 10.154432 40 H 8.157118 8.315516 7.942088 7.995343 8.094800 41 H 5.797210 6.124506 5.883770 5.863682 5.783302 42 H 4.304751 5.247012 5.269377 4.266090 2.962123 43 H 4.680918 5.880298 6.294737 5.549958 4.219309 21 22 23 24 25 21 C 0.000000 22 C 1.477153 0.000000 23 C 3.889246 2.423874 0.000000 24 C 3.612191 2.217251 1.367359 0.000000 25 C 4.863770 3.588605 2.539929 1.475897 0.000000 26 C 6.093500 4.721502 3.029758 2.508580 1.400429 27 C 7.278759 5.973956 4.411035 3.779784 2.421913 28 C 7.450191 6.309385 5.210518 4.270784 2.795020 29 C 6.490095 5.520762 4.950570 3.765075 2.421810 30 C 5.130566 4.135886 3.768302 2.485931 1.399889 31 C 8.828366 7.727490 6.621908 5.706215 4.230465 32 H 6.304977 7.325805 9.050347 9.461561 10.889509 33 H 5.010978 6.462664 8.797739 8.609905 9.786118 34 H 2.962563 3.079899 4.316035 4.690162 6.019520 35 H 4.885568 5.277315 6.696195 6.245417 6.910457 36 H 1.085143 2.128390 4.478822 3.909783 4.946447 37 H 4.932024 3.482960 1.080076 2.210874 2.943505 38 H 6.288641 4.841019 2.738705 2.738052 2.162304 39 H 8.220194 6.865899 5.072834 4.653786 3.404691 40 H 6.950829 6.156489 5.889950 4.632648 3.404650 41 H 4.480484 3.741653 4.033842 2.677736 2.146991 42 H 2.758369 4.154020 6.488015 6.216875 7.367280 43 H 3.076810 4.111410 6.090101 6.144409 7.430001 26 27 28 29 30 26 C 0.000000 27 C 1.385499 0.000000 28 C 2.408199 1.399635 0.000000 29 C 2.787589 2.425000 1.399015 0.000000 30 C 2.412719 2.787793 2.408279 1.386057 0.000000 31 C 3.720289 2.454083 1.435446 2.454699 3.721193 32 H 11.919407 13.236856 13.612961 12.730826 11.357105 33 H 11.056836 12.181260 12.176308 11.041186 9.793320 34 H 6.990234 8.252172 8.658453 7.906311 6.579229 35 H 8.089228 8.909447 8.703608 7.627892 6.657781 36 H 6.250217 7.318800 7.318955 6.247404 4.960178 37 H 2.923914 4.254136 5.283868 5.303708 4.304039 38 H 1.084356 2.131403 3.384877 3.871783 3.401476 39 H 2.147077 1.083965 2.156788 3.406798 3.871741 40 H 3.871655 3.406926 2.156191 1.084074 2.147689 41 H 3.391951 3.871096 3.392890 2.145205 1.083341 42 H 8.609917 9.730020 9.774223 8.704848 7.438291 43 H 8.498974 9.723573 10.003596 9.119324 7.804300 31 32 33 34 35 31 C 0.000000 32 H 15.022063 0.000000 33 H 13.465068 4.165620 0.000000 34 H 10.046649 5.512321 6.079435 0.000000 35 H 9.808730 7.970359 7.032313 4.190593 0.000000 36 H 8.636666 6.876036 4.876312 3.972009 5.134122 37 H 6.623879 9.745226 9.775793 5.018201 7.497443 38 H 4.583469 11.782914 11.262613 6.929030 8.530657 39 H 2.674934 14.052410 13.153502 9.056146 9.862422 40 H 2.676019 13.196862 11.227975 8.489845 7.721929 41 H 4.597153 10.724823 8.921446 6.142317 5.904550 42 H 11.081851 5.194617 2.573165 4.781401 6.252560 43 H 11.366359 4.810911 3.530143 4.758662 7.315560 36 37 38 39 40 36 H 0.000000 37 H 5.551284 0.000000 38 H 6.588956 2.281067 0.000000 39 H 8.308913 4.708384 2.454777 0.000000 40 H 6.577754 6.321363 4.955820 4.301701 0.000000 41 H 4.180383 4.774914 4.295211 4.955047 2.476678 42 H 2.493515 7.494852 8.824143 10.685848 8.982431 43 H 3.218096 6.969072 8.504728 10.575879 9.574969 41 42 43 41 H 0.000000 42 H 6.643228 0.000000 43 H 7.204025 1.776959 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3249916 0.0642612 0.0618947 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.0083458939 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2862.9742248251 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ 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-94797.chk" B after Tr= 0.000022 -0.000005 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= 36561243. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1807. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2863 1721. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1644. Iteration 1 A^-1*A deviation from orthogonality is 2.47D-15 for 3238 3114. Error on total polarization charges = 0.00838 SCF Done: E(RwB97XD) = -1754.31092692 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 0.000001475 -0.000000302 0.000000071 2 9 -0.000000165 -0.000002427 -0.000000149 3 9 -0.000001252 0.000001045 -0.000000083 4 8 0.000001407 0.000000556 0.000000063 5 1 0.000001643 0.000000648 0.000000227 6 7 0.000000448 0.000001818 0.000000130 7 7 0.000001059 0.000001356 0.000000205 8 7 0.000000748 0.000001660 0.000000090 9 7 -0.000000006 0.000000029 0.000000090 10 7 -0.000001538 -0.000001398 -0.000000130 11 6 0.000001186 0.000001290 0.000000171 12 6 -0.000000219 0.000002224 0.000000133 13 6 0.000000415 0.000001800 0.000000110 14 6 0.000000695 0.000001090 0.000000119 15 6 -0.000000359 -0.000000215 -0.000000096 16 6 0.000000173 -0.000000869 -0.000000052 17 6 -0.000000476 -0.000001539 -0.000000180 18 6 -0.000001535 -0.000001368 -0.000000148 19 6 -0.000001852 -0.000000428 -0.000000187 20 6 -0.000001108 0.000000194 0.000000045 21 6 0.000000016 0.000000617 0.000000105 22 6 0.000000492 0.000000125 0.000000003 23 6 0.000001395 -0.000000717 0.000000079 24 6 0.000000514 -0.000000416 0.000000001 25 6 0.000000059 -0.000000675 -0.000000041 26 6 0.000000525 -0.000001002 -0.000000001 27 6 0.000000152 -0.000001214 -0.000000044 28 6 -0.000000744 -0.000001010 -0.000000074 29 6 -0.000001328 -0.000000691 -0.000000137 30 6 -0.000000884 -0.000000487 -0.000000083 31 6 -0.000001411 -0.000001263 -0.000000339 32 1 0.000001638 0.000001063 0.000000208 33 1 -0.000000671 0.000002385 0.000000089 34 1 0.000000871 -0.000001008 -0.000000008 35 1 -0.000001892 -0.000001979 -0.000000278 36 1 -0.000000488 0.000001092 0.000000011 37 1 0.000001954 -0.000001030 0.000000076 38 1 0.000001307 -0.000001019 0.000000046 39 1 0.000000549 -0.000001408 -0.000000059 40 1 -0.000002065 -0.000000642 -0.000000198 41 1 -0.000001316 -0.000000283 -0.000000104 42 1 -0.000000285 0.000002088 0.000000118 43 1 0.000000874 0.000002308 0.000000199 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002427 RMS 0.000000963 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000180 RMS 0.000000047 Search for a local minimum. Step number 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= -6.82D-12 DEPred=-1.64D-11 R= 4.16D-01 Trust test= 4.16D-01 RLast= 1.01D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 0 0 0 -1 -1 -1 0 ITU= -1 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 ITU= 0 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 0 0 ITU= -1 -1 0 -1 -1 0 -1 0 0 0 0 -1 -1 0 -1 -1 0 -1 0 -1 ITU= -1 -1 -1 0 0 0 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 -1 0 Eigenvalues --- 0.00221 0.00268 0.00364 0.00982 0.01164 Eigenvalues --- 0.01276 0.01558 0.01590 0.01688 0.01818 Eigenvalues --- 0.01867 0.01975 0.01990 0.02057 0.02102 Eigenvalues --- 0.02117 0.02144 0.02158 0.02165 0.02198 Eigenvalues --- 0.02212 0.02226 0.02257 0.02274 0.02391 Eigenvalues --- 0.02466 0.02530 0.02553 0.02601 0.02808 Eigenvalues --- 0.03241 0.03550 0.05079 0.05411 0.05500 Eigenvalues --- 0.05827 0.06322 0.06630 0.07126 0.07309 Eigenvalues --- 0.07927 0.08263 0.09242 0.10426 0.12347 Eigenvalues --- 0.13162 0.15153 0.15855 0.15914 0.15969 Eigenvalues --- 0.15994 0.16002 0.16010 0.16038 0.16131 Eigenvalues --- 0.16734 0.17801 0.19288 0.20636 0.20838 Eigenvalues --- 0.22017 0.22683 0.22863 0.22987 0.23846 Eigenvalues --- 0.24036 0.24290 0.24661 0.24779 0.25018 Eigenvalues --- 0.25125 0.25535 0.25858 0.26033 0.28261 Eigenvalues --- 0.29539 0.30095 0.30459 0.30981 0.32474 Eigenvalues --- 0.33237 0.34041 0.34414 0.34843 0.35014 Eigenvalues --- 0.35158 0.35204 0.35291 0.35391 0.35418 Eigenvalues --- 0.35447 0.35474 0.35625 0.35705 0.35792 Eigenvalues --- 0.36005 0.36223 0.36906 0.40672 0.42211 Eigenvalues --- 0.42425 0.42616 0.44231 0.45842 0.46643 Eigenvalues --- 0.46832 0.47933 0.48364 0.49100 0.50498 Eigenvalues --- 0.51287 0.51421 0.52036 0.52742 0.53523 Eigenvalues --- 0.55032 0.56215 0.56862 0.58200 0.61259 Eigenvalues --- 0.64732 0.68179 1.28582 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 172 171 170 169 168 167 166 165 164 163 RFO step: Lambda=-4.24392580D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.21486847D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004038 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29304 0.00000 0.00000 0.00000 0.00000 3.29304 R2 3.24018 0.00000 0.00000 -0.00000 -0.00000 3.24018 R3 2.53678 -0.00000 0.00000 -0.00000 -0.00000 2.53678 R4 2.55221 0.00000 0.00000 -0.00000 -0.00000 2.55221 R5 1.84800 -0.00000 0.00000 -0.00000 -0.00000 1.84800 R6 2.60080 -0.00000 0.00000 0.00000 0.00000 2.60080 R7 2.55997 0.00000 0.00000 0.00000 0.00000 2.55997 R8 2.49910 0.00000 0.00000 0.00000 0.00000 2.49910 R9 2.55995 0.00000 0.00000 0.00000 0.00000 2.55995 R10 2.49648 -0.00000 0.00000 -0.00000 -0.00000 2.49648 R11 2.53354 0.00000 0.00000 0.00000 0.00000 2.53354 R12 2.74557 0.00000 0.00000 0.00000 0.00000 2.74557 R13 2.45942 0.00000 0.00000 0.00000 0.00000 2.45942 R14 2.60205 -0.00000 0.00000 -0.00000 -0.00000 2.60205 R15 2.19169 0.00000 0.00000 0.00000 0.00000 2.19169 R16 2.04129 -0.00000 0.00000 -0.00000 -0.00000 2.04129 R17 2.04008 -0.00000 0.00000 -0.00000 -0.00000 2.04008 R18 2.86815 0.00000 0.00000 -0.00000 -0.00000 2.86815 R19 2.05300 -0.00000 0.00000 -0.00000 -0.00000 2.05300 R20 2.06547 -0.00000 0.00000 -0.00000 -0.00000 2.06547 R21 2.96816 -0.00000 0.00000 -0.00000 -0.00000 2.96815 R22 2.77703 0.00000 0.00000 0.00000 0.00000 2.77704 R23 2.79643 -0.00000 0.00000 -0.00000 -0.00000 2.79643 R24 2.77796 -0.00000 0.00000 0.00000 0.00000 2.77796 R25 2.99340 0.00000 0.00000 0.00000 0.00000 2.99341 R26 2.54433 -0.00000 0.00000 -0.00000 -0.00000 2.54433 R27 2.04475 -0.00000 0.00000 -0.00000 -0.00000 2.04475 R28 2.73856 -0.00000 0.00000 0.00000 0.00000 2.73856 R29 2.55135 0.00000 0.00000 -0.00000 -0.00000 2.55135 R30 2.05689 -0.00000 0.00000 -0.00000 -0.00000 2.05689 R31 2.52421 0.00000 0.00000 0.00000 0.00000 2.52421 R32 2.79141 0.00000 0.00000 -0.00000 -0.00000 2.79141 R33 2.05062 0.00000 0.00000 -0.00000 -0.00000 2.05062 R34 2.58393 0.00000 0.00000 0.00000 0.00000 2.58393 R35 2.04105 -0.00000 0.00000 -0.00000 -0.00000 2.04105 R36 2.78904 0.00000 0.00000 0.00000 0.00000 2.78904 R37 2.64643 0.00000 0.00000 0.00000 0.00000 2.64643 R38 2.64541 0.00000 0.00000 0.00000 0.00000 2.64541 R39 2.61821 -0.00000 0.00000 -0.00000 -0.00000 2.61821 R40 2.04914 -0.00000 0.00000 -0.00000 -0.00000 2.04914 R41 2.64493 0.00000 0.00000 0.00000 0.00000 2.64493 R42 2.04840 -0.00000 0.00000 -0.00000 -0.00000 2.04840 R43 2.64376 -0.00000 0.00000 -0.00000 -0.00000 2.64376 R44 2.71260 -0.00000 0.00000 -0.00000 -0.00000 2.71260 R45 2.61927 -0.00000 0.00000 -0.00000 -0.00000 2.61927 R46 2.04860 -0.00000 0.00000 -0.00000 -0.00000 2.04860 R47 2.04722 -0.00000 0.00000 -0.00000 -0.00000 2.04722 A1 1.55382 -0.00000 0.00000 0.00000 0.00000 1.55382 A2 1.86579 -0.00000 0.00000 -0.00000 -0.00000 1.86579 A3 1.79398 -0.00000 0.00000 -0.00000 -0.00000 1.79398 A4 1.79334 -0.00000 0.00000 -0.00000 -0.00000 1.79334 A5 1.90975 0.00000 0.00000 0.00000 0.00000 1.90975 A6 2.09552 -0.00000 0.00000 -0.00000 -0.00000 2.09552 A7 2.27767 0.00000 0.00000 0.00000 0.00000 2.27767 A8 1.94989 0.00000 0.00000 0.00000 0.00000 1.94989 A9 2.00092 0.00000 0.00000 0.00000 0.00000 2.00092 A10 2.15845 0.00000 0.00000 0.00000 0.00000 2.15845 A11 2.12382 -0.00000 0.00000 -0.00000 -0.00000 2.12382 A12 1.92676 -0.00000 0.00000 -0.00000 -0.00000 1.92676 A13 2.21229 0.00000 0.00000 0.00000 0.00000 2.21229 A14 2.14413 0.00000 0.00000 0.00000 0.00000 2.14413 A15 1.92572 0.00000 0.00000 -0.00000 -0.00000 1.92572 A16 1.88882 0.00000 0.00000 0.00000 0.00000 1.88882 A17 1.90501 -0.00000 0.00000 0.00000 0.00000 1.90501 A18 1.96050 0.00000 0.00000 0.00000 0.00000 1.96050 A19 1.87661 -0.00000 0.00000 -0.00000 -0.00000 1.87661 A20 1.90664 0.00000 0.00000 0.00000 0.00000 1.90664 A21 1.97503 0.00000 0.00000 -0.00000 -0.00000 1.97503 A22 2.00789 -0.00000 0.00000 -0.00000 -0.00000 2.00789 A23 2.00664 -0.00000 0.00000 -0.00000 -0.00000 2.00664 A24 2.11579 0.00000 0.00000 0.00000 0.00000 2.11579 A25 2.11004 0.00000 0.00000 0.00000 0.00000 2.11004 A26 2.02853 0.00000 0.00000 0.00000 0.00000 2.02853 A27 2.16575 -0.00000 0.00000 0.00000 0.00000 2.16575 A28 1.94870 0.00000 0.00000 -0.00000 -0.00000 1.94870 A29 2.07590 0.00000 0.00000 0.00000 0.00000 2.07591 A30 2.09365 -0.00000 0.00000 -0.00001 -0.00001 2.09364 A31 2.09916 0.00000 0.00000 -0.00000 -0.00000 2.09916 A32 2.08197 -0.00000 0.00000 0.00000 0.00000 2.08197 A33 2.10193 -0.00000 0.00000 0.00000 0.00000 2.10193 A34 2.10913 -0.00000 0.00000 0.00000 0.00000 2.10913 A35 2.07591 0.00000 0.00000 -0.00000 -0.00000 2.07591 A36 2.08196 -0.00000 0.00000 0.00000 0.00000 2.08196 A37 2.03346 -0.00000 0.00000 -0.00000 -0.00000 2.03346 A38 2.06421 -0.00000 0.00000 0.00000 0.00000 2.06421 A39 2.16991 0.00000 0.00000 0.00000 0.00000 2.16991 A40 2.13159 -0.00000 0.00000 -0.00000 -0.00000 2.13159 A41 2.06231 -0.00000 0.00000 0.00000 0.00000 2.06231 A42 2.11704 0.00000 0.00000 0.00000 0.00000 2.11704 A43 2.09820 -0.00000 0.00000 -0.00000 -0.00000 2.09820 A44 2.19272 0.00000 0.00000 0.00000 0.00000 2.19273 A45 2.02819 -0.00000 0.00000 -0.00000 -0.00000 2.02819 A46 2.13288 -0.00000 0.00000 0.00000 0.00000 2.13288 A47 1.92906 0.00000 0.00000 -0.00000 -0.00000 1.92906 A48 1.94456 -0.00000 0.00000 -0.00000 -0.00000 1.94456 A49 1.99223 -0.00000 0.00000 -0.00000 -0.00000 1.99223 A50 2.19576 0.00000 0.00000 0.00000 0.00000 2.19576 A51 2.09509 -0.00000 0.00000 -0.00000 -0.00000 2.09509 A52 1.93201 0.00000 0.00000 0.00000 0.00000 1.93201 A53 2.10273 -0.00000 0.00000 -0.00000 -0.00000 2.10273 A54 2.24839 -0.00000 0.00000 0.00000 0.00000 2.24839 A55 1.99678 -0.00000 0.00000 -0.00000 -0.00000 1.99678 A56 2.07776 -0.00000 0.00000 -0.00000 -0.00000 2.07776 A57 2.20861 0.00000 0.00000 0.00000 0.00000 2.20861 A58 2.11876 0.00000 0.00000 0.00000 0.00000 2.11876 A59 2.08765 -0.00000 0.00000 -0.00000 -0.00000 2.08764 A60 2.07678 -0.00000 0.00000 -0.00000 -0.00000 2.07678 A61 2.10771 -0.00000 0.00000 0.00000 0.00000 2.10771 A62 2.10200 0.00000 0.00000 0.00000 0.00000 2.10200 A63 2.07341 -0.00000 0.00000 -0.00000 -0.00000 2.07341 A64 2.08894 -0.00000 0.00000 -0.00000 -0.00000 2.08894 A65 2.09960 -0.00000 0.00000 -0.00000 -0.00000 2.09960 A66 2.09463 0.00000 0.00000 0.00000 0.00000 2.09463 A67 2.09625 0.00000 0.00000 -0.00000 -0.00000 2.09625 A68 2.09265 -0.00000 0.00000 0.00000 0.00000 2.09265 A69 2.09428 -0.00000 0.00000 -0.00000 -0.00000 2.09428 A70 2.08913 -0.00000 0.00000 0.00000 0.00000 2.08913 A71 2.09442 0.00000 0.00000 0.00000 0.00000 2.09442 A72 2.09963 -0.00000 0.00000 -0.00000 -0.00000 2.09963 A73 2.10754 0.00000 0.00000 0.00000 0.00000 2.10754 A74 2.07912 -0.00000 0.00000 0.00000 0.00000 2.07912 A75 2.09653 -0.00000 0.00000 -0.00000 -0.00000 2.09653 A76 3.14130 0.00000 0.00000 0.00000 0.00000 3.14130 A77 3.14160 0.00000 0.00000 0.00001 0.00001 3.14161 D1 0.00755 -0.00000 0.00000 -0.00000 -0.00000 0.00755 D2 3.13403 0.00000 0.00000 0.00000 0.00000 3.13404 D3 -0.00857 -0.00000 0.00000 -0.00000 -0.00000 -0.00857 D4 3.12222 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-2.58445 D41 2.44868 -0.00000 0.00000 -0.00001 -0.00001 2.44868 D42 -0.10131 -0.00000 0.00000 -0.00001 -0.00001 -0.10132 D43 0.07858 -0.00000 0.00000 0.00001 0.00001 0.07858 D44 2.67211 -0.00000 0.00000 0.00000 0.00000 2.67211 D45 -2.39380 -0.00000 0.00000 0.00001 0.00001 -2.39380 D46 0.19973 -0.00000 0.00000 0.00000 0.00000 0.19973 D47 -2.89632 0.00000 0.00000 -0.00001 -0.00001 -2.89633 D48 0.26216 0.00000 0.00000 -0.00001 -0.00001 0.26215 D49 -0.27479 -0.00000 0.00000 -0.00000 -0.00000 -0.27479 D50 2.88370 -0.00000 0.00000 -0.00000 -0.00000 2.88369 D51 2.28132 -0.00000 0.00000 -0.00001 -0.00001 2.28131 D52 -0.84339 -0.00000 0.00000 -0.00001 -0.00001 -0.84340 D53 0.05888 0.00000 0.00000 0.00001 0.00001 0.05889 D54 3.08811 0.00000 0.00000 0.00001 0.00001 3.08812 D55 -2.51433 0.00000 0.00000 0.00000 0.00000 -2.51433 D56 0.51489 -0.00000 0.00000 0.00000 0.00000 0.51490 D57 1.21944 0.00000 0.00000 0.00001 0.00001 1.21945 D58 -2.03452 -0.00000 0.00000 0.00001 0.00001 -2.03451 D59 -0.22433 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0.00000 0.00000 -0.00689 D96 3.13573 -0.00000 0.00000 0.00000 0.00000 3.13573 D97 -0.00478 -0.00000 0.00000 0.00000 0.00000 -0.00478 D98 -3.14010 -0.00000 0.00000 -0.00000 -0.00000 -3.14010 D99 3.12451 0.00000 0.00000 0.00000 0.00000 3.12451 D100 -0.01082 0.00000 0.00000 0.00000 0.00000 -0.01082 D101 -0.00135 0.00000 0.00000 -0.00000 -0.00000 -0.00135 D102 -3.13954 0.00000 0.00000 -0.00000 -0.00000 -3.13954 D103 3.13399 0.00000 0.00000 0.00000 0.00000 3.13399 D104 -0.00420 0.00000 0.00000 0.00000 0.00000 -0.00420 D105 0.00328 0.00000 0.00000 -0.00000 -0.00000 0.00328 D106 -3.14003 0.00000 0.00000 -0.00000 -0.00000 -3.14003 D107 3.14146 0.00000 0.00000 0.00000 0.00000 3.14146 D108 -0.00185 0.00000 0.00000 0.00000 0.00000 -0.00185 D109 0.00090 -0.00000 0.00000 -0.00000 -0.00000 0.00090 D110 3.14146 -0.00000 0.00000 -0.00000 -0.00000 3.14146 D111 -3.13897 -0.00000 0.00000 -0.00000 -0.00000 -3.13897 D112 0.00159 -0.00000 0.00000 -0.00000 -0.00000 0.00159 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 0.000040 0.000004 NO Predicted change in Energy=-1.877854D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.698587 5.255634 7.297017 2 9 0 -1.098348 8.020830 3.889177 3 9 0 3.916376 9.708284 4.006340 4 8 0 3.114795 5.639117 4.848452 5 1 0 3.293441 5.419489 3.912412 6 7 0 5.245593 7.458532 0.932369 7 7 0 4.379189 6.034008 2.446628 8 7 0 4.970331 7.082095 3.068873 9 7 0 2.057537 7.509886 8.469824 10 7 0 -0.507639 9.397681 15.390516 11 6 0 4.568162 6.309404 1.168465 12 6 0 5.475842 7.918202 2.150814 13 6 0 4.955342 7.170378 4.519005 14 6 0 3.553383 6.928339 5.047699 15 6 0 2.441463 8.032678 4.942319 16 6 0 1.081350 7.560675 4.600068 17 6 0 0.135991 8.437655 4.212779 18 6 0 0.376350 9.857377 4.376327 19 6 0 1.664927 10.258623 4.339064 20 6 0 2.680435 9.398544 4.454167 21 6 0 3.101055 7.551041 6.299578 22 6 0 2.320438 6.882270 7.360410 23 6 0 1.044180 5.475828 8.866483 24 6 0 1.333856 6.725492 9.339874 25 6 0 0.939463 7.282821 10.648352 26 6 0 0.403351 6.470803 11.655532 27 6 0 0.027316 7.009770 12.875253 28 6 0 0.189781 8.380482 13.107061 29 6 0 0.730939 9.201234 12.111694 30 6 0 1.101431 8.651344 10.894521 31 6 0 -0.195922 8.943273 14.369996 32 1 0 4.204460 5.657420 0.387776 33 1 0 5.989664 8.831492 2.410324 34 1 0 0.851260 6.506392 4.679715 35 1 0 -0.454274 10.488427 4.687095 36 1 0 3.741180 8.326407 6.707724 37 1 0 0.481592 4.685490 9.341272 38 1 0 0.286071 5.404499 11.497201 39 1 0 -0.385576 6.374031 13.650066 40 1 0 0.857365 10.262435 12.293586 41 1 0 1.521054 9.280563 10.118874 42 1 0 5.341372 8.145066 4.804007 43 1 0 5.601835 6.391986 4.932291 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.204088 0.000000 3 F 5.964331 5.292324 0.000000 4 O 2.854501 4.933897 4.231998 0.000000 5 H 3.745125 5.104442 4.334817 0.977917 0.000000 6 N 7.612014 7.021715 4.034538 4.815213 4.104784 7 N 5.596228 6.002652 4.018358 2.742880 1.924839 8 N 5.649555 6.195401 2.981029 2.948237 2.507544 9 N 2.566316 5.585965 5.311396 4.210927 5.164032 10 N 9.355679 11.598511 12.217522 11.763671 12.728751 11 C 6.848652 6.514645 4.475572 4.012962 3.153744 12 C 6.916670 6.800913 3.013189 4.248061 3.756284 13 C 4.689355 6.145496 2.789847 2.416797 2.489073 14 C 3.361196 4.916738 2.990701 1.376282 1.906063 15 C 3.715971 3.693171 2.420554 2.488237 2.935188 16 C 3.601073 2.338417 3.605844 2.808732 3.154504 17 C 4.698882 1.342407 3.993548 4.136323 4.378246 18 C 5.608456 2.405194 3.562429 5.051306 5.330993 19 C 5.812101 3.584105 2.341495 4.868411 5.123603 20 C 5.119525 4.061590 1.350569 3.804921 4.062285 21 C 2.868918 4.864743 3.252290 2.400294 3.206102 22 C 1.742603 5.003387 4.667243 2.913137 3.869775 23 C 1.714631 5.986738 7.055791 4.523128 5.441063 24 C 2.542987 6.107669 6.634233 4.952255 5.916331 25 C 3.989637 7.098153 7.672105 6.408796 7.374693 26 C 4.706477 8.060642 9.018468 7.374278 8.331494 27 C 6.081683 9.112570 10.053079 8.708660 9.671044 28 C 6.767406 9.314398 9.923392 9.180164 10.146022 29 C 6.299621 8.505847 8.723581 8.433631 9.385960 30 C 4.982919 7.369628 7.515855 7.048553 7.999978 31 C 8.198468 10.559964 11.175938 10.608397 11.573840 32 H 7.360600 6.779770 5.439347 4.591876 3.648235 33 H 7.421581 7.285884 2.759448 4.939696 4.600831 34 H 3.022024 2.592190 4.483356 2.429861 2.781072 35 H 6.231262 2.672179 4.491618 6.023296 6.351349 36 H 3.734849 5.608798 3.039368 3.327278 4.057636 37 H 2.446450 6.583771 8.092447 5.294204 6.157741 38 H 4.433837 8.163567 9.370949 7.229287 8.159261 39 H 6.779070 9.924462 11.073640 9.500585 10.453145 40 H 7.123301 8.915363 8.851163 9.049922 9.981617 41 H 4.918786 6.874396 6.579026 6.601325 7.521265 42 H 5.275774 6.505563 2.260651 3.352521 3.523880 43 H 4.703038 6.973785 3.833535 2.599848 2.704549 6 7 8 9 10 6 N 0.000000 7 N 2.252311 0.000000 8 N 2.186807 1.354668 0.000000 9 N 8.184104 6.621720 6.151231 0.000000 10 N 15.681135 14.238666 13.681848 7.618391 0.000000 11 C 1.354677 1.321081 2.090537 7.813721 15.413239 12 C 1.322467 2.200077 1.340690 7.195931 14.604130 13 C 3.609881 2.432701 1.452894 4.911365 12.369106 14 C 4.481141 2.871821 2.438675 3.779774 11.382592 15 C 4.926711 3.738708 3.287640 3.586642 10.941904 16 C 5.550078 4.224187 4.206872 3.991307 11.060436 17 C 6.150431 5.186669 5.149457 4.761882 11.237336 18 C 6.428439 5.862133 5.524155 5.009372 11.059164 19 C 5.680427 5.366182 4.757038 4.977235 11.295833 20 C 4.769354 4.270373 3.539576 4.481131 11.391556 21 C 5.780531 4.333618 3.761856 2.408441 9.953788 22 C 7.085783 5.394743 5.047688 1.301468 8.877382 23 C 9.194191 7.255921 7.183803 2.306864 7.768660 24 C 9.301891 7.567631 7.257863 1.376944 6.866001 25 C 10.628920 8.981064 8.587006 2.459193 5.390256 26 C 11.807165 10.040019 9.744829 3.736946 4.831834 27 C 13.040870 11.342272 10.981973 4.876446 3.509251 28 C 13.214929 11.691959 11.193958 5.074487 2.595237 29 C 12.181806 10.805302 10.209593 4.228916 3.510462 30 C 10.855475 9.431916 8.869706 2.845386 4.833229 31 C 14.573413 13.098174 12.564614 6.476473 1.159791 32 H 2.150476 2.100290 3.131220 8.565069 16.164022 33 H 2.150119 3.228136 2.129111 7.343419 14.526558 34 H 5.853147 4.201917 4.460156 4.102076 11.177094 35 H 7.467711 6.944344 6.606670 5.430464 10.758987 36 H 6.030853 4.880480 4.037370 2.570283 9.725789 37 H 10.054606 8.034045 8.076848 3.349663 7.731538 38 H 11.850384 9.953028 9.787407 4.090936 5.633239 39 H 13.950843 12.179312 11.880604 5.838997 3.490921 40 H 12.497827 11.280311 10.588975 4.861902 3.493137 41 H 10.078882 8.807520 8.150661 2.478402 5.649737 42 H 3.933203 3.307506 2.068397 4.962382 12.159529 43 H 4.154974 2.793122 2.085035 5.130876 12.479356 11 12 13 14 15 11 C 0.000000 12 C 2.092158 0.000000 13 C 3.480992 2.537418 0.000000 14 C 4.057255 3.614917 1.517758 0.000000 15 C 4.662027 4.124689 2.691160 1.570680 0.000000 16 C 5.049696 5.043632 3.894447 2.590593 1.479808 17 C 5.782857 5.747655 4.992586 3.828014 2.451823 18 C 6.360014 5.892209 5.311072 4.373047 2.813283 19 C 5.837620 4.978864 4.516245 3.893485 2.433466 20 C 4.888981 3.912946 3.184985 2.686305 1.470031 21 C 5.479269 4.794441 2.598793 1.469544 1.584042 22 C 6.612157 6.178157 3.885783 2.621241 2.680532 23 C 8.507219 8.408628 6.088452 4.794684 4.887632 24 C 8.798056 8.382195 6.045979 4.836343 4.719536 25 C 10.197217 9.653527 7.328630 6.190762 5.947865 26 C 11.284958 10.870363 8.493530 7.334541 7.187530 27 C 12.576116 12.063386 9.702480 8.585475 8.354992 28 C 12.883697 12.173558 9.895940 8.853014 8.476677 29 C 11.951620 11.107628 8.922941 7.939286 7.462664 30 C 10.587685 9.804355 7.595597 6.570094 6.132466 31 C 14.279852 13.510296 11.257029 10.248046 9.831891 32 H 1.080203 3.136216 4.463174 4.873809 5.430825 33 H 3.150208 1.079563 2.876744 4.063644 4.431572 34 H 5.116936 5.456675 4.160552 2.759514 2.219742 35 H 7.420907 6.942986 6.348358 5.372669 3.805409 36 H 5.952780 4.892966 2.757006 2.178426 2.211831 37 H 9.280728 9.332505 7.031597 5.735942 5.864772 38 H 11.217751 10.982139 8.579956 7.388741 7.383734 39 H 13.428852 12.998980 10.608292 9.477519 9.304199 40 H 12.375976 11.388661 9.316563 8.419476 7.843616 41 H 9.910725 8.999242 6.899691 5.948120 5.403803 42 H 4.145440 2.666268 1.086398 2.176399 2.905380 43 H 3.904060 3.175189 1.093001 2.120648 3.560887 16 17 18 19 20 16 C 0.000000 17 C 1.346399 0.000000 18 C 2.412866 1.449183 0.000000 19 C 2.772654 2.381075 1.350117 0.000000 20 C 2.440517 2.730526 2.350615 1.335755 0.000000 21 C 2.639628 3.732616 4.054885 3.638280 2.644946 22 C 3.100816 4.135047 4.640634 4.577989 3.861021 23 C 4.748712 5.590544 6.309157 6.614981 6.126464 24 C 4.819446 5.536559 5.946622 6.131943 5.729627 25 C 6.056325 6.587549 6.803214 7.013473 6.773123 26 C 7.171267 7.702893 8.028476 8.334858 8.100398 27 C 8.360214 8.780041 8.970085 9.279188 9.146583 28 C 8.592783 8.894629 8.856734 9.087422 9.061589 29 C 7.696671 7.958007 7.771238 7.899631 7.904251 30 C 6.388279 6.754510 6.668366 6.773100 6.673060 31 C 9.949598 10.175208 10.051691 10.286520 10.334620 32 H 5.578494 6.238012 6.942809 6.575179 5.731858 33 H 5.522816 6.137543 6.035470 4.945715 3.930628 34 H 1.082034 2.111733 3.398041 3.854521 3.429475 35 H 3.307181 2.186105 1.088457 2.159849 3.326936 36 H 3.478973 4.385717 4.370510 3.695245 2.711675 37 H 5.577223 6.363931 7.170088 7.581700 7.136637 38 H 7.269939 7.892108 8.398995 8.758007 8.443324 39 H 9.244591 9.674346 9.935616 10.295114 10.154441 40 H 8.157200 8.315627 7.942193 7.995411 8.094837 41 H 5.797290 6.124610 5.883868 5.863744 5.783337 42 H 4.304752 5.247014 5.269380 4.266093 2.962125 43 H 4.680917 5.880298 6.294737 5.549959 4.219309 21 22 23 24 25 21 C 0.000000 22 C 1.477153 0.000000 23 C 3.889247 2.423875 0.000000 24 C 3.612191 2.217251 1.367359 0.000000 25 C 4.863769 3.588606 2.539930 1.475898 0.000000 26 C 6.093501 4.721504 3.029758 2.508581 1.400429 27 C 7.278760 5.973957 4.411035 3.779784 2.421913 28 C 7.450189 6.309385 5.210520 4.270784 2.795020 29 C 6.490090 5.520761 4.950572 3.765075 2.421810 30 C 5.130561 4.135884 3.768304 2.485931 1.399889 31 C 8.828364 7.727489 6.621909 5.706215 4.230465 32 H 6.304975 7.325805 9.050348 9.461564 10.889515 33 H 5.010979 6.462664 8.797742 8.609904 9.786113 34 H 2.962571 3.079918 4.316052 4.690201 6.019572 35 H 4.885561 5.277310 6.696177 6.245434 6.910499 36 H 1.085143 2.128388 4.478822 3.909776 4.946437 37 H 4.932024 3.482960 1.080076 2.210875 2.943507 38 H 6.288645 4.841023 2.738704 2.738053 2.162304 39 H 8.220196 6.865901 5.072834 4.653786 3.404691 40 H 6.950823 6.156486 5.889953 4.632647 3.404650 41 H 4.480476 3.741650 4.033844 2.677736 2.146991 42 H 2.758373 4.154021 6.488019 6.216869 7.367267 43 H 3.076813 4.111411 6.090109 6.144400 7.429982 26 27 28 29 30 26 C 0.000000 27 C 1.385499 0.000000 28 C 2.408199 1.399635 0.000000 29 C 2.787589 2.425000 1.399015 0.000000 30 C 2.412719 2.787793 2.408279 1.386057 0.000000 31 C 3.720289 2.454083 1.435446 2.454698 3.721193 32 H 11.919410 13.236860 13.612969 12.730837 11.357114 33 H 11.056835 12.181256 12.176298 11.041171 9.793307 34 H 6.990273 8.252219 8.658518 7.906387 6.579302 35 H 8.089248 8.909485 8.703681 7.627992 6.657869 36 H 6.250214 7.318794 7.318940 6.247380 4.960154 37 H 2.923913 4.254136 5.283871 5.303712 4.304043 38 H 1.084356 2.131402 3.384877 3.871783 3.401476 39 H 2.147077 1.083965 2.156788 3.406798 3.871741 40 H 3.871655 3.406926 2.156191 1.084074 2.147689 41 H 3.391951 3.871096 3.392890 2.145205 1.083341 42 H 8.609913 9.730010 9.774202 8.704818 7.438264 43 H 8.498965 9.723557 10.003565 9.119283 7.804262 31 32 33 34 35 31 C 0.000000 32 H 15.022072 0.000000 33 H 13.465055 4.165620 0.000000 34 H 10.046717 5.512298 6.079426 0.000000 35 H 9.808813 7.970356 7.032316 4.190594 0.000000 36 H 8.636649 6.876035 4.876314 3.972016 5.134112 37 H 6.623882 9.745228 9.775798 5.018212 7.497419 38 H 4.583468 11.782914 11.262619 6.929049 8.530649 39 H 2.674934 14.052412 13.153501 9.056185 9.862445 40 H 2.676019 13.196875 11.227954 8.489931 7.722058 41 H 4.597152 10.724835 8.921428 6.142402 5.904666 42 H 11.081827 5.194617 2.573166 4.781402 6.252562 43 H 11.366324 4.810910 3.530144 4.758659 7.315559 36 37 38 39 40 36 H 0.000000 37 H 5.551285 0.000000 38 H 6.588962 2.281060 0.000000 39 H 8.308911 4.708382 2.454777 0.000000 40 H 6.577724 6.321368 4.955819 4.301701 0.000000 41 H 4.180349 4.774918 4.295211 4.955047 2.476677 42 H 2.493519 7.494858 8.824150 10.685844 8.982392 43 H 3.218102 6.969083 8.504735 10.575869 9.574917 41 42 43 41 H 0.000000 42 H 6.643191 0.000000 43 H 7.203977 1.776959 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3249903 0.0642609 0.0618947 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.0075413412 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2862.9734202869 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ 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-94797.chk" B after Tr= -0.000012 -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= 36561243. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 3032. Iteration 1 A*A^-1 deviation from orthogonality is 3.50D-15 for 1226 241. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 3008. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3342 1198. Error on total polarization charges = 0.00838 SCF Done: E(RwB97XD) = -1754.31092692 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 0.000001757 -0.000000315 0.000000148 2 9 -0.000000175 -0.000002445 -0.000000177 3 9 -0.000001430 0.000001084 0.000000004 4 8 0.000001488 0.000000598 0.000000259 5 1 0.000001638 0.000000590 0.000000090 6 7 0.000000217 0.000001852 0.000000142 7 7 0.000001526 0.000001230 0.000000123 8 7 0.000000285 0.000001866 0.000000200 9 7 -0.000000058 -0.000000025 -0.000000136 10 7 -0.000001713 -0.000001410 -0.000000292 11 6 0.000001068 0.000001419 0.000000181 12 6 0.000000203 0.000001859 0.000000120 13 6 0.000000333 0.000001864 0.000000163 14 6 0.000000372 0.000000597 0.000000113 15 6 -0.000000111 0.000000434 0.000000107 16 6 0.000000071 -0.000000880 -0.000000054 17 6 -0.000000477 -0.000001587 -0.000000076 18 6 -0.000001401 -0.000001393 -0.000000232 19 6 -0.000001641 -0.000000581 -0.000000154 20 6 -0.000001259 0.000000292 -0.000000210 21 6 0.000000136 0.000000592 -0.000000041 22 6 0.000000402 0.000000191 0.000000083 23 6 0.000001384 -0.000000623 0.000000039 24 6 0.000000494 -0.000000472 0.000000031 25 6 0.000000057 -0.000000629 -0.000000025 26 6 0.000000596 -0.000000926 -0.000000035 27 6 0.000000161 -0.000001106 -0.000000072 28 6 -0.000000886 -0.000001079 -0.000000180 29 6 -0.000001374 -0.000000752 -0.000000150 30 6 -0.000000908 -0.000000576 -0.000000107 31 6 -0.000001101 -0.000001227 -0.000000023 32 1 0.000001609 0.000001085 0.000000170 33 1 -0.000000675 0.000002460 0.000000100 34 1 0.000000827 -0.000001068 0.000000017 35 1 -0.000001965 -0.000001908 -0.000000255 36 1 -0.000000495 0.000001062 0.000000045 37 1 0.000001899 -0.000001063 0.000000101 38 1 0.000001352 -0.000001108 0.000000038 39 1 0.000000571 -0.000001421 -0.000000028 40 1 -0.000002118 -0.000000601 -0.000000203 41 1 -0.000001318 -0.000000266 -0.000000136 42 1 -0.000000301 0.000002123 0.000000101 43 1 0.000000959 0.000002265 0.000000211 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002460 RMS 0.000000967 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 0.000000050 Search for a local minimum. Step number 173 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 173 DE= 3.09D-11 DEPred=-1.88D-11 R=-1.65D+00 Trust test=-1.65D+00 RLast= 1.13D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 0 0 0 -1 -1 -1 ITU= 0 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 ITU= -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 0 ITU= 0 -1 -1 0 -1 -1 0 -1 0 0 0 0 -1 -1 0 -1 -1 0 -1 0 ITU= -1 -1 -1 -1 0 0 0 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 -1 Eigenvalues --- 0.00221 0.00268 0.00364 0.00982 0.01164 Eigenvalues --- 0.01276 0.01558 0.01590 0.01688 0.01818 Eigenvalues --- 0.01867 0.01975 0.01990 0.02057 0.02102 Eigenvalues --- 0.02117 0.02144 0.02158 0.02165 0.02198 Eigenvalues --- 0.02212 0.02226 0.02257 0.02274 0.02391 Eigenvalues --- 0.02466 0.02530 0.02553 0.02601 0.02808 Eigenvalues --- 0.03241 0.03550 0.05079 0.05411 0.05500 Eigenvalues --- 0.05827 0.06322 0.06630 0.07126 0.07309 Eigenvalues --- 0.07927 0.08263 0.09242 0.10426 0.12347 Eigenvalues --- 0.13162 0.15153 0.15855 0.15914 0.15969 Eigenvalues --- 0.15994 0.16002 0.16010 0.16038 0.16131 Eigenvalues --- 0.16734 0.17801 0.19288 0.20636 0.20838 Eigenvalues --- 0.22017 0.22683 0.22863 0.22987 0.23846 Eigenvalues --- 0.24036 0.24290 0.24661 0.24779 0.25018 Eigenvalues --- 0.25125 0.25535 0.25858 0.26033 0.28261 Eigenvalues --- 0.29539 0.30095 0.30459 0.30981 0.32474 Eigenvalues --- 0.33237 0.34041 0.34414 0.34843 0.35014 Eigenvalues --- 0.35158 0.35204 0.35291 0.35391 0.35418 Eigenvalues --- 0.35447 0.35474 0.35625 0.35705 0.35792 Eigenvalues --- 0.36005 0.36223 0.36906 0.40672 0.42211 Eigenvalues --- 0.42425 0.42616 0.44231 0.45842 0.46643 Eigenvalues --- 0.46832 0.47933 0.48364 0.49100 0.50498 Eigenvalues --- 0.51287 0.51421 0.52036 0.52742 0.53523 Eigenvalues --- 0.55032 0.56215 0.56862 0.58200 0.61259 Eigenvalues --- 0.64732 0.68179 1.28582 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 173 172 171 170 169 168 167 166 165 164 RFO step: Lambda=-4.74260991D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.21486838D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004353 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29304 -0.00000 0.00000 0.00000 0.00000 3.29304 R2 3.24018 -0.00000 0.00000 0.00000 0.00000 3.24018 R3 2.53678 0.00000 0.00000 0.00000 0.00000 2.53678 R4 2.55221 -0.00000 0.00000 0.00000 0.00000 2.55221 R5 1.84800 0.00000 0.00000 0.00000 0.00000 1.84800 R6 2.60080 -0.00000 0.00000 -0.00000 -0.00000 2.60080 R7 2.55997 -0.00000 0.00000 -0.00000 -0.00000 2.55997 R8 2.49910 0.00000 0.00000 -0.00000 -0.00000 2.49910 R9 2.55995 0.00000 0.00000 0.00000 0.00000 2.55995 R10 2.49648 -0.00000 0.00000 -0.00000 -0.00000 2.49648 R11 2.53354 -0.00000 0.00000 -0.00000 -0.00000 2.53354 R12 2.74557 0.00000 0.00000 -0.00000 -0.00000 2.74557 R13 2.45942 -0.00000 0.00000 -0.00000 -0.00000 2.45942 R14 2.60205 0.00000 0.00000 0.00000 0.00000 2.60205 R15 2.19169 -0.00000 0.00000 -0.00000 -0.00000 2.19169 R16 2.04129 0.00000 0.00000 0.00000 0.00000 2.04129 R17 2.04008 0.00000 0.00000 0.00000 0.00000 2.04008 R18 2.86815 0.00000 0.00000 0.00000 0.00000 2.86815 R19 2.05300 0.00000 0.00000 0.00000 0.00000 2.05300 R20 2.06547 0.00000 0.00000 0.00000 0.00000 2.06547 R21 2.96815 0.00000 0.00000 0.00000 0.00000 2.96816 R22 2.77704 -0.00000 0.00000 -0.00000 -0.00000 2.77703 R23 2.79643 0.00000 0.00000 0.00000 0.00000 2.79643 R24 2.77796 0.00000 0.00000 0.00000 0.00000 2.77796 R25 2.99341 -0.00000 0.00000 -0.00000 -0.00000 2.99340 R26 2.54433 -0.00000 0.00000 0.00000 0.00000 2.54433 R27 2.04475 0.00000 0.00000 0.00000 0.00000 2.04475 R28 2.73856 0.00000 0.00000 -0.00000 -0.00000 2.73856 R29 2.55135 -0.00000 0.00000 0.00000 0.00000 2.55135 R30 2.05689 0.00000 0.00000 0.00000 0.00000 2.05689 R31 2.52421 -0.00000 0.00000 -0.00000 -0.00000 2.52421 R32 2.79141 -0.00000 0.00000 0.00000 0.00000 2.79142 R33 2.05062 -0.00000 0.00000 0.00000 0.00000 2.05062 R34 2.58393 -0.00000 0.00000 -0.00000 -0.00000 2.58393 R35 2.04105 0.00000 0.00000 0.00000 0.00000 2.04105 R36 2.78904 -0.00000 0.00000 -0.00000 -0.00000 2.78904 R37 2.64643 -0.00000 0.00000 -0.00000 -0.00000 2.64643 R38 2.64541 -0.00000 0.00000 -0.00000 -0.00000 2.64541 R39 2.61821 0.00000 0.00000 0.00000 0.00000 2.61821 R40 2.04914 0.00000 0.00000 0.00000 0.00000 2.04914 R41 2.64493 -0.00000 0.00000 -0.00000 -0.00000 2.64493 R42 2.04840 0.00000 0.00000 0.00000 0.00000 2.04840 R43 2.64376 -0.00000 0.00000 -0.00000 -0.00000 2.64376 R44 2.71260 0.00000 0.00000 0.00000 0.00000 2.71260 R45 2.61927 0.00000 0.00000 0.00000 0.00000 2.61927 R46 2.04860 0.00000 0.00000 0.00000 0.00000 2.04860 R47 2.04722 0.00000 0.00000 0.00000 0.00000 2.04722 A1 1.55382 0.00000 0.00000 -0.00000 -0.00000 1.55382 A2 1.86579 0.00000 0.00000 0.00000 0.00000 1.86579 A3 1.79398 0.00000 0.00000 0.00000 0.00000 1.79398 A4 1.79334 0.00000 0.00000 0.00000 0.00000 1.79334 A5 1.90975 -0.00000 0.00000 -0.00000 -0.00000 1.90975 A6 2.09552 0.00000 0.00000 0.00000 0.00000 2.09552 A7 2.27767 -0.00000 0.00000 -0.00000 -0.00000 2.27767 A8 1.94989 -0.00000 0.00000 -0.00000 -0.00000 1.94989 A9 2.00092 -0.00000 0.00000 -0.00000 -0.00000 2.00092 A10 2.15845 -0.00000 0.00000 -0.00000 -0.00000 2.15845 A11 2.12382 0.00000 0.00000 0.00000 0.00000 2.12382 A12 1.92676 0.00000 0.00000 0.00000 0.00000 1.92676 A13 2.21229 -0.00000 0.00000 -0.00000 -0.00000 2.21229 A14 2.14413 -0.00000 0.00000 -0.00000 -0.00000 2.14413 A15 1.92572 0.00000 0.00000 0.00000 0.00000 1.92572 A16 1.88882 -0.00000 0.00000 -0.00000 -0.00000 1.88882 A17 1.90501 -0.00000 0.00000 -0.00000 -0.00000 1.90501 A18 1.96050 -0.00000 0.00000 -0.00000 -0.00000 1.96050 A19 1.87661 0.00000 0.00000 0.00000 0.00000 1.87661 A20 1.90664 0.00000 0.00000 -0.00000 -0.00000 1.90664 A21 1.97503 0.00000 0.00000 0.00000 0.00000 1.97503 A22 2.00789 0.00000 0.00000 0.00000 0.00000 2.00789 A23 2.00664 -0.00000 0.00000 0.00000 0.00000 2.00664 A24 2.11579 -0.00000 0.00000 -0.00000 -0.00000 2.11579 A25 2.11004 0.00000 0.00000 -0.00000 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A63 2.07341 0.00000 0.00000 0.00000 0.00000 2.07341 A64 2.08894 0.00000 0.00000 0.00000 0.00000 2.08894 A65 2.09960 -0.00000 0.00000 0.00000 0.00000 2.09960 A66 2.09463 -0.00000 0.00000 -0.00000 -0.00000 2.09463 A67 2.09625 -0.00000 0.00000 0.00000 0.00000 2.09625 A68 2.09265 0.00000 0.00000 -0.00000 -0.00000 2.09265 A69 2.09428 0.00000 0.00000 0.00000 0.00000 2.09428 A70 2.08913 0.00000 0.00000 -0.00000 -0.00000 2.08913 A71 2.09442 -0.00000 0.00000 -0.00000 -0.00000 2.09442 A72 2.09963 -0.00000 0.00000 0.00000 0.00000 2.09963 A73 2.10754 -0.00000 0.00000 -0.00000 -0.00000 2.10754 A74 2.07912 0.00000 0.00000 -0.00000 -0.00000 2.07912 A75 2.09653 0.00000 0.00000 0.00000 0.00000 2.09653 A76 3.14130 -0.00000 0.00000 -0.00000 -0.00000 3.14130 A77 3.14161 -0.00000 0.00000 -0.00001 -0.00001 3.14160 D1 0.00755 -0.00000 0.00000 -0.00000 -0.00000 0.00755 D2 3.13404 -0.00000 0.00000 -0.00001 -0.00001 3.13403 D3 -0.00857 0.00000 0.00000 0.00000 0.00000 -0.00857 D4 3.12223 -0.00000 0.00000 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0.00000 0.00000 0.00001 0.00001 2.44868 D42 -0.10132 0.00000 0.00000 0.00001 0.00001 -0.10130 D43 0.07858 0.00000 0.00000 -0.00001 -0.00001 0.07858 D44 2.67211 0.00000 0.00000 -0.00000 -0.00000 2.67211 D45 -2.39380 0.00000 0.00000 -0.00001 -0.00001 -2.39380 D46 0.19973 0.00000 0.00000 -0.00000 -0.00000 0.19973 D47 -2.89633 -0.00000 0.00000 0.00001 0.00001 -2.89632 D48 0.26215 -0.00000 0.00000 0.00001 0.00001 0.26216 D49 -0.27479 0.00000 0.00000 0.00000 0.00000 -0.27479 D50 2.88369 0.00000 0.00000 0.00000 0.00000 2.88370 D51 2.28131 0.00000 0.00000 0.00001 0.00001 2.28132 D52 -0.84340 0.00000 0.00000 0.00001 0.00001 -0.84338 D53 0.05889 -0.00000 0.00000 -0.00001 -0.00001 0.05888 D54 3.08812 -0.00000 0.00000 -0.00001 -0.00001 3.08811 D55 -2.51433 -0.00000 0.00000 -0.00000 -0.00000 -2.51433 D56 0.51490 0.00000 0.00000 -0.00000 -0.00000 0.51489 D57 1.21945 -0.00000 0.00000 -0.00001 -0.00001 1.21944 D58 -2.03451 0.00000 0.00000 -0.00001 -0.00001 -2.03452 D59 -0.22433 0.00000 0.00000 -0.00000 -0.00000 -0.22433 D60 -2.56578 0.00000 0.00000 -0.00000 -0.00000 -2.56578 D61 2.28270 0.00000 0.00000 0.00000 0.00000 2.28271 D62 -0.05874 0.00000 0.00000 0.00000 0.00000 -0.05874 D63 3.13203 -0.00000 0.00000 -0.00000 -0.00000 3.13203 D64 -0.20394 0.00000 0.00000 -0.00000 -0.00000 -0.20394 D65 -0.02665 -0.00000 0.00000 -0.00000 -0.00000 -0.02665 D66 2.92057 0.00000 0.00000 -0.00000 -0.00000 2.92057 D67 -2.83768 0.00000 0.00000 -0.00000 -0.00000 -2.83769 D68 0.48450 0.00000 0.00000 -0.00000 -0.00000 0.48450 D69 0.49456 -0.00000 0.00000 -0.00000 -0.00000 0.49456 D70 -2.46644 -0.00000 0.00000 -0.00000 -0.00000 -2.46644 D71 -0.25981 0.00000 0.00000 -0.00000 -0.00000 -0.25981 D72 2.68904 0.00000 0.00000 -0.00000 -0.00000 2.68904 D73 2.77082 0.00000 0.00000 0.00000 0.00000 2.77082 D74 -0.25483 -0.00000 0.00000 0.00000 0.00000 -0.25482 D75 -0.06917 0.00000 0.00000 0.00005 0.00005 -0.06912 D76 3.05650 0.00000 0.00000 0.00004 0.00004 3.05654 D77 1.26321 0.00000 0.00000 0.00005 0.00005 1.26326 D78 -1.89430 0.00000 0.00000 0.00004 0.00004 -1.89426 D79 -2.68469 0.00000 0.00000 0.00005 0.00005 -2.68464 D80 0.44098 0.00000 0.00000 0.00004 0.00004 0.44102 D81 0.00826 -0.00000 0.00000 -0.00000 -0.00000 0.00826 D82 3.13970 -0.00000 0.00000 -0.00000 -0.00000 3.13970 D83 -3.12139 0.00000 0.00000 0.00000 0.00000 -3.12139 D84 0.01005 0.00000 0.00000 0.00000 0.00000 0.01005 D85 -2.95313 0.00000 0.00000 0.00002 0.00002 -2.95311 D86 0.18892 0.00000 0.00000 0.00002 0.00002 0.18894 D87 0.19903 0.00000 0.00000 0.00002 0.00002 0.19905 D88 -2.94209 0.00000 0.00000 0.00002 0.00002 -2.94207 D89 -3.13229 0.00000 0.00000 0.00000 0.00000 -3.13229 D90 0.02182 0.00000 0.00000 0.00000 0.00000 0.02182 D91 0.00884 -0.00000 0.00000 0.00000 0.00000 0.00884 D92 -3.12024 0.00000 0.00000 0.00000 0.00000 -3.12023 D93 3.13425 -0.00000 0.00000 -0.00000 -0.00000 3.13425 D94 -0.00632 0.00000 0.00000 -0.00000 -0.00000 -0.00632 D95 -0.00689 -0.00000 0.00000 -0.00000 -0.00000 -0.00689 D96 3.13573 0.00000 0.00000 -0.00000 -0.00000 3.13573 D97 -0.00478 0.00000 0.00000 -0.00000 -0.00000 -0.00478 D98 -3.14010 0.00000 0.00000 0.00000 0.00000 -3.14010 D99 3.12451 -0.00000 0.00000 -0.00000 -0.00000 3.12451 D100 -0.01082 -0.00000 0.00000 -0.00000 -0.00000 -0.01082 D101 -0.00135 -0.00000 0.00000 -0.00000 -0.00000 -0.00135 D102 -3.13954 -0.00000 0.00000 0.00000 0.00000 -3.13954 D103 3.13399 -0.00000 0.00000 -0.00000 -0.00000 3.13399 D104 -0.00420 -0.00000 0.00000 -0.00000 -0.00000 -0.00420 D105 0.00328 -0.00000 0.00000 0.00000 0.00000 0.00328 D106 -3.14003 -0.00000 0.00000 0.00000 0.00000 -3.14003 D107 3.14146 -0.00000 0.00000 -0.00000 -0.00000 3.14146 D108 -0.00185 -0.00000 0.00000 -0.00000 -0.00000 -0.00185 D109 0.00090 0.00000 0.00000 0.00000 0.00000 0.00090 D110 3.14146 -0.00000 0.00000 0.00000 0.00000 3.14146 D111 -3.13897 0.00000 0.00000 0.00000 0.00000 -3.13897 D112 0.00159 -0.00000 0.00000 0.00000 0.00000 0.00159 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000211 0.000006 NO RMS Displacement 0.000044 0.000004 NO Predicted change in Energy=-2.201172D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.698651 5.255607 7.297038 2 9 0 -1.098346 8.020876 3.889248 3 9 0 3.916401 9.708276 4.006346 4 8 0 3.114785 5.639113 4.848441 5 1 0 3.293420 5.419490 3.912398 6 7 0 5.245561 7.458532 0.932349 7 7 0 4.379162 6.034004 2.446608 8 7 0 4.970318 7.082083 3.068854 9 7 0 2.057549 7.509881 8.469822 10 7 0 -0.507721 9.397699 15.390474 11 6 0 4.568123 6.309407 1.168445 12 6 0 5.475828 7.918190 2.150794 13 6 0 4.955345 7.170358 4.518986 14 6 0 3.553389 6.928329 5.047695 15 6 0 2.441481 8.032684 4.942339 16 6 0 1.081357 7.560697 4.600108 17 6 0 0.136003 8.437687 4.212832 18 6 0 0.376381 9.857406 4.376376 19 6 0 1.664962 10.258638 4.339096 20 6 0 2.680461 9.398548 4.454186 21 6 0 3.101086 7.551026 6.299584 22 6 0 2.320470 6.882257 7.360417 23 6 0 1.044229 5.475807 8.866497 24 6 0 1.333878 6.725482 9.339876 25 6 0 0.939465 7.282817 10.648345 26 6 0 0.403385 6.470795 11.655539 27 6 0 0.027330 7.009768 12.875252 28 6 0 0.189742 8.380489 13.107037 29 6 0 0.730868 9.201246 12.111656 30 6 0 1.101381 8.651351 10.894491 31 6 0 -0.195982 8.943286 14.369962 32 1 0 4.204406 5.657432 0.387755 33 1 0 5.989661 8.831474 2.410305 34 1 0 0.851256 6.506417 4.679761 35 1 0 -0.454232 10.488466 4.687154 36 1 0 3.741227 8.326380 6.707728 37 1 0 0.481652 4.685464 9.341291 38 1 0 0.286148 5.404484 11.497226 39 1 0 -0.385536 6.374025 13.650076 40 1 0 0.857253 10.262455 12.293531 41 1 0 1.520980 9.280573 10.118834 42 1 0 5.341387 8.145040 4.803990 43 1 0 5.601835 6.391957 4.932260 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.204127 0.000000 3 F 5.964338 5.292326 0.000000 4 O 2.854494 4.933895 4.231997 0.000000 5 H 3.745121 5.104445 4.334815 0.977917 0.000000 6 N 7.612011 7.021726 4.034536 4.815212 4.104782 7 N 5.596223 6.002663 4.018358 2.742880 1.924839 8 N 5.649545 6.195407 2.981027 2.948236 2.507543 9 N 2.566316 5.585916 5.311393 4.210928 5.164032 10 N 9.355678 11.598391 12.217515 11.763672 12.728749 11 C 6.848651 6.514657 4.475571 4.012961 3.153744 12 C 6.916664 6.800922 3.013187 4.248061 3.756283 13 C 4.689338 6.145496 2.789845 2.416797 2.489072 14 C 3.361190 4.916737 2.990701 1.376282 1.906063 15 C 3.715987 3.693172 2.420554 2.488239 2.935194 16 C 3.601100 2.338417 3.605845 2.808733 3.154510 17 C 4.698918 1.342407 3.993550 4.136322 4.378249 18 C 5.608495 2.405194 3.562429 5.051307 5.330994 19 C 5.812132 3.584105 2.341495 4.868411 5.123603 20 C 5.119543 4.061591 1.350569 3.804921 4.062285 21 C 2.868917 4.864742 3.252292 2.400295 3.206103 22 C 1.742603 5.003376 4.667245 2.913137 3.869775 23 C 1.714631 5.986737 7.055794 4.523123 5.441060 24 C 2.542986 6.107628 6.634232 4.952254 5.916329 25 C 3.989636 7.098084 7.672102 6.408795 7.374691 26 C 4.706477 8.060597 9.018465 7.374277 8.331493 27 C 6.081682 9.112505 10.053074 8.708660 9.671043 28 C 6.767406 9.314297 9.923385 9.180164 10.146020 29 C 6.299620 8.505721 8.723574 8.433631 9.385957 30 C 4.982918 7.369514 7.515848 7.048553 7.999975 31 C 8.198468 10.559853 11.175932 10.608398 11.573838 32 H 7.360602 6.779786 5.439346 4.591876 3.648235 33 H 7.421573 7.285889 2.759445 4.939695 4.600830 34 H 3.022043 2.592189 4.483359 2.429863 2.781083 35 H 6.231309 2.672178 4.491618 6.023298 6.351352 36 H 3.734842 5.608800 3.039373 3.327278 4.057636 37 H 2.446451 6.583779 8.092452 5.294199 6.157736 38 H 4.433837 8.163557 9.370947 7.229286 8.159260 39 H 6.779069 9.924413 11.073636 9.500585 10.453144 40 H 7.123301 8.915213 8.851154 9.049922 9.981614 41 H 4.918785 6.874260 6.579018 6.601324 7.521260 42 H 5.275759 6.505562 2.260648 3.352521 3.523880 43 H 4.703011 6.973785 3.833533 2.599849 2.704550 6 7 8 9 10 6 N 0.000000 7 N 2.252311 0.000000 8 N 2.186807 1.354668 0.000000 9 N 8.184104 6.621722 6.151235 0.000000 10 N 15.681135 14.238670 13.681861 7.618392 0.000000 11 C 1.354677 1.321081 2.090537 7.813720 15.413236 12 C 1.322467 2.200077 1.340690 7.195934 14.604141 13 C 3.609881 2.432702 1.452894 4.911374 12.369130 14 C 4.481142 2.871823 2.438676 3.779774 11.382596 15 C 4.926717 3.738717 3.287645 3.586622 10.941872 16 C 5.550089 4.224200 4.206878 3.991268 11.060368 17 C 6.150439 5.186679 5.149461 4.761841 11.237246 18 C 6.428440 5.862138 5.524155 5.009342 11.059083 19 C 5.680424 5.366184 4.757037 4.977217 11.295783 20 C 4.769354 4.270376 3.539576 4.481118 11.391527 21 C 5.780531 4.333620 3.761855 2.408442 9.953791 22 C 7.085783 5.394745 5.047687 1.301467 8.877383 23 C 9.194188 7.255918 7.183799 2.306864 7.768659 24 C 9.301890 7.567632 7.257864 1.376944 6.866000 25 C 10.628919 8.981066 8.587011 2.459193 5.390256 26 C 11.807163 10.040020 9.744830 3.736944 4.831834 27 C 13.040869 11.342274 10.981976 4.876445 3.509251 28 C 13.214929 11.691962 11.193966 5.074488 2.595237 29 C 12.181806 10.805305 10.209606 4.228919 3.510462 30 C 10.855475 9.431919 8.869717 2.845388 4.833229 31 C 14.573412 13.098177 12.564625 6.476474 1.159791 32 H 2.150476 2.100290 3.131221 8.565066 16.164013 33 H 2.150119 3.228136 2.129111 7.343423 14.526574 34 H 5.853165 4.201936 4.460167 4.102029 11.177017 35 H 7.467711 6.944349 6.606670 5.430433 10.758889 36 H 6.030853 4.880481 4.037369 2.570295 9.725809 37 H 10.054603 8.034041 8.076842 3.349663 7.731535 38 H 11.850381 9.953027 9.787402 4.090933 5.633239 39 H 13.950842 12.179313 11.880605 5.838995 3.490920 40 H 12.497827 11.280316 10.588991 4.861906 3.493138 41 H 10.078881 8.807523 8.150676 2.478406 5.649737 42 H 3.933203 3.307506 2.068397 4.962393 12.159558 43 H 4.154973 2.793122 2.085035 5.130892 12.479398 11 12 13 14 15 11 C 0.000000 12 C 2.092157 0.000000 13 C 3.480992 2.537418 0.000000 14 C 4.057256 3.614918 1.517758 0.000000 15 C 4.662035 4.124694 2.691161 1.570682 0.000000 16 C 5.049710 5.043641 3.894448 2.590592 1.479808 17 C 5.782867 5.747662 4.992586 3.828014 2.451823 18 C 6.360017 5.892210 5.311071 4.373048 2.813284 19 C 5.837619 4.978862 4.516244 3.893486 2.433466 20 C 4.888983 3.912947 3.184985 2.686306 1.470031 21 C 5.479271 4.794442 2.598791 1.469543 1.584041 22 C 6.612157 6.178157 3.885782 2.621240 2.680527 23 C 8.507216 8.408625 6.088446 4.794680 4.887632 24 C 8.798054 8.382196 6.045984 4.836342 4.719523 25 C 10.197215 9.653531 7.328641 6.190763 5.947844 26 C 11.284956 10.870364 8.493533 7.334539 7.187515 27 C 12.576114 12.063389 9.702489 8.585475 8.354973 28 C 12.883694 12.173565 9.895959 8.853016 8.476649 29 C 11.951616 11.107639 8.922967 7.939290 7.462629 30 C 10.587681 9.804364 7.595620 6.570098 6.132433 31 C 14.279849 13.510305 11.257050 10.248049 9.831861 32 H 1.080203 3.136216 4.463174 4.873811 5.430834 33 H 3.150208 1.079563 2.876744 4.063644 4.431573 34 H 5.116958 5.456689 4.160555 2.759513 2.219742 35 H 7.420909 6.942986 6.348358 5.372672 3.805410 36 H 5.952780 4.892965 2.757002 2.178426 2.211831 37 H 9.280725 9.332501 7.031590 5.735938 5.864775 38 H 11.217750 10.982135 8.579950 7.388736 7.383728 39 H 13.428850 12.998981 10.608296 9.477518 9.304184 40 H 12.375972 11.388675 9.316596 8.419483 7.843575 41 H 9.910720 8.999254 6.899722 5.948125 5.403762 42 H 4.145440 2.666268 1.086398 2.176399 2.905378 43 H 3.904060 3.175188 1.093001 2.120648 3.560888 16 17 18 19 20 16 C 0.000000 17 C 1.346399 0.000000 18 C 2.412866 1.449183 0.000000 19 C 2.772654 2.381075 1.350117 0.000000 20 C 2.440518 2.730526 2.350615 1.335754 0.000000 21 C 2.639624 3.732616 4.054891 3.638287 2.644949 22 C 3.100804 4.135040 4.640636 4.577994 3.861023 23 C 4.748707 5.590547 6.309170 6.614994 6.126471 24 C 4.819414 5.536528 5.946603 6.131934 5.729620 25 C 6.056279 6.587496 6.803173 7.013450 6.773108 26 C 7.171237 7.702860 8.028454 8.334846 8.100389 27 C 8.360173 8.779993 8.970049 9.279168 9.146569 28 C 8.592722 8.894551 8.856667 9.087382 9.061565 29 C 7.696596 7.957908 7.771149 7.899575 7.904219 30 C 6.388207 6.754420 6.668285 6.773050 6.673030 31 C 9.949533 10.175124 10.051616 10.286474 10.334593 32 H 5.578509 6.238023 6.942813 6.575178 5.731860 33 H 5.522821 6.137547 6.035468 4.945711 3.930626 34 H 1.082034 2.111733 3.398041 3.854521 3.429476 35 H 3.307181 2.186105 1.088457 2.159849 3.326936 36 H 3.478971 4.385720 4.370519 3.695256 2.711682 37 H 5.577224 6.363941 7.170108 7.581718 7.136647 38 H 7.269927 7.892101 8.398998 8.758011 8.443323 39 H 9.244559 9.674310 9.935591 10.295101 10.154431 40 H 8.157112 8.315508 7.942081 7.995339 8.094797 41 H 5.797204 6.124498 5.883763 5.863678 5.783299 42 H 4.304751 5.247012 5.269377 4.266091 2.962123 43 H 4.680918 5.880298 6.294737 5.549958 4.219309 21 22 23 24 25 21 C 0.000000 22 C 1.477153 0.000000 23 C 3.889246 2.423874 0.000000 24 C 3.612191 2.217251 1.367359 0.000000 25 C 4.863770 3.588605 2.539929 1.475897 0.000000 26 C 6.093500 4.721502 3.029758 2.508580 1.400429 27 C 7.278760 5.973956 4.411035 3.779784 2.421913 28 C 7.450191 6.309385 5.210518 4.270784 2.795020 29 C 6.490095 5.520762 4.950570 3.765075 2.421810 30 C 5.130566 4.135886 3.768302 2.485931 1.399889 31 C 8.828366 7.727490 6.621908 5.706215 4.230465 32 H 6.304977 7.325806 9.050346 9.461561 10.889509 33 H 5.010978 6.462664 8.797739 8.609906 9.786118 34 H 2.962562 3.079897 4.316035 4.690159 6.019516 35 H 4.885568 5.277315 6.696197 6.245416 6.910454 36 H 1.085143 2.128390 4.478822 3.909784 4.946448 37 H 4.932024 3.482960 1.080076 2.210874 2.943505 38 H 6.288641 4.841019 2.738705 2.738052 2.162304 39 H 8.220194 6.865899 5.072834 4.653786 3.404691 40 H 6.950829 6.156489 5.889950 4.632647 3.404650 41 H 4.480484 3.741653 4.033842 2.677736 2.146991 42 H 2.758369 4.154020 6.488015 6.216875 7.367281 43 H 3.076810 4.111411 6.090100 6.144410 7.430003 26 27 28 29 30 26 C 0.000000 27 C 1.385499 0.000000 28 C 2.408199 1.399635 0.000000 29 C 2.787589 2.425000 1.399015 0.000000 30 C 2.412719 2.787793 2.408279 1.386057 0.000000 31 C 3.720289 2.454083 1.435446 2.454699 3.721193 32 H 11.919407 13.236855 13.612960 12.730826 11.357104 33 H 11.056836 12.181260 12.176310 11.041188 9.793321 34 H 6.990231 8.252168 8.658448 7.906305 6.579223 35 H 8.089226 8.909444 8.703602 7.627885 6.657775 36 H 6.250217 7.318801 7.318957 6.247406 4.960180 37 H 2.923914 4.254136 5.283868 5.303708 4.304039 38 H 1.084356 2.131403 3.384877 3.871783 3.401476 39 H 2.147077 1.083965 2.156788 3.406798 3.871741 40 H 3.871655 3.406926 2.156191 1.084074 2.147689 41 H 3.391951 3.871096 3.392890 2.145205 1.083341 42 H 8.609917 9.730021 9.774225 8.704851 7.438294 43 H 8.498975 9.723575 10.003598 9.119328 7.804303 31 32 33 34 35 31 C 0.000000 32 H 15.022063 0.000000 33 H 13.465069 4.165620 0.000000 34 H 10.046643 5.512323 6.079435 0.000000 35 H 9.808723 7.970360 7.032313 4.190593 0.000000 36 H 8.636667 6.876036 4.876312 3.972008 5.134123 37 H 6.623879 9.745226 9.775793 5.018201 7.497447 38 H 4.583469 11.782914 11.262613 6.929028 8.530658 39 H 2.674934 14.052410 13.153503 9.056143 9.862419 40 H 2.676019 13.196862 11.227977 8.489838 7.721920 41 H 4.597153 10.724822 8.921447 6.142311 5.904542 42 H 11.081854 5.194617 2.573165 4.781401 6.252560 43 H 11.366362 4.810911 3.530143 4.758661 7.315560 36 37 38 39 40 36 H 0.000000 37 H 5.551284 0.000000 38 H 6.588956 2.281067 0.000000 39 H 8.308914 4.708384 2.454777 0.000000 40 H 6.577757 6.321362 4.955820 4.301701 0.000000 41 H 4.180386 4.774913 4.295211 4.955047 2.476678 42 H 2.493514 7.494851 8.824143 10.685849 8.982434 43 H 3.218095 6.969071 8.504728 10.575880 9.574973 41 42 43 41 H 0.000000 42 H 6.643231 0.000000 43 H 7.204028 1.776959 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3249917 0.0642612 0.0618947 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.0083835788 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2862.9742625096 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ 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-94797.chk" B after Tr= 0.000014 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= 36561243. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 766. Iteration 1 A*A^-1 deviation from orthogonality is 2.28D-15 for 2474 1752. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 766. Iteration 1 A^-1*A deviation from orthogonality is 1.80D-15 for 2372 1971. Error on total polarization charges = 0.00838 SCF Done: E(RwB97XD) = -1754.31092692 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 0.000001448 -0.000000292 0.000000066 2 9 -0.000000178 -0.000002429 -0.000000149 3 9 -0.000001245 0.000001049 -0.000000093 4 8 0.000001409 0.000000513 0.000000018 5 1 0.000001643 0.000000654 0.000000245 6 7 0.000000484 0.000001803 0.000000131 7 7 0.000000998 0.000001373 0.000000229 8 7 0.000000783 0.000001637 0.000000102 9 7 0.000000034 0.000000042 0.000000116 10 7 -0.000001526 -0.000001396 -0.000000123 11 6 0.000001206 0.000001310 0.000000172 12 6 -0.000000285 0.000002253 0.000000114 13 6 0.000000442 0.000001771 0.000000124 14 6 0.000000694 0.000001139 0.000000078 15 6 -0.000000332 -0.000000266 -0.000000157 16 6 0.000000166 -0.000000874 -0.000000020 17 6 -0.000000468 -0.000001528 -0.000000180 18 6 -0.000001559 -0.000001371 -0.000000169 19 6 -0.000001879 -0.000000367 -0.000000175 20 6 -0.000001073 0.000000132 0.000000084 21 6 -0.000000017 0.000000654 0.000000123 22 6 0.000000551 0.000000083 0.000000022 23 6 0.000001415 -0.000000742 0.000000090 24 6 0.000000490 -0.000000411 -0.000000008 25 6 0.000000050 -0.000000675 -0.000000050 26 6 0.000000551 -0.000001020 0.000000007 27 6 0.000000134 -0.000001216 -0.000000047 28 6 -0.000000742 -0.000000996 -0.000000060 29 6 -0.000001318 -0.000000689 -0.000000127 30 6 -0.000000903 -0.000000470 -0.000000094 31 6 -0.000001425 -0.000001271 -0.000000356 32 1 0.000001639 0.000001059 0.000000213 33 1 -0.000000674 0.000002384 0.000000093 34 1 0.000000875 -0.000000993 -0.000000014 35 1 -0.000001880 -0.000001987 -0.000000278 36 1 -0.000000515 0.000001114 0.000000011 37 1 0.000001944 -0.000001024 0.000000068 38 1 0.000001294 -0.000001013 0.000000039 39 1 0.000000546 -0.000001407 -0.000000064 40 1 -0.000002058 -0.000000644 -0.000000198 41 1 -0.000001307 -0.000000284 -0.000000100 42 1 -0.000000293 0.000002081 0.000000108 43 1 0.000000879 0.000002312 0.000000211 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002429 RMS 0.000000964 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000206 RMS 0.000000056 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= -2.46D-11 DEPred=-2.20D-11 R= 1.12D+00 Trust test= 1.12D+00 RLast= 1.23D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 0 0 0 -1 -1 ITU= -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 ITU= 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 ITU= 0 0 -1 -1 0 -1 -1 0 -1 0 0 0 0 -1 -1 0 -1 -1 0 -1 ITU= 0 -1 -1 -1 -1 0 0 0 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 Eigenvalues --- 0.00221 0.00268 0.00364 0.00982 0.01164 Eigenvalues --- 0.01276 0.01558 0.01590 0.01688 0.01818 Eigenvalues --- 0.01867 0.01975 0.01990 0.02057 0.02102 Eigenvalues --- 0.02117 0.02144 0.02158 0.02165 0.02198 Eigenvalues --- 0.02212 0.02226 0.02257 0.02274 0.02391 Eigenvalues --- 0.02466 0.02530 0.02553 0.02601 0.02808 Eigenvalues --- 0.03241 0.03550 0.05079 0.05411 0.05500 Eigenvalues --- 0.05827 0.06322 0.06630 0.07126 0.07309 Eigenvalues --- 0.07927 0.08263 0.09242 0.10426 0.12347 Eigenvalues --- 0.13162 0.15153 0.15855 0.15914 0.15969 Eigenvalues --- 0.15994 0.16002 0.16010 0.16038 0.16131 Eigenvalues --- 0.16734 0.17801 0.19288 0.20636 0.20838 Eigenvalues --- 0.22017 0.22683 0.22863 0.22987 0.23846 Eigenvalues --- 0.24036 0.24290 0.24661 0.24779 0.25018 Eigenvalues --- 0.25125 0.25535 0.25858 0.26033 0.28261 Eigenvalues --- 0.29539 0.30095 0.30459 0.30981 0.32474 Eigenvalues --- 0.33237 0.34041 0.34414 0.34843 0.35014 Eigenvalues --- 0.35158 0.35204 0.35291 0.35391 0.35418 Eigenvalues --- 0.35447 0.35474 0.35625 0.35705 0.35792 Eigenvalues --- 0.36005 0.36223 0.36906 0.40672 0.42211 Eigenvalues --- 0.42425 0.42616 0.44231 0.45842 0.46643 Eigenvalues --- 0.46832 0.47933 0.48364 0.49100 0.50498 Eigenvalues --- 0.51287 0.51421 0.52036 0.52742 0.53523 Eigenvalues --- 0.55032 0.56215 0.56862 0.58200 0.61259 Eigenvalues --- 0.64732 0.68179 1.28582 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 174 173 172 171 170 169 168 167 166 165 RFO step: Lambda=-6.00048157D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.21486852D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004748 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29304 0.00000 0.00000 -0.00000 -0.00000 3.29304 R2 3.24018 0.00000 0.00000 -0.00000 -0.00000 3.24018 R3 2.53678 0.00000 0.00000 -0.00000 -0.00000 2.53678 R4 2.55221 0.00000 0.00000 -0.00000 -0.00000 2.55221 R5 1.84800 -0.00000 0.00000 -0.00000 -0.00000 1.84800 R6 2.60080 0.00000 0.00000 0.00000 0.00000 2.60080 R7 2.55997 0.00000 0.00000 0.00000 0.00000 2.55997 R8 2.49910 -0.00000 0.00000 0.00000 0.00000 2.49910 R9 2.55995 0.00000 0.00000 -0.00000 -0.00000 2.55995 R10 2.49648 0.00000 0.00000 0.00000 0.00000 2.49648 R11 2.53354 0.00000 0.00000 0.00000 0.00000 2.53354 R12 2.74557 -0.00000 0.00000 0.00000 0.00000 2.74557 R13 2.45942 0.00000 0.00000 0.00000 0.00000 2.45942 R14 2.60205 -0.00000 0.00000 -0.00000 -0.00000 2.60205 R15 2.19169 0.00000 0.00000 0.00000 0.00000 2.19169 R16 2.04129 -0.00000 0.00000 -0.00000 -0.00000 2.04129 R17 2.04008 -0.00000 0.00000 -0.00000 -0.00000 2.04008 R18 2.86815 -0.00000 0.00000 -0.00000 -0.00000 2.86815 R19 2.05300 -0.00000 0.00000 -0.00000 -0.00000 2.05300 R20 2.06547 -0.00000 0.00000 -0.00000 -0.00000 2.06547 R21 2.96816 -0.00000 0.00000 -0.00000 -0.00000 2.96815 R22 2.77703 0.00000 0.00000 0.00000 0.00000 2.77704 R23 2.79643 -0.00000 0.00000 -0.00000 -0.00000 2.79643 R24 2.77796 -0.00000 0.00000 -0.00000 -0.00000 2.77796 R25 2.99340 0.00000 0.00000 0.00000 0.00000 2.99341 R26 2.54433 0.00000 0.00000 -0.00000 -0.00000 2.54433 R27 2.04475 -0.00000 0.00000 -0.00000 -0.00000 2.04475 R28 2.73856 -0.00000 0.00000 0.00000 0.00000 2.73856 R29 2.55135 0.00000 0.00000 -0.00000 -0.00000 2.55135 R30 2.05689 -0.00000 0.00000 -0.00000 -0.00000 2.05689 R31 2.52421 0.00000 0.00000 0.00000 0.00000 2.52421 R32 2.79142 0.00000 0.00000 -0.00000 -0.00000 2.79141 R33 2.05062 0.00000 0.00000 -0.00000 -0.00000 2.05062 R34 2.58393 0.00000 0.00000 0.00000 0.00000 2.58393 R35 2.04105 -0.00000 0.00000 -0.00000 -0.00000 2.04105 R36 2.78904 0.00000 0.00000 0.00000 0.00000 2.78904 R37 2.64643 0.00000 0.00000 0.00000 0.00000 2.64643 R38 2.64541 0.00000 0.00000 0.00000 0.00000 2.64541 R39 2.61821 -0.00000 0.00000 -0.00000 -0.00000 2.61821 R40 2.04914 -0.00000 0.00000 -0.00000 -0.00000 2.04914 R41 2.64493 0.00000 0.00000 0.00000 0.00000 2.64493 R42 2.04840 -0.00000 0.00000 -0.00000 -0.00000 2.04840 R43 2.64376 -0.00000 0.00000 -0.00000 -0.00000 2.64376 R44 2.71260 -0.00000 0.00000 -0.00000 -0.00000 2.71260 R45 2.61927 -0.00000 0.00000 -0.00000 -0.00000 2.61927 R46 2.04860 -0.00000 0.00000 -0.00000 -0.00000 2.04860 R47 2.04722 -0.00000 0.00000 -0.00000 -0.00000 2.04722 A1 1.55382 -0.00000 0.00000 0.00000 0.00000 1.55382 A2 1.86579 -0.00000 0.00000 -0.00000 -0.00000 1.86579 A3 1.79398 -0.00000 0.00000 -0.00000 -0.00000 1.79398 A4 1.79334 -0.00000 0.00000 -0.00000 -0.00000 1.79334 A5 1.90975 0.00000 0.00000 0.00000 0.00000 1.90975 A6 2.09552 -0.00000 0.00000 -0.00000 -0.00000 2.09552 A7 2.27767 0.00000 0.00000 0.00000 0.00000 2.27767 A8 1.94989 0.00000 0.00000 0.00000 0.00000 1.94989 A9 2.00092 0.00000 0.00000 0.00000 0.00000 2.00092 A10 2.15845 0.00000 0.00000 0.00000 0.00000 2.15845 A11 2.12382 -0.00000 0.00000 -0.00000 -0.00000 2.12382 A12 1.92676 -0.00000 0.00000 -0.00000 -0.00000 1.92676 A13 2.21229 0.00000 0.00000 0.00000 0.00000 2.21229 A14 2.14413 0.00000 0.00000 0.00000 0.00000 2.14413 A15 1.92572 -0.00000 0.00000 -0.00000 -0.00000 1.92572 A16 1.88882 0.00000 0.00000 0.00000 0.00000 1.88882 A17 1.90501 0.00000 0.00000 0.00000 0.00000 1.90501 A18 1.96050 0.00000 0.00000 0.00000 0.00000 1.96050 A19 1.87661 0.00000 0.00000 0.00000 0.00000 1.87661 A20 1.90664 -0.00000 0.00000 0.00000 0.00000 1.90664 A21 1.97503 0.00000 0.00000 -0.00000 -0.00000 1.97503 A22 2.00789 -0.00000 0.00000 -0.00000 -0.00000 2.00789 A23 2.00664 0.00000 0.00000 -0.00000 -0.00000 2.00664 A24 2.11579 0.00000 0.00000 0.00000 0.00000 2.11579 A25 2.11004 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2.09820 A44 2.19272 0.00000 0.00000 0.00000 0.00000 2.19273 A45 2.02819 -0.00000 0.00000 -0.00000 -0.00000 2.02819 A46 2.13288 -0.00000 0.00000 0.00001 0.00001 2.13288 A47 1.92906 0.00000 0.00000 -0.00000 -0.00000 1.92906 A48 1.94456 -0.00000 0.00000 -0.00000 -0.00000 1.94456 A49 1.99223 -0.00000 0.00000 -0.00000 -0.00000 1.99223 A50 2.19576 0.00000 0.00000 0.00000 0.00000 2.19576 A51 2.09509 -0.00000 0.00000 -0.00000 -0.00000 2.09509 A52 1.93201 0.00000 0.00000 0.00000 0.00000 1.93201 A53 2.10273 -0.00000 0.00000 -0.00000 -0.00000 2.10273 A54 2.24839 0.00000 0.00000 0.00000 0.00000 2.24839 A55 1.99678 -0.00000 0.00000 -0.00000 -0.00000 1.99678 A56 2.07776 -0.00000 0.00000 -0.00000 -0.00000 2.07776 A57 2.20861 0.00000 0.00000 0.00000 0.00000 2.20861 A58 2.11876 0.00000 0.00000 0.00000 0.00000 2.11876 A59 2.08765 -0.00000 0.00000 -0.00000 -0.00000 2.08764 A60 2.07678 -0.00000 0.00000 -0.00000 -0.00000 2.07678 A61 2.10771 -0.00000 0.00000 0.00000 0.00000 2.10771 A62 2.10200 0.00000 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-0.00001 -2.58445 D41 2.44868 0.00000 0.00000 -0.00001 -0.00001 2.44867 D42 -0.10130 -0.00000 0.00000 -0.00001 -0.00001 -0.10132 D43 0.07858 -0.00000 0.00000 0.00001 0.00001 0.07858 D44 2.67211 -0.00000 0.00000 0.00000 0.00000 2.67211 D45 -2.39380 -0.00000 0.00000 0.00001 0.00001 -2.39380 D46 0.19973 -0.00000 0.00000 0.00000 0.00000 0.19974 D47 -2.89632 0.00000 0.00000 -0.00001 -0.00001 -2.89633 D48 0.26216 0.00000 0.00000 -0.00001 -0.00001 0.26215 D49 -0.27479 -0.00000 0.00000 -0.00000 -0.00000 -0.27479 D50 2.88370 -0.00000 0.00000 -0.00000 -0.00000 2.88369 D51 2.28132 -0.00000 0.00000 -0.00001 -0.00001 2.28130 D52 -0.84338 -0.00000 0.00000 -0.00001 -0.00001 -0.84340 D53 0.05888 0.00000 0.00000 0.00001 0.00001 0.05889 D54 3.08811 0.00000 0.00000 0.00001 0.00001 3.08812 D55 -2.51433 0.00000 0.00000 0.00000 0.00000 -2.51433 D56 0.51489 -0.00000 0.00000 0.00000 0.00000 0.51490 D57 1.21944 0.00000 0.00000 0.00001 0.00001 1.21945 D58 -2.03452 -0.00000 0.00000 0.00001 0.00001 -2.03451 D59 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0.00000 0.00000 0.00000 -0.00689 D96 3.13573 -0.00000 0.00000 0.00000 0.00000 3.13573 D97 -0.00478 -0.00000 0.00000 0.00000 0.00000 -0.00478 D98 -3.14010 -0.00000 0.00000 -0.00000 -0.00000 -3.14010 D99 3.12451 0.00000 0.00000 0.00000 0.00000 3.12451 D100 -0.01082 0.00000 0.00000 0.00000 0.00000 -0.01082 D101 -0.00135 0.00000 0.00000 0.00000 0.00000 -0.00135 D102 -3.13954 0.00000 0.00000 -0.00000 -0.00000 -3.13954 D103 3.13399 0.00000 0.00000 0.00000 0.00000 3.13399 D104 -0.00420 0.00000 0.00000 0.00000 0.00000 -0.00420 D105 0.00328 0.00000 0.00000 -0.00000 -0.00000 0.00328 D106 -3.14003 0.00000 0.00000 -0.00000 -0.00000 -3.14003 D107 3.14146 0.00000 0.00000 0.00000 0.00000 3.14146 D108 -0.00185 0.00000 0.00000 0.00000 0.00000 -0.00185 D109 0.00090 -0.00000 0.00000 -0.00000 -0.00000 0.00090 D110 3.14146 0.00000 0.00000 -0.00000 -0.00000 3.14146 D111 -3.13897 -0.00000 0.00000 -0.00000 -0.00000 -3.13897 D112 0.00159 0.00000 0.00000 -0.00000 -0.00000 0.00159 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000238 0.000006 NO RMS Displacement 0.000047 0.000004 NO Predicted change in Energy=-2.711498D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.698584 5.255635 7.297015 2 9 0 -1.098349 8.020824 3.889173 3 9 0 3.916373 9.708285 4.006339 4 8 0 3.114797 5.639117 4.848453 5 1 0 3.293444 5.419489 3.912413 6 7 0 5.245594 7.458534 0.932370 7 7 0 4.379191 6.034009 2.446629 8 7 0 4.970332 7.082097 3.068875 9 7 0 2.057537 7.509887 8.469824 10 7 0 -0.507635 9.397681 15.390518 11 6 0 4.568164 6.309404 1.168467 12 6 0 5.475842 7.918204 2.150815 13 6 0 4.955343 7.170380 4.519006 14 6 0 3.553383 6.928340 5.047700 15 6 0 2.441462 8.032677 4.942317 16 6 0 1.081350 7.560672 4.600065 17 6 0 0.135990 8.437651 4.212776 18 6 0 0.376347 9.857373 4.376325 19 6 0 1.664923 10.258621 4.339063 20 6 0 2.680432 9.398544 4.454165 21 6 0 3.101054 7.551042 6.299578 22 6 0 2.320437 6.882271 7.360410 23 6 0 1.044177 5.475830 8.866482 24 6 0 1.333856 6.725493 9.339874 25 6 0 0.939464 7.282821 10.648352 26 6 0 0.403345 6.470805 11.655530 27 6 0 0.027311 7.009772 12.875252 28 6 0 0.189783 8.380482 13.107062 29 6 0 0.730948 9.201233 12.111697 30 6 0 1.101438 8.651343 10.894524 31 6 0 -0.195919 8.943273 14.369997 32 1 0 4.204462 5.657420 0.387778 33 1 0 5.989664 8.831494 2.410325 34 1 0 0.851262 6.506389 4.679712 35 1 0 -0.454278 10.488422 4.687092 36 1 0 3.741177 8.326409 6.707723 37 1 0 0.481589 4.685491 9.341270 38 1 0 0.286059 5.404502 11.497197 39 1 0 -0.385586 6.374033 13.650063 40 1 0 0.857379 10.262433 12.293592 41 1 0 1.521066 9.280561 10.118879 42 1 0 5.341371 8.145068 4.804008 43 1 0 5.601836 6.391989 4.932293 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.204084 0.000000 3 F 5.964330 5.292324 0.000000 4 O 2.854501 4.933898 4.231998 0.000000 5 H 3.745125 5.104442 4.334817 0.977917 0.000000 6 N 7.612014 7.021714 4.034538 4.815213 4.104784 7 N 5.596228 6.002650 4.018358 2.742879 1.924839 8 N 5.649555 6.195401 2.981029 2.948237 2.507544 9 N 2.566316 5.585968 5.311396 4.210927 5.164032 10 N 9.355679 11.598517 12.217522 11.763671 12.728751 11 C 6.848652 6.514643 4.475572 4.012962 3.153744 12 C 6.916671 6.800912 3.013189 4.248061 3.756284 13 C 4.689356 6.145496 2.789847 2.416797 2.489073 14 C 3.361197 4.916739 2.990701 1.376282 1.906063 15 C 3.715970 3.693171 2.420554 2.488236 2.935188 16 C 3.601071 2.338417 3.605844 2.808732 3.154503 17 C 4.698878 1.342407 3.993548 4.136323 4.378245 18 C 5.608452 2.405194 3.562429 5.051306 5.330992 19 C 5.812098 3.584105 2.341495 4.868412 5.123603 20 C 5.119523 4.061590 1.350569 3.804921 4.062284 21 C 2.868918 4.864743 3.252290 2.400294 3.206102 22 C 1.742603 5.003387 4.667243 2.913137 3.869775 23 C 1.714631 5.986737 7.055790 4.523128 5.441063 24 C 2.542987 6.107671 6.634233 4.952255 5.916331 25 C 3.989637 7.098157 7.672105 6.408796 7.374693 26 C 4.706478 8.060642 9.018468 7.374278 8.331494 27 C 6.081683 9.112571 10.053079 8.708660 9.671045 28 C 6.767407 9.314404 9.923391 9.180164 10.146022 29 C 6.299621 8.505856 8.723581 8.433631 9.385960 30 C 4.982919 7.369637 7.515855 7.048553 7.999978 31 C 8.198468 10.559970 11.175938 10.608397 11.573840 32 H 7.360599 6.779768 5.439347 4.591876 3.648235 33 H 7.421582 7.285883 2.759449 4.939696 4.600831 34 H 3.022022 2.592190 4.483356 2.429862 2.781070 35 H 6.231258 2.672179 4.491618 6.023296 6.351349 36 H 3.734850 5.608798 3.039367 3.327278 4.057636 37 H 2.446450 6.583769 8.092446 5.294204 6.157741 38 H 4.433838 8.163563 9.370949 7.229288 8.159261 39 H 6.779070 9.924461 11.073639 9.500585 10.453145 40 H 7.123302 8.915376 8.851163 9.049922 9.981617 41 H 4.918786 6.874409 6.579026 6.601324 7.521265 42 H 5.275776 6.505563 2.260651 3.352521 3.523880 43 H 4.703041 6.973785 3.833535 2.599848 2.704549 6 7 8 9 10 6 N 0.000000 7 N 2.252311 0.000000 8 N 2.186807 1.354668 0.000000 9 N 8.184104 6.621719 6.151231 0.000000 10 N 15.681134 14.238666 13.681847 7.618391 0.000000 11 C 1.354677 1.321081 2.090537 7.813721 15.413239 12 C 1.322467 2.200077 1.340690 7.195930 14.604129 13 C 3.609881 2.432701 1.452894 4.911365 12.369105 14 C 4.481141 2.871821 2.438675 3.779773 11.382592 15 C 4.926710 3.738706 3.287640 3.586644 10.941906 16 C 5.550077 4.224185 4.206871 3.991310 11.060440 17 C 6.150430 5.186668 5.149457 4.761885 11.237340 18 C 6.428438 5.862132 5.524154 5.009374 11.059168 19 C 5.680427 5.366181 4.757038 4.977236 11.295835 20 C 4.769354 4.270372 3.539576 4.481132 11.391557 21 C 5.780531 4.333617 3.761856 2.408441 9.953788 22 C 7.085783 5.394743 5.047688 1.301468 8.877382 23 C 9.194191 7.255921 7.183804 2.306864 7.768660 24 C 9.301891 7.567631 7.257862 1.376944 6.866001 25 C 10.628920 8.981064 8.587006 2.459193 5.390256 26 C 11.807165 10.040019 9.744830 3.736946 4.831834 27 C 13.040870 11.342272 10.981973 4.876446 3.509251 28 C 13.214929 11.691959 11.193957 5.074487 2.595237 29 C 12.181806 10.805301 10.209592 4.228916 3.510462 30 C 10.855475 9.431915 8.869705 2.845385 4.833228 31 C 14.573412 13.098173 12.564613 6.476473 1.159791 32 H 2.150476 2.100290 3.131220 8.565068 16.164022 33 H 2.150119 3.228136 2.129111 7.343418 14.526557 34 H 5.853145 4.201915 4.460155 4.102080 11.177099 35 H 7.467711 6.944342 6.606669 5.430465 10.758991 36 H 6.030853 4.880480 4.037370 2.570282 9.725788 37 H 10.054606 8.034045 8.076849 3.349663 7.731539 38 H 11.850384 9.953029 9.787408 4.090937 5.633238 39 H 13.950844 12.179312 11.880604 5.838997 3.490921 40 H 12.497826 11.280310 10.588972 4.861902 3.493137 41 H 10.078881 8.807519 8.150659 2.478401 5.649736 42 H 3.933203 3.307506 2.068397 4.962381 12.159527 43 H 4.154974 2.793122 2.085035 5.130875 12.479354 11 12 13 14 15 11 C 0.000000 12 C 2.092158 0.000000 13 C 3.480992 2.537418 0.000000 14 C 4.057254 3.614917 1.517758 0.000000 15 C 4.662025 4.124688 2.691160 1.570680 0.000000 16 C 5.049694 5.043632 3.894447 2.590593 1.479808 17 C 5.782856 5.747654 4.992586 3.828015 2.451823 18 C 6.360013 5.892208 5.311072 4.373047 2.813283 19 C 5.837619 4.978864 4.516245 3.893484 2.433466 20 C 4.888980 3.912946 3.184986 2.686305 1.470031 21 C 5.479268 4.794441 2.598793 1.469544 1.584042 22 C 6.612156 6.178157 3.885783 2.621241 2.680532 23 C 8.507219 8.408628 6.088453 4.794684 4.887631 24 C 8.798056 8.382195 6.045979 4.836343 4.719537 25 C 10.197217 9.653527 7.328629 6.190762 5.947866 26 C 11.284958 10.870364 8.493530 7.334542 7.187530 27 C 12.576116 12.063386 9.702481 8.585475 8.354993 28 C 12.883697 12.173557 9.895939 8.853013 8.476679 29 C 11.951619 11.107627 8.922938 7.939285 7.462666 30 C 10.587684 9.804354 7.595594 6.570093 6.132469 31 C 14.279852 13.510295 11.257027 10.248046 9.831893 32 H 1.080203 3.136216 4.463174 4.873809 5.430824 33 H 3.150208 1.079563 2.876744 4.063644 4.431572 34 H 5.116934 5.456674 4.160552 2.759515 2.219742 35 H 7.420905 6.942986 6.348358 5.372669 3.805409 36 H 5.952779 4.892966 2.757006 2.178426 2.211831 37 H 9.280728 9.332505 7.031598 5.735943 5.864771 38 H 11.217752 10.982141 8.579958 7.388742 7.383733 39 H 13.428852 12.998981 10.608293 9.477520 9.304200 40 H 12.375976 11.388658 9.316559 8.419475 7.843620 41 H 9.910724 8.999240 6.899688 5.948119 5.403807 42 H 4.145440 2.666268 1.086398 2.176399 2.905380 43 H 3.904060 3.175189 1.093001 2.120648 3.560887 16 17 18 19 20 16 C 0.000000 17 C 1.346399 0.000000 18 C 2.412866 1.449183 0.000000 19 C 2.772654 2.381075 1.350117 0.000000 20 C 2.440517 2.730526 2.350615 1.335755 0.000000 21 C 2.639629 3.732616 4.054885 3.638279 2.644945 22 C 3.100817 4.135047 4.640634 4.577988 3.861021 23 C 4.748711 5.590543 6.309154 6.614979 6.126463 24 C 4.819447 5.536561 5.946622 6.131942 5.729627 25 C 6.056328 6.587552 6.803216 7.013473 6.773124 26 C 7.171268 7.702892 8.028474 8.334856 8.100397 27 C 8.360215 8.780042 8.970085 9.279188 9.146583 28 C 8.592786 8.894633 8.856737 9.087423 9.061590 29 C 7.696677 7.958014 7.771245 7.899635 7.904253 30 C 6.388284 6.754518 6.668372 6.773103 6.673061 31 C 9.949601 10.175213 10.051694 10.286521 10.334621 32 H 5.578491 6.238009 6.942808 6.575178 5.731857 33 H 5.522816 6.137543 6.035470 4.945715 3.930628 34 H 1.082034 2.111733 3.398041 3.854521 3.429475 35 H 3.307181 2.186105 1.088457 2.159849 3.326936 36 H 3.478973 4.385716 4.370509 3.695243 2.711674 37 H 5.577222 6.363929 7.170085 7.581698 7.136636 38 H 7.269937 7.892104 8.398990 8.758004 8.443322 39 H 9.244591 9.674344 9.935613 10.295112 10.154440 40 H 8.157207 8.315637 7.942203 7.995416 8.094840 41 H 5.797299 6.124621 5.883878 5.863750 5.783341 42 H 4.304753 5.247014 5.269380 4.266093 2.962125 43 H 4.680917 5.880298 6.294737 5.549959 4.219309 21 22 23 24 25 21 C 0.000000 22 C 1.477153 0.000000 23 C 3.889247 2.423875 0.000000 24 C 3.612190 2.217251 1.367359 0.000000 25 C 4.863769 3.588606 2.539930 1.475898 0.000000 26 C 6.093502 4.721505 3.029758 2.508581 1.400429 27 C 7.278760 5.973957 4.411035 3.779784 2.421913 28 C 7.450189 6.309385 5.210520 4.270784 2.795020 29 C 6.490090 5.520760 4.950572 3.765075 2.421810 30 C 5.130561 4.135884 3.768305 2.485931 1.399889 31 C 8.828363 7.727489 6.621909 5.706215 4.230465 32 H 6.304974 7.325804 9.050348 9.461564 10.889514 33 H 5.010980 6.462665 8.797743 8.609904 9.786112 34 H 2.962571 3.079919 4.316053 4.690204 6.019576 35 H 4.885560 5.277310 6.696174 6.245434 6.910500 36 H 1.085143 2.128388 4.478822 3.909776 4.946436 37 H 4.932024 3.482960 1.080076 2.210875 2.943507 38 H 6.288646 4.841023 2.738703 2.738054 2.162304 39 H 8.220196 6.865901 5.072833 4.653786 3.404691 40 H 6.950821 6.156486 5.889953 4.632647 3.404650 41 H 4.480475 3.741650 4.033845 2.677736 2.146991 42 H 2.758373 4.154021 6.488020 6.216869 7.367266 43 H 3.076814 4.111412 6.090110 6.144400 7.429982 26 27 28 29 30 26 C 0.000000 27 C 1.385499 0.000000 28 C 2.408199 1.399635 0.000000 29 C 2.787589 2.425000 1.399015 0.000000 30 C 2.412719 2.787793 2.408279 1.386057 0.000000 31 C 3.720289 2.454083 1.435446 2.454698 3.721192 32 H 11.919410 13.236860 13.612968 12.730837 11.357114 33 H 11.056836 12.181257 12.176297 11.041169 9.793305 34 H 6.990274 8.252222 8.658522 7.906394 6.579309 35 H 8.089246 8.909484 8.703685 7.628000 6.657877 36 H 6.250214 7.318794 7.318939 6.247378 4.960151 37 H 2.923913 4.254136 5.283871 5.303713 4.304044 38 H 1.084356 2.131402 3.384877 3.871783 3.401476 39 H 2.147076 1.083965 2.156788 3.406798 3.871741 40 H 3.871655 3.406926 2.156191 1.084074 2.147688 41 H 3.391951 3.871096 3.392890 2.145205 1.083341 42 H 8.609914 9.730011 9.774200 8.704815 7.438261 43 H 8.498967 9.723558 10.003563 9.119279 7.804259 31 32 33 34 35 31 C 0.000000 32 H 15.022072 0.000000 33 H 13.465054 4.165620 0.000000 34 H 10.046722 5.512295 6.079425 0.000000 35 H 9.808817 7.970354 7.032316 4.190594 0.000000 36 H 8.636648 6.876034 4.876314 3.972016 5.134111 37 H 6.623882 9.745227 9.775798 5.018212 7.497415 38 H 4.583468 11.782913 11.262621 6.929049 8.530643 39 H 2.674934 14.052412 13.153502 9.056186 9.862442 40 H 2.676019 13.196875 11.227952 8.489939 7.722069 41 H 4.597152 10.724835 8.921425 6.142410 5.904678 42 H 11.081826 5.194617 2.573166 4.781402 6.252562 43 H 11.366322 4.810911 3.530144 4.758659 7.315559 36 37 38 39 40 36 H 0.000000 37 H 5.551285 0.000000 38 H 6.588964 2.281059 0.000000 39 H 8.308912 4.708382 2.454776 0.000000 40 H 6.577720 6.321368 4.955819 4.301701 0.000000 41 H 4.180344 4.774919 4.295211 4.955047 2.476677 42 H 2.493519 7.494858 8.824152 10.685845 8.982387 43 H 3.218103 6.969085 8.504739 10.575871 9.574911 41 42 43 41 H 0.000000 42 H 6.643186 0.000000 43 H 7.203971 1.776959 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3249902 0.0642609 0.0618947 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.0075584310 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2862.9734373759 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ 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-94797.chk" B after Tr= -0.000011 -0.000004 0.000002 Rot= 1.000000 0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36561243. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1785. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 1226 241. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1785. Iteration 1 A^-1*A deviation from orthogonality is 2.28D-15 for 2506 1732. Error on total polarization charges = 0.00838 SCF Done: E(RwB97XD) = -1754.31092692 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 0.000001786 -0.000000323 0.000000155 2 9 -0.000000168 -0.000002445 -0.000000171 3 9 -0.000001459 0.000001083 0.000000014 4 8 0.000001490 0.000000614 0.000000284 5 1 0.000001640 0.000000586 0.000000076 6 7 0.000000188 0.000001863 0.000000142 7 7 0.000001582 0.000001215 0.000000111 8 7 0.000000239 0.000001886 0.000000200 9 7 -0.000000089 -0.000000023 -0.000000158 10 7 -0.000001728 -0.000001412 -0.000000303 11 6 0.000001053 0.000001422 0.000000182 12 6 0.000000260 0.000001821 0.000000127 13 6 0.000000322 0.000001880 0.000000155 14 6 0.000000338 0.000000544 0.000000123 15 6 -0.000000106 0.000000507 0.000000155 16 6 0.000000065 -0.000000885 -0.000000073 17 6 -0.000000488 -0.000001597 -0.000000090 18 6 -0.000001377 -0.000001391 -0.000000221 19 6 -0.000001608 -0.000000621 -0.000000161 20 6 -0.000001272 0.000000334 -0.000000246 21 6 0.000000179 0.000000574 -0.000000043 22 6 0.000000363 0.000000206 0.000000075 23 6 0.000001376 -0.000000598 0.000000032 24 6 0.000000506 -0.000000492 0.000000047 25 6 0.000000067 -0.000000624 -0.000000022 26 6 0.000000593 -0.000000914 -0.000000040 27 6 0.000000171 -0.000001097 -0.000000072 28 6 -0.000000897 -0.000001088 -0.000000190 29 6 -0.000001381 -0.000000760 -0.000000157 30 6 -0.000000904 -0.000000589 -0.000000104 31 6 -0.000001074 -0.000001222 0.000000003 32 1 0.000001607 0.000001086 0.000000165 33 1 -0.000000675 0.000002468 0.000000100 34 1 0.000000821 -0.000001085 0.000000022 35 1 -0.000001978 -0.000001897 -0.000000253 36 1 -0.000000481 0.000001049 0.000000047 37 1 0.000001898 -0.000001064 0.000000103 38 1 0.000001358 -0.000001115 0.000000039 39 1 0.000000575 -0.000001422 -0.000000023 40 1 -0.000002126 -0.000000597 -0.000000204 41 1 -0.000001324 -0.000000265 -0.000000141 42 1 -0.000000300 0.000002126 0.000000104 43 1 0.000000960 0.000002263 0.000000208 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002468 RMS 0.000000969 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000227 RMS 0.000000060 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= 5.46D-12 DEPred=-2.71D-11 R=-2.01D-01 Trust test=-2.01D-01 RLast= 1.36D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 0 0 0 -1 ITU= -1 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 ITU= 0 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 0 0 ITU= -1 0 0 -1 -1 0 -1 -1 0 -1 0 0 0 0 -1 -1 0 -1 -1 0 ITU= -1 0 -1 -1 -1 -1 0 0 0 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 Eigenvalues --- 0.00221 0.00268 0.00364 0.00982 0.01164 Eigenvalues --- 0.01276 0.01558 0.01590 0.01688 0.01818 Eigenvalues --- 0.01867 0.01975 0.01990 0.02057 0.02102 Eigenvalues --- 0.02117 0.02144 0.02158 0.02165 0.02198 Eigenvalues --- 0.02212 0.02226 0.02257 0.02274 0.02391 Eigenvalues --- 0.02466 0.02530 0.02553 0.02601 0.02808 Eigenvalues --- 0.03241 0.03550 0.05079 0.05411 0.05500 Eigenvalues --- 0.05827 0.06322 0.06630 0.07126 0.07309 Eigenvalues --- 0.07927 0.08263 0.09242 0.10426 0.12347 Eigenvalues --- 0.13162 0.15153 0.15855 0.15914 0.15969 Eigenvalues --- 0.15994 0.16002 0.16010 0.16038 0.16131 Eigenvalues --- 0.16734 0.17801 0.19288 0.20636 0.20838 Eigenvalues --- 0.22017 0.22683 0.22863 0.22987 0.23846 Eigenvalues --- 0.24036 0.24290 0.24661 0.24779 0.25018 Eigenvalues --- 0.25125 0.25535 0.25858 0.26033 0.28261 Eigenvalues --- 0.29539 0.30095 0.30459 0.30981 0.32474 Eigenvalues --- 0.33237 0.34041 0.34414 0.34843 0.35014 Eigenvalues --- 0.35158 0.35204 0.35291 0.35391 0.35418 Eigenvalues --- 0.35447 0.35474 0.35625 0.35705 0.35792 Eigenvalues --- 0.36005 0.36223 0.36906 0.40672 0.42211 Eigenvalues --- 0.42425 0.42616 0.44231 0.45842 0.46643 Eigenvalues --- 0.46832 0.47933 0.48364 0.49100 0.50498 Eigenvalues --- 0.51287 0.51421 0.52036 0.52742 0.53523 Eigenvalues --- 0.55032 0.56215 0.56862 0.58200 0.61259 Eigenvalues --- 0.64732 0.68179 1.28582 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 175 174 173 172 171 170 169 168 167 166 RFO step: Lambda=-6.93741945D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.21486834D-03 Quartic linear search produced a step of -0.55825. Iteration 1 RMS(Cart)= 0.00002692 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29304 -0.00000 0.00000 0.00000 0.00000 3.29304 R2 3.24018 -0.00000 0.00000 0.00000 0.00000 3.24018 R3 2.53678 -0.00000 0.00000 -0.00000 0.00000 2.53678 R4 2.55221 -0.00000 0.00000 0.00000 0.00000 2.55221 R5 1.84800 0.00000 0.00000 -0.00000 0.00000 1.84800 R6 2.60080 -0.00000 -0.00000 -0.00000 -0.00000 2.60080 R7 2.55997 -0.00000 -0.00000 0.00000 -0.00000 2.55997 R8 2.49910 0.00000 -0.00000 -0.00000 -0.00000 2.49910 R9 2.55995 0.00000 0.00000 0.00000 0.00000 2.55995 R10 2.49648 -0.00000 -0.00000 -0.00000 -0.00000 2.49648 R11 2.53354 -0.00000 -0.00000 0.00000 -0.00000 2.53354 R12 2.74557 0.00000 -0.00000 0.00000 -0.00000 2.74557 R13 2.45942 -0.00000 -0.00000 -0.00000 -0.00000 2.45942 R14 2.60205 0.00000 0.00000 0.00000 0.00000 2.60205 R15 2.19169 -0.00000 -0.00000 0.00000 -0.00000 2.19169 R16 2.04129 0.00000 0.00000 -0.00000 0.00000 2.04129 R17 2.04008 0.00000 0.00000 -0.00000 0.00000 2.04008 R18 2.86815 0.00000 0.00000 0.00000 0.00000 2.86815 R19 2.05300 0.00000 0.00000 -0.00000 0.00000 2.05300 R20 2.06547 0.00000 0.00000 -0.00000 0.00000 2.06547 R21 2.96815 0.00000 0.00000 0.00000 0.00000 2.96816 R22 2.77704 -0.00000 -0.00000 -0.00000 -0.00000 2.77703 R23 2.79643 0.00000 0.00000 -0.00000 0.00000 2.79643 R24 2.77796 0.00000 0.00000 0.00000 0.00000 2.77796 R25 2.99341 -0.00000 -0.00000 -0.00000 -0.00000 2.99340 R26 2.54433 -0.00000 0.00000 0.00000 0.00000 2.54433 R27 2.04475 0.00000 0.00000 -0.00000 0.00000 2.04475 R28 2.73856 0.00000 -0.00000 -0.00000 -0.00000 2.73856 R29 2.55135 -0.00000 0.00000 0.00000 0.00000 2.55135 R30 2.05689 0.00000 0.00000 -0.00000 0.00000 2.05689 R31 2.52421 -0.00000 -0.00000 0.00000 -0.00000 2.52421 R32 2.79141 -0.00000 0.00000 0.00000 0.00000 2.79141 R33 2.05062 -0.00000 0.00000 0.00000 0.00000 2.05062 R34 2.58393 -0.00000 -0.00000 0.00000 -0.00000 2.58393 R35 2.04105 0.00000 0.00000 -0.00000 0.00000 2.04105 R36 2.78904 -0.00000 -0.00000 0.00000 -0.00000 2.78904 R37 2.64643 -0.00000 -0.00000 0.00000 -0.00000 2.64643 R38 2.64541 -0.00000 -0.00000 0.00000 -0.00000 2.64541 R39 2.61821 0.00000 0.00000 -0.00000 0.00000 2.61821 R40 2.04914 0.00000 0.00000 -0.00000 0.00000 2.04914 R41 2.64493 -0.00000 -0.00000 -0.00000 -0.00000 2.64493 R42 2.04840 0.00000 0.00000 -0.00000 0.00000 2.04840 R43 2.64376 -0.00000 0.00000 -0.00000 0.00000 2.64376 R44 2.71260 0.00000 0.00000 -0.00000 0.00000 2.71260 R45 2.61927 0.00000 0.00000 -0.00000 0.00000 2.61927 R46 2.04860 0.00000 0.00000 -0.00000 0.00000 2.04860 R47 2.04722 0.00000 0.00000 -0.00000 0.00000 2.04722 A1 1.55382 -0.00000 -0.00000 0.00000 -0.00000 1.55382 A2 1.86579 0.00000 0.00000 0.00000 0.00000 1.86579 A3 1.79398 0.00000 0.00000 0.00000 0.00000 1.79398 A4 1.79334 0.00000 0.00000 -0.00000 0.00000 1.79334 A5 1.90975 -0.00000 -0.00000 0.00000 -0.00000 1.90975 A6 2.09552 0.00000 0.00000 -0.00000 0.00000 2.09552 A7 2.27767 -0.00000 -0.00000 0.00000 -0.00000 2.27767 A8 1.94989 -0.00000 -0.00000 0.00000 -0.00000 1.94989 A9 2.00092 -0.00000 -0.00000 0.00000 -0.00000 2.00092 A10 2.15845 -0.00000 -0.00000 0.00000 -0.00000 2.15845 A11 2.12382 0.00000 0.00000 -0.00000 0.00000 2.12382 A12 1.92676 0.00000 0.00000 -0.00000 0.00000 1.92676 A13 2.21229 -0.00000 -0.00000 0.00000 -0.00000 2.21229 A14 2.14413 -0.00000 -0.00000 0.00000 0.00000 2.14413 A15 1.92572 0.00000 0.00000 0.00000 0.00000 1.92572 A16 1.88882 -0.00000 -0.00000 0.00000 -0.00000 1.88882 A17 1.90501 -0.00000 -0.00000 -0.00000 -0.00000 1.90501 A18 1.96050 -0.00000 -0.00000 0.00000 -0.00000 1.96050 A19 1.87661 -0.00000 -0.00000 -0.00000 -0.00000 1.87661 A20 1.90664 0.00000 -0.00000 -0.00000 -0.00000 1.90664 A21 1.97503 0.00000 0.00000 -0.00000 0.00000 1.97503 A22 2.00789 0.00000 0.00000 -0.00000 0.00000 2.00789 A23 2.00664 -0.00000 0.00000 0.00000 0.00000 2.00664 A24 2.11579 -0.00000 -0.00000 0.00000 -0.00000 2.11579 A25 2.11004 0.00000 -0.00000 -0.00000 -0.00000 2.11004 A26 2.02853 -0.00000 -0.00000 -0.00000 -0.00000 2.02853 A27 2.16575 0.00000 -0.00000 -0.00000 -0.00000 2.16575 A28 1.94870 -0.00000 0.00000 0.00000 0.00000 1.94870 A29 2.07591 -0.00000 -0.00000 0.00000 -0.00000 2.07590 A30 2.09364 0.00000 0.00000 0.00000 0.00000 2.09365 A31 2.09916 -0.00000 0.00000 0.00000 0.00000 2.09916 A32 2.08197 0.00000 -0.00000 -0.00000 -0.00000 2.08197 A33 2.10193 0.00000 -0.00000 -0.00000 -0.00000 2.10193 A34 2.10913 0.00000 -0.00000 -0.00000 -0.00000 2.10913 A35 2.07591 0.00000 0.00000 0.00000 0.00000 2.07591 A36 2.08196 -0.00000 -0.00000 -0.00000 -0.00000 2.08196 A37 2.03346 0.00000 0.00000 0.00000 0.00000 2.03346 A38 2.06421 0.00000 -0.00000 0.00000 0.00000 2.06421 A39 2.16991 -0.00000 -0.00000 -0.00000 -0.00000 2.16991 A40 2.13159 0.00000 0.00000 -0.00000 0.00000 2.13159 A41 2.06231 0.00000 -0.00000 -0.00000 -0.00000 2.06231 A42 2.11704 -0.00000 -0.00000 0.00000 -0.00000 2.11704 A43 2.09820 0.00000 0.00000 0.00000 0.00000 2.09820 A44 2.19273 -0.00000 -0.00000 0.00000 -0.00000 2.19273 A45 2.02819 0.00000 0.00000 -0.00000 0.00000 2.02819 A46 2.13288 0.00000 -0.00000 -0.00000 -0.00000 2.13288 A47 1.92906 -0.00000 0.00000 0.00000 0.00000 1.92906 A48 1.94456 0.00000 0.00000 0.00000 0.00000 1.94456 A49 1.99223 0.00000 0.00000 -0.00000 0.00000 1.99223 A50 2.19576 -0.00000 -0.00000 0.00000 -0.00000 2.19576 A51 2.09509 0.00000 0.00000 -0.00000 0.00000 2.09509 A52 1.93201 -0.00000 -0.00000 0.00000 -0.00000 1.93201 A53 2.10273 0.00000 0.00000 -0.00000 0.00000 2.10273 A54 2.24839 -0.00000 -0.00000 0.00000 -0.00000 2.24839 A55 1.99678 0.00000 0.00000 -0.00000 0.00000 1.99678 A56 2.07776 0.00000 0.00000 -0.00000 0.00000 2.07776 A57 2.20861 -0.00000 -0.00000 0.00000 -0.00000 2.20861 A58 2.11876 -0.00000 -0.00000 0.00000 -0.00000 2.11876 A59 2.08764 0.00000 0.00000 -0.00000 0.00000 2.08764 A60 2.07678 0.00000 0.00000 -0.00000 0.00000 2.07678 A61 2.10771 0.00000 -0.00000 -0.00000 -0.00000 2.10771 A62 2.10200 -0.00000 -0.00000 0.00000 -0.00000 2.10200 A63 2.07341 0.00000 0.00000 -0.00000 0.00000 2.07341 A64 2.08894 0.00000 0.00000 0.00000 0.00000 2.08894 A65 2.09960 -0.00000 0.00000 -0.00000 0.00000 2.09960 A66 2.09463 -0.00000 -0.00000 0.00000 -0.00000 2.09463 A67 2.09625 -0.00000 0.00000 0.00000 0.00000 2.09625 A68 2.09265 0.00000 -0.00000 0.00000 -0.00000 2.09265 A69 2.09428 0.00000 0.00000 -0.00000 0.00000 2.09428 A70 2.08913 0.00000 -0.00000 0.00000 -0.00000 2.08913 A71 2.09442 -0.00000 -0.00000 0.00000 -0.00000 2.09442 A72 2.09963 -0.00000 0.00000 -0.00000 0.00000 2.09963 A73 2.10754 -0.00000 -0.00000 0.00000 -0.00000 2.10754 A74 2.07912 0.00000 -0.00000 -0.00000 -0.00000 2.07912 A75 2.09653 0.00000 0.00000 -0.00000 0.00000 2.09653 A76 3.14130 -0.00000 -0.00000 0.00000 -0.00000 3.14130 A77 3.14161 -0.00000 -0.00000 0.00000 -0.00000 3.14161 D1 0.00755 -0.00000 -0.00000 -0.00000 -0.00000 0.00755 D2 3.13404 -0.00000 -0.00000 0.00000 -0.00000 3.13403 D3 -0.00857 0.00000 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0.00003 -0.06914 D76 3.05650 0.00000 0.00003 0.00000 0.00003 3.05653 D77 1.26321 0.00000 0.00003 0.00000 0.00003 1.26324 D78 -1.89431 0.00000 0.00002 0.00000 0.00003 -1.89428 D79 -2.68469 0.00000 0.00003 0.00000 0.00003 -2.68466 D80 0.44098 0.00000 0.00002 0.00000 0.00003 0.44101 D81 0.00826 0.00000 0.00000 0.00000 0.00000 0.00826 D82 3.13970 0.00000 0.00000 -0.00000 -0.00000 3.13970 D83 -3.12139 0.00000 0.00000 -0.00000 0.00000 -3.12139 D84 0.01005 0.00000 0.00000 -0.00000 0.00000 0.01005 D85 -2.95314 0.00000 0.00001 -0.00000 0.00001 -2.95313 D86 0.18892 0.00000 0.00001 -0.00000 0.00001 0.18893 D87 0.19903 0.00000 0.00001 -0.00000 0.00001 0.19904 D88 -2.94210 0.00000 0.00001 -0.00000 0.00001 -2.94209 D89 -3.13229 -0.00000 0.00000 0.00000 0.00000 -3.13229 D90 0.02182 0.00000 0.00000 -0.00000 0.00000 0.02182 D91 0.00884 -0.00000 0.00000 0.00000 0.00000 0.00884 D92 -3.12024 0.00000 0.00000 -0.00000 0.00000 -3.12024 D93 3.13425 -0.00000 -0.00000 0.00000 -0.00000 3.13425 D94 -0.00632 0.00000 -0.00000 -0.00000 -0.00000 -0.00632 D95 -0.00689 -0.00000 -0.00000 0.00000 -0.00000 -0.00689 D96 3.13573 0.00000 -0.00000 -0.00000 -0.00000 3.13573 D97 -0.00478 0.00000 -0.00000 -0.00000 -0.00000 -0.00478 D98 -3.14010 0.00000 0.00000 -0.00000 0.00000 -3.14010 D99 3.12451 -0.00000 -0.00000 0.00000 -0.00000 3.12451 D100 -0.01082 -0.00000 -0.00000 0.00000 -0.00000 -0.01082 D101 -0.00135 -0.00000 -0.00000 0.00000 -0.00000 -0.00135 D102 -3.13954 -0.00000 0.00000 0.00000 0.00000 -3.13954 D103 3.13399 -0.00000 -0.00000 0.00000 -0.00000 3.13399 D104 -0.00420 -0.00000 -0.00000 0.00000 -0.00000 -0.00420 D105 0.00328 -0.00000 0.00000 0.00000 0.00000 0.00328 D106 -3.14003 -0.00000 0.00000 0.00000 0.00000 -3.14003 D107 3.14146 -0.00000 -0.00000 0.00000 -0.00000 3.14146 D108 -0.00185 -0.00000 -0.00000 0.00000 -0.00000 -0.00185 D109 0.00090 0.00000 0.00000 -0.00000 0.00000 0.00090 D110 3.14146 -0.00000 0.00000 -0.00000 0.00000 3.14146 D111 -3.13897 0.00000 0.00000 -0.00000 0.00000 -3.13897 D112 0.00159 -0.00000 0.00000 -0.00000 0.00000 0.00159 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 0.000027 0.000004 NO Predicted change in Energy=-2.476675D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.698623 5.255619 7.297029 2 9 0 -1.098347 8.020853 3.889216 3 9 0 3.916389 9.708280 4.006344 4 8 0 3.114791 5.639115 4.848446 5 1 0 3.293430 5.419489 3.912404 6 7 0 5.245575 7.458533 0.932358 7 7 0 4.379175 6.034007 2.446617 8 7 0 4.970324 7.082089 3.068862 9 7 0 2.057544 7.509883 8.469823 10 7 0 -0.507684 9.397692 15.390492 11 6 0 4.568140 6.309406 1.168454 12 6 0 5.475834 7.918197 2.150803 13 6 0 4.955344 7.170367 4.518995 14 6 0 3.553387 6.928333 5.047697 15 6 0 2.441473 8.032681 4.942330 16 6 0 1.081354 7.560686 4.600090 17 6 0 0.135997 8.437671 4.212808 18 6 0 0.376366 9.857392 4.376355 19 6 0 1.664945 10.258631 4.339082 20 6 0 2.680449 9.398546 4.454178 21 6 0 3.101072 7.551032 6.299582 22 6 0 2.320456 6.882262 7.360414 23 6 0 1.044207 5.475817 8.866491 24 6 0 1.333869 6.725486 9.339876 25 6 0 0.939465 7.282819 10.648348 26 6 0 0.403367 6.470800 11.655535 27 6 0 0.027321 7.009770 12.875251 28 6 0 0.189759 8.380486 13.107047 29 6 0 0.730903 9.201241 12.111674 30 6 0 1.101406 8.651347 10.894506 31 6 0 -0.195955 8.943281 14.369977 32 1 0 4.204430 5.657427 0.387765 33 1 0 5.989661 8.831483 2.410313 34 1 0 0.851258 6.506404 4.679740 35 1 0 -0.454252 10.488447 4.687128 36 1 0 3.741206 8.326392 6.707726 37 1 0 0.481625 4.685475 9.341282 38 1 0 0.286108 5.404492 11.497213 39 1 0 -0.385560 6.374029 13.650069 40 1 0 0.857309 10.262445 12.293557 41 1 0 1.521019 9.280567 10.118854 42 1 0 5.341380 8.145052 4.803998 43 1 0 5.601835 6.391971 4.932274 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.204109 0.000000 3 F 5.964335 5.292325 0.000000 4 O 2.854498 4.933896 4.231998 0.000000 5 H 3.745123 5.104443 4.334816 0.977917 0.000000 6 N 7.612013 7.021721 4.034537 4.815213 4.104783 7 N 5.596226 6.002658 4.018359 2.742880 1.924839 8 N 5.649550 6.195404 2.981028 2.948236 2.507543 9 N 2.566316 5.585938 5.311394 4.210928 5.164032 10 N 9.355678 11.598445 12.217517 11.763671 12.728750 11 C 6.848652 6.514651 4.475572 4.012961 3.153744 12 C 6.916667 6.800917 3.013188 4.248061 3.756283 13 C 4.689346 6.145496 2.789846 2.416797 2.489073 14 C 3.361193 4.916738 2.990701 1.376282 1.906063 15 C 3.715980 3.693172 2.420554 2.488238 2.935191 16 C 3.601088 2.338417 3.605845 2.808733 3.154507 17 C 4.698901 1.342407 3.993549 4.136322 4.378247 18 C 5.608477 2.405194 3.562429 5.051306 5.330993 19 C 5.812117 3.584105 2.341495 4.868411 5.123603 20 C 5.119534 4.061591 1.350569 3.804921 4.062285 21 C 2.868918 4.864742 3.252291 2.400294 3.206103 22 C 1.742603 5.003381 4.667244 2.913137 3.869775 23 C 1.714631 5.986737 7.055792 4.523126 5.441062 24 C 2.542987 6.107646 6.634232 4.952255 5.916330 25 C 3.989637 7.098115 7.672103 6.408796 7.374693 26 C 4.706477 8.060615 9.018466 7.374278 8.331494 27 C 6.081683 9.112532 10.053076 8.708661 9.671044 28 C 6.767406 9.314342 9.923387 9.180165 10.146021 29 C 6.299620 8.505779 8.723576 8.433631 9.385958 30 C 4.982919 7.369567 7.515850 7.048553 7.999976 31 C 8.198468 10.559902 11.175934 10.608398 11.573839 32 H 7.360601 6.779778 5.439347 4.591876 3.648235 33 H 7.421577 7.285886 2.759446 4.939695 4.600830 34 H 3.022034 2.592190 4.483358 2.429862 2.781078 35 H 6.231287 2.672179 4.491618 6.023297 6.351350 36 H 3.734846 5.608799 3.039370 3.327278 4.057636 37 H 2.446450 6.583774 8.092450 5.294201 6.157739 38 H 4.433837 8.163558 9.370947 7.229288 8.159261 39 H 6.779070 9.924432 11.073637 9.500585 10.453145 40 H 7.123301 8.915283 8.851157 9.049922 9.981615 41 H 4.918785 6.874325 6.579021 6.601324 7.521262 42 H 5.275766 6.505562 2.260649 3.352521 3.523880 43 H 4.703024 6.973785 3.833534 2.599848 2.704550 6 7 8 9 10 6 N 0.000000 7 N 2.252311 0.000000 8 N 2.186807 1.354668 0.000000 9 N 8.184104 6.621721 6.151233 0.000000 10 N 15.681135 14.238669 13.681855 7.618391 0.000000 11 C 1.354677 1.321081 2.090537 7.813721 15.413237 12 C 1.322467 2.200077 1.340690 7.195932 14.604135 13 C 3.609881 2.432702 1.452894 4.911370 12.369119 14 C 4.481141 2.871822 2.438675 3.779774 11.382594 15 C 4.926714 3.738713 3.287643 3.586631 10.941886 16 C 5.550084 4.224194 4.206875 3.991286 11.060399 17 C 6.150435 5.186674 5.149459 4.761860 11.237286 18 C 6.428439 5.862136 5.524155 5.009355 11.059118 19 C 5.680425 5.366183 4.757037 4.977225 11.295804 20 C 4.769354 4.270374 3.539576 4.481123 11.391539 21 C 5.780531 4.333619 3.761855 2.408442 9.953790 22 C 7.085783 5.394744 5.047687 1.301468 8.877382 23 C 9.194190 7.255919 7.183801 2.306864 7.768659 24 C 9.301890 7.567632 7.257863 1.376944 6.866000 25 C 10.628919 8.981065 8.587009 2.459193 5.390256 26 C 11.807164 10.040020 9.744830 3.736945 4.831834 27 C 13.040869 11.342273 10.981975 4.876445 3.509251 28 C 13.214929 11.691961 11.193962 5.074487 2.595237 29 C 12.181806 10.805303 10.209600 4.228917 3.510462 30 C 10.855475 9.431917 8.869712 2.845387 4.833229 31 C 14.573412 13.098176 12.564620 6.476473 1.159791 32 H 2.150476 2.100290 3.131220 8.565067 16.164017 33 H 2.150119 3.228136 2.129111 7.343421 14.526566 34 H 5.853157 4.201927 4.460162 4.102051 11.177051 35 H 7.467711 6.944346 6.606670 5.430446 10.758931 36 H 6.030853 4.880480 4.037369 2.570290 9.725800 37 H 10.054605 8.034043 8.076845 3.349663 7.731537 38 H 11.850383 9.953029 9.787406 4.090935 5.633239 39 H 13.950843 12.179313 11.880605 5.838996 3.490920 40 H 12.497826 11.280313 10.588983 4.861904 3.493138 41 H 10.078881 8.807521 8.150668 2.478404 5.649737 42 H 3.933203 3.307506 2.068397 4.962388 12.159545 43 H 4.154974 2.793122 2.085035 5.130885 12.479380 11 12 13 14 15 11 C 0.000000 12 C 2.092158 0.000000 13 C 3.480992 2.537418 0.000000 14 C 4.057256 3.614917 1.517758 0.000000 15 C 4.662031 4.124691 2.691161 1.570681 0.000000 16 C 5.049703 5.043637 3.894447 2.590592 1.479808 17 C 5.782862 5.747658 4.992586 3.828014 2.451823 18 C 6.360015 5.892209 5.311072 4.373047 2.813283 19 C 5.837619 4.978862 4.516245 3.893485 2.433466 20 C 4.888982 3.912946 3.184985 2.686306 1.470031 21 C 5.479270 4.794441 2.598792 1.469544 1.584042 22 C 6.612157 6.178157 3.885782 2.621241 2.680529 23 C 8.507218 8.408627 6.088449 4.794682 4.887632 24 C 8.798055 8.382196 6.045982 4.836342 4.719529 25 C 10.197216 9.653529 7.328636 6.190763 5.947853 26 C 11.284957 10.870364 8.493533 7.334541 7.187521 27 C 12.576115 12.063388 9.702486 8.585475 8.354981 28 C 12.883696 12.173561 9.895951 8.853015 8.476661 29 C 11.951617 11.107633 8.922955 7.939288 7.462645 30 C 10.587682 9.804359 7.595609 6.570096 6.132448 31 C 14.279850 13.510300 11.257040 10.248048 9.831874 32 H 1.080203 3.136216 4.463174 4.873810 5.430830 33 H 3.150208 1.079563 2.876744 4.063644 4.431572 34 H 5.116948 5.456682 4.160553 2.759514 2.219742 35 H 7.420908 6.942986 6.348358 5.372671 3.805409 36 H 5.952780 4.892965 2.757004 2.178426 2.211831 37 H 9.280727 9.332503 7.031594 5.735940 5.864773 38 H 11.217751 10.982138 8.579954 7.388739 7.383730 39 H 13.428851 12.998982 10.608295 9.477519 9.304190 40 H 12.375973 11.388667 9.316580 8.419479 7.843594 41 H 9.910722 8.999247 6.899707 5.948122 5.403781 42 H 4.145440 2.666268 1.086398 2.176399 2.905379 43 H 3.904060 3.175189 1.093001 2.120648 3.560888 16 17 18 19 20 16 C 0.000000 17 C 1.346399 0.000000 18 C 2.412866 1.449183 0.000000 19 C 2.772654 2.381075 1.350117 0.000000 20 C 2.440517 2.730526 2.350615 1.335755 0.000000 21 C 2.639626 3.732616 4.054888 3.638284 2.644947 22 C 3.100810 4.135043 4.640635 4.577991 3.861022 23 C 4.748709 5.590545 6.309163 6.614987 6.126467 24 C 4.819428 5.536542 5.946611 6.131937 5.729622 25 C 6.056300 6.587520 6.803191 7.013459 6.773114 26 C 7.171249 7.702873 8.028462 8.334850 8.100392 27 C 8.360191 8.780013 8.970063 9.279175 9.146574 28 C 8.592749 8.894586 8.856696 9.087399 9.061575 29 C 7.696631 7.957954 7.771190 7.899600 7.904233 30 C 6.388240 6.754462 6.668322 6.773072 6.673043 31 C 9.949562 10.175161 10.051649 10.286493 10.334604 32 H 5.578502 6.238017 6.942811 6.575178 5.731859 33 H 5.522818 6.137545 6.035469 4.945712 3.930627 34 H 1.082034 2.111733 3.398041 3.854521 3.429475 35 H 3.307181 2.186105 1.088457 2.159849 3.326936 36 H 3.478972 4.385719 4.370515 3.695251 2.711679 37 H 5.577223 6.363936 7.170098 7.581709 7.136642 38 H 7.269931 7.892101 8.398993 8.758007 8.443322 39 H 9.244572 9.674324 9.935599 10.295105 10.154434 40 H 8.157153 8.315563 7.942133 7.995371 8.094815 41 H 5.797245 6.124551 5.883813 5.863709 5.783316 42 H 4.304751 5.247013 5.269378 4.266092 2.962124 43 H 4.680918 5.880298 6.294737 5.549958 4.219309 21 22 23 24 25 21 C 0.000000 22 C 1.477153 0.000000 23 C 3.889247 2.423875 0.000000 24 C 3.612191 2.217251 1.367359 0.000000 25 C 4.863770 3.588606 2.539929 1.475897 0.000000 26 C 6.093501 4.721503 3.029758 2.508581 1.400429 27 C 7.278760 5.973956 4.411035 3.779784 2.421913 28 C 7.450190 6.309385 5.210519 4.270784 2.795020 29 C 6.490092 5.520761 4.950571 3.765075 2.421810 30 C 5.130564 4.135885 3.768303 2.485931 1.399889 31 C 8.828365 7.727489 6.621908 5.706215 4.230465 32 H 6.304976 7.325805 9.050347 9.461562 10.889512 33 H 5.010979 6.462664 8.797741 8.609905 9.786116 34 H 2.962566 3.079906 4.316042 4.690178 6.019541 35 H 4.885565 5.277313 6.696187 6.245423 6.910473 36 H 1.085143 2.128389 4.478822 3.909780 4.946443 37 H 4.932024 3.482960 1.080076 2.210874 2.943506 38 H 6.288643 4.841021 2.738704 2.738053 2.162304 39 H 8.220195 6.865900 5.072834 4.653786 3.404691 40 H 6.950826 6.156487 5.889952 4.632647 3.404650 41 H 4.480480 3.741651 4.033843 2.677736 2.146991 42 H 2.758371 4.154021 6.488017 6.216873 7.367275 43 H 3.076812 4.111411 6.090105 6.144406 7.429994 26 27 28 29 30 26 C 0.000000 27 C 1.385499 0.000000 28 C 2.408199 1.399635 0.000000 29 C 2.787589 2.425000 1.399015 0.000000 30 C 2.412719 2.787793 2.408279 1.386057 0.000000 31 C 3.720289 2.454083 1.435446 2.454698 3.721193 32 H 11.919409 13.236857 13.612964 12.730830 11.357109 33 H 11.056836 12.181259 12.176304 11.041179 9.793314 34 H 6.990249 8.252191 8.658480 7.906343 6.579260 35 H 8.089233 8.909459 8.703637 7.627933 6.657818 36 H 6.250216 7.318798 7.318949 6.247394 4.960167 37 H 2.923913 4.254136 5.283869 5.303710 4.304041 38 H 1.084356 2.131403 3.384877 3.871783 3.401476 39 H 2.147077 1.083965 2.156788 3.406798 3.871741 40 H 3.871655 3.406926 2.156191 1.084074 2.147689 41 H 3.391951 3.871096 3.392890 2.145205 1.083341 42 H 8.609916 9.730017 9.774214 8.704835 7.438279 43 H 8.498972 9.723568 10.003584 9.119307 7.804284 31 32 33 34 35 31 C 0.000000 32 H 15.022067 0.000000 33 H 13.465062 4.165620 0.000000 34 H 10.046677 5.512311 6.079430 0.000000 35 H 9.808762 7.970358 7.032313 4.190594 0.000000 36 H 8.636659 6.876036 4.876313 3.972012 5.134118 37 H 6.623880 9.745227 9.775795 5.018205 7.497433 38 H 4.583469 11.782914 11.262617 6.929036 8.530650 39 H 2.674934 14.052411 13.153503 9.056161 9.862427 40 H 2.676019 13.196867 11.227965 8.489882 7.721984 41 H 4.597153 10.724828 8.921437 6.142354 5.904601 42 H 11.081842 5.194617 2.573165 4.781402 6.252561 43 H 11.366345 4.810911 3.530144 4.758660 7.315559 36 37 38 39 40 36 H 0.000000 37 H 5.551284 0.000000 38 H 6.588959 2.281063 0.000000 39 H 8.308913 4.708383 2.454777 0.000000 40 H 6.577741 6.321365 4.955819 4.301701 0.000000 41 H 4.180367 4.774916 4.295211 4.955047 2.476677 42 H 2.493517 7.494854 8.824148 10.685848 8.982413 43 H 3.218098 6.969077 8.504734 10.575877 9.574946 41 42 43 41 H 0.000000 42 H 6.643211 0.000000 43 H 7.204003 1.776959 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3249911 0.0642611 0.0618947 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.0080285806 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2862.9739075176 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Lowest energy guess from the checkpoint file: "/tmp/Gau-94797.chk" B after Tr= 0.000011 -0.000010 0.000007 Rot= 1.000000 0.000000 -0.000000 -0.000001 Ang= 0.00 deg. B after Tr= 0.000007 0.000002 -0.000001 Rot= 1.000000 -0.000000 0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36561243. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 364. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 1807 1314. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 364. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2296 1530. Error on total polarization charges = 0.00838 SCF Done: E(RwB97XD) = -1754.31092692 A.U. after 2 cycles NFock= 2 Conv=0.68D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001527 -0.000000273 0.000000068 2 9 -0.000000109 -0.000002423 -0.000000174 3 9 -0.000001430 0.000001034 -0.000000001 4 8 0.000001448 0.000000517 0.000000139 5 1 0.000001638 0.000000637 0.000000191 6 7 0.000000372 0.000001807 0.000000132 7 7 0.000001256 0.000001327 0.000000186 8 7 0.000000511 0.000001740 0.000000147 9 7 0.000000069 -0.000000025 0.000000038 10 7 -0.000001575 -0.000001436 -0.000000238 11 6 0.000001154 0.000001367 0.000000175 12 6 -0.000000048 0.000002051 0.000000124 13 6 0.000000414 0.000001830 0.000000112 14 6 0.000000534 0.000000799 0.000000105 15 6 -0.000000157 0.000000173 -0.000000001 16 6 0.000000070 -0.000000893 -0.000000071 17 6 -0.000000598 -0.000001586 -0.000000154 18 6 -0.000001450 -0.000001343 -0.000000217 19 6 -0.000001650 -0.000000609 -0.000000106 20 6 -0.000001151 0.000000367 -0.000000153 21 6 0.000000059 0.000000635 0.000000103 22 6 0.000000464 0.000000141 0.000000030 23 6 0.000001378 -0.000000657 0.000000061 24 6 0.000000502 -0.000000462 0.000000008 25 6 0.000000056 -0.000000650 -0.000000038 26 6 0.000000590 -0.000000965 -0.000000032 27 6 0.000000173 -0.000001228 -0.000000055 28 6 -0.000000791 -0.000001083 -0.000000181 29 6 -0.000001330 -0.000000682 -0.000000205 30 6 -0.000000923 -0.000000543 -0.000000121 31 6 -0.000001336 -0.000001161 -0.000000026 32 1 0.000001626 0.000001068 0.000000189 33 1 -0.000000671 0.000002428 0.000000097 34 1 0.000000853 -0.000001083 -0.000000015 35 1 -0.000001950 -0.000001932 -0.000000246 36 1 -0.000000521 0.000001097 0.000000018 37 1 0.000001916 -0.000001035 0.000000077 38 1 0.000001336 -0.000001062 0.000000046 39 1 0.000000579 -0.000001417 -0.000000024 40 1 -0.000002106 -0.000000604 -0.000000194 41 1 -0.000001340 -0.000000269 -0.000000123 42 1 -0.000000298 0.000002114 0.000000110 43 1 0.000000911 0.000002290 0.000000217 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002428 RMS 0.000000963 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 0.000000039 Search for a local minimum. Step number 176 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 176 DE= -2.46D-11 DEPred=-2.48D-11 R= 9.92D-01 Trust test= 9.92D-01 RLast= 7.78D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 0 0 0 ITU= -1 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 ITU= -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 0 ITU= 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 0 0 0 -1 -1 0 -1 -1 ITU= 0 -1 0 -1 -1 -1 -1 0 0 0 -1 -1 0 -1 -1 0 0 -1 -1 0 Eigenvalues --- 0.00221 0.00268 0.00364 0.00982 0.01164 Eigenvalues --- 0.01276 0.01558 0.01590 0.01688 0.01818 Eigenvalues --- 0.01867 0.01975 0.01990 0.02057 0.02102 Eigenvalues --- 0.02117 0.02144 0.02158 0.02165 0.02198 Eigenvalues --- 0.02212 0.02226 0.02257 0.02274 0.02391 Eigenvalues --- 0.02466 0.02530 0.02553 0.02601 0.02808 Eigenvalues --- 0.03241 0.03550 0.05079 0.05411 0.05500 Eigenvalues --- 0.05827 0.06322 0.06630 0.07126 0.07309 Eigenvalues --- 0.07927 0.08263 0.09242 0.10426 0.12347 Eigenvalues --- 0.13162 0.15153 0.15855 0.15914 0.15969 Eigenvalues --- 0.15994 0.16002 0.16010 0.16038 0.16131 Eigenvalues --- 0.16734 0.17801 0.19288 0.20636 0.20838 Eigenvalues --- 0.22017 0.22683 0.22863 0.22987 0.23846 Eigenvalues --- 0.24036 0.24290 0.24661 0.24779 0.25018 Eigenvalues --- 0.25125 0.25535 0.25858 0.26033 0.28261 Eigenvalues --- 0.29539 0.30095 0.30459 0.30981 0.32474 Eigenvalues --- 0.33237 0.34041 0.34414 0.34843 0.35014 Eigenvalues --- 0.35158 0.35204 0.35291 0.35391 0.35418 Eigenvalues --- 0.35447 0.35474 0.35625 0.35705 0.35792 Eigenvalues --- 0.36005 0.36223 0.36906 0.40672 0.42211 Eigenvalues --- 0.42425 0.42616 0.44231 0.45842 0.46643 Eigenvalues --- 0.46832 0.47933 0.48364 0.49100 0.50498 Eigenvalues --- 0.51287 0.51421 0.52036 0.52742 0.53523 Eigenvalues --- 0.55032 0.56215 0.56862 0.58200 0.61259 Eigenvalues --- 0.64732 0.68179 1.28582 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 176 175 174 173 172 171 170 169 168 167 RFO step: Lambda=-3.23072733D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.21486844D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001669 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29304 -0.00000 0.00000 0.00000 0.00000 3.29304 R2 3.24018 0.00000 0.00000 -0.00000 -0.00000 3.24018 R3 2.53678 -0.00000 0.00000 -0.00000 -0.00000 2.53678 R4 2.55221 -0.00000 0.00000 -0.00000 -0.00000 2.55221 R5 1.84800 -0.00000 0.00000 -0.00000 -0.00000 1.84800 R6 2.60080 0.00000 0.00000 0.00000 0.00000 2.60080 R7 2.55997 -0.00000 0.00000 0.00000 0.00000 2.55997 R8 2.49910 0.00000 0.00000 -0.00000 -0.00000 2.49910 R9 2.55995 -0.00000 0.00000 0.00000 0.00000 2.55995 R10 2.49648 0.00000 0.00000 -0.00000 -0.00000 2.49648 R11 2.53354 -0.00000 0.00000 0.00000 0.00000 2.53354 R12 2.74557 -0.00000 0.00000 -0.00000 -0.00000 2.74557 R13 2.45942 -0.00000 0.00000 0.00000 0.00000 2.45942 R14 2.60205 -0.00000 0.00000 -0.00000 -0.00000 2.60205 R15 2.19169 -0.00000 0.00000 -0.00000 -0.00000 2.19169 R16 2.04129 0.00000 0.00000 -0.00000 -0.00000 2.04129 R17 2.04008 0.00000 0.00000 -0.00000 -0.00000 2.04008 R18 2.86815 0.00000 0.00000 0.00000 0.00000 2.86815 R19 2.05300 0.00000 0.00000 0.00000 0.00000 2.05300 R20 2.06547 -0.00000 0.00000 -0.00000 -0.00000 2.06547 R21 2.96816 0.00000 0.00000 -0.00000 -0.00000 2.96816 R22 2.77703 -0.00000 0.00000 0.00000 0.00000 2.77703 R23 2.79643 0.00000 0.00000 0.00000 0.00000 2.79643 R24 2.77796 -0.00000 0.00000 0.00000 0.00000 2.77796 R25 2.99340 0.00000 0.00000 0.00000 0.00000 2.99341 R26 2.54433 0.00000 0.00000 -0.00000 -0.00000 2.54433 R27 2.04475 0.00000 0.00000 0.00000 0.00000 2.04475 R28 2.73856 0.00000 0.00000 0.00000 0.00000 2.73856 R29 2.55135 0.00000 0.00000 -0.00000 -0.00000 2.55135 R30 2.05689 0.00000 0.00000 0.00000 0.00000 2.05689 R31 2.52421 -0.00000 0.00000 -0.00000 -0.00000 2.52421 R32 2.79141 -0.00000 0.00000 -0.00000 -0.00000 2.79141 R33 2.05062 -0.00000 0.00000 -0.00000 -0.00000 2.05062 R34 2.58393 -0.00000 0.00000 0.00000 0.00000 2.58393 R35 2.04105 -0.00000 0.00000 -0.00000 -0.00000 2.04105 R36 2.78904 -0.00000 0.00000 0.00000 0.00000 2.78904 R37 2.64643 -0.00000 0.00000 0.00000 0.00000 2.64643 R38 2.64541 -0.00000 0.00000 0.00000 0.00000 2.64541 R39 2.61821 0.00000 0.00000 0.00000 0.00000 2.61821 R40 2.04914 -0.00000 0.00000 -0.00000 -0.00000 2.04914 R41 2.64493 0.00000 0.00000 0.00000 0.00000 2.64493 R42 2.04840 0.00000 0.00000 0.00000 0.00000 2.04840 R43 2.64376 0.00000 0.00000 0.00000 0.00000 2.64376 R44 2.71260 0.00000 0.00000 0.00000 0.00000 2.71260 R45 2.61927 0.00000 0.00000 0.00000 0.00000 2.61927 R46 2.04860 0.00000 0.00000 0.00000 0.00000 2.04860 R47 2.04722 -0.00000 0.00000 -0.00000 -0.00000 2.04722 A1 1.55382 -0.00000 0.00000 0.00000 0.00000 1.55382 A2 1.86579 -0.00000 0.00000 0.00000 0.00000 1.86579 A3 1.79398 -0.00000 0.00000 -0.00000 -0.00000 1.79398 A4 1.79334 0.00000 0.00000 -0.00000 -0.00000 1.79334 A5 1.90975 0.00000 0.00000 -0.00000 -0.00000 1.90975 A6 2.09552 -0.00000 0.00000 -0.00000 -0.00000 2.09552 A7 2.27767 0.00000 0.00000 0.00000 0.00000 2.27767 A8 1.94989 0.00000 0.00000 0.00000 0.00000 1.94989 A9 2.00092 0.00000 0.00000 0.00000 0.00000 2.00092 A10 2.15845 -0.00000 0.00000 -0.00000 -0.00000 2.15845 A11 2.12382 -0.00000 0.00000 -0.00000 -0.00000 2.12382 A12 1.92676 0.00000 0.00000 0.00000 0.00000 1.92676 A13 2.21229 -0.00000 0.00000 0.00000 0.00000 2.21229 A14 2.14413 -0.00000 0.00000 -0.00000 -0.00000 2.14413 A15 1.92572 0.00000 0.00000 0.00000 0.00000 1.92572 A16 1.88882 -0.00000 0.00000 0.00000 0.00000 1.88882 A17 1.90501 -0.00000 0.00000 -0.00000 -0.00000 1.90501 A18 1.96050 -0.00000 0.00000 -0.00000 -0.00000 1.96050 A19 1.87661 -0.00000 0.00000 -0.00000 -0.00000 1.87661 A20 1.90664 0.00000 0.00000 -0.00000 -0.00000 1.90664 A21 1.97503 0.00000 0.00000 0.00000 0.00000 1.97503 A22 2.00789 0.00000 0.00000 -0.00000 -0.00000 2.00789 A23 2.00664 0.00000 0.00000 -0.00000 -0.00000 2.00664 A24 2.11579 -0.00000 0.00000 0.00000 0.00000 2.11579 A25 2.11004 -0.00000 0.00000 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0.00000 0.00000 0.00000 0.00000 2.19273 A45 2.02819 0.00000 0.00000 -0.00000 -0.00000 2.02819 A46 2.13288 0.00000 0.00000 0.00000 0.00000 2.13288 A47 1.92906 -0.00000 0.00000 0.00000 0.00000 1.92906 A48 1.94456 -0.00000 0.00000 -0.00000 -0.00000 1.94456 A49 1.99223 0.00000 0.00000 -0.00000 -0.00000 1.99223 A50 2.19576 0.00000 0.00000 0.00000 0.00000 2.19576 A51 2.09509 -0.00000 0.00000 -0.00000 -0.00000 2.09509 A52 1.93201 -0.00000 0.00000 0.00000 0.00000 1.93201 A53 2.10273 -0.00000 0.00000 -0.00000 -0.00000 2.10273 A54 2.24839 0.00000 0.00000 0.00000 0.00000 2.24839 A55 1.99678 -0.00000 0.00000 -0.00000 -0.00000 1.99678 A56 2.07776 -0.00000 0.00000 -0.00000 -0.00000 2.07776 A57 2.20861 0.00000 0.00000 0.00000 0.00000 2.20861 A58 2.11876 0.00000 0.00000 0.00000 0.00000 2.11876 A59 2.08764 -0.00000 0.00000 -0.00000 -0.00000 2.08764 A60 2.07678 0.00000 0.00000 -0.00000 -0.00000 2.07678 A61 2.10771 0.00000 0.00000 0.00000 0.00000 2.10771 A62 2.10200 -0.00000 0.00000 0.00000 0.00000 2.10200 A63 2.07341 -0.00000 0.00000 -0.00000 -0.00000 2.07341 A64 2.08894 -0.00000 0.00000 -0.00000 -0.00000 2.08894 A65 2.09960 0.00000 0.00000 0.00000 0.00000 2.09960 A66 2.09463 -0.00000 0.00000 0.00000 0.00000 2.09463 A67 2.09625 -0.00000 0.00000 0.00000 0.00000 2.09625 A68 2.09265 0.00000 0.00000 0.00000 0.00000 2.09265 A69 2.09428 0.00000 0.00000 -0.00000 -0.00000 2.09428 A70 2.08913 -0.00000 0.00000 -0.00000 -0.00000 2.08913 A71 2.09442 -0.00000 0.00000 0.00000 0.00000 2.09442 A72 2.09963 0.00000 0.00000 0.00000 0.00000 2.09963 A73 2.10754 0.00000 0.00000 0.00000 0.00000 2.10754 A74 2.07912 -0.00000 0.00000 0.00000 0.00000 2.07912 A75 2.09653 -0.00000 0.00000 -0.00000 -0.00000 2.09653 A76 3.14130 -0.00000 0.00000 0.00000 0.00000 3.14130 A77 3.14161 0.00000 0.00000 0.00000 0.00000 3.14161 D1 0.00755 -0.00000 0.00000 -0.00000 -0.00000 0.00755 D2 3.13403 -0.00000 0.00000 -0.00000 -0.00000 3.13403 D3 -0.00857 0.00000 0.00000 0.00000 0.00000 -0.00857 D4 3.12223 0.00000 0.00000 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-0.00000 -2.58445 D41 2.44868 -0.00000 0.00000 -0.00000 -0.00000 2.44868 D42 -0.10131 -0.00000 0.00000 -0.00000 -0.00000 -0.10131 D43 0.07858 0.00000 0.00000 0.00000 0.00000 0.07858 D44 2.67211 -0.00000 0.00000 -0.00000 -0.00000 2.67211 D45 -2.39380 0.00000 0.00000 0.00000 0.00000 -2.39380 D46 0.19973 0.00000 0.00000 0.00000 0.00000 0.19973 D47 -2.89633 -0.00000 0.00000 -0.00000 -0.00000 -2.89633 D48 0.26216 -0.00000 0.00000 -0.00001 -0.00001 0.26215 D49 -0.27479 -0.00000 0.00000 -0.00000 -0.00000 -0.27479 D50 2.88369 -0.00000 0.00000 -0.00000 -0.00000 2.88369 D51 2.28131 0.00000 0.00000 -0.00001 -0.00001 2.28131 D52 -0.84339 -0.00000 0.00000 -0.00001 -0.00001 -0.84340 D53 0.05889 -0.00000 0.00000 0.00001 0.00001 0.05889 D54 3.08812 0.00000 0.00000 0.00001 0.00001 3.08812 D55 -2.51433 0.00000 0.00000 0.00000 0.00000 -2.51433 D56 0.51490 0.00000 0.00000 0.00000 0.00000 0.51490 D57 1.21944 -0.00000 0.00000 0.00001 0.00001 1.21945 D58 -2.03451 -0.00000 0.00000 0.00001 0.00001 -2.03451 D59 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0.00000 -0.00689 D96 3.13573 0.00000 0.00000 0.00000 0.00000 3.13573 D97 -0.00478 0.00000 0.00000 0.00000 0.00000 -0.00477 D98 -3.14010 0.00000 0.00000 0.00000 0.00000 -3.14010 D99 3.12451 -0.00000 0.00000 -0.00000 -0.00000 3.12451 D100 -0.01082 -0.00000 0.00000 -0.00000 -0.00000 -0.01082 D101 -0.00135 -0.00000 0.00000 -0.00000 -0.00000 -0.00135 D102 -3.13954 0.00000 0.00000 0.00000 0.00000 -3.13954 D103 3.13399 -0.00000 0.00000 -0.00000 -0.00000 3.13399 D104 -0.00420 0.00000 0.00000 0.00000 0.00000 -0.00420 D105 0.00328 -0.00000 0.00000 -0.00000 -0.00000 0.00328 D106 -3.14003 -0.00000 0.00000 -0.00000 -0.00000 -3.14003 D107 3.14146 -0.00000 0.00000 -0.00000 -0.00000 3.14146 D108 -0.00185 -0.00000 0.00000 -0.00000 -0.00000 -0.00185 D109 0.00090 0.00000 0.00000 0.00000 0.00000 0.00090 D110 3.14146 0.00000 0.00000 0.00000 0.00000 3.14146 D111 -3.13897 0.00000 0.00000 0.00000 0.00000 -3.13897 D112 0.00159 -0.00000 0.00000 -0.00000 -0.00000 0.00159 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000079 0.000006 NO RMS Displacement 0.000017 0.000004 NO Predicted change in Energy=-6.531924D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.698591 5.255631 7.297017 2 9 0 -1.098349 8.020847 3.889186 3 9 0 3.916381 9.708284 4.006339 4 8 0 3.114788 5.639117 4.848447 5 1 0 3.293437 5.419489 3.912407 6 7 0 5.245595 7.458527 0.932368 7 7 0 4.379191 6.034002 2.446626 8 7 0 4.970332 7.082090 3.068872 9 7 0 2.057533 7.509887 8.469821 10 7 0 -0.507642 9.397681 15.390513 11 6 0 4.568165 6.309398 1.168464 12 6 0 5.475843 7.918196 2.150813 13 6 0 4.955340 7.170373 4.519004 14 6 0 3.553380 6.928337 5.047697 15 6 0 2.441465 8.032682 4.942321 16 6 0 1.081349 7.560683 4.600072 17 6 0 0.135992 8.437667 4.212787 18 6 0 0.376357 9.857388 4.376338 19 6 0 1.664935 10.258629 4.339072 20 6 0 2.680440 9.398548 4.454170 21 6 0 3.101057 7.551038 6.299578 22 6 0 2.320437 6.882269 7.360408 23 6 0 1.044182 5.475826 8.866483 24 6 0 1.333854 6.725491 9.339872 25 6 0 0.939461 7.282820 10.648349 26 6 0 0.403368 6.470799 11.655537 27 6 0 0.027334 7.009766 12.875259 28 6 0 0.189777 8.380481 13.107058 29 6 0 0.730915 9.201238 12.111683 30 6 0 1.101408 8.651348 10.894510 31 6 0 -0.195925 8.943272 14.369993 32 1 0 4.204463 5.657413 0.387775 33 1 0 5.989665 8.831486 2.410323 34 1 0 0.851257 6.506401 4.679717 35 1 0 -0.454264 10.488440 4.687110 36 1 0 3.741187 8.326399 6.707725 37 1 0 0.481596 4.685487 9.341272 38 1 0 0.286106 5.404492 11.497213 39 1 0 -0.385541 6.374024 13.650078 40 1 0 0.857324 10.262442 12.293569 41 1 0 1.521015 9.280569 10.118857 42 1 0 5.341372 8.145060 4.804006 43 1 0 5.601831 6.391980 4.932291 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.204095 0.000000 3 F 5.964334 5.292323 0.000000 4 O 2.854500 4.933897 4.231999 0.000000 5 H 3.745126 5.104448 4.334818 0.977917 0.000000 6 N 7.612014 7.021724 4.034540 4.815212 4.104782 7 N 5.596228 6.002665 4.018363 2.742880 1.924839 8 N 5.649553 6.195407 2.981032 2.948237 2.507543 9 N 2.566316 5.585954 5.311397 4.210928 5.164033 10 N 9.355679 11.598497 12.217524 11.763671 12.728752 11 C 6.848653 6.514658 4.475576 4.012961 3.153744 12 C 6.916669 6.800918 3.013190 4.248060 3.756282 13 C 4.689351 6.145497 2.789848 2.416798 2.489072 14 C 3.361195 4.916738 2.990702 1.376282 1.906064 15 C 3.715975 3.693172 2.420554 2.488238 2.935193 16 C 3.601079 2.338417 3.605844 2.808732 3.154509 17 C 4.698888 1.342406 3.993548 4.136323 4.378251 18 C 5.608462 2.405194 3.562429 5.051307 5.330998 19 C 5.812105 3.584104 2.341495 4.868411 5.123607 20 C 5.119529 4.061590 1.350569 3.804922 4.062288 21 C 2.868918 4.864743 3.252293 2.400294 3.206103 22 C 1.742603 5.003383 4.667245 2.913138 3.869776 23 C 1.714631 5.986740 7.055794 4.523128 5.441064 24 C 2.542987 6.107662 6.634235 4.952255 5.916332 25 C 3.989637 7.098143 7.672107 6.408796 7.374694 26 C 4.706478 8.060646 9.018470 7.374277 8.331495 27 C 6.081683 9.112571 10.053081 8.708660 9.671045 28 C 6.767406 9.314385 9.923393 9.180165 10.146023 29 C 6.299620 8.505820 8.723582 8.433632 9.385961 30 C 4.982919 7.369601 7.515856 7.048554 7.999979 31 C 8.198468 10.559951 11.175940 10.608398 11.573841 32 H 7.360602 6.779788 5.439352 4.591876 3.648235 33 H 7.421579 7.285885 2.759447 4.939695 4.600829 34 H 3.022029 2.592190 4.483356 2.429861 2.781076 35 H 6.231268 2.672180 4.491618 6.023296 6.351354 36 H 3.734847 5.608799 3.039372 3.327277 4.057636 37 H 2.446450 6.583776 8.092451 5.294204 6.157742 38 H 4.433838 8.163584 9.370951 7.229286 8.159261 39 H 6.779070 9.924472 11.073642 9.500584 10.453145 40 H 7.123301 8.915327 8.851164 9.049923 9.981618 41 H 4.918785 6.874356 6.579027 6.601326 7.521266 42 H 5.275771 6.505562 2.260651 3.352522 3.523880 43 H 4.703032 6.973786 3.833536 2.599849 2.704549 6 7 8 9 10 6 N 0.000000 7 N 2.252311 0.000000 8 N 2.186807 1.354668 0.000000 9 N 8.184105 6.621722 6.151232 0.000000 10 N 15.681137 14.238669 13.681850 7.618391 0.000000 11 C 1.354677 1.321081 2.090537 7.813723 15.413242 12 C 1.322467 2.200077 1.340690 7.195931 14.604131 13 C 3.609881 2.432701 1.452894 4.911366 12.369107 14 C 4.481141 2.871823 2.438676 3.779774 11.382592 15 C 4.926716 3.738716 3.287644 3.586638 10.941900 16 C 5.550084 4.224197 4.206876 3.991299 11.060429 17 C 6.150440 5.186682 5.149463 4.761873 11.237324 18 C 6.428449 5.862146 5.524161 5.009363 11.059152 19 C 5.680435 5.366192 4.757043 4.977229 11.295826 20 C 4.769360 4.270381 3.539580 4.481128 11.391554 21 C 5.780532 4.333620 3.761856 2.408441 9.953789 22 C 7.085784 5.394746 5.047688 1.301468 8.877382 23 C 9.194191 7.255922 7.183803 2.306864 7.768660 24 C 9.301892 7.567633 7.257863 1.376944 6.866001 25 C 10.628921 8.981066 8.587007 2.459193 5.390257 26 C 11.807164 10.040020 9.744827 3.736944 4.831835 27 C 13.040870 11.342273 10.981971 4.876445 3.509251 28 C 13.214931 11.691962 11.193958 5.074487 2.595237 29 C 12.181809 10.805305 10.209597 4.228917 3.510462 30 C 10.855478 9.431919 8.869710 2.845387 4.833229 31 C 14.573414 13.098176 12.564615 6.476473 1.159791 32 H 2.150476 2.100290 3.131220 8.565071 16.164025 33 H 2.150119 3.228136 2.129111 7.343419 14.526559 34 H 5.853151 4.201925 4.460159 4.102069 11.177087 35 H 7.467722 6.944356 6.606676 5.430452 10.758970 36 H 6.030854 4.880481 4.037370 2.570285 9.725791 37 H 10.054607 8.034045 8.076847 3.349663 7.731538 38 H 11.850382 9.953027 9.787402 4.090934 5.633239 39 H 13.950843 12.179311 11.880600 5.838995 3.490921 40 H 12.497830 11.280316 10.588980 4.861904 3.493138 41 H 10.078885 8.807525 8.150668 2.478405 5.649737 42 H 3.933203 3.307506 2.068397 4.962383 12.159530 43 H 4.154974 2.793121 2.085035 5.130876 12.479356 11 12 13 14 15 11 C 0.000000 12 C 2.092157 0.000000 13 C 3.480992 2.537418 0.000000 14 C 4.057256 3.614917 1.517758 0.000000 15 C 4.662034 4.124691 2.691160 1.570680 0.000000 16 C 5.049706 5.043636 3.894447 2.590592 1.479808 17 C 5.782871 5.747660 4.992587 3.828014 2.451824 18 C 6.360028 5.892214 5.311073 4.373047 2.813283 19 C 5.837631 4.978868 4.516245 3.893485 2.433465 20 C 4.888989 3.912949 3.184986 2.686306 1.470031 21 C 5.479271 4.794442 2.598792 1.469544 1.584042 22 C 6.612159 6.178157 3.885782 2.621241 2.680530 23 C 8.507220 8.408628 6.088450 4.794683 4.887633 24 C 8.798058 8.382195 6.045978 4.836342 4.719534 25 C 10.197219 9.653528 7.328629 6.190762 5.947862 26 C 11.284959 10.870361 8.493525 7.334539 7.187530 27 C 12.576117 12.063385 9.702476 8.585474 8.354992 28 C 12.883699 12.173558 9.895940 8.853014 8.476674 29 C 11.951622 11.107631 8.922945 7.939287 7.462657 30 C 10.587687 9.804358 7.595602 6.570096 6.132459 31 C 14.279854 13.510297 11.257029 10.248047 9.831887 32 H 1.080203 3.136216 4.463174 4.873811 5.430834 33 H 3.150208 1.079563 2.876744 4.063643 4.431571 34 H 5.116944 5.456677 4.160552 2.759513 2.219742 35 H 7.420921 6.942992 6.348358 5.372669 3.805408 36 H 5.952781 4.892966 2.757003 2.178426 2.211831 37 H 9.280729 9.332504 7.031595 5.735942 5.864774 38 H 11.217751 10.982135 8.579947 7.388737 7.383736 39 H 13.428853 12.998977 10.608285 9.477517 9.304201 40 H 12.375979 11.388666 9.316570 8.419479 7.843607 41 H 9.910728 8.999248 6.899701 5.948123 5.403793 42 H 4.145440 2.666268 1.086398 2.176399 2.905378 43 H 3.904059 3.175190 1.093001 2.120648 3.560887 16 17 18 19 20 16 C 0.000000 17 C 1.346399 0.000000 18 C 2.412866 1.449183 0.000000 19 C 2.772653 2.381075 1.350117 0.000000 20 C 2.440517 2.730526 2.350615 1.335754 0.000000 21 C 2.639628 3.732615 4.054885 3.638280 2.644947 22 C 3.100813 4.135043 4.640631 4.577987 3.861021 23 C 4.748713 5.590545 6.309158 6.614982 6.126467 24 C 4.819441 5.536553 5.946617 6.131939 5.729626 25 C 6.056319 6.587541 6.803206 7.013468 6.773121 26 C 7.171269 7.702895 8.028478 8.334859 8.100399 27 C 8.360214 8.780041 8.970085 9.279188 9.146584 28 C 8.592775 8.894618 8.856723 9.087415 9.061586 29 C 7.696657 7.957985 7.771216 7.899617 7.904245 30 C 6.388263 6.754488 6.668343 6.773085 6.673053 31 C 9.949590 10.175198 10.051679 10.286513 10.334617 32 H 5.578506 6.238028 6.942826 6.575192 5.731867 33 H 5.522816 6.137544 6.035471 4.945715 3.930627 34 H 1.082034 2.111733 3.398041 3.854521 3.429475 35 H 3.307181 2.186105 1.088457 2.159849 3.326936 36 H 3.478974 4.385718 4.370511 3.695247 2.711678 37 H 5.577226 6.363935 7.170092 7.581703 7.136640 38 H 7.269947 7.892119 8.399005 8.758013 8.443327 39 H 9.244596 9.674352 9.935621 10.295118 10.154444 40 H 8.157180 8.315597 7.942162 7.995391 8.094828 41 H 5.797267 6.124576 5.883832 5.863721 5.783327 42 H 4.304751 5.247013 5.269378 4.266091 2.962123 43 H 4.680918 5.880299 6.294737 5.549958 4.219309 21 22 23 24 25 21 C 0.000000 22 C 1.477153 0.000000 23 C 3.889247 2.423875 0.000000 24 C 3.612191 2.217251 1.367359 0.000000 25 C 4.863769 3.588606 2.539930 1.475897 0.000000 26 C 6.093500 4.721503 3.029759 2.508581 1.400429 27 C 7.278759 5.973956 4.411036 3.779784 2.421913 28 C 7.450189 6.309385 5.210519 4.270784 2.795020 29 C 6.490092 5.520761 4.950571 3.765075 2.421810 30 C 5.130563 4.135885 3.768303 2.485931 1.399889 31 C 8.828364 7.727489 6.621909 5.706216 4.230466 32 H 6.304978 7.325807 9.050350 9.461566 10.889517 33 H 5.010978 6.462664 8.797741 8.609903 9.786112 34 H 2.962570 3.079915 4.316053 4.690197 6.019566 35 H 4.885560 5.277306 6.696178 6.245426 6.910487 36 H 1.085143 2.128389 4.478821 3.909777 4.946438 37 H 4.932024 3.482960 1.080076 2.210874 2.943507 38 H 6.288642 4.841021 2.738706 2.738053 2.162304 39 H 8.220194 6.865900 5.072835 4.653786 3.404691 40 H 6.950825 6.156487 5.889951 4.632647 3.404650 41 H 4.480480 3.741652 4.033842 2.677736 2.146991 42 H 2.758371 4.154020 6.488017 6.216869 7.367267 43 H 3.076810 4.111409 6.090104 6.144398 7.429981 26 27 28 29 30 26 C 0.000000 27 C 1.385499 0.000000 28 C 2.408199 1.399635 0.000000 29 C 2.787589 2.425000 1.399015 0.000000 30 C 2.412719 2.787793 2.408279 1.386057 0.000000 31 C 3.720289 2.454083 1.435446 2.454699 3.721193 32 H 11.919413 13.236863 13.612971 12.730839 11.357116 33 H 11.056832 12.181253 12.176298 11.041175 9.793311 34 H 6.990275 8.252220 8.658511 7.906374 6.579288 35 H 8.089249 8.909483 8.703666 7.627963 6.657840 36 H 6.250211 7.318791 7.318941 6.247387 4.960161 37 H 2.923915 4.254138 5.283870 5.303710 4.304041 38 H 1.084356 2.131403 3.384877 3.871783 3.401476 39 H 2.147077 1.083965 2.156788 3.406799 3.871741 40 H 3.871655 3.406926 2.156191 1.084074 2.147689 41 H 3.391951 3.871096 3.392890 2.145205 1.083341 42 H 8.609908 9.730006 9.774202 8.704824 7.438270 43 H 8.498957 9.723550 10.003564 9.119288 7.804269 31 32 33 34 35 31 C 0.000000 32 H 15.022075 0.000000 33 H 13.465056 4.165620 0.000000 34 H 10.046710 5.512308 6.079425 0.000000 35 H 9.808797 7.970374 7.032317 4.190594 0.000000 36 H 8.636651 6.876037 4.876313 3.972015 5.134113 37 H 6.623882 9.745230 9.775796 5.018215 7.497422 38 H 4.583469 11.782916 11.262612 6.929059 8.530661 39 H 2.674934 14.052415 13.153496 9.056190 9.862451 40 H 2.676020 13.196877 11.227960 8.489913 7.722017 41 H 4.597153 10.724837 8.921435 6.142380 5.904621 42 H 11.081828 5.194617 2.573166 4.781400 6.252560 43 H 11.366323 4.810910 3.530145 4.758660 7.315558 36 37 38 39 40 36 H 0.000000 37 H 5.551284 0.000000 38 H 6.588955 2.281067 0.000000 39 H 8.308907 4.708385 2.454777 0.000000 40 H 6.577733 6.321365 4.955819 4.301701 0.000000 41 H 4.180362 4.774915 4.295211 4.955047 2.476677 42 H 2.493516 7.494855 8.824140 10.685836 8.982402 43 H 3.218096 6.969078 8.504721 10.575858 9.574927 41 42 43 41 H 0.000000 42 H 6.643203 0.000000 43 H 7.203990 1.776959 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3249901 0.0642610 0.0618947 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.0073605805 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2862.9732395315 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ 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-94797.chk" B after Tr= -0.000024 0.000012 -0.000008 Rot= 1.000000 -0.000000 -0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36561243. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 1791. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2899 954. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 1791. Iteration 1 A^-1*A deviation from orthogonality is 2.56D-15 for 2255 2164. Error on total polarization charges = 0.00838 SCF Done: E(RwB97XD) = -1754.31092692 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 0.000001768 -0.000000318 0.000000141 2 9 -0.000000303 -0.000002457 -0.000000164 3 9 -0.000001349 0.000001118 -0.000000057 4 8 0.000001476 0.000000577 0.000000234 5 1 0.000001625 0.000000613 0.000000052 6 7 0.000000290 0.000001841 0.000000109 7 7 0.000001362 0.000001353 0.000000204 8 7 0.000000380 0.000001715 0.000000112 9 7 -0.000000035 0.000000028 -0.000000010 10 7 -0.000001722 -0.000001377 -0.000000238 11 6 0.000001054 0.000001386 0.000000182 12 6 0.000000095 0.000001988 0.000000226 13 6 0.000000407 0.000001770 0.000000199 14 6 0.000000551 0.000000946 0.000000079 15 6 -0.000000309 0.000000031 -0.000000104 16 6 0.000000204 -0.000000849 0.000000031 17 6 -0.000000229 -0.000001522 -0.000000044 18 6 -0.000001527 -0.000001504 -0.000000192 19 6 -0.000001864 -0.000000234 -0.000000242 20 6 -0.000001076 -0.000000060 0.000000010 21 6 -0.000000089 0.000000614 -0.000000094 22 6 0.000000581 0.000000089 0.000000067 23 6 0.000001358 -0.000000675 0.000000096 24 6 0.000000501 -0.000000434 0.000000001 25 6 0.000000042 -0.000000653 -0.000000012 26 6 0.000000643 -0.000000972 0.000000000 27 6 0.000000104 -0.000001103 -0.000000087 28 6 -0.000000875 -0.000001018 -0.000000115 29 6 -0.000001353 -0.000000760 -0.000000109 30 6 -0.000000942 -0.000000520 -0.000000110 31 6 -0.000001110 -0.000001304 -0.000000210 32 1 0.000001599 0.000001081 0.000000173 33 1 -0.000000672 0.000002440 0.000000081 34 1 0.000000835 -0.000000922 0.000000019 35 1 -0.000001894 -0.000001931 -0.000000302 36 1 -0.000000549 0.000001112 0.000000035 37 1 0.000001892 -0.000001048 0.000000100 38 1 0.000001335 -0.000001079 0.000000011 39 1 0.000000532 -0.000001408 -0.000000050 40 1 -0.000002097 -0.000000627 -0.000000199 41 1 -0.000001276 -0.000000281 -0.000000111 42 1 -0.000000322 0.000002066 0.000000088 43 1 0.000000959 0.000002289 0.000000201 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002457 RMS 0.000000965 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 0.000000073 Search for a local minimum. Step number 177 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 177 DE= 2.27D-11 DEPred=-6.53D-12 R=-3.48D+00 Trust test=-3.48D+00 RLast= 4.37D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 0 0 ITU= 0 -1 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 ITU= 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 ITU= 0 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 0 0 0 -1 -1 0 -1 ITU= -1 0 -1 0 -1 -1 -1 -1 0 0 0 -1 -1 0 -1 -1 0 0 -1 -1 Eigenvalues --- 0.00221 0.00268 0.00364 0.00982 0.01164 Eigenvalues --- 0.01276 0.01558 0.01590 0.01688 0.01818 Eigenvalues --- 0.01867 0.01975 0.01990 0.02057 0.02102 Eigenvalues --- 0.02117 0.02144 0.02158 0.02165 0.02198 Eigenvalues --- 0.02212 0.02226 0.02257 0.02274 0.02391 Eigenvalues --- 0.02466 0.02530 0.02553 0.02601 0.02808 Eigenvalues --- 0.03241 0.03550 0.05079 0.05411 0.05500 Eigenvalues --- 0.05827 0.06322 0.06630 0.07126 0.07309 Eigenvalues --- 0.07927 0.08263 0.09242 0.10426 0.12347 Eigenvalues --- 0.13162 0.15153 0.15855 0.15914 0.15969 Eigenvalues --- 0.15994 0.16002 0.16010 0.16038 0.16131 Eigenvalues --- 0.16734 0.17801 0.19288 0.20636 0.20838 Eigenvalues --- 0.22017 0.22683 0.22863 0.22987 0.23846 Eigenvalues --- 0.24036 0.24290 0.24661 0.24779 0.25018 Eigenvalues --- 0.25125 0.25535 0.25858 0.26033 0.28261 Eigenvalues --- 0.29539 0.30095 0.30459 0.30981 0.32474 Eigenvalues --- 0.33237 0.34041 0.34414 0.34843 0.35014 Eigenvalues --- 0.35158 0.35204 0.35291 0.35391 0.35418 Eigenvalues --- 0.35447 0.35474 0.35625 0.35705 0.35792 Eigenvalues --- 0.36005 0.36223 0.36906 0.40672 0.42211 Eigenvalues --- 0.42425 0.42616 0.44231 0.45842 0.46643 Eigenvalues --- 0.46832 0.47933 0.48364 0.49100 0.50498 Eigenvalues --- 0.51287 0.51421 0.52036 0.52742 0.53523 Eigenvalues --- 0.55032 0.56215 0.56862 0.58200 0.61259 Eigenvalues --- 0.64732 0.68179 1.28582 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 177 176 175 174 173 172 171 170 169 168 RFO step: Lambda=-1.06705326D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.21486852D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004451 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29304 -0.00000 0.00000 -0.00000 -0.00000 3.29304 R2 3.24018 -0.00000 0.00000 0.00000 0.00000 3.24018 R3 2.53678 0.00000 0.00000 0.00000 0.00000 2.53678 R4 2.55221 0.00000 0.00000 0.00000 0.00000 2.55221 R5 1.84800 0.00000 0.00000 0.00000 0.00000 1.84800 R6 2.60080 -0.00000 0.00000 -0.00000 -0.00000 2.60080 R7 2.55997 0.00000 0.00000 -0.00000 -0.00000 2.55997 R8 2.49910 0.00000 0.00000 0.00000 0.00000 2.49910 R9 2.55995 -0.00000 0.00000 -0.00000 -0.00000 2.55995 R10 2.49648 -0.00000 0.00000 0.00000 0.00000 2.49648 R11 2.53354 -0.00000 0.00000 -0.00000 -0.00000 2.53354 R12 2.74557 -0.00000 0.00000 0.00000 0.00000 2.74557 R13 2.45942 0.00000 0.00000 -0.00000 -0.00000 2.45942 R14 2.60205 0.00000 0.00000 0.00000 0.00000 2.60205 R15 2.19169 0.00000 0.00000 -0.00000 -0.00000 2.19169 R16 2.04129 0.00000 0.00000 0.00000 0.00000 2.04129 R17 2.04008 0.00000 0.00000 0.00000 0.00000 2.04008 R18 2.86815 -0.00000 0.00000 -0.00000 -0.00000 2.86815 R19 2.05300 -0.00000 0.00000 -0.00000 -0.00000 2.05300 R20 2.06547 0.00000 0.00000 0.00000 0.00000 2.06547 R21 2.96816 0.00000 0.00000 0.00000 0.00000 2.96816 R22 2.77703 0.00000 0.00000 -0.00000 -0.00000 2.77703 R23 2.79643 -0.00000 0.00000 -0.00000 -0.00000 2.79643 R24 2.77796 -0.00000 0.00000 -0.00000 -0.00000 2.77796 R25 2.99341 -0.00000 0.00000 -0.00000 -0.00000 2.99340 R26 2.54433 -0.00000 0.00000 0.00000 0.00000 2.54433 R27 2.04475 -0.00000 0.00000 -0.00000 -0.00000 2.04475 R28 2.73856 -0.00000 0.00000 -0.00000 -0.00000 2.73856 R29 2.55135 -0.00000 0.00000 0.00000 0.00000 2.55135 R30 2.05689 -0.00000 0.00000 0.00000 0.00000 2.05689 R31 2.52421 0.00000 0.00000 0.00000 0.00000 2.52421 R32 2.79141 -0.00000 0.00000 0.00000 0.00000 2.79141 R33 2.05062 -0.00000 0.00000 0.00000 0.00000 2.05062 R34 2.58393 -0.00000 0.00000 -0.00000 -0.00000 2.58393 R35 2.04105 0.00000 0.00000 0.00000 0.00000 2.04105 R36 2.78904 -0.00000 0.00000 -0.00000 -0.00000 2.78904 R37 2.64643 -0.00000 0.00000 -0.00000 -0.00000 2.64643 R38 2.64541 -0.00000 0.00000 -0.00000 -0.00000 2.64541 R39 2.61821 -0.00000 0.00000 0.00000 0.00000 2.61821 R40 2.04914 0.00000 0.00000 0.00000 0.00000 2.04914 R41 2.64493 -0.00000 0.00000 -0.00000 -0.00000 2.64493 R42 2.04840 0.00000 0.00000 0.00000 0.00000 2.04840 R43 2.64376 -0.00000 0.00000 -0.00000 -0.00000 2.64376 R44 2.71260 -0.00000 0.00000 -0.00000 -0.00000 2.71260 R45 2.61927 -0.00000 0.00000 0.00000 0.00000 2.61927 R46 2.04860 -0.00000 0.00000 0.00000 0.00000 2.04860 R47 2.04722 0.00000 0.00000 0.00000 0.00000 2.04722 A1 1.55382 0.00000 0.00000 -0.00000 -0.00000 1.55382 A2 1.86579 0.00000 0.00000 -0.00000 -0.00000 1.86579 A3 1.79398 -0.00000 0.00000 -0.00000 -0.00000 1.79398 A4 1.79334 0.00000 0.00000 0.00000 0.00000 1.79334 A5 1.90975 0.00000 0.00000 0.00000 0.00000 1.90975 A6 2.09552 0.00000 0.00000 0.00000 0.00000 2.09552 A7 2.27767 -0.00000 0.00000 -0.00000 -0.00000 2.27767 A8 1.94989 -0.00000 0.00000 -0.00000 -0.00000 1.94989 A9 2.00092 -0.00000 0.00000 -0.00000 -0.00000 2.00092 A10 2.15845 -0.00000 0.00000 -0.00000 -0.00000 2.15845 A11 2.12382 0.00000 0.00000 0.00000 0.00000 2.12382 A12 1.92676 -0.00000 0.00000 -0.00000 -0.00000 1.92676 A13 2.21229 -0.00000 0.00000 -0.00000 -0.00000 2.21229 A14 2.14413 0.00000 0.00000 0.00000 0.00000 2.14413 A15 1.92572 -0.00000 0.00000 -0.00000 -0.00000 1.92572 A16 1.88882 0.00000 0.00000 -0.00000 -0.00000 1.88882 A17 1.90501 0.00000 0.00000 0.00000 0.00000 1.90501 A18 1.96050 0.00000 0.00000 -0.00000 -0.00000 1.96050 A19 1.87661 0.00000 0.00000 0.00000 0.00000 1.87661 A20 1.90664 -0.00000 0.00000 0.00000 0.00000 1.90664 A21 1.97503 -0.00000 0.00000 -0.00000 -0.00000 1.97503 A22 2.00789 0.00000 0.00000 0.00000 0.00000 2.00789 A23 2.00664 -0.00000 0.00000 0.00000 0.00000 2.00664 A24 2.11579 0.00000 0.00000 -0.00000 -0.00000 2.11579 A25 2.11004 0.00000 0.00000 0.00000 0.00000 2.11004 A26 2.02853 -0.00000 0.00000 -0.00000 -0.00000 2.02853 A27 2.16575 0.00000 0.00000 -0.00000 -0.00000 2.16575 A28 1.94870 0.00000 0.00000 0.00000 0.00000 1.94870 A29 2.07591 -0.00000 0.00000 -0.00000 -0.00000 2.07590 A30 2.09364 0.00000 0.00000 0.00000 0.00000 2.09365 A31 2.09916 -0.00000 0.00000 0.00000 0.00000 2.09916 A32 2.08197 0.00000 0.00000 0.00000 0.00000 2.08197 A33 2.10193 -0.00000 0.00000 -0.00000 -0.00000 2.10193 A34 2.10913 -0.00000 0.00000 -0.00000 -0.00000 2.10913 A35 2.07591 -0.00000 0.00000 -0.00000 -0.00000 2.07591 A36 2.08196 0.00000 0.00000 0.00000 0.00000 2.08196 A37 2.03346 0.00000 0.00000 0.00000 0.00000 2.03346 A38 2.06421 0.00000 0.00000 -0.00000 -0.00000 2.06421 A39 2.16991 -0.00000 0.00000 -0.00000 -0.00000 2.16991 A40 2.13159 -0.00000 0.00000 -0.00000 -0.00000 2.13159 A41 2.06231 0.00000 0.00000 -0.00000 -0.00000 2.06231 A42 2.11704 -0.00000 0.00000 -0.00000 -0.00000 2.11704 A43 2.09820 0.00000 0.00000 0.00000 0.00000 2.09820 A44 2.19273 -0.00000 0.00000 -0.00000 -0.00000 2.19272 A45 2.02819 0.00000 0.00000 0.00000 0.00000 2.02819 A46 2.13288 -0.00000 0.00000 -0.00000 -0.00000 2.13288 A47 1.92906 -0.00000 0.00000 -0.00000 -0.00000 1.92906 A48 1.94456 0.00000 0.00000 0.00000 0.00000 1.94456 A49 1.99223 0.00000 0.00000 0.00000 0.00000 1.99223 A50 2.19576 -0.00000 0.00000 -0.00000 -0.00000 2.19576 A51 2.09509 0.00000 0.00000 0.00000 0.00000 2.09509 A52 1.93201 -0.00000 0.00000 -0.00000 -0.00000 1.93201 A53 2.10273 0.00000 0.00000 0.00000 0.00000 2.10273 A54 2.24839 -0.00000 0.00000 -0.00000 -0.00000 2.24839 A55 1.99678 0.00000 0.00000 0.00000 0.00000 1.99678 A56 2.07776 0.00000 0.00000 0.00000 0.00000 2.07776 A57 2.20861 -0.00000 0.00000 -0.00000 -0.00000 2.20861 A58 2.11876 -0.00000 0.00000 -0.00000 -0.00000 2.11876 A59 2.08764 0.00000 0.00000 0.00000 0.00000 2.08765 A60 2.07678 0.00000 0.00000 0.00000 0.00000 2.07678 A61 2.10771 -0.00000 0.00000 -0.00000 -0.00000 2.10771 A62 2.10200 -0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00000 2.44868 D42 -0.10131 -0.00000 0.00000 0.00001 0.00001 -0.10131 D43 0.07858 0.00000 0.00000 -0.00000 -0.00000 0.07857 D44 2.67211 0.00000 0.00000 0.00000 0.00000 2.67211 D45 -2.39380 -0.00000 0.00000 -0.00000 -0.00000 -2.39380 D46 0.19973 0.00000 0.00000 -0.00000 -0.00000 0.19973 D47 -2.89633 -0.00000 0.00000 0.00001 0.00001 -2.89632 D48 0.26215 0.00000 0.00000 0.00001 0.00001 0.26216 D49 -0.27479 0.00000 0.00000 0.00001 0.00001 -0.27479 D50 2.88369 0.00000 0.00000 0.00001 0.00001 2.88370 D51 2.28131 0.00000 0.00000 0.00001 0.00001 2.28132 D52 -0.84340 0.00000 0.00000 0.00001 0.00001 -0.84338 D53 0.05889 -0.00000 0.00000 -0.00001 -0.00001 0.05888 D54 3.08812 -0.00000 0.00000 -0.00001 -0.00001 3.08811 D55 -2.51433 -0.00000 0.00000 -0.00001 -0.00001 -2.51434 D56 0.51490 -0.00000 0.00000 -0.00001 -0.00001 0.51489 D57 1.21945 0.00000 0.00000 -0.00001 -0.00001 1.21944 D58 -2.03451 0.00000 0.00000 -0.00001 -0.00001 -2.03452 D59 -0.22433 0.00000 0.00000 0.00000 0.00000 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0.00000 0.00000 0.00004 0.00004 -1.89426 D79 -2.68467 0.00000 0.00000 0.00004 0.00004 -2.68464 D80 0.44099 0.00000 0.00000 0.00004 0.00004 0.44103 D81 0.00826 -0.00000 0.00000 -0.00000 -0.00000 0.00825 D82 3.13970 -0.00000 0.00000 -0.00000 -0.00000 3.13969 D83 -3.12139 0.00000 0.00000 0.00000 0.00000 -3.12139 D84 0.01005 -0.00000 0.00000 -0.00000 -0.00000 0.01005 D85 -2.95312 -0.00000 0.00000 0.00000 0.00000 -2.95312 D86 0.18894 -0.00000 0.00000 0.00000 0.00000 0.18894 D87 0.19905 -0.00000 0.00000 0.00000 0.00000 0.19905 D88 -2.94208 0.00000 0.00000 0.00001 0.00001 -2.94207 D89 -3.13229 0.00000 0.00000 0.00000 0.00000 -3.13228 D90 0.02182 0.00000 0.00000 0.00000 0.00000 0.02182 D91 0.00884 0.00000 0.00000 0.00000 0.00000 0.00885 D92 -3.12024 -0.00000 0.00000 0.00000 0.00000 -3.12024 D93 3.13425 -0.00000 0.00000 -0.00000 -0.00000 3.13425 D94 -0.00632 -0.00000 0.00000 -0.00000 -0.00000 -0.00632 D95 -0.00689 -0.00000 0.00000 -0.00000 -0.00000 -0.00689 D96 3.13573 -0.00000 0.00000 -0.00000 -0.00000 3.13573 D97 -0.00477 -0.00000 0.00000 -0.00000 -0.00000 -0.00478 D98 -3.14010 -0.00000 0.00000 -0.00000 -0.00000 -3.14010 D99 3.12451 0.00000 0.00000 -0.00000 -0.00000 3.12451 D100 -0.01082 0.00000 0.00000 -0.00000 -0.00000 -0.01082 D101 -0.00135 -0.00000 0.00000 0.00000 0.00000 -0.00135 D102 -3.13954 -0.00000 0.00000 -0.00000 -0.00000 -3.13954 D103 3.13399 0.00000 0.00000 -0.00000 -0.00000 3.13399 D104 -0.00420 -0.00000 0.00000 -0.00000 -0.00000 -0.00420 D105 0.00328 0.00000 0.00000 0.00000 0.00000 0.00328 D106 -3.14003 -0.00000 0.00000 0.00000 0.00000 -3.14003 D107 3.14146 0.00000 0.00000 0.00000 0.00000 3.14146 D108 -0.00185 0.00000 0.00000 0.00000 0.00000 -0.00185 D109 0.00090 -0.00000 0.00000 -0.00000 -0.00000 0.00090 D110 3.14146 -0.00000 0.00000 -0.00000 -0.00000 3.14146 D111 -3.13897 0.00000 0.00000 -0.00000 -0.00000 -3.13897 D112 0.00159 0.00000 0.00000 0.00000 0.00000 0.00159 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 0.000045 0.000004 NO Predicted change in Energy=-2.681716D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.698667 5.255601 7.297044 2 9 0 -1.098344 8.020874 3.889265 3 9 0 3.916404 9.708272 4.006348 4 8 0 3.114790 5.639110 4.848443 5 1 0 3.293415 5.419490 3.912396 6 7 0 5.245552 7.458539 0.932344 7 7 0 4.379142 6.034016 2.446600 8 7 0 4.970313 7.082085 3.068848 9 7 0 2.057560 7.509877 8.469825 10 7 0 -0.507748 9.397708 15.390460 11 6 0 4.568101 6.309422 1.168438 12 6 0 5.475829 7.918190 2.150790 13 6 0 4.955348 7.170354 4.518981 14 6 0 3.553395 6.928325 5.047695 15 6 0 2.441486 8.032680 4.942344 16 6 0 1.081361 7.560694 4.600118 17 6 0 0.136006 8.437685 4.212844 18 6 0 0.376386 9.857404 4.376385 19 6 0 1.664966 10.258636 4.339102 20 6 0 2.680466 9.398545 4.454191 21 6 0 3.101096 7.551022 6.299587 22 6 0 2.320483 6.882252 7.360422 23 6 0 1.044242 5.475803 8.866502 24 6 0 1.333888 6.725479 9.339879 25 6 0 0.939469 7.282816 10.648345 26 6 0 0.403384 6.470796 11.655538 27 6 0 0.027321 7.009771 12.875247 28 6 0 0.189731 8.380493 13.107030 29 6 0 0.730863 9.201249 12.111650 30 6 0 1.101382 8.651351 10.894489 31 6 0 -0.196001 8.943293 14.369952 32 1 0 4.204374 5.657454 0.387747 33 1 0 5.989672 8.831467 2.410302 34 1 0 0.851259 6.506414 4.679774 35 1 0 -0.454227 10.488465 4.687164 36 1 0 3.741237 8.326376 6.707729 37 1 0 0.481664 4.685460 9.341296 38 1 0 0.286148 5.404485 11.497226 39 1 0 -0.385549 6.374030 13.650070 40 1 0 0.857246 10.262458 12.293524 41 1 0 1.520985 9.280571 10.118833 42 1 0 5.341393 8.145035 4.803986 43 1 0 5.601839 6.391951 4.932249 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.204129 0.000000 3 F 5.964337 5.292327 0.000000 4 O 2.854493 4.933895 4.231996 0.000000 5 H 3.745120 5.104438 4.334812 0.977917 0.000000 6 N 7.612013 7.021725 4.034531 4.815216 4.104786 7 N 5.596220 6.002645 4.018346 2.742879 1.924838 8 N 5.649544 6.195402 2.981021 2.948237 2.507545 9 N 2.566316 5.585909 5.311390 4.210928 5.164031 10 N 9.355677 11.598361 12.217511 11.763672 12.728747 11 C 6.848650 6.514643 4.475559 4.012963 3.153746 12 C 6.916666 6.800926 3.013187 4.248064 3.756287 13 C 4.689337 6.145496 2.789843 2.416797 2.489074 14 C 3.361189 4.916737 2.990700 1.376282 1.906063 15 C 3.715987 3.693171 2.420553 2.488239 2.935190 16 C 3.601100 2.338417 3.605846 2.808733 3.154504 17 C 4.698920 1.342407 3.993550 4.136322 4.378242 18 C 5.608499 2.405193 3.562429 5.051307 5.330987 19 C 5.812134 3.584106 2.341495 4.868412 5.123598 20 C 5.119543 4.061591 1.350569 3.804921 4.062281 21 C 2.868917 4.864741 3.252291 2.400295 3.206102 22 C 1.742603 5.003375 4.667244 2.913137 3.869774 23 C 1.714631 5.986731 7.055792 4.523123 5.441058 24 C 2.542987 6.107618 6.634229 4.952253 5.916327 25 C 3.989636 7.098068 7.672099 6.408795 7.374690 26 C 4.706477 8.060578 9.018462 7.374277 8.331492 27 C 6.081682 9.112482 10.053071 8.708660 9.671042 28 C 6.767405 9.314272 9.923381 9.180165 10.146018 29 C 6.299620 8.505698 8.723570 8.433631 9.385954 30 C 4.982918 7.369496 7.515844 7.048552 7.999972 31 C 8.198467 10.559824 11.175927 10.608398 11.573836 32 H 7.360600 6.779764 5.439332 4.591877 3.648236 33 H 7.421576 7.285902 2.759455 4.939699 4.600834 34 H 3.022042 2.592189 4.483359 2.429864 2.781079 35 H 6.231315 2.672177 4.491617 6.023299 6.351345 36 H 3.734842 5.608798 3.039371 3.327278 4.057636 37 H 2.446451 6.583772 8.092450 5.294198 6.157734 38 H 4.433836 8.163540 9.370944 7.229287 8.159260 39 H 6.779069 9.924388 11.073633 9.500585 10.453144 40 H 7.123301 8.915189 8.851150 9.049922 9.981611 41 H 4.918785 6.874245 6.579014 6.601323 7.521257 42 H 5.275757 6.505562 2.260648 3.352521 3.523881 43 H 4.703010 6.973784 3.833532 2.599848 2.704552 6 7 8 9 10 6 N 0.000000 7 N 2.252311 0.000000 8 N 2.186807 1.354668 0.000000 9 N 8.184104 6.621718 6.151235 0.000000 10 N 15.681134 14.238667 13.681863 7.618392 0.000000 11 C 1.354677 1.321081 2.090537 7.813717 15.413231 12 C 1.322467 2.200077 1.340690 7.195936 14.604145 13 C 3.609880 2.432702 1.452894 4.911377 12.369138 14 C 4.481143 2.871819 2.438675 3.779775 11.382597 15 C 4.926716 3.738704 3.287641 3.586620 10.941865 16 C 5.550090 4.224186 4.206875 3.991263 11.060351 17 C 6.150437 5.186660 5.149456 4.761836 11.237222 18 C 6.428434 5.862118 5.524148 5.009339 11.059062 19 C 5.680418 5.366165 4.757030 4.977216 11.295769 20 C 4.769350 4.270360 3.539570 4.481116 11.391519 21 C 5.780531 4.333614 3.761854 2.408442 9.953793 22 C 7.085783 5.394740 5.047686 1.301467 8.877383 23 C 9.194189 7.255915 7.183799 2.306864 7.768658 24 C 9.301890 7.567628 7.257864 1.376944 6.866000 25 C 10.628919 8.981062 8.587011 2.459193 5.390256 26 C 11.807164 10.040018 9.744832 3.736944 4.831834 27 C 13.040869 11.342271 10.981979 4.876445 3.509251 28 C 13.214928 11.691958 11.193968 5.074488 2.595237 29 C 12.181804 10.805299 10.209606 4.228919 3.510462 30 C 10.855473 9.431913 8.869717 2.845388 4.833229 31 C 14.573412 13.098174 12.564627 6.476474 1.159791 32 H 2.150476 2.100291 3.131220 8.565061 16.164003 33 H 2.150119 3.228136 2.129111 7.343427 14.526582 34 H 5.853169 4.201926 4.460167 4.102022 11.176998 35 H 7.467704 6.944328 6.606663 5.430431 10.758865 36 H 6.030852 4.880477 4.037368 2.570296 9.725814 37 H 10.054604 8.034038 8.076842 3.349663 7.731534 38 H 11.850383 9.953026 9.787405 4.090933 5.633239 39 H 13.950843 12.179311 11.880608 5.838995 3.490920 40 H 12.497824 11.280309 10.588991 4.861906 3.493138 41 H 10.078878 8.807516 8.150674 2.478406 5.649737 42 H 3.933202 3.307506 2.068397 4.962394 12.159567 43 H 4.154972 2.793126 2.085036 5.130898 12.479415 11 12 13 14 15 11 C 0.000000 12 C 2.092157 0.000000 13 C 3.480992 2.537418 0.000000 14 C 4.057254 3.614920 1.517758 0.000000 15 C 4.662026 4.124696 2.691160 1.570682 0.000000 16 C 5.049700 5.043646 3.894448 2.590592 1.479807 17 C 5.782852 5.747665 4.992585 3.828014 2.451823 18 C 6.359999 5.892211 5.311070 4.373048 2.813284 19 C 5.837602 4.978863 4.516243 3.893486 2.433467 20 C 4.888969 3.912948 3.184984 2.686306 1.470031 21 C 5.479267 4.794443 2.598791 1.469543 1.584041 22 C 6.612155 6.178159 3.885782 2.621240 2.680527 23 C 8.507214 8.408627 6.088447 4.794680 4.887630 24 C 8.798051 8.382198 6.045986 4.836342 4.719520 25 C 10.197211 9.653533 7.328645 6.190763 5.947840 26 C 11.284954 10.870367 8.493539 7.334540 7.187511 27 C 12.576111 12.063393 9.702495 8.585476 8.354968 28 C 12.883689 12.173568 9.895965 8.853017 8.476643 29 C 11.951609 11.107641 8.922972 7.939290 7.462623 30 C 10.587675 9.804366 7.595624 6.570098 6.132427 31 C 14.279844 13.510308 11.257058 10.248050 9.831854 32 H 1.080203 3.136216 4.463174 4.873808 5.430822 33 H 3.150208 1.079563 2.876743 4.063649 4.431582 34 H 5.116953 5.456695 4.160555 2.759513 2.219742 35 H 7.420890 6.942987 6.348358 5.372672 3.805410 36 H 5.952777 4.892966 2.757004 2.178427 2.211830 37 H 9.280723 9.332503 7.031590 5.735937 5.864773 38 H 11.217749 10.982139 8.579955 7.388737 7.383723 39 H 13.428848 12.998986 10.608303 9.477519 9.304179 40 H 12.375964 11.388677 9.316602 8.419483 7.843569 41 H 9.910713 8.999255 6.899725 5.948125 5.403757 42 H 4.145439 2.666267 1.086398 2.176399 2.905379 43 H 3.904062 3.175185 1.093001 2.120648 3.560888 16 17 18 19 20 16 C 0.000000 17 C 1.346399 0.000000 18 C 2.412866 1.449182 0.000000 19 C 2.772655 2.381076 1.350117 0.000000 20 C 2.440518 2.730526 2.350615 1.335755 0.000000 21 C 2.639624 3.732616 4.054892 3.638288 2.644949 22 C 3.100803 4.135040 4.640637 4.577995 3.861023 23 C 4.748703 5.590543 6.309168 6.614993 6.126469 24 C 4.819407 5.536521 5.946599 6.131931 5.729617 25 C 6.056269 6.587484 6.803164 7.013444 6.773103 26 C 7.171225 7.702846 8.028443 8.334839 8.100383 27 C 8.360160 8.779976 8.970034 9.279158 9.146562 28 C 8.592707 8.894532 8.856651 9.087370 9.061557 29 C 7.696582 7.957891 7.771134 7.899565 7.904212 30 C 6.388195 6.754405 6.668273 6.773042 6.673024 31 C 9.949517 10.175103 10.051597 10.286461 10.334585 32 H 5.578495 6.238002 6.942788 6.575156 5.731843 33 H 5.522832 6.137559 6.035480 4.945721 3.930637 34 H 1.082034 2.111733 3.398040 3.854522 3.429476 35 H 3.307182 2.186104 1.088457 2.159849 3.326935 36 H 3.478970 4.385719 4.370519 3.695257 2.711682 37 H 5.577219 6.363936 7.170106 7.581717 7.136644 38 H 7.269917 7.892089 8.398988 8.758005 8.443318 39 H 9.244545 9.674292 9.935575 10.295091 10.154424 40 H 8.157098 8.315490 7.942064 7.995327 8.094790 41 H 5.797194 6.124486 5.883753 5.863670 5.783294 42 H 4.304751 5.247013 5.269378 4.266092 2.962124 43 H 4.680918 5.880297 6.294737 5.549959 4.219309 21 22 23 24 25 21 C 0.000000 22 C 1.477153 0.000000 23 C 3.889246 2.423874 0.000000 24 C 3.612191 2.217250 1.367359 0.000000 25 C 4.863770 3.588605 2.539929 1.475897 0.000000 26 C 6.093500 4.721502 3.029758 2.508580 1.400429 27 C 7.278760 5.973956 4.411034 3.779783 2.421913 28 C 7.450192 6.309385 5.210518 4.270784 2.795020 29 C 6.490095 5.520762 4.950570 3.765075 2.421810 30 C 5.130566 4.135886 3.768302 2.485931 1.399889 31 C 8.828367 7.727490 6.621907 5.706215 4.230465 32 H 6.304972 7.325801 9.050343 9.461556 10.889503 33 H 5.010982 6.462668 8.797743 8.609910 9.786124 34 H 2.962561 3.079893 4.316028 4.690150 6.019503 35 H 4.885570 5.277319 6.696197 6.245413 6.910445 36 H 1.085143 2.128391 4.478823 3.909785 4.946451 37 H 4.932024 3.482960 1.080076 2.210874 2.943505 38 H 6.288641 4.841019 2.738704 2.738052 2.162304 39 H 8.220195 6.865899 5.072833 4.653786 3.404691 40 H 6.950830 6.156489 5.889950 4.632648 3.404650 41 H 4.480484 3.741653 4.033842 2.677736 2.146991 42 H 2.758369 4.154020 6.488015 6.216877 7.367284 43 H 3.076812 4.111413 6.090104 6.144416 7.430012 26 27 28 29 30 26 C 0.000000 27 C 1.385499 0.000000 28 C 2.408199 1.399635 0.000000 29 C 2.787589 2.425000 1.399015 0.000000 30 C 2.412719 2.787793 2.408279 1.386057 0.000000 31 C 3.720289 2.454083 1.435446 2.454699 3.721193 32 H 11.919402 13.236849 13.612952 12.730816 11.357095 33 H 11.056842 12.181267 12.176316 11.041194 9.793327 34 H 6.990217 8.252152 8.658431 7.906289 6.579210 35 H 8.089214 8.909428 8.703584 7.627868 6.657762 36 H 6.250220 7.318805 7.318961 6.247409 4.960182 37 H 2.923913 4.254135 5.283867 5.303707 4.304039 38 H 1.084356 2.131403 3.384877 3.871783 3.401476 39 H 2.147077 1.083965 2.156788 3.406798 3.871741 40 H 3.871655 3.406926 2.156191 1.084074 2.147689 41 H 3.391951 3.871096 3.392890 2.145206 1.083341 42 H 8.609922 9.730027 9.774231 8.704857 7.438298 43 H 8.498986 9.723588 10.003612 9.119340 7.804313 31 32 33 34 35 31 C 0.000000 32 H 15.022054 0.000000 33 H 13.465076 4.165620 0.000000 34 H 10.046625 5.512314 6.079446 0.000000 35 H 9.808702 7.970333 7.032324 4.190593 0.000000 36 H 8.636672 6.876032 4.876315 3.972007 5.134124 37 H 6.623878 9.745223 9.775797 5.018193 7.497446 38 H 4.583469 11.782912 11.262619 6.929015 8.530648 39 H 2.674934 14.052405 13.153510 9.056126 9.862402 40 H 2.676019 13.196850 11.227983 8.489822 7.721901 41 H 4.597153 10.724812 8.921452 6.142299 5.904532 42 H 11.081862 5.194617 2.573165 4.781402 6.252561 43 H 11.366378 4.810914 3.530137 4.758662 7.315560 36 37 38 39 40 36 H 0.000000 37 H 5.551285 0.000000 38 H 6.588959 2.281065 0.000000 39 H 8.308918 4.708382 2.454777 0.000000 40 H 6.577760 6.321362 4.955819 4.301700 0.000000 41 H 4.180388 4.774914 4.295211 4.955047 2.476678 42 H 2.493515 7.494851 8.824147 10.685856 8.982440 43 H 3.218100 6.969074 8.504739 10.575894 9.574986 41 42 43 41 H 0.000000 42 H 6.643234 0.000000 43 H 7.204037 1.776959 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3249925 0.0642612 0.0618947 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.0090790620 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2862.9749579746 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ 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-94797.chk" B after Tr= 0.000047 -0.000020 0.000014 Rot= 1.000000 0.000000 0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36561243. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1112. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 1807 1314. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1112. Iteration 1 A^-1*A deviation from orthogonality is 2.09D-15 for 2361 1843. Error on total polarization charges = 0.00838 SCF Done: E(RwB97XD) = -1754.31092692 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 0.000001431 -0.000000291 0.000000096 2 9 -0.000000116 -0.000002416 -0.000000135 3 9 -0.000001223 0.000001024 -0.000000094 4 8 0.000001370 0.000000556 0.000000005 5 1 0.000001638 0.000000666 0.000000295 6 7 0.000000398 0.000001854 0.000000188 7 7 0.000001062 0.000001267 0.000000127 8 7 0.000000864 0.000001730 0.000000148 9 7 -0.000000033 0.000000053 0.000000021 10 7 -0.000001489 -0.000001403 -0.000000107 11 6 0.000001231 0.000001263 0.000000144 12 6 -0.000000253 0.000002248 -0.000000005 13 6 0.000000376 0.000001831 0.000000095 14 6 0.000000694 0.000001021 0.000000159 15 6 -0.000000341 -0.000000182 0.000000021 16 6 0.000000130 -0.000000876 -0.000000119 17 6 -0.000000598 -0.000001589 -0.000000245 18 6 -0.000001504 -0.000001223 -0.000000158 19 6 -0.000001771 -0.000000607 -0.000000152 20 6 -0.000001186 0.000000350 -0.000000002 21 6 0.000000145 0.000000658 0.000000142 22 6 0.000000429 0.000000153 -0.000000005 23 6 0.000001388 -0.000000745 0.000000053 24 6 0.000000514 -0.000000435 0.000000033 25 6 0.000000053 -0.000000683 -0.000000062 26 6 0.000000466 -0.000001014 0.000000009 27 6 0.000000164 -0.000001271 -0.000000032 28 6 -0.000000705 -0.000001010 -0.000000064 29 6 -0.000001317 -0.000000661 -0.000000186 30 6 -0.000000857 -0.000000459 -0.000000057 31 6 -0.000001495 -0.000001249 -0.000000345 32 1 0.000001657 0.000001059 0.000000233 33 1 -0.000000669 0.000002369 0.000000115 34 1 0.000000870 -0.000001087 -0.000000011 35 1 -0.000001911 -0.000001998 -0.000000247 36 1 -0.000000464 0.000001060 0.000000018 37 1 0.000001978 -0.000001028 0.000000084 38 1 0.000001319 -0.000001012 0.000000068 39 1 0.000000575 -0.000001412 -0.000000059 40 1 -0.000002062 -0.000000639 -0.000000202 41 1 -0.000001333 -0.000000282 -0.000000107 42 1 -0.000000266 0.000002101 0.000000131 43 1 0.000000842 0.000002309 0.000000211 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002416 RMS 0.000000965 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 0.000000068 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= 9.09D-12 DEPred=-2.68D-11 R=-3.39D-01 Trust test=-3.39D-01 RLast= 1.11D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 0 ITU= 0 0 -1 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 ITU= -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 ITU= -1 0 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 0 0 0 -1 -1 0 ITU= -1 -1 0 -1 0 -1 -1 -1 -1 0 0 0 -1 -1 0 -1 -1 0 0 -1 Eigenvalues --- 0.00221 0.00268 0.00364 0.00982 0.01164 Eigenvalues --- 0.01276 0.01558 0.01590 0.01688 0.01818 Eigenvalues --- 0.01867 0.01975 0.01990 0.02057 0.02102 Eigenvalues --- 0.02117 0.02144 0.02158 0.02165 0.02198 Eigenvalues --- 0.02212 0.02226 0.02257 0.02274 0.02391 Eigenvalues --- 0.02466 0.02530 0.02553 0.02601 0.02808 Eigenvalues --- 0.03241 0.03550 0.05079 0.05411 0.05500 Eigenvalues --- 0.05827 0.06322 0.06630 0.07126 0.07309 Eigenvalues --- 0.07927 0.08263 0.09242 0.10426 0.12347 Eigenvalues --- 0.13162 0.15153 0.15855 0.15914 0.15969 Eigenvalues --- 0.15994 0.16002 0.16010 0.16038 0.16131 Eigenvalues --- 0.16734 0.17801 0.19288 0.20636 0.20838 Eigenvalues --- 0.22017 0.22683 0.22863 0.22987 0.23846 Eigenvalues --- 0.24036 0.24290 0.24661 0.24779 0.25018 Eigenvalues --- 0.25125 0.25535 0.25858 0.26033 0.28261 Eigenvalues --- 0.29539 0.30095 0.30459 0.30981 0.32474 Eigenvalues --- 0.33237 0.34041 0.34414 0.34843 0.35014 Eigenvalues --- 0.35158 0.35204 0.35291 0.35391 0.35418 Eigenvalues --- 0.35447 0.35474 0.35625 0.35705 0.35792 Eigenvalues --- 0.36005 0.36223 0.36906 0.40672 0.42211 Eigenvalues --- 0.42425 0.42616 0.44231 0.45842 0.46643 Eigenvalues --- 0.46832 0.47933 0.48364 0.49100 0.50498 Eigenvalues --- 0.51287 0.51421 0.52036 0.52742 0.53523 Eigenvalues --- 0.55032 0.56215 0.56862 0.58200 0.61259 Eigenvalues --- 0.64732 0.68179 1.28582 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 178 177 176 175 174 173 172 171 170 169 RFO step: Lambda=-8.23313351D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.21486837D-03 Quartic linear search produced a step of -0.62999. Iteration 1 RMS(Cart)= 0.00003358 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29304 0.00000 0.00000 -0.00000 0.00000 3.29304 R2 3.24018 0.00000 -0.00000 -0.00000 -0.00000 3.24018 R3 2.53678 -0.00000 -0.00000 0.00000 -0.00000 2.53678 R4 2.55221 0.00000 -0.00000 -0.00000 -0.00000 2.55221 R5 1.84800 -0.00000 -0.00000 -0.00000 -0.00000 1.84800 R6 2.60080 -0.00000 0.00000 0.00000 0.00000 2.60080 R7 2.55997 0.00000 0.00000 0.00000 0.00000 2.55997 R8 2.49910 -0.00000 -0.00000 0.00000 -0.00000 2.49910 R9 2.55995 0.00000 0.00000 -0.00000 0.00000 2.55995 R10 2.49648 -0.00000 -0.00000 -0.00000 -0.00000 2.49648 R11 2.53354 0.00000 0.00000 -0.00000 0.00000 2.53354 R12 2.74557 0.00000 -0.00000 0.00000 0.00000 2.74557 R13 2.45942 0.00000 0.00000 0.00000 0.00000 2.45942 R14 2.60205 -0.00000 -0.00000 -0.00000 -0.00000 2.60205 R15 2.19169 0.00000 0.00000 0.00000 0.00000 2.19169 R16 2.04129 -0.00000 -0.00000 -0.00000 -0.00000 2.04129 R17 2.04008 -0.00000 -0.00000 -0.00000 -0.00000 2.04008 R18 2.86815 0.00000 0.00000 -0.00000 0.00000 2.86815 R19 2.05300 0.00000 0.00000 -0.00000 -0.00000 2.05300 R20 2.06547 -0.00000 -0.00000 -0.00000 -0.00000 2.06547 R21 2.96816 -0.00000 -0.00000 -0.00000 -0.00000 2.96816 R22 2.77703 0.00000 0.00000 0.00000 0.00000 2.77703 R23 2.79643 0.00000 0.00000 -0.00000 0.00000 2.79643 R24 2.77796 0.00000 0.00000 -0.00000 0.00000 2.77796 R25 2.99340 0.00000 0.00000 0.00000 0.00000 2.99341 R26 2.54433 0.00000 -0.00000 -0.00000 -0.00000 2.54433 R27 2.04475 0.00000 0.00000 -0.00000 -0.00000 2.04475 R28 2.73856 0.00000 0.00000 0.00000 0.00000 2.73856 R29 2.55135 0.00000 -0.00000 -0.00000 -0.00000 2.55135 R30 2.05689 -0.00000 -0.00000 -0.00000 -0.00000 2.05689 R31 2.52421 0.00000 -0.00000 0.00000 -0.00000 2.52421 R32 2.79141 0.00000 -0.00000 -0.00000 -0.00000 2.79141 R33 2.05062 0.00000 -0.00000 -0.00000 -0.00000 2.05062 R34 2.58393 0.00000 0.00000 0.00000 0.00000 2.58393 R35 2.04105 -0.00000 -0.00000 -0.00000 -0.00000 2.04105 R36 2.78904 0.00000 0.00000 0.00000 0.00000 2.78904 R37 2.64643 0.00000 0.00000 0.00000 0.00000 2.64643 R38 2.64541 0.00000 0.00000 0.00000 0.00000 2.64541 R39 2.61821 -0.00000 -0.00000 -0.00000 -0.00000 2.61821 R40 2.04914 -0.00000 -0.00000 -0.00000 -0.00000 2.04914 R41 2.64493 0.00000 0.00000 -0.00000 0.00000 2.64493 R42 2.04840 -0.00000 -0.00000 -0.00000 -0.00000 2.04840 R43 2.64376 0.00000 0.00000 -0.00000 0.00000 2.64376 R44 2.71260 -0.00000 0.00000 -0.00000 -0.00000 2.71260 R45 2.61927 -0.00000 -0.00000 -0.00000 -0.00000 2.61927 R46 2.04860 -0.00000 -0.00000 -0.00000 -0.00000 2.04860 R47 2.04722 -0.00000 -0.00000 -0.00000 -0.00000 2.04722 A1 1.55382 0.00000 0.00000 0.00000 0.00000 1.55382 A2 1.86579 -0.00000 0.00000 -0.00000 0.00000 1.86579 A3 1.79398 0.00000 0.00000 -0.00000 -0.00000 1.79398 A4 1.79334 -0.00000 -0.00000 0.00000 -0.00000 1.79334 A5 1.90975 -0.00000 -0.00000 0.00000 -0.00000 1.90975 A6 2.09552 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3.13425 0.00000 0.00000 -0.00000 0.00000 3.13425 D94 -0.00632 0.00000 0.00000 -0.00000 0.00000 -0.00632 D95 -0.00689 0.00000 0.00000 -0.00000 0.00000 -0.00689 D96 3.13573 -0.00000 0.00000 0.00000 0.00000 3.13573 D97 -0.00478 0.00000 0.00000 -0.00000 0.00000 -0.00478 D98 -3.14010 0.00000 0.00000 -0.00000 0.00000 -3.14010 D99 3.12451 -0.00000 0.00000 0.00000 0.00000 3.12451 D100 -0.01082 -0.00000 0.00000 0.00000 0.00000 -0.01082 D101 -0.00135 -0.00000 -0.00000 -0.00000 -0.00000 -0.00135 D102 -3.13954 0.00000 0.00000 -0.00000 -0.00000 -3.13954 D103 3.13399 -0.00000 0.00000 0.00000 0.00000 3.13399 D104 -0.00420 0.00000 0.00000 -0.00000 0.00000 -0.00420 D105 0.00328 -0.00000 -0.00000 0.00000 -0.00000 0.00328 D106 -3.14003 0.00000 -0.00000 0.00000 -0.00000 -3.14003 D107 3.14146 -0.00000 -0.00000 0.00000 -0.00000 3.14146 D108 -0.00185 0.00000 -0.00000 0.00000 0.00000 -0.00185 D109 0.00090 -0.00000 0.00000 -0.00000 0.00000 0.00090 D110 3.14146 0.00000 0.00000 -0.00000 -0.00000 3.14146 D111 -3.13897 -0.00000 0.00000 -0.00000 0.00000 -3.13897 D112 0.00159 -0.00000 -0.00000 -0.00000 -0.00000 0.00159 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000145 0.000006 NO RMS Displacement 0.000034 0.000004 NO Predicted change in Energy=-2.439011D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.698613 5.255624 7.297024 2 9 0 -1.098348 8.020847 3.889211 3 9 0 3.916385 9.708280 4.006338 4 8 0 3.114794 5.639115 4.848449 5 1 0 3.293435 5.419488 3.912407 6 7 0 5.245577 7.458533 0.932360 7 7 0 4.379176 6.034008 2.446620 8 7 0 4.970326 7.082091 3.068865 9 7 0 2.057547 7.509883 8.469824 10 7 0 -0.507680 9.397690 15.390495 11 6 0 4.568142 6.309407 1.168457 12 6 0 5.475836 7.918197 2.150805 13 6 0 4.955345 7.170370 4.518997 14 6 0 3.553388 6.928335 5.047698 15 6 0 2.441472 8.032679 4.942326 16 6 0 1.081354 7.560682 4.600085 17 6 0 0.135996 8.437666 4.212804 18 6 0 0.376363 9.857387 4.376352 19 6 0 1.664941 10.258628 4.339080 20 6 0 2.680446 9.398545 4.454174 21 6 0 3.101070 7.551035 6.299581 22 6 0 2.320454 6.882265 7.360413 23 6 0 1.044201 5.475821 8.866488 24 6 0 1.333868 6.725488 9.339876 25 6 0 0.939466 7.282819 10.648349 26 6 0 0.403363 6.470801 11.655533 27 6 0 0.027318 7.009770 12.875251 28 6 0 0.189763 8.380485 13.107050 29 6 0 0.730913 9.201239 12.111679 30 6 0 1.101415 8.651347 10.894510 31 6 0 -0.195951 8.943279 14.369980 32 1 0 4.204431 5.657427 0.387768 33 1 0 5.989664 8.831484 2.410315 34 1 0 0.851261 6.506400 4.679733 35 1 0 -0.454257 10.488440 4.687126 36 1 0 3.741199 8.326397 6.707725 37 1 0 0.481615 4.685481 9.341278 38 1 0 0.286099 5.404494 11.497209 39 1 0 -0.385567 6.374030 13.650067 40 1 0 0.857323 10.262443 12.293565 41 1 0 1.521031 9.280566 10.118860 42 1 0 5.341379 8.145056 4.803999 43 1 0 5.601837 6.391975 4.932278 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.204098 0.000000 3 F 5.964333 5.292324 0.000000 4 O 2.854497 4.933898 4.231998 0.000000 5 H 3.745122 5.104445 4.334815 0.977917 0.000000 6 N 7.612011 7.021719 4.034533 4.815213 4.104783 7 N 5.596224 6.002654 4.018355 2.742879 1.924838 8 N 5.649550 6.195404 2.981027 2.948237 2.507544 9 N 2.566316 5.585944 5.311397 4.210927 5.164031 10 N 9.355678 11.598454 12.217522 11.763671 12.728750 11 C 6.848649 6.514647 4.475567 4.012961 3.153744 12 C 6.916667 6.800918 3.013186 4.248061 3.756283 13 C 4.689349 6.145497 2.789847 2.416797 2.489073 14 C 3.361193 4.916739 2.990701 1.376282 1.906063 15 C 3.715976 3.693171 2.420554 2.488237 2.935190 16 C 3.601081 2.338417 3.605844 2.808733 3.154506 17 C 4.698891 1.342407 3.993548 4.136323 4.378248 18 C 5.608466 2.405194 3.562429 5.051307 5.330994 19 C 5.812109 3.584105 2.341495 4.868412 5.123604 20 C 5.119530 4.061590 1.350569 3.804921 4.062285 21 C 2.868918 4.864742 3.252293 2.400294 3.206102 22 C 1.742603 5.003381 4.667245 2.913136 3.869774 23 C 1.714631 5.986732 7.055793 4.523125 5.441061 24 C 2.542987 6.107649 6.634234 4.952254 5.916329 25 C 3.989637 7.098121 7.672106 6.408795 7.374692 26 C 4.706477 8.060617 9.018469 7.374277 8.331493 27 C 6.081683 9.112536 10.053079 8.708659 9.671043 28 C 6.767406 9.314350 9.923392 9.180164 10.146021 29 C 6.299620 8.505792 8.723581 8.433631 9.385958 30 C 4.982919 7.369579 7.515855 7.048552 7.999976 31 C 8.198468 10.559911 11.175938 10.608397 11.573839 32 H 7.360597 6.779772 5.439341 4.591875 3.648234 33 H 7.421578 7.285888 2.759447 4.939696 4.600831 34 H 3.022029 2.592190 4.483356 2.429862 2.781075 35 H 6.231275 2.672179 4.491618 6.023297 6.351351 36 H 3.734847 5.608797 3.039372 3.327278 4.057636 37 H 2.446450 6.583767 8.092449 5.294201 6.157738 38 H 4.433837 8.163555 9.370950 7.229286 8.159259 39 H 6.779069 9.924433 11.073640 9.500584 10.453144 40 H 7.123301 8.915299 8.851162 9.049922 9.981615 41 H 4.918785 6.874341 6.579026 6.601324 7.521263 42 H 5.275769 6.505563 2.260651 3.352521 3.523880 43 H 4.703029 6.973786 3.833535 2.599848 2.704550 6 7 8 9 10 6 N 0.000000 7 N 2.252311 0.000000 8 N 2.186807 1.354668 0.000000 9 N 8.184103 6.621719 6.151232 0.000000 10 N 15.681135 14.238667 13.681854 7.618392 0.000000 11 C 1.354677 1.321081 2.090537 7.813719 15.413236 12 C 1.322467 2.200077 1.340690 7.195932 14.604135 13 C 3.609881 2.432702 1.452894 4.911369 12.369118 14 C 4.481141 2.871820 2.438675 3.779774 11.382594 15 C 4.926711 3.738707 3.287640 3.586636 10.941892 16 C 5.550080 4.224189 4.206874 3.991292 11.060407 17 C 6.150433 5.186671 5.149459 4.761865 11.237293 18 C 6.428439 5.862133 5.524155 5.009358 11.059123 19 C 5.680425 5.366180 4.757038 4.977227 11.295808 20 C 4.769352 4.270371 3.539575 4.481126 11.391544 21 C 5.780530 4.333617 3.761855 2.408442 9.953790 22 C 7.085782 5.394742 5.047687 1.301468 8.877383 23 C 9.194188 7.255918 7.183801 2.306864 7.768659 24 C 9.301889 7.567630 7.257863 1.376944 6.866000 25 C 10.628919 8.981063 8.587008 2.459193 5.390256 26 C 11.807163 10.040018 9.744830 3.736945 4.831834 27 C 13.040869 11.342271 10.981974 4.876446 3.509251 28 C 13.214928 11.691959 11.193962 5.074488 2.595237 29 C 12.181806 10.805301 10.209598 4.228918 3.510462 30 C 10.855474 9.431915 8.869710 2.845387 4.833229 31 C 14.573412 13.098174 12.564619 6.476474 1.159791 32 H 2.150476 2.100290 3.131220 8.565065 16.164015 33 H 2.150119 3.228136 2.129111 7.343421 14.526567 34 H 5.853151 4.201920 4.460159 4.102060 11.177062 35 H 7.467711 6.944343 6.606670 5.430448 10.758936 36 H 6.030853 4.880479 4.037370 2.570287 9.725798 37 H 10.054604 8.034041 8.076845 3.349663 7.731536 38 H 11.850381 9.953026 9.787405 4.090935 5.633239 39 H 13.950842 12.179311 11.880605 5.838996 3.490920 40 H 12.497826 11.280312 10.588981 4.861904 3.493138 41 H 10.078880 8.807519 8.150666 2.478404 5.649737 42 H 3.933203 3.307506 2.068397 4.962386 12.159543 43 H 4.154974 2.793123 2.085035 5.130882 12.479377 11 12 13 14 15 11 C 0.000000 12 C 2.092157 0.000000 13 C 3.480992 2.537418 0.000000 14 C 4.057254 3.614917 1.517758 0.000000 15 C 4.662026 4.124690 2.691160 1.570680 0.000000 16 C 5.049698 5.043635 3.894447 2.590593 1.479808 17 C 5.782858 5.747658 4.992586 3.828015 2.451823 18 C 6.360013 5.892210 5.311072 4.373047 2.813283 19 C 5.837617 4.978864 4.516245 3.893485 2.433466 20 C 4.888978 3.912946 3.184985 2.686305 1.470031 21 C 5.479268 4.794441 2.598792 1.469544 1.584042 22 C 6.612155 6.178156 3.885782 2.621240 2.680530 23 C 8.507215 8.408626 6.088450 4.794682 4.887631 24 C 8.798053 8.382195 6.045981 4.836342 4.719531 25 C 10.197214 9.653529 7.328634 6.190762 5.947857 26 C 11.284955 10.870364 8.493532 7.334540 7.187524 27 C 12.576113 12.063388 9.702485 8.585475 8.354985 28 C 12.883694 12.173561 9.895949 8.853015 8.476666 29 C 11.951616 11.107633 8.922952 7.939287 7.462651 30 C 10.587681 9.804359 7.595606 6.570095 6.132454 31 C 14.279849 13.510300 11.257039 10.248048 9.831879 32 H 1.080203 3.136216 4.463174 4.873808 5.430824 33 H 3.150208 1.079563 2.876744 4.063645 4.431573 34 H 5.116939 5.456679 4.160553 2.759514 2.219742 35 H 7.420906 6.942988 6.348358 5.372670 3.805409 36 H 5.952779 4.892966 2.757005 2.178427 2.211831 37 H 9.280724 9.332503 7.031595 5.735940 5.864772 38 H 11.217749 10.982138 8.579955 7.388739 7.383731 39 H 13.428849 12.998982 10.608295 9.477519 9.304193 40 H 12.375973 11.388667 9.316577 8.419479 7.843601 41 H 9.910721 8.999246 6.899703 5.948122 5.403789 42 H 4.145440 2.666268 1.086398 2.176399 2.905379 43 H 3.904061 3.175189 1.093001 2.120648 3.560887 16 17 18 19 20 16 C 0.000000 17 C 1.346399 0.000000 18 C 2.412866 1.449183 0.000000 19 C 2.772654 2.381075 1.350117 0.000000 20 C 2.440517 2.730526 2.350615 1.335755 0.000000 21 C 2.639627 3.732615 4.054885 3.638281 2.644947 22 C 3.100811 4.135042 4.640632 4.577989 3.861021 23 C 4.748708 5.590540 6.309156 6.614982 6.126465 24 C 4.819432 5.536543 5.946610 6.131936 5.729623 25 C 6.056306 6.587524 6.803193 7.013460 6.773117 26 C 7.171253 7.702874 8.028461 8.334849 8.100393 27 C 8.360195 8.780016 8.970063 9.279175 9.146577 28 C 8.592757 8.894592 8.856701 9.087401 9.061579 29 C 7.696641 7.957964 7.771198 7.899605 7.904238 30 C 6.388250 6.754471 6.668329 6.773077 6.673048 31 C 9.949570 10.175168 10.051653 10.286497 10.334609 32 H 5.578494 6.238012 6.942807 6.575175 5.731854 33 H 5.522819 6.137547 6.035472 4.945716 3.930629 34 H 1.082034 2.111733 3.398041 3.854521 3.429475 35 H 3.307181 2.186105 1.088457 2.159849 3.326936 36 H 3.478972 4.385716 4.370510 3.695246 2.711677 37 H 5.577220 6.363929 7.170089 7.581702 7.136639 38 H 7.269931 7.892099 8.398989 8.758004 8.443322 39 H 9.244575 9.674324 9.935597 10.295103 10.154436 40 H 8.157165 8.315576 7.942144 7.995379 8.094822 41 H 5.797258 6.124565 5.883824 5.863716 5.783323 42 H 4.304752 5.247013 5.269379 4.266092 2.962124 43 H 4.680918 5.880299 6.294737 5.549959 4.219309 21 22 23 24 25 21 C 0.000000 22 C 1.477153 0.000000 23 C 3.889246 2.423875 0.000000 24 C 3.612191 2.217251 1.367359 0.000000 25 C 4.863770 3.588606 2.539929 1.475897 0.000000 26 C 6.093501 4.721503 3.029758 2.508580 1.400429 27 C 7.278760 5.973957 4.411035 3.779784 2.421913 28 C 7.450190 6.309385 5.210519 4.270784 2.795020 29 C 6.490092 5.520761 4.950571 3.765075 2.421810 30 C 5.130563 4.135885 3.768303 2.485931 1.399889 31 C 8.828365 7.727490 6.621908 5.706215 4.230465 32 H 6.304973 7.325802 9.050344 9.461560 10.889509 33 H 5.010979 6.462664 8.797741 8.609905 9.786116 34 H 2.962568 3.079911 4.316044 4.690186 6.019551 35 H 4.885561 5.277309 6.696178 6.245421 6.910474 36 H 1.085143 2.128389 4.478822 3.909779 4.946441 37 H 4.932024 3.482960 1.080076 2.210875 2.943506 38 H 6.288644 4.841021 2.738704 2.738053 2.162304 39 H 8.220196 6.865900 5.072833 4.653786 3.404691 40 H 6.950825 6.156487 5.889952 4.632647 3.404650 41 H 4.480479 3.741651 4.033843 2.677736 2.146991 42 H 2.758371 4.154021 6.488018 6.216872 7.367273 43 H 3.076813 4.111412 6.090107 6.144405 7.429992 26 27 28 29 30 26 C 0.000000 27 C 1.385499 0.000000 28 C 2.408199 1.399635 0.000000 29 C 2.787589 2.425000 1.399015 0.000000 30 C 2.412719 2.787793 2.408279 1.386057 0.000000 31 C 3.720289 2.454083 1.435446 2.454699 3.721193 32 H 11.919406 13.236855 13.612962 12.730829 11.357107 33 H 11.056837 12.181260 12.176304 11.041179 9.793314 34 H 6.990256 8.252198 8.658490 7.906356 6.579273 35 H 8.089230 8.909458 8.703640 7.627942 6.657826 36 H 6.250216 7.318797 7.318947 6.247391 4.960164 37 H 2.923913 4.254135 5.283869 5.303710 4.304041 38 H 1.084356 2.131403 3.384877 3.871783 3.401476 39 H 2.147077 1.083965 2.156788 3.406798 3.871741 40 H 3.871655 3.406926 2.156191 1.084074 2.147689 41 H 3.391951 3.871096 3.392890 2.145205 1.083341 42 H 8.609916 9.730017 9.774213 8.704832 7.438276 43 H 8.498971 9.723567 10.003581 9.119302 7.804279 31 32 33 34 35 31 C 0.000000 32 H 15.022065 0.000000 33 H 13.465063 4.165620 0.000000 34 H 10.046687 5.512301 6.079429 0.000000 35 H 9.808767 7.970354 7.032317 4.190594 0.000000 36 H 8.636657 6.876034 4.876314 3.972013 5.134112 37 H 6.623880 9.745223 9.775796 5.018206 7.497421 38 H 4.583469 11.782911 11.262618 6.929040 8.530643 39 H 2.674934 14.052408 13.153504 9.056167 9.862423 40 H 2.676019 13.196867 11.227965 8.489896 7.721996 41 H 4.597153 10.724827 8.921436 6.142369 5.904613 42 H 11.081840 5.194617 2.573165 4.781402 6.252560 43 H 11.366342 4.810912 3.530143 4.758661 7.315559 36 37 38 39 40 36 H 0.000000 37 H 5.551285 0.000000 38 H 6.588960 2.281062 0.000000 39 H 8.308914 4.708382 2.454777 0.000000 40 H 6.577737 6.321365 4.955819 4.301701 0.000000 41 H 4.180362 4.774916 4.295211 4.955047 2.476677 42 H 2.493518 7.494856 8.824149 10.685848 8.982410 43 H 3.218101 6.969080 8.504735 10.575877 9.574940 41 42 43 41 H 0.000000 42 H 6.643206 0.000000 43 H 7.203997 1.776959 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3249911 0.0642610 0.0618947 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.0081896487 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2862.9740685795 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Lowest energy guess from the checkpoint file: "/tmp/Gau-94797.chk" B after Tr= 0.000010 -0.000012 0.000008 Rot= 1.000000 0.000000 -0.000000 -0.000001 Ang= 0.00 deg. B after Tr= -0.000023 0.000007 -0.000005 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36561243. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 1807. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 1771 1289. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 1807. Iteration 1 A^-1*A deviation from orthogonality is 2.29D-15 for 1957 1833. Error on total polarization charges = 0.00838 SCF Done: E(RwB97XD) = -1754.31092692 A.U. after 3 cycles NFock= 3 Conv=0.80D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001689 -0.000000366 0.000000183 2 9 -0.000000046 -0.000002399 -0.000000118 3 9 -0.000001484 0.000001000 0.000000029 4 8 0.000001432 0.000000497 0.000000181 5 1 0.000001614 0.000000652 0.000000162 6 7 0.000000291 0.000001830 0.000000181 7 7 0.000001330 0.000001304 0.000000172 8 7 0.000000494 0.000001789 0.000000132 9 7 -0.000000157 0.000000055 -0.000000035 10 7 -0.000001669 -0.000001380 -0.000000182 11 6 0.000001121 0.000001393 0.000000130 12 6 0.000000045 0.000001978 0.000000120 13 6 0.000000410 0.000001836 0.000000080 14 6 0.000000551 0.000000796 0.000000075 15 6 -0.000000113 0.000000327 0.000000087 16 6 0.000000089 -0.000000925 -0.000000089 17 6 -0.000000795 -0.000001595 -0.000000221 18 6 -0.000001359 -0.000001335 -0.000000189 19 6 -0.000001507 -0.000000769 -0.000000139 20 6 -0.000001238 0.000000552 -0.000000241 21 6 0.000000137 0.000000596 0.000000078 22 6 0.000000398 0.000000149 0.000000020 23 6 0.000001400 -0.000000618 0.000000064 24 6 0.000000491 -0.000000520 0.000000021 25 6 0.000000078 -0.000000645 -0.000000065 26 6 0.000000581 -0.000000963 0.000000021 27 6 0.000000201 -0.000001117 -0.000000035 28 6 -0.000000857 -0.000001029 -0.000000060 29 6 -0.000001423 -0.000000750 -0.000000147 30 6 -0.000000927 -0.000000510 -0.000000092 31 6 -0.000001174 -0.000001313 -0.000000312 32 1 0.000001613 0.000001072 0.000000184 33 1 -0.000000659 0.000002418 0.000000091 34 1 0.000000819 -0.000001145 0.000000040 35 1 -0.000002002 -0.000001906 -0.000000242 36 1 -0.000000441 0.000001043 0.000000034 37 1 0.000001947 -0.000001034 0.000000080 38 1 0.000001384 -0.000001080 0.000000066 39 1 0.000000614 -0.000001423 -0.000000041 40 1 -0.000002137 -0.000000608 -0.000000227 41 1 -0.000001354 -0.000000267 -0.000000132 42 1 -0.000000294 0.000002121 0.000000121 43 1 0.000000905 0.000002290 0.000000216 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002418 RMS 0.000000969 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 0.000000078 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= -1.73D-11 DEPred=-2.44D-11 R= 7.09D-01 Trust test= 7.09D-01 RLast= 9.65D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 ITU= 0 0 0 -1 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 ITU= 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 ITU= -1 -1 0 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 0 0 0 -1 -1 ITU= 0 -1 -1 0 -1 0 -1 -1 -1 -1 0 0 0 -1 -1 0 -1 -1 0 0 Eigenvalues --- 0.00221 0.00268 0.00364 0.00982 0.01164 Eigenvalues --- 0.01276 0.01558 0.01590 0.01688 0.01818 Eigenvalues --- 0.01867 0.01975 0.01990 0.02057 0.02102 Eigenvalues --- 0.02117 0.02144 0.02158 0.02165 0.02198 Eigenvalues --- 0.02212 0.02226 0.02257 0.02274 0.02391 Eigenvalues --- 0.02466 0.02530 0.02553 0.02601 0.02808 Eigenvalues --- 0.03241 0.03550 0.05079 0.05411 0.05500 Eigenvalues --- 0.05827 0.06322 0.06630 0.07126 0.07309 Eigenvalues --- 0.07927 0.08263 0.09242 0.10426 0.12347 Eigenvalues --- 0.13162 0.15153 0.15855 0.15914 0.15969 Eigenvalues --- 0.15994 0.16002 0.16010 0.16038 0.16131 Eigenvalues --- 0.16734 0.17801 0.19288 0.20636 0.20838 Eigenvalues --- 0.22017 0.22683 0.22863 0.22987 0.23846 Eigenvalues --- 0.24036 0.24290 0.24661 0.24779 0.25018 Eigenvalues --- 0.25125 0.25535 0.25858 0.26033 0.28261 Eigenvalues --- 0.29539 0.30095 0.30459 0.30981 0.32474 Eigenvalues --- 0.33237 0.34041 0.34414 0.34843 0.35014 Eigenvalues --- 0.35158 0.35204 0.35291 0.35391 0.35418 Eigenvalues --- 0.35447 0.35474 0.35625 0.35705 0.35792 Eigenvalues --- 0.36005 0.36223 0.36906 0.40672 0.42211 Eigenvalues --- 0.42425 0.42616 0.44231 0.45842 0.46643 Eigenvalues --- 0.46832 0.47933 0.48364 0.49100 0.50498 Eigenvalues --- 0.51287 0.51421 0.52036 0.52742 0.53523 Eigenvalues --- 0.55032 0.56215 0.56862 0.58200 0.61259 Eigenvalues --- 0.64732 0.68179 1.28582 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 179 178 177 176 175 174 173 172 171 170 RFO step: Lambda=-1.46256786D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.34375 0.65625 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002104 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29304 0.00000 -0.00000 0.00000 0.00000 3.29304 R2 3.24018 -0.00000 0.00000 -0.00000 0.00000 3.24018 R3 2.53678 -0.00000 0.00000 -0.00000 -0.00000 2.53678 R4 2.55221 -0.00000 0.00000 0.00000 0.00000 2.55221 R5 1.84800 -0.00000 0.00000 -0.00000 -0.00000 1.84800 R6 2.60080 0.00000 -0.00000 0.00000 -0.00000 2.60080 R7 2.55997 -0.00000 -0.00000 0.00000 0.00000 2.55997 R8 2.49910 -0.00000 0.00000 -0.00000 -0.00000 2.49910 R9 2.55995 0.00000 -0.00000 0.00000 0.00000 2.55995 R10 2.49648 0.00000 0.00000 -0.00000 -0.00000 2.49648 R11 2.53354 -0.00000 -0.00000 0.00000 0.00000 2.53354 R12 2.74557 0.00000 -0.00000 0.00000 0.00000 2.74557 R13 2.45942 0.00000 -0.00000 0.00000 -0.00000 2.45942 R14 2.60205 0.00000 0.00000 0.00000 0.00000 2.60205 R15 2.19169 0.00000 -0.00000 0.00000 0.00000 2.19169 R16 2.04129 0.00000 0.00000 -0.00000 -0.00000 2.04129 R17 2.04008 -0.00000 0.00000 -0.00000 -0.00000 2.04008 R18 2.86815 0.00000 -0.00000 0.00000 0.00000 2.86815 R19 2.05300 0.00000 0.00000 0.00000 0.00000 2.05300 R20 2.06547 -0.00000 0.00000 -0.00000 0.00000 2.06547 R21 2.96816 0.00000 0.00000 -0.00000 0.00000 2.96816 R22 2.77703 0.00000 -0.00000 0.00000 0.00000 2.77704 R23 2.79643 0.00000 -0.00000 0.00000 0.00000 2.79643 R24 2.77796 0.00000 -0.00000 0.00000 0.00000 2.77796 R25 2.99341 -0.00000 -0.00000 -0.00000 -0.00000 2.99340 R26 2.54433 0.00000 0.00000 -0.00000 0.00000 2.54433 R27 2.04475 0.00000 0.00000 0.00000 0.00000 2.04475 R28 2.73856 0.00000 -0.00000 0.00000 0.00000 2.73856 R29 2.55135 -0.00000 0.00000 -0.00000 -0.00000 2.55135 R30 2.05689 0.00000 0.00000 -0.00000 0.00000 2.05689 R31 2.52421 -0.00000 0.00000 -0.00000 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0.00000 -0.00000 0.00000 0.00000 0.00090 D110 3.14146 -0.00000 0.00000 0.00000 0.00000 3.14146 D111 -3.13897 0.00000 -0.00000 0.00000 0.00000 -3.13897 D112 0.00159 -0.00000 0.00000 -0.00000 0.00000 0.00159 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 0.000021 0.000004 NO Predicted change in Energy=-3.604705D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.698638 5.255611 7.297033 2 9 0 -1.098349 8.020871 3.889245 3 9 0 3.916395 9.708276 4.006339 4 8 0 3.114787 5.639113 4.848441 5 1 0 3.293424 5.419489 3.912398 6 7 0 5.245570 7.458532 0.932351 7 7 0 4.379166 6.034007 2.446609 8 7 0 4.970321 7.082085 3.068856 9 7 0 2.057548 7.509880 8.469822 10 7 0 -0.507710 9.397700 15.390477 11 6 0 4.568130 6.309408 1.168446 12 6 0 5.475833 7.918192 2.150797 13 6 0 4.955345 7.170360 4.518988 14 6 0 3.553389 6.928329 5.047694 15 6 0 2.441479 8.032681 4.942335 16 6 0 1.081356 7.560692 4.600101 17 6 0 0.136000 8.437683 4.212829 18 6 0 0.376376 9.857402 4.376380 19 6 0 1.664956 10.258635 4.339099 20 6 0 2.680457 9.398547 4.454184 21 6 0 3.101082 7.551026 6.299582 22 6 0 2.320464 6.882257 7.360415 23 6 0 1.044220 5.475810 8.866494 24 6 0 1.333875 6.725483 9.339876 25 6 0 0.939465 7.282817 10.648345 26 6 0 0.403382 6.470797 11.655538 27 6 0 0.027330 7.009769 12.875252 28 6 0 0.189747 8.380490 13.107038 29 6 0 0.730877 9.201246 12.111658 30 6 0 1.101387 8.651350 10.894493 31 6 0 -0.195975 8.943287 14.369965 32 1 0 4.204416 5.657432 0.387757 33 1 0 5.989665 8.831476 2.410308 34 1 0 0.851257 6.506411 4.679749 35 1 0 -0.454238 10.488459 4.687163 36 1 0 3.741220 8.326382 6.707727 37 1 0 0.481640 4.685468 9.341288 38 1 0 0.286140 5.404486 11.497224 39 1 0 -0.385539 6.374027 13.650075 40 1 0 0.857266 10.262454 12.293534 41 1 0 1.520988 9.280571 10.118837 42 1 0 5.341385 8.145043 4.803992 43 1 0 5.601835 6.391961 4.932264 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.204116 0.000000 3 F 5.964339 5.292324 0.000000 4 O 2.854498 4.933897 4.231997 0.000000 5 H 3.745125 5.104448 4.334814 0.977917 0.000000 6 N 7.612015 7.021734 4.034533 4.815213 4.104783 7 N 5.596226 6.002666 4.018355 2.742880 1.924838 8 N 5.649550 6.195411 2.981026 2.948237 2.507543 9 N 2.566316 5.585918 5.311396 4.210929 5.164033 10 N 9.355678 11.598399 12.217518 11.763673 12.728751 11 C 6.848654 6.514663 4.475567 4.012962 3.153744 12 C 6.916668 6.800927 3.013186 4.248061 3.756283 13 C 4.689344 6.145499 2.789847 2.416798 2.489073 14 C 3.361193 4.916738 2.990702 1.376282 1.906063 15 C 3.715984 3.693172 2.420554 2.488238 2.935192 16 C 3.601094 2.338417 3.605844 2.808733 3.154510 17 C 4.698908 1.342407 3.993548 4.136323 4.378251 18 C 5.608482 2.405194 3.562429 5.051307 5.330996 19 C 5.812122 3.584105 2.341495 4.868411 5.123604 20 C 5.119539 4.061591 1.350569 3.804921 4.062285 21 C 2.868918 4.864740 3.252295 2.400295 3.206103 22 C 1.742603 5.003373 4.667248 2.913138 3.869776 23 C 1.714631 5.986731 7.055796 4.523126 5.441063 24 C 2.542987 6.107628 6.634235 4.952256 5.916331 25 C 3.989637 7.098087 7.672105 6.408797 7.374693 26 C 4.706477 8.060598 9.018469 7.374279 8.331496 27 C 6.081683 9.112508 10.053078 8.708662 9.671046 28 C 6.767406 9.314303 9.923389 9.180166 10.146022 29 C 6.299620 8.505729 8.723577 8.433632 9.385958 30 C 4.982918 7.369521 7.515852 7.048554 7.999976 31 C 8.198468 10.559859 11.175935 10.608399 11.573840 32 H 7.360604 6.779792 5.439342 4.591876 3.648235 33 H 7.421577 7.285895 2.759446 4.939696 4.600830 34 H 3.022041 2.592190 4.483357 2.429863 2.781080 35 H 6.231292 2.672179 4.491618 6.023297 6.351353 36 H 3.734844 5.608797 3.039377 3.327278 4.057636 37 H 2.446451 6.583772 8.092454 5.294202 6.157740 38 H 4.433838 8.163555 9.370950 7.229289 8.159263 39 H 6.779070 9.924414 11.073639 9.500587 10.453147 40 H 7.123300 8.915223 8.851157 9.049923 9.981615 41 H 4.918785 6.874270 6.579022 6.601325 7.521261 42 H 5.275763 6.505563 2.260651 3.352522 3.523880 43 H 4.703018 6.973787 3.833535 2.599849 2.704551 6 7 8 9 10 6 N 0.000000 7 N 2.252311 0.000000 8 N 2.186807 1.354668 0.000000 9 N 8.184105 6.621722 6.151235 0.000000 10 N 15.681135 14.238670 13.681859 7.618391 0.000000 11 C 1.354677 1.321081 2.090537 7.813721 15.413237 12 C 1.322467 2.200077 1.340690 7.195934 14.604139 13 C 3.609881 2.432702 1.452894 4.911373 12.369126 14 C 4.481143 2.871822 2.438676 3.779775 11.382595 15 C 4.926717 3.738713 3.287644 3.586626 10.941877 16 C 5.550090 4.224198 4.206879 3.991274 11.060377 17 C 6.150445 5.186680 5.149465 4.761843 11.237251 18 C 6.428449 5.862141 5.524159 5.009338 11.059081 19 C 5.680432 5.366185 4.757040 4.977213 11.295780 20 C 4.769357 4.270375 3.539577 4.481119 11.391528 21 C 5.780533 4.333619 3.761856 2.408442 9.953791 22 C 7.085784 5.394745 5.047688 1.301468 8.877382 23 C 9.194191 7.255920 7.183802 2.306864 7.768659 24 C 9.301892 7.567632 7.257865 1.376944 6.866000 25 C 10.628921 8.981066 8.587011 2.459193 5.390256 26 C 11.807165 10.040021 9.744831 3.736944 4.831834 27 C 13.040870 11.342274 10.981976 4.876445 3.509251 28 C 13.214930 11.691962 11.193965 5.074487 2.595237 29 C 12.181807 10.805304 10.209604 4.228918 3.510462 30 C 10.855476 9.431918 8.869716 2.845388 4.833229 31 C 14.573413 13.098177 12.564623 6.476474 1.159791 32 H 2.150476 2.100290 3.131220 8.565067 16.164014 33 H 2.150119 3.228136 2.129111 7.343423 14.526571 34 H 5.853162 4.201931 4.460165 4.102040 11.177032 35 H 7.467722 6.944352 6.606674 5.430424 10.758882 36 H 6.030854 4.880480 4.037369 2.570292 9.725805 37 H 10.054607 8.034043 8.076846 3.349663 7.731535 38 H 11.850383 9.953029 9.787405 4.090933 5.633239 39 H 13.950844 12.179314 11.880606 5.838995 3.490920 40 H 12.497827 11.280314 10.588988 4.861905 3.493138 41 H 10.078882 8.807522 8.150673 2.478406 5.649737 42 H 3.933203 3.307506 2.068397 4.962391 12.159553 43 H 4.154973 2.793123 2.085035 5.130890 12.479392 11 12 13 14 15 11 C 0.000000 12 C 2.092157 0.000000 13 C 3.480992 2.537418 0.000000 14 C 4.057256 3.614919 1.517758 0.000000 15 C 4.662033 4.124694 2.691160 1.570680 0.000000 16 C 5.049709 5.043642 3.894448 2.590592 1.479808 17 C 5.782871 5.747666 4.992587 3.828014 2.451824 18 C 6.360024 5.892217 5.311072 4.373047 2.813283 19 C 5.837624 4.978868 4.516244 3.893485 2.433465 20 C 4.888983 3.912949 3.184985 2.686306 1.470031 21 C 5.479271 4.794443 2.598791 1.469544 1.584042 22 C 6.612158 6.178158 3.885783 2.621241 2.680528 23 C 8.507219 8.408628 6.088449 4.794682 4.887632 24 C 8.798056 8.382197 6.045984 4.836343 4.719525 25 C 10.197216 9.653531 7.328639 6.190763 5.947848 26 C 11.284958 10.870365 8.493533 7.334541 7.187519 27 C 12.576115 12.063389 9.702488 8.585475 8.354977 28 C 12.883695 12.173564 9.895956 8.853016 8.476653 29 C 11.951616 11.107637 8.922963 7.939289 7.462634 30 C 10.587682 9.804363 7.595617 6.570097 6.132438 31 C 14.279850 13.510303 11.257047 10.248049 9.831865 32 H 1.080203 3.136216 4.463174 4.873811 5.430832 33 H 3.150208 1.079563 2.876744 4.063645 4.431575 34 H 5.116953 5.456687 4.160554 2.759513 2.219742 35 H 7.420917 6.942994 6.348358 5.372670 3.805409 36 H 5.952781 4.892966 2.757003 2.178426 2.211831 37 H 9.280728 9.332504 7.031593 5.735940 5.864775 38 H 11.217753 10.982137 8.579951 7.388738 7.383730 39 H 13.428852 12.998982 10.608296 9.477519 9.304187 40 H 12.375972 11.388672 9.316591 8.419482 7.843580 41 H 9.910720 8.999252 6.899718 5.948124 5.403768 42 H 4.145440 2.666268 1.086398 2.176399 2.905377 43 H 3.904060 3.175188 1.093001 2.120648 3.560887 16 17 18 19 20 16 C 0.000000 17 C 1.346399 0.000000 18 C 2.412866 1.449183 0.000000 19 C 2.772653 2.381075 1.350117 0.000000 20 C 2.440517 2.730526 2.350615 1.335754 0.000000 21 C 2.639625 3.732614 4.054886 3.638282 2.644948 22 C 3.100806 4.135037 4.640628 4.577987 3.861021 23 C 4.748708 5.590541 6.309159 6.614986 6.126469 24 C 4.819419 5.536527 5.946597 6.131928 5.729619 25 C 6.056286 6.587498 6.803169 7.013445 6.773108 26 C 7.171242 7.702860 8.028448 8.334841 8.100389 27 C 8.360180 8.779995 8.970043 9.279162 9.146569 28 C 8.592730 8.894555 8.856664 9.087378 9.061565 29 C 7.696606 7.957914 7.771148 7.899573 7.904221 30 C 6.388216 6.754425 6.668284 6.773047 6.673032 31 C 9.949541 10.175128 10.051613 10.286470 10.334594 32 H 5.578508 6.238027 6.942820 6.575183 5.731860 33 H 5.522823 6.137552 6.035476 4.945718 3.930630 34 H 1.082034 2.111733 3.398041 3.854521 3.429475 35 H 3.307181 2.186105 1.088457 2.159849 3.326936 36 H 3.478972 4.385717 4.370513 3.695251 2.711681 37 H 5.577223 6.363935 7.170097 7.581709 7.136644 38 H 7.269931 7.892099 8.398990 8.758005 8.443322 39 H 9.244565 9.674310 9.935584 10.295095 10.154431 40 H 8.157123 8.315516 7.942082 7.995337 8.094800 41 H 5.797215 6.124506 5.883764 5.863676 5.783302 42 H 4.304751 5.247013 5.269377 4.266090 2.962123 43 H 4.680918 5.880299 6.294737 5.549958 4.219309 21 22 23 24 25 21 C 0.000000 22 C 1.477153 0.000000 23 C 3.889247 2.423875 0.000000 24 C 3.612191 2.217251 1.367359 0.000000 25 C 4.863770 3.588606 2.539929 1.475897 0.000000 26 C 6.093500 4.721503 3.029759 2.508580 1.400429 27 C 7.278759 5.973956 4.411035 3.779784 2.421913 28 C 7.450190 6.309385 5.210518 4.270784 2.795020 29 C 6.490094 5.520762 4.950570 3.765075 2.421810 30 C 5.130565 4.135886 3.768302 2.485931 1.399889 31 C 8.828366 7.727490 6.621908 5.706215 4.230465 32 H 6.304977 7.325806 9.050349 9.461563 10.889511 33 H 5.010980 6.462665 8.797742 8.609907 9.786118 34 H 2.962565 3.079902 4.316041 4.690169 6.019529 35 H 4.885561 5.277304 6.696181 6.245404 6.910444 36 H 1.085143 2.128390 4.478822 3.909782 4.946446 37 H 4.932025 3.482960 1.080076 2.210874 2.943506 38 H 6.288641 4.841020 2.738706 2.738053 2.162304 39 H 8.220194 6.865899 5.072835 4.653786 3.404691 40 H 6.950828 6.156488 5.889950 4.632647 3.404650 41 H 4.480483 3.741652 4.033842 2.677736 2.146991 42 H 2.758370 4.154021 6.488016 6.216874 7.367278 43 H 3.076810 4.111412 6.090103 6.144409 7.430000 26 27 28 29 30 26 C 0.000000 27 C 1.385499 0.000000 28 C 2.408199 1.399635 0.000000 29 C 2.787589 2.425000 1.399015 0.000000 30 C 2.412719 2.787793 2.408279 1.386057 0.000000 31 C 3.720289 2.454083 1.435446 2.454699 3.721193 32 H 11.919410 13.236858 13.612962 12.730827 11.357106 33 H 11.056837 12.181260 12.176308 11.041185 9.793320 34 H 6.990243 8.252181 8.658462 7.906320 6.579238 35 H 8.089214 8.909433 8.703594 7.627879 6.657769 36 H 6.250216 7.318799 7.318953 6.247401 4.960175 37 H 2.923915 4.254136 5.283868 5.303708 4.304039 38 H 1.084356 2.131403 3.384877 3.871783 3.401476 39 H 2.147077 1.083965 2.156788 3.406798 3.871741 40 H 3.871655 3.406926 2.156191 1.084074 2.147689 41 H 3.391951 3.871096 3.392890 2.145205 1.083341 42 H 8.609916 9.730019 9.774220 8.704845 7.438288 43 H 8.498974 9.723572 10.003594 9.119321 7.804297 31 32 33 34 35 31 C 0.000000 32 H 15.022065 0.000000 33 H 13.465067 4.165620 0.000000 34 H 10.046658 5.512317 6.079434 0.000000 35 H 9.808716 7.970368 7.032321 4.190594 0.000000 36 H 8.636664 6.876036 4.876314 3.972011 5.134114 37 H 6.623879 9.745229 9.775796 5.018206 7.497429 38 H 4.583469 11.782917 11.262615 6.929038 8.530643 39 H 2.674934 14.052412 13.153503 9.056155 9.862406 40 H 2.676019 13.196863 11.227973 8.489854 7.721917 41 H 4.597153 10.724824 8.921444 6.142326 5.904540 42 H 11.081849 5.194617 2.573165 4.781401 6.252558 43 H 11.366357 4.810911 3.530142 4.758661 7.315558 36 37 38 39 40 36 H 0.000000 37 H 5.551284 0.000000 38 H 6.588955 2.281068 0.000000 39 H 8.308912 4.708384 2.454777 0.000000 40 H 6.577751 6.321363 4.955820 4.301701 0.000000 41 H 4.180380 4.774913 4.295211 4.955047 2.476677 42 H 2.493515 7.494853 8.824143 10.685848 8.982427 43 H 3.218096 6.969075 8.504730 10.575879 9.574965 41 42 43 41 H 0.000000 42 H 6.643224 0.000000 43 H 7.204021 1.776959 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3249915 0.0642612 0.0618947 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.0083079034 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2862.9741868320 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ 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-94797.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= 36561243. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 181. Iteration 1 A*A^-1 deviation from orthogonality is 1.87D-15 for 3159 2976. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 181. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 2062 1762. Error on total polarization charges = 0.00838 SCF Done: E(RwB97XD) = -1754.31092692 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 0.000001644 -0.000000251 0.000000052 2 9 -0.000000221 -0.000002454 -0.000000212 3 9 -0.000001276 0.000001102 -0.000000053 4 8 0.000001440 0.000000496 0.000000214 5 1 0.000001642 0.000000644 0.000000143 6 7 0.000000331 0.000001775 0.000000170 7 7 0.000001277 0.000001266 0.000000189 8 7 0.000000469 0.000001736 0.000000201 9 7 0.000000088 -0.000000029 0.000000022 10 7 -0.000001619 -0.000001419 -0.000000238 11 6 0.000001164 0.000001413 0.000000131 12 6 -0.000000024 0.000002087 0.000000100 13 6 0.000000375 0.000001779 0.000000184 14 6 0.000000615 0.000001015 0.000000053 15 6 -0.000000339 -0.000000089 -0.000000073 16 6 0.000000129 -0.000000873 -0.000000012 17 6 -0.000000328 -0.000001458 -0.000000026 18 6 -0.000001499 -0.000001489 -0.000000200 19 6 -0.000001909 -0.000000340 -0.000000187 20 6 -0.000001109 0.000000120 0.000000003 21 6 -0.000000074 0.000000579 0.000000003 22 6 0.000000517 0.000000107 0.000000072 23 6 0.000001364 -0.000000704 0.000000082 24 6 0.000000497 -0.000000382 -0.000000045 25 6 0.000000033 -0.000000673 -0.000000018 26 6 0.000000581 -0.000000967 -0.000000007 27 6 0.000000132 -0.000001178 -0.000000106 28 6 -0.000000820 -0.000001018 -0.000000125 29 6 -0.000001319 -0.000000745 -0.000000133 30 6 -0.000000907 -0.000000489 -0.000000107 31 6 -0.000001246 -0.000001226 -0.000000129 32 1 0.000001620 0.000001072 0.000000194 33 1 -0.000000673 0.000002429 0.000000086 34 1 0.000000860 -0.000000966 -0.000000001 35 1 -0.000001891 -0.000001949 -0.000000306 36 1 -0.000000532 0.000001120 0.000000008 37 1 0.000001902 -0.000001052 0.000000085 38 1 0.000001299 -0.000001063 0.000000017 39 1 0.000000535 -0.000001413 -0.000000042 40 1 -0.000002069 -0.000000621 -0.000000190 41 1 -0.000001293 -0.000000283 -0.000000108 42 1 -0.000000295 0.000002105 0.000000098 43 1 0.000000929 0.000002285 0.000000208 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002454 RMS 0.000000962 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 0.000000039 Search for a local minimum. Step number 180 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 180 DE= 4.09D-12 DEPred=-3.60D-11 R=-1.14D-01 Trust test=-1.14D-01 RLast= 6.27D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 0 ITU= -1 0 0 0 -1 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 0 ITU= -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 ITU= 0 -1 -1 0 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 0 0 0 -1 ITU= -1 0 -1 -1 0 -1 0 -1 -1 -1 -1 0 0 0 -1 -1 0 -1 -1 0 Eigenvalues --- 0.00221 0.00268 0.00364 0.00982 0.01164 Eigenvalues --- 0.01276 0.01558 0.01590 0.01688 0.01818 Eigenvalues --- 0.01867 0.01975 0.01990 0.02057 0.02102 Eigenvalues --- 0.02117 0.02144 0.02158 0.02165 0.02198 Eigenvalues --- 0.02212 0.02226 0.02257 0.02274 0.02391 Eigenvalues --- 0.02466 0.02530 0.02553 0.02601 0.02808 Eigenvalues --- 0.03241 0.03550 0.05079 0.05411 0.05500 Eigenvalues --- 0.05827 0.06322 0.06630 0.07126 0.07309 Eigenvalues --- 0.07927 0.08263 0.09242 0.10426 0.12347 Eigenvalues --- 0.13162 0.15153 0.15855 0.15914 0.15969 Eigenvalues --- 0.15994 0.16002 0.16010 0.16038 0.16131 Eigenvalues --- 0.16734 0.17801 0.19288 0.20636 0.20838 Eigenvalues --- 0.22017 0.22683 0.22863 0.22987 0.23846 Eigenvalues --- 0.24036 0.24290 0.24661 0.24779 0.25018 Eigenvalues --- 0.25125 0.25535 0.25858 0.26033 0.28261 Eigenvalues --- 0.29539 0.30095 0.30459 0.30981 0.32474 Eigenvalues --- 0.33237 0.34041 0.34414 0.34843 0.35014 Eigenvalues --- 0.35158 0.35204 0.35291 0.35391 0.35418 Eigenvalues --- 0.35447 0.35474 0.35625 0.35705 0.35792 Eigenvalues --- 0.36005 0.36223 0.36906 0.40672 0.42211 Eigenvalues --- 0.42425 0.42616 0.44231 0.45842 0.46643 Eigenvalues --- 0.46832 0.47933 0.48364 0.49100 0.50498 Eigenvalues --- 0.51287 0.51421 0.52036 0.52742 0.53523 Eigenvalues --- 0.55032 0.56215 0.56862 0.58200 0.61259 Eigenvalues --- 0.64732 0.68179 1.28582 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 180 179 178 177 176 175 174 173 172 171 RFO step: Lambda=-3.52962734D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.67992 0.32008 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000757 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29304 -0.00000 -0.00000 -0.00000 -0.00000 3.29304 R2 3.24018 0.00000 -0.00000 0.00000 0.00000 3.24018 R3 2.53678 0.00000 0.00000 0.00000 0.00000 2.53678 R4 2.55221 0.00000 -0.00000 0.00000 0.00000 2.55221 R5 1.84800 0.00000 0.00000 0.00000 0.00000 1.84800 R6 2.60080 0.00000 0.00000 0.00000 0.00000 2.60080 R7 2.55997 -0.00000 -0.00000 -0.00000 -0.00000 2.55997 R8 2.49910 -0.00000 0.00000 -0.00000 -0.00000 2.49910 R9 2.55995 0.00000 -0.00000 0.00000 -0.00000 2.55995 R10 2.49648 0.00000 0.00000 0.00000 0.00000 2.49648 R11 2.53354 0.00000 -0.00000 0.00000 0.00000 2.53354 R12 2.74557 -0.00000 -0.00000 -0.00000 -0.00000 2.74557 R13 2.45942 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0.00000 -0.00000 -0.00000 -0.00185 D109 0.00090 -0.00000 -0.00000 -0.00000 -0.00000 0.00090 D110 3.14146 0.00000 -0.00000 0.00000 0.00000 3.14146 D111 -3.13897 -0.00000 -0.00000 -0.00000 -0.00000 -3.13897 D112 0.00159 0.00000 -0.00000 0.00000 0.00000 0.00159 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000043 0.000006 NO RMS Displacement 0.000008 0.000004 NO Predicted change in Energy=-6.538090D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.698633 5.255615 7.297032 2 9 0 -1.098346 8.020862 3.889229 3 9 0 3.916394 9.708278 4.006344 4 8 0 3.114789 5.639114 4.848445 5 1 0 3.293426 5.419489 3.912402 6 7 0 5.245569 7.458533 0.932354 7 7 0 4.379166 6.034008 2.446613 8 7 0 4.970322 7.082087 3.068859 9 7 0 2.057548 7.509882 8.469823 10 7 0 -0.507701 9.397696 15.390484 11 6 0 4.568130 6.309409 1.168450 12 6 0 5.475833 7.918194 2.150799 13 6 0 4.955345 7.170363 4.518991 14 6 0 3.553389 6.928331 5.047696 15 6 0 2.441477 8.032681 4.942333 16 6 0 1.081356 7.560689 4.600097 17 6 0 0.136000 8.437677 4.212818 18 6 0 0.376373 9.857397 4.376364 19 6 0 1.664952 10.258633 4.339089 20 6 0 2.680454 9.398546 4.454181 21 6 0 3.101078 7.551030 6.299583 22 6 0 2.320462 6.882260 7.360416 23 6 0 1.044216 5.475813 8.866493 24 6 0 1.333873 6.725485 9.339876 25 6 0 0.939466 7.282818 10.648347 26 6 0 0.403376 6.470798 11.655537 27 6 0 0.027325 7.009769 12.875252 28 6 0 0.189752 8.380488 13.107043 29 6 0 0.730888 9.201243 12.111666 30 6 0 1.101396 8.651349 10.894500 31 6 0 -0.195968 8.943283 14.369970 32 1 0 4.204415 5.657432 0.387761 33 1 0 5.989665 8.831478 2.410310 34 1 0 0.851258 6.506408 4.679747 35 1 0 -0.454244 10.488454 4.687140 36 1 0 3.741214 8.326388 6.707727 37 1 0 0.481635 4.685472 9.341285 38 1 0 0.286127 5.404488 11.497219 39 1 0 -0.385549 6.374027 13.650072 40 1 0 0.857284 10.262450 12.293546 41 1 0 1.521002 9.280570 10.118845 42 1 0 5.341384 8.145047 4.803995 43 1 0 5.601836 6.391965 4.932268 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.204114 0.000000 3 F 5.964335 5.292325 0.000000 4 O 2.854496 4.933897 4.231997 0.000000 5 H 3.745122 5.104443 4.334815 0.977917 0.000000 6 N 7.612012 7.021723 4.034535 4.815213 4.104783 7 N 5.596224 6.002656 4.018355 2.742880 1.924838 8 N 5.649548 6.195405 2.981027 2.948237 2.507544 9 N 2.566316 5.585930 5.311393 4.210928 5.164031 10 N 9.355678 11.598422 12.217517 11.763671 12.728749 11 C 6.848651 6.514651 4.475568 4.012962 3.153744 12 C 6.916667 6.800920 3.013187 4.248061 3.756284 13 C 4.689344 6.145497 2.789845 2.416797 2.489073 14 C 3.361192 4.916738 2.990701 1.376282 1.906063 15 C 3.715982 3.693172 2.420554 2.488238 2.935191 16 C 3.601091 2.338417 3.605845 2.808733 3.154507 17 C 4.698906 1.342407 3.993549 4.136323 4.378247 18 C 5.608482 2.405194 3.562429 5.051307 5.330993 19 C 5.812121 3.584105 2.341495 4.868412 5.123602 20 C 5.119537 4.061591 1.350569 3.804921 4.062284 21 C 2.868918 4.864742 3.252292 2.400294 3.206102 22 C 1.742603 5.003379 4.667244 2.913137 3.869774 23 C 1.714631 5.986736 7.055793 4.523124 5.441060 24 C 2.542987 6.107638 6.634232 4.952254 5.916329 25 C 3.989637 7.098102 7.672103 6.408795 7.374691 26 C 4.706477 8.060608 9.018466 7.374277 8.331493 27 C 6.081683 9.112521 10.053076 8.708660 9.671043 28 C 6.767406 9.314323 9.923387 9.180164 10.146020 29 C 6.299620 8.505755 8.723576 8.433631 9.385957 30 C 4.982919 7.369545 7.515850 7.048553 7.999975 31 C 8.198468 10.559881 11.175933 10.608397 11.573838 32 H 7.360600 6.779776 5.439343 4.591876 3.648235 33 H 7.421577 7.285890 2.759448 4.939696 4.600831 34 H 3.022037 2.592190 4.483358 2.429863 2.781078 35 H 6.231293 2.672178 4.491618 6.023298 6.351350 36 H 3.734845 5.608798 3.039371 3.327278 4.057636 37 H 2.446451 6.583775 8.092450 5.294200 6.157737 38 H 4.433837 8.163559 9.370947 7.229286 8.159260 39 H 6.779069 9.924424 11.073637 9.500585 10.453144 40 H 7.123301 8.915253 8.851156 9.049922 9.981614 41 H 4.918785 6.874298 6.579020 6.601324 7.521261 42 H 5.275764 6.505563 2.260649 3.352521 3.523880 43 H 4.703020 6.973785 3.833534 2.599848 2.704550 6 7 8 9 10 6 N 0.000000 7 N 2.252311 0.000000 8 N 2.186807 1.354668 0.000000 9 N 8.184104 6.621720 6.151234 0.000000 10 N 15.681135 14.238668 13.681857 7.618391 0.000000 11 C 1.354677 1.321081 2.090537 7.813719 15.413236 12 C 1.322467 2.200077 1.340690 7.195933 14.604138 13 C 3.609881 2.432702 1.452894 4.911372 12.369124 14 C 4.481142 2.871821 2.438675 3.779774 11.382595 15 C 4.926714 3.738711 3.287642 3.586629 10.941881 16 C 5.550085 4.224193 4.206876 3.991280 11.060387 17 C 6.150436 5.186672 5.149460 4.761853 11.237268 18 C 6.428439 5.862133 5.524154 5.009350 11.059102 19 C 5.680424 5.366180 4.757037 4.977222 11.295795 20 C 4.769353 4.270372 3.539575 4.481121 11.391534 21 C 5.780531 4.333618 3.761855 2.408442 9.953791 22 C 7.085783 5.394743 5.047687 1.301468 8.877383 23 C 9.194189 7.255918 7.183800 2.306864 7.768659 24 C 9.301890 7.567630 7.257863 1.376944 6.866000 25 C 10.628919 8.981064 8.587010 2.459193 5.390256 26 C 11.807163 10.040019 9.744830 3.736944 4.831834 27 C 13.040869 11.342272 10.981975 4.876445 3.509251 28 C 13.214929 11.691960 11.193964 5.074488 2.595237 29 C 12.181806 10.805303 10.209602 4.228918 3.510462 30 C 10.855475 9.431916 8.869714 2.845388 4.833229 31 C 14.573412 13.098175 12.564622 6.476474 1.159791 32 H 2.150476 2.100290 3.131220 8.565065 16.164013 33 H 2.150119 3.228136 2.129111 7.343422 14.526571 34 H 5.853159 4.201927 4.460163 4.102044 11.177039 35 H 7.467711 6.944343 6.606669 5.430440 10.758912 36 H 6.030853 4.880480 4.037369 2.570291 9.725803 37 H 10.054604 8.034041 8.076844 3.349663 7.731535 38 H 11.850382 9.953027 9.787404 4.090934 5.633239 39 H 13.950842 12.179311 11.880605 5.838995 3.490920 40 H 12.497827 11.280313 10.588986 4.861905 3.493138 41 H 10.078881 8.807521 8.150671 2.478405 5.649737 42 H 3.933203 3.307506 2.068397 4.962390 12.159551 43 H 4.154973 2.793123 2.085035 5.130888 12.479389 11 12 13 14 15 11 C 0.000000 12 C 2.092158 0.000000 13 C 3.480992 2.537418 0.000000 14 C 4.057255 3.614918 1.517758 0.000000 15 C 4.662029 4.124692 2.691160 1.570681 0.000000 16 C 5.049703 5.043639 3.894448 2.590592 1.479808 17 C 5.782861 5.747660 4.992586 3.828014 2.451823 18 C 6.360013 5.892210 5.311071 4.373047 2.813283 19 C 5.837616 4.978863 4.516244 3.893485 2.433466 20 C 4.888979 3.912947 3.184985 2.686306 1.470031 21 C 5.479269 4.794442 2.598792 1.469543 1.584042 22 C 6.612156 6.178157 3.885782 2.621240 2.680529 23 C 8.507216 8.408627 6.088449 4.794681 4.887632 24 C 8.798054 8.382196 6.045983 4.836342 4.719527 25 C 10.197214 9.653530 7.328638 6.190763 5.947850 26 C 11.284956 10.870364 8.493533 7.334540 7.187520 27 C 12.576113 12.063389 9.702487 8.585475 8.354979 28 C 12.883694 12.173563 9.895954 8.853015 8.476657 29 C 11.951615 11.107636 8.922960 7.939289 7.462639 30 C 10.587680 9.804362 7.595614 6.570097 6.132443 31 C 14.279848 13.510302 11.257045 10.248049 9.831869 32 H 1.080203 3.136216 4.463174 4.873810 5.430828 33 H 3.150208 1.079563 2.876744 4.063645 4.431575 34 H 5.116948 5.456685 4.160554 2.759514 2.219742 35 H 7.420906 6.942987 6.348358 5.372671 3.805409 36 H 5.952779 4.892966 2.757004 2.178426 2.211831 37 H 9.280725 9.332502 7.031592 5.735939 5.864774 38 H 11.217750 10.982137 8.579952 7.388738 7.383729 39 H 13.428850 12.998982 10.608296 9.477518 9.304189 40 H 12.375971 11.388671 9.316587 8.419481 7.843587 41 H 9.910720 8.999251 6.899714 5.948124 5.403774 42 H 4.145440 2.666268 1.086398 2.176399 2.905379 43 H 3.904061 3.175188 1.093001 2.120648 3.560888 16 17 18 19 20 16 C 0.000000 17 C 1.346399 0.000000 18 C 2.412866 1.449183 0.000000 19 C 2.772654 2.381075 1.350117 0.000000 20 C 2.440518 2.730526 2.350615 1.335755 0.000000 21 C 2.639626 3.732615 4.054888 3.638284 2.644948 22 C 3.100808 4.135041 4.640634 4.577991 3.861022 23 C 4.748708 5.590544 6.309164 6.614988 6.126468 24 C 4.819423 5.536536 5.946607 6.131935 5.729621 25 C 6.056292 6.587510 6.803183 7.013455 6.773111 26 C 7.171245 7.702867 8.028458 8.334848 8.100390 27 C 8.360184 8.780005 8.970056 9.279171 9.146572 28 C 8.592739 8.894571 8.856683 9.087391 9.061571 29 C 7.696617 7.957934 7.771172 7.899589 7.904227 30 C 6.388227 6.754444 6.668305 6.773062 6.673038 31 C 9.949550 10.175145 10.051634 10.286484 10.334599 32 H 5.578500 6.238015 6.942807 6.575174 5.731856 33 H 5.522822 6.137549 6.035472 4.945715 3.930629 34 H 1.082034 2.111733 3.398041 3.854522 3.429475 35 H 3.307181 2.186105 1.088457 2.159849 3.326936 36 H 3.478972 4.385718 4.370514 3.695251 2.711679 37 H 5.577223 6.363936 7.170100 7.581711 7.136643 38 H 7.269930 7.892102 8.398995 8.758008 8.443322 39 H 9.244568 9.674318 9.935595 10.295102 10.154433 40 H 8.157136 8.315540 7.942110 7.995357 8.094808 41 H 5.797229 6.124529 5.883791 5.863695 5.783310 42 H 4.304752 5.247013 5.269378 4.266092 2.962124 43 H 4.680918 5.880298 6.294737 5.549958 4.219309 21 22 23 24 25 21 C 0.000000 22 C 1.477153 0.000000 23 C 3.889246 2.423874 0.000000 24 C 3.612191 2.217251 1.367359 0.000000 25 C 4.863770 3.588606 2.539929 1.475897 0.000000 26 C 6.093500 4.721503 3.029758 2.508580 1.400429 27 C 7.278760 5.973956 4.411035 3.779784 2.421913 28 C 7.450190 6.309385 5.210518 4.270784 2.795020 29 C 6.490094 5.520761 4.950570 3.765075 2.421810 30 C 5.130565 4.135885 3.768303 2.485931 1.399889 31 C 8.828366 7.727490 6.621908 5.706215 4.230465 32 H 6.304975 7.325804 9.050346 9.461560 10.889509 33 H 5.010980 6.462665 8.797741 8.609906 9.786118 34 H 2.962565 3.079904 4.316040 4.690172 6.019533 35 H 4.885565 5.277312 6.696188 6.245418 6.910464 36 H 1.085143 2.128390 4.478822 3.909781 4.946445 37 H 4.932024 3.482960 1.080076 2.210874 2.943506 38 H 6.288642 4.841020 2.738705 2.738053 2.162304 39 H 8.220195 6.865900 5.072834 4.653786 3.404691 40 H 6.950827 6.156488 5.889951 4.632647 3.404650 41 H 4.480482 3.741652 4.033842 2.677736 2.146991 42 H 2.758371 4.154021 6.488016 6.216874 7.367277 43 H 3.076812 4.111411 6.090104 6.144408 7.429998 26 27 28 29 30 26 C 0.000000 27 C 1.385499 0.000000 28 C 2.408199 1.399635 0.000000 29 C 2.787589 2.425000 1.399015 0.000000 30 C 2.412719 2.787793 2.408279 1.386057 0.000000 31 C 3.720289 2.454083 1.435446 2.454698 3.721193 32 H 11.919406 13.236855 13.612961 12.730827 11.357105 33 H 11.056837 12.181261 12.176308 11.041184 9.793319 34 H 6.990244 8.252183 8.658468 7.906329 6.579247 35 H 8.089229 8.909452 8.703621 7.627911 6.657799 36 H 6.250216 7.318799 7.318952 6.247399 4.960172 37 H 2.923914 4.254136 5.283868 5.303709 4.304040 38 H 1.084356 2.131403 3.384877 3.871783 3.401476 39 H 2.147077 1.083965 2.156788 3.406798 3.871741 40 H 3.871655 3.406926 2.156191 1.084074 2.147689 41 H 3.391951 3.871096 3.392890 2.145205 1.083341 42 H 8.609917 9.730019 9.774219 8.704842 7.438286 43 H 8.498973 9.723571 10.003590 9.119316 7.804293 31 32 33 34 35 31 C 0.000000 32 H 15.022063 0.000000 33 H 13.465067 4.165620 0.000000 34 H 10.046664 5.512311 6.079434 0.000000 35 H 9.808744 7.970354 7.032317 4.190594 0.000000 36 H 8.636662 6.876035 4.876314 3.972011 5.134118 37 H 6.623879 9.745225 9.775795 5.018204 7.497435 38 H 4.583469 11.782913 11.262616 6.929035 8.530652 39 H 2.674934 14.052409 13.153504 9.056155 9.862422 40 H 2.676019 13.196863 11.227972 8.489865 7.721955 41 H 4.597153 10.724824 8.921443 6.142338 5.904575 42 H 11.081847 5.194617 2.573166 4.781402 6.252561 43 H 11.366353 4.810912 3.530142 4.758661 7.315559 36 37 38 39 40 36 H 0.000000 37 H 5.551284 0.000000 38 H 6.588957 2.281065 0.000000 39 H 8.308913 4.708383 2.454777 0.000000 40 H 6.577747 6.321364 4.955819 4.301701 0.000000 41 H 4.180375 4.774915 4.295211 4.955047 2.476677 42 H 2.493516 7.494853 8.824145 10.685848 8.982423 43 H 3.218099 6.969076 8.504731 10.575879 9.574959 41 42 43 41 H 0.000000 42 H 6.643220 0.000000 43 H 7.204015 1.776959 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3249914 0.0642611 0.0618947 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.0083044706 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2862.9741834005 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ 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-94797.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= 36561243. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1807. Iteration 1 A*A^-1 deviation from orthogonality is 3.33D-15 for 2863 1721. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3049. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 1919 70. Error on total polarization charges = 0.00838 SCF Done: E(RwB97XD) = -1754.31092692 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 0.000001607 -0.000000320 0.000000126 2 9 -0.000000172 -0.000002430 -0.000000131 3 9 -0.000001365 0.000001063 -0.000000074 4 8 0.000001434 0.000000547 0.000000092 5 1 0.000001635 0.000000625 0.000000187 6 7 0.000000365 0.000001827 0.000000121 7 7 0.000001244 0.000001302 0.000000180 8 7 0.000000557 0.000001741 0.000000135 9 7 -0.000000074 0.000000032 -0.000000001 10 7 -0.000001604 -0.000001418 -0.000000260 11 6 0.000001155 0.000001376 0.000000184 12 6 -0.000000072 0.000002065 0.000000109 13 6 0.000000394 0.000001808 0.000000142 14 6 0.000000544 0.000000912 0.000000102 15 6 -0.000000222 0.000000019 -0.000000004 16 6 0.000000109 -0.000000861 -0.000000088 17 6 -0.000000471 -0.000001600 -0.000000168 18 6 -0.000001495 -0.000001329 -0.000000191 19 6 -0.000001742 -0.000000497 -0.000000132 20 6 -0.000001141 0.000000246 -0.000000088 21 6 0.000000075 0.000000649 0.000000062 22 6 0.000000478 0.000000130 0.000000035 23 6 0.000001405 -0.000000675 0.000000076 24 6 0.000000512 -0.000000453 0.000000030 25 6 0.000000059 -0.000000649 -0.000000031 26 6 0.000000607 -0.000000974 -0.000000043 27 6 0.000000159 -0.000001279 -0.000000067 28 6 -0.000000793 -0.000001078 -0.000000206 29 6 -0.000001325 -0.000000645 -0.000000237 30 6 -0.000000919 -0.000000559 -0.000000124 31 6 -0.000001338 -0.000001155 0.000000039 32 1 0.000001629 0.000001069 0.000000197 33 1 -0.000000678 0.000002419 0.000000100 34 1 0.000000856 -0.000001043 -0.000000004 35 1 -0.000001918 -0.000001959 -0.000000227 36 1 -0.000000498 0.000001083 0.000000032 37 1 0.000001928 -0.000001037 0.000000081 38 1 0.000001346 -0.000001050 0.000000055 39 1 0.000000572 -0.000001416 -0.000000019 40 1 -0.000002119 -0.000000603 -0.000000196 41 1 -0.000001339 -0.000000271 -0.000000117 42 1 -0.000000298 0.000002095 0.000000106 43 1 0.000000913 0.000002295 0.000000212 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002430 RMS 0.000000965 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 0.000000034 Search for a local minimum. Step number 181 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 181 DE= -1.82D-11 DEPred=-6.54D-12 R= 2.78D+00 Trust test= 2.78D+00 RLast= 2.45D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 ITU= 0 -1 0 0 0 -1 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 ITU= 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 ITU= -1 0 -1 -1 0 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 0 0 0 ITU= -1 -1 0 -1 -1 0 -1 0 -1 -1 -1 -1 0 0 0 -1 -1 0 -1 -1 Eigenvalues --- 0.00221 0.00268 0.00364 0.00982 0.01164 Eigenvalues --- 0.01276 0.01558 0.01590 0.01688 0.01818 Eigenvalues --- 0.01867 0.01975 0.01990 0.02057 0.02102 Eigenvalues --- 0.02117 0.02144 0.02158 0.02165 0.02198 Eigenvalues --- 0.02212 0.02226 0.02257 0.02274 0.02391 Eigenvalues --- 0.02466 0.02530 0.02553 0.02601 0.02808 Eigenvalues --- 0.03241 0.03550 0.05079 0.05411 0.05500 Eigenvalues --- 0.05827 0.06322 0.06630 0.07126 0.07309 Eigenvalues --- 0.07927 0.08263 0.09242 0.10426 0.12347 Eigenvalues --- 0.13162 0.15153 0.15855 0.15914 0.15969 Eigenvalues --- 0.15994 0.16002 0.16010 0.16038 0.16131 Eigenvalues --- 0.16734 0.17801 0.19288 0.20636 0.20838 Eigenvalues --- 0.22017 0.22683 0.22863 0.22987 0.23846 Eigenvalues --- 0.24036 0.24290 0.24661 0.24779 0.25018 Eigenvalues --- 0.25125 0.25535 0.25858 0.26033 0.28261 Eigenvalues --- 0.29539 0.30095 0.30459 0.30981 0.32474 Eigenvalues --- 0.33237 0.34041 0.34414 0.34843 0.35014 Eigenvalues --- 0.35158 0.35204 0.35291 0.35391 0.35418 Eigenvalues --- 0.35447 0.35474 0.35625 0.35705 0.35792 Eigenvalues --- 0.36005 0.36223 0.36906 0.40672 0.42211 Eigenvalues --- 0.42425 0.42616 0.44231 0.45842 0.46643 Eigenvalues --- 0.46832 0.47933 0.48364 0.49100 0.50498 Eigenvalues --- 0.51287 0.51421 0.52036 0.52742 0.53523 Eigenvalues --- 0.55032 0.56215 0.56862 0.58200 0.61259 Eigenvalues --- 0.64732 0.68179 1.28582 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 181 180 179 178 177 176 175 174 173 172 RFO step: Lambda=-3.08611231D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.21486840D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004039 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29304 0.00000 0.00000 0.00000 0.00000 3.29304 R2 3.24018 -0.00000 0.00000 -0.00000 -0.00000 3.24018 R3 2.53678 -0.00000 0.00000 -0.00000 -0.00000 2.53678 R4 2.55221 0.00000 0.00000 0.00000 0.00000 2.55221 R5 1.84800 -0.00000 0.00000 -0.00000 -0.00000 1.84800 R6 2.60080 0.00000 0.00000 -0.00000 -0.00000 2.60080 R7 2.55997 0.00000 0.00000 0.00000 0.00000 2.55997 R8 2.49910 -0.00000 0.00000 0.00000 0.00000 2.49910 R9 2.55995 0.00000 0.00000 0.00000 0.00000 2.55995 R10 2.49648 0.00000 0.00000 -0.00000 -0.00000 2.49648 R11 2.53354 -0.00000 0.00000 -0.00000 -0.00000 2.53354 R12 2.74557 0.00000 0.00000 0.00000 0.00000 2.74557 R13 2.45942 0.00000 0.00000 -0.00000 -0.00000 2.45942 R14 2.60205 0.00000 0.00000 0.00000 0.00000 2.60205 R15 2.19169 -0.00000 0.00000 -0.00000 -0.00000 2.19169 R16 2.04129 -0.00000 0.00000 -0.00000 -0.00000 2.04129 R17 2.04008 -0.00000 0.00000 0.00000 0.00000 2.04008 R18 2.86815 0.00000 0.00000 0.00000 0.00000 2.86815 R19 2.05300 -0.00000 0.00000 0.00000 0.00000 2.05300 R20 2.06547 -0.00000 0.00000 0.00000 0.00000 2.06547 R21 2.96816 0.00000 0.00000 -0.00000 -0.00000 2.96815 R22 2.77703 0.00000 0.00000 0.00000 0.00000 2.77704 R23 2.79643 -0.00000 0.00000 0.00000 0.00000 2.79643 R24 2.77796 0.00000 0.00000 0.00000 0.00000 2.77796 R25 2.99340 -0.00000 0.00000 -0.00000 -0.00000 2.99340 R26 2.54433 0.00000 0.00000 -0.00000 -0.00000 2.54433 R27 2.04475 0.00000 0.00000 0.00000 0.00000 2.04475 R28 2.73856 0.00000 0.00000 0.00000 0.00000 2.73856 R29 2.55135 -0.00000 0.00000 -0.00000 -0.00000 2.55135 R30 2.05689 -0.00000 0.00000 -0.00000 -0.00000 2.05689 R31 2.52421 -0.00000 0.00000 -0.00000 -0.00000 2.52421 R32 2.79141 0.00000 0.00000 0.00000 0.00000 2.79142 R33 2.05062 0.00000 0.00000 0.00000 0.00000 2.05062 R34 2.58393 -0.00000 0.00000 -0.00000 -0.00000 2.58393 R35 2.04105 -0.00000 0.00000 0.00000 0.00000 2.04105 R36 2.78904 -0.00000 0.00000 -0.00000 -0.00000 2.78904 R37 2.64643 -0.00000 0.00000 -0.00000 -0.00000 2.64643 R38 2.64541 -0.00000 0.00000 -0.00000 -0.00000 2.64541 R39 2.61821 0.00000 0.00000 0.00000 0.00000 2.61821 R40 2.04914 -0.00000 0.00000 0.00000 0.00000 2.04914 R41 2.64493 0.00000 0.00000 0.00000 0.00000 2.64493 R42 2.04840 0.00000 0.00000 0.00000 0.00000 2.04840 R43 2.64376 0.00000 0.00000 0.00000 0.00000 2.64376 R44 2.71260 0.00000 0.00000 0.00000 0.00000 2.71260 R45 2.61927 0.00000 0.00000 0.00000 0.00000 2.61927 R46 2.04860 0.00000 0.00000 0.00000 0.00000 2.04860 R47 2.04722 -0.00000 0.00000 0.00000 0.00000 2.04722 A1 1.55382 0.00000 0.00000 -0.00000 -0.00000 1.55382 A2 1.86579 0.00000 0.00000 0.00000 0.00000 1.86580 A3 1.79398 -0.00000 0.00000 -0.00000 -0.00000 1.79398 A4 1.79334 -0.00000 0.00000 0.00000 0.00000 1.79334 A5 1.90975 0.00000 0.00000 -0.00000 -0.00000 1.90975 A6 2.09552 -0.00000 0.00000 0.00000 0.00000 2.09552 A7 2.27767 0.00000 0.00000 -0.00000 -0.00000 2.27767 A8 1.94989 0.00000 0.00000 -0.00000 -0.00000 1.94989 A9 2.00092 0.00000 0.00000 0.00000 0.00000 2.00092 A10 2.15845 -0.00000 0.00000 -0.00000 -0.00000 2.15845 A11 2.12382 -0.00000 0.00000 0.00000 0.00000 2.12382 A12 1.92676 0.00000 0.00000 0.00000 0.00000 1.92676 A13 2.21229 0.00000 0.00000 0.00000 0.00000 2.21229 A14 2.14413 -0.00000 0.00000 -0.00000 -0.00000 2.14413 A15 1.92572 0.00000 0.00000 0.00000 0.00000 1.92572 A16 1.88882 -0.00000 0.00000 -0.00000 -0.00000 1.88882 A17 1.90501 -0.00000 0.00000 -0.00000 -0.00000 1.90501 A18 1.96050 -0.00000 0.00000 -0.00000 -0.00000 1.96050 A19 1.87661 -0.00000 0.00000 0.00000 0.00000 1.87661 A20 1.90664 0.00000 0.00000 -0.00000 -0.00000 1.90664 A21 1.97503 -0.00000 0.00000 0.00000 0.00000 1.97503 A22 2.00789 0.00000 0.00000 0.00000 0.00000 2.00789 A23 2.00664 0.00000 0.00000 0.00000 0.00000 2.00664 A24 2.11579 0.00000 0.00000 -0.00000 -0.00000 2.11579 A25 2.11004 0.00000 0.00000 -0.00000 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0.00000 -0.00000 -0.00000 2.19272 A45 2.02819 0.00000 0.00000 0.00000 0.00000 2.02819 A46 2.13288 0.00000 0.00000 -0.00000 -0.00000 2.13287 A47 1.92906 -0.00000 0.00000 0.00000 0.00000 1.92906 A48 1.94456 -0.00000 0.00000 0.00000 0.00000 1.94456 A49 1.99223 -0.00000 0.00000 0.00000 0.00000 1.99223 A50 2.19576 0.00000 0.00000 -0.00000 -0.00000 2.19576 A51 2.09509 0.00000 0.00000 0.00000 0.00000 2.09509 A52 1.93201 0.00000 0.00000 0.00000 0.00000 1.93201 A53 2.10273 -0.00000 0.00000 0.00000 0.00000 2.10273 A54 2.24839 -0.00000 0.00000 -0.00000 -0.00000 2.24839 A55 1.99678 0.00000 0.00000 0.00000 0.00000 1.99678 A56 2.07776 0.00000 0.00000 0.00000 0.00000 2.07776 A57 2.20861 -0.00000 0.00000 -0.00000 -0.00000 2.20861 A58 2.11876 0.00000 0.00000 -0.00000 -0.00000 2.11876 A59 2.08765 -0.00000 0.00000 -0.00000 -0.00000 2.08764 A60 2.07678 0.00000 0.00000 0.00000 0.00000 2.07678 A61 2.10771 0.00000 0.00000 -0.00000 -0.00000 2.10771 A62 2.10200 0.00000 0.00000 -0.00000 -0.00000 2.10200 A63 2.07341 -0.00000 0.00000 0.00000 0.00000 2.07341 A64 2.08894 -0.00000 0.00000 -0.00000 -0.00000 2.08894 A65 2.09960 0.00000 0.00000 0.00000 0.00000 2.09960 A66 2.09463 -0.00000 0.00000 -0.00000 -0.00000 2.09463 A67 2.09625 -0.00000 0.00000 0.00000 0.00000 2.09625 A68 2.09265 0.00000 0.00000 -0.00000 -0.00000 2.09265 A69 2.09428 -0.00000 0.00000 -0.00000 -0.00000 2.09428 A70 2.08913 -0.00000 0.00000 -0.00000 -0.00000 2.08913 A71 2.09442 -0.00000 0.00000 0.00000 0.00000 2.09442 A72 2.09963 0.00000 0.00000 0.00000 0.00000 2.09963 A73 2.10754 0.00000 0.00000 0.00000 0.00000 2.10754 A74 2.07912 -0.00000 0.00000 -0.00000 -0.00000 2.07912 A75 2.09653 -0.00000 0.00000 -0.00000 -0.00000 2.09653 A76 3.14130 0.00000 0.00000 0.00000 0.00000 3.14130 A77 3.14161 0.00000 0.00000 -0.00000 -0.00000 3.14160 D1 0.00755 -0.00000 0.00000 -0.00000 -0.00000 0.00755 D2 3.13403 -0.00000 0.00000 -0.00001 -0.00001 3.13403 D3 -0.00857 0.00000 0.00000 0.00000 0.00000 -0.00857 D4 3.12222 0.00000 0.00000 -0.00000 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0.00000 0.00000 -0.22433 D60 -2.56578 0.00000 0.00000 0.00000 0.00000 -2.56577 D61 2.28271 0.00000 0.00000 -0.00000 -0.00000 2.28270 D62 -0.05874 0.00000 0.00000 -0.00000 -0.00000 -0.05874 D63 3.13203 0.00000 0.00000 0.00000 0.00000 3.13203 D64 -0.20394 0.00000 0.00000 0.00000 0.00000 -0.20393 D65 -0.02665 0.00000 0.00000 0.00000 0.00000 -0.02665 D66 2.92057 -0.00000 0.00000 -0.00000 -0.00000 2.92057 D67 -2.83768 -0.00000 0.00000 0.00000 0.00000 -2.83768 D68 0.48450 0.00000 0.00000 0.00000 0.00000 0.48450 D69 0.49456 0.00000 0.00000 0.00000 0.00000 0.49456 D70 -2.46645 0.00000 0.00000 0.00000 0.00000 -2.46644 D71 -0.25981 -0.00000 0.00000 -0.00000 -0.00000 -0.25982 D72 2.68904 -0.00000 0.00000 -0.00000 -0.00000 2.68904 D73 2.77082 0.00000 0.00000 -0.00001 -0.00001 2.77081 D74 -0.25483 -0.00000 0.00000 -0.00000 -0.00000 -0.25483 D75 -0.06914 0.00000 0.00000 0.00004 0.00004 -0.06910 D76 3.05653 0.00000 0.00000 0.00003 0.00003 3.05657 D77 1.26324 0.00000 0.00000 0.00003 0.00003 1.26328 D78 -1.89428 0.00000 0.00000 0.00003 0.00003 -1.89424 D79 -2.68466 0.00000 0.00000 0.00003 0.00003 -2.68462 D80 0.44101 0.00000 0.00000 0.00003 0.00003 0.44104 D81 0.00826 -0.00000 0.00000 -0.00000 -0.00000 0.00825 D82 3.13970 -0.00000 0.00000 -0.00000 -0.00000 3.13969 D83 -3.12139 0.00000 0.00000 0.00000 0.00000 -3.12139 D84 0.01005 -0.00000 0.00000 0.00000 0.00000 0.01005 D85 -2.95312 0.00000 0.00000 0.00002 0.00002 -2.95310 D86 0.18894 0.00000 0.00000 0.00002 0.00002 0.18896 D87 0.19905 0.00000 0.00000 0.00002 0.00002 0.19907 D88 -2.94208 0.00000 0.00000 0.00002 0.00002 -2.94206 D89 -3.13229 0.00000 0.00000 0.00000 0.00000 -3.13228 D90 0.02182 0.00000 0.00000 0.00000 0.00000 0.02182 D91 0.00885 -0.00000 0.00000 0.00000 0.00000 0.00885 D92 -3.12024 0.00000 0.00000 0.00000 0.00000 -3.12023 D93 3.13425 -0.00000 0.00000 -0.00000 -0.00000 3.13425 D94 -0.00632 -0.00000 0.00000 -0.00000 -0.00000 -0.00632 D95 -0.00689 -0.00000 0.00000 -0.00000 -0.00000 -0.00689 D96 3.13573 0.00000 0.00000 -0.00000 -0.00000 3.13573 D97 -0.00478 0.00000 0.00000 0.00000 0.00000 -0.00478 D98 -3.14010 0.00000 0.00000 0.00000 0.00000 -3.14010 D99 3.12451 0.00000 0.00000 -0.00000 -0.00000 3.12451 D100 -0.01082 -0.00000 0.00000 -0.00000 -0.00000 -0.01082 D101 -0.00135 -0.00000 0.00000 -0.00000 -0.00000 -0.00135 D102 -3.13954 -0.00000 0.00000 -0.00000 -0.00000 -3.13954 D103 3.13399 -0.00000 0.00000 -0.00000 -0.00000 3.13399 D104 -0.00420 -0.00000 0.00000 -0.00000 -0.00000 -0.00420 D105 0.00328 -0.00000 0.00000 0.00000 0.00000 0.00328 D106 -3.14003 -0.00000 0.00000 0.00000 0.00000 -3.14003 D107 3.14146 -0.00000 0.00000 -0.00000 -0.00000 3.14146 D108 -0.00185 -0.00000 0.00000 -0.00000 -0.00000 -0.00185 D109 0.00090 0.00000 0.00000 0.00000 0.00000 0.00090 D110 3.14146 -0.00000 0.00000 0.00000 0.00000 3.14146 D111 -3.13897 0.00000 0.00000 0.00000 0.00000 -3.13897 D112 0.00159 -0.00000 0.00000 0.00000 0.00000 0.00159 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 0.000040 0.000004 NO Predicted change in Energy=-1.789481D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.698678 5.255593 7.297044 2 9 0 -1.098354 8.020909 3.889314 3 9 0 3.916403 9.708270 4.006328 4 8 0 3.114782 5.639109 4.848430 5 1 0 3.293412 5.419489 3.912385 6 7 0 5.245558 7.458525 0.932335 7 7 0 4.379151 6.034002 2.446594 8 7 0 4.970315 7.082077 3.068840 9 7 0 2.057557 7.509875 8.469818 10 7 0 -0.507766 9.397716 15.390444 11 6 0 4.568113 6.309405 1.168431 12 6 0 5.475829 7.918182 2.150781 13 6 0 4.955347 7.170348 4.518973 14 6 0 3.553393 6.928322 5.047687 15 6 0 2.441492 8.032683 4.942345 16 6 0 1.081360 7.560707 4.600129 17 6 0 0.136003 8.437708 4.212881 18 6 0 0.376394 9.857424 4.376440 19 6 0 1.664976 10.258646 4.339138 20 6 0 2.680473 9.398549 4.454198 21 6 0 3.101103 7.551015 6.299584 22 6 0 2.320486 6.882247 7.360417 23 6 0 1.044251 5.475796 8.866501 24 6 0 1.333889 6.725475 9.339874 25 6 0 0.939466 7.282815 10.648337 26 6 0 0.403406 6.470792 11.655541 27 6 0 0.027339 7.009769 12.875248 28 6 0 0.189719 8.380497 13.107018 29 6 0 0.730826 9.201256 12.111627 30 6 0 1.101350 8.651355 10.894469 31 6 0 -0.196018 8.943299 14.369938 32 1 0 4.204391 5.657432 0.387741 33 1 0 5.989667 8.831462 2.410292 34 1 0 0.851254 6.506427 4.679772 35 1 0 -0.454209 10.488485 4.687245 36 1 0 3.741252 8.326363 6.707728 37 1 0 0.481677 4.685452 9.341297 38 1 0 0.286194 5.404476 11.497240 39 1 0 -0.385511 6.374025 13.650079 40 1 0 0.857186 10.262469 12.293490 41 1 0 1.520934 9.280578 10.118804 42 1 0 5.341392 8.145030 4.803977 43 1 0 5.601838 6.391947 4.932243 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.204131 0.000000 3 F 5.964349 5.292322 0.000000 4 O 2.854496 4.933902 4.231997 0.000000 5 H 3.745125 5.104462 4.334811 0.977917 0.000000 6 N 7.612016 7.021768 4.034531 4.815213 4.104782 7 N 5.596224 6.002692 4.018352 2.742879 1.924837 8 N 5.649545 6.195428 2.981024 2.948236 2.507542 9 N 2.566316 5.585870 5.311402 4.210931 5.164034 10 N 9.355678 11.598292 12.217521 11.763675 12.728751 11 C 6.848655 6.514699 4.475564 4.012961 3.153743 12 C 6.916667 6.800951 3.013184 4.248061 3.756282 13 C 4.689335 6.145504 2.789849 2.416798 2.489073 14 C 3.361190 4.916740 2.990705 1.376282 1.906064 15 C 3.715993 3.693172 2.420555 2.488239 2.935195 16 C 3.601109 2.338417 3.605843 2.808736 3.154518 17 C 4.698922 1.342407 3.993547 4.136327 4.378262 18 C 5.608495 2.405194 3.562429 5.051309 5.331005 19 C 5.812132 3.584104 2.341495 4.868412 5.123609 20 C 5.119549 4.061591 1.350569 3.804922 4.062287 21 C 2.868918 4.864734 3.252305 2.400296 3.206105 22 C 1.742603 5.003356 4.667256 2.913139 3.869777 23 C 1.714631 5.986714 7.055805 4.523126 5.441063 24 C 2.542987 6.107582 6.634241 4.952256 5.916331 25 C 3.989636 7.098020 7.672110 6.408798 7.374693 26 C 4.706477 8.060547 9.018474 7.374281 8.331497 27 C 6.081683 9.112442 10.053083 8.708664 9.671046 28 C 6.767405 9.314209 9.923392 9.180167 10.146021 29 C 6.299619 8.505618 8.723580 8.433633 9.385957 30 C 4.982917 7.369420 7.515855 7.048555 7.999975 31 C 8.198467 10.559757 11.175938 10.608401 11.573840 32 H 7.360607 6.779834 5.439338 4.591876 3.648234 33 H 7.421575 7.285914 2.759446 4.939695 4.600829 34 H 3.022056 2.592191 4.483354 2.429865 2.781089 35 H 6.231303 2.672180 4.491618 6.023298 6.351362 36 H 3.734840 5.608792 3.039393 3.327279 4.057637 37 H 2.446451 6.583759 8.092462 5.294201 6.157739 38 H 4.433838 8.163530 9.370956 7.229290 8.159265 39 H 6.779070 9.924359 11.073644 9.500589 10.453148 40 H 7.123300 8.915094 8.851159 9.049924 9.981613 41 H 4.918783 6.874153 6.579024 6.601325 7.521259 42 H 5.275756 6.505562 2.260654 3.352522 3.523880 43 H 4.703003 6.973793 3.833538 2.599852 2.704554 6 7 8 9 10 6 N 0.000000 7 N 2.252311 0.000000 8 N 2.186807 1.354668 0.000000 9 N 8.184109 6.621724 6.151238 0.000000 10 N 15.681139 14.238672 13.681867 7.618392 0.000000 11 C 1.354677 1.321080 2.090537 7.813723 15.413237 12 C 1.322467 2.200077 1.340690 7.195938 14.604147 13 C 3.609881 2.432702 1.452894 4.911379 12.369141 14 C 4.481145 2.871824 2.438677 3.779776 11.382598 15 C 4.926726 3.738720 3.287647 3.586613 10.941856 16 C 5.550108 4.224213 4.206888 3.991245 11.060327 17 C 6.150474 5.186702 5.149479 4.761802 11.237169 18 C 6.428479 5.862161 5.524173 5.009296 11.058995 19 C 5.680454 5.366199 4.757049 4.977185 11.295723 20 C 4.769368 4.270381 3.539581 4.481107 11.391504 21 C 5.780536 4.333621 3.761856 2.408443 9.953792 22 C 7.085788 5.394746 5.047689 1.301467 8.877383 23 C 9.194193 7.255919 7.183800 2.306864 7.768658 24 C 9.301894 7.567633 7.257866 1.376944 6.866000 25 C 10.628923 8.981067 8.587015 2.459193 5.390256 26 C 11.807167 10.040022 9.744832 3.736943 4.831835 27 C 13.040873 11.342276 10.981979 4.876444 3.509251 28 C 13.214932 11.691964 11.193972 5.074488 2.595237 29 C 12.181810 10.805306 10.209612 4.228920 3.510463 30 C 10.855479 9.431920 8.869723 2.845390 4.833229 31 C 14.573416 13.098179 12.564631 6.476474 1.159791 32 H 2.150476 2.100290 3.131220 8.565069 16.164011 33 H 2.150119 3.228136 2.129111 7.343428 14.526583 34 H 5.853177 4.201944 4.460172 4.102014 11.176984 35 H 7.467754 6.944372 6.606687 5.430372 10.758769 36 H 6.030858 4.880481 4.037369 2.570299 9.725816 37 H 10.054608 8.034042 8.076843 3.349663 7.731534 38 H 11.850385 9.953029 9.787403 4.090931 5.633239 39 H 13.950846 12.179315 11.880608 5.838994 3.490920 40 H 12.497831 11.280317 10.588999 4.861907 3.493138 41 H 10.078885 8.807524 8.150683 2.478409 5.649737 42 H 3.933202 3.307506 2.068397 4.962397 12.159571 43 H 4.154972 2.793123 2.085035 5.130898 12.479418 11 12 13 14 15 11 C 0.000000 12 C 2.092157 0.000000 13 C 3.480992 2.537418 0.000000 14 C 4.057258 3.614920 1.517758 0.000000 15 C 4.662042 4.124699 2.691158 1.570680 0.000000 16 C 5.049728 5.043655 3.894451 2.590593 1.479808 17 C 5.782901 5.747687 4.992591 3.828015 2.451824 18 C 6.360053 5.892237 5.311074 4.373047 2.813283 19 C 5.837645 4.978883 4.516244 3.893484 2.433464 20 C 4.888994 3.912957 3.184984 2.686307 1.470031 21 C 5.479274 4.794445 2.598789 1.469544 1.584041 22 C 6.612161 6.178160 3.885782 2.621241 2.680525 23 C 8.507220 8.408628 6.088446 4.794681 4.887632 24 C 8.798057 8.382200 6.045987 4.836343 4.719516 25 C 10.197217 9.653536 7.328646 6.190764 5.947834 26 C 11.284959 10.870367 8.493536 7.334540 7.187509 27 C 12.576116 12.063393 9.702494 8.585476 8.354964 28 C 12.883695 12.173571 9.895968 8.853018 8.476634 29 C 11.951616 11.107646 8.922980 7.939292 7.462609 30 C 10.587681 9.804371 7.595632 6.570100 6.132415 31 C 14.279850 13.510311 11.257061 10.248052 9.831845 32 H 1.080203 3.136216 4.463174 4.873813 5.430842 33 H 3.150208 1.079563 2.876743 4.063647 4.431578 34 H 5.116969 5.456697 4.160556 2.759513 2.219742 35 H 7.420949 6.943015 6.348357 5.372667 3.805407 36 H 5.952784 4.892969 2.757000 2.178427 2.211832 37 H 9.280728 9.332503 7.031589 5.735939 5.864776 38 H 11.217754 10.982136 8.579948 7.388736 7.383726 39 H 13.428854 12.998985 10.608299 9.477519 9.304178 40 H 12.375971 11.388684 9.316612 8.419486 7.843552 41 H 9.910719 8.999262 6.899737 5.948128 5.403739 42 H 4.145440 2.666268 1.086398 2.176399 2.905372 43 H 3.904060 3.175186 1.093001 2.120648 3.560885 16 17 18 19 20 16 C 0.000000 17 C 1.346399 0.000000 18 C 2.412866 1.449184 0.000000 19 C 2.772652 2.381074 1.350117 0.000000 20 C 2.440517 2.730527 2.350616 1.335754 0.000000 21 C 2.639622 3.732609 4.054879 3.638278 2.644950 22 C 3.100796 4.135022 4.640614 4.577979 3.861021 23 C 4.748701 5.590529 6.309148 6.614980 6.126470 24 C 4.819395 5.536491 5.946560 6.131906 5.729611 25 C 6.056251 6.587444 6.803114 7.013410 6.773094 26 C 7.171218 7.702820 8.028407 8.334815 8.100379 27 C 8.360149 8.779944 8.969990 9.279128 9.146556 28 C 8.592685 8.894483 8.856588 9.087328 9.061544 29 C 7.696550 7.957827 7.771055 7.899512 7.904194 30 C 6.388163 6.754343 6.668198 6.772992 6.673007 31 C 9.949493 10.175051 10.051531 10.286417 10.334571 32 H 5.578529 6.238061 6.942854 6.575206 5.731872 33 H 5.522833 6.137568 6.035493 4.945731 3.930636 34 H 1.082034 2.111733 3.398041 3.854519 3.429475 35 H 3.307181 2.186106 1.088457 2.159849 3.326936 36 H 3.478970 4.385713 4.370506 3.695248 2.711685 37 H 5.577220 6.363927 7.170090 7.581707 7.136647 38 H 7.269921 7.892080 8.398969 8.757992 8.443319 39 H 9.244540 9.674269 9.935540 10.295067 10.154420 40 H 8.157057 8.315414 7.941972 7.995265 8.094767 41 H 5.797151 6.124409 5.883661 5.863608 5.783270 42 H 4.304749 5.247011 5.269373 4.266085 2.962118 43 H 4.680921 5.880303 6.294737 5.549956 4.219308 21 22 23 24 25 21 C 0.000000 22 C 1.477153 0.000000 23 C 3.889247 2.423874 0.000000 24 C 3.612191 2.217251 1.367359 0.000000 25 C 4.863770 3.588605 2.539929 1.475897 0.000000 26 C 6.093499 4.721501 3.029759 2.508580 1.400429 27 C 7.278759 5.973955 4.411036 3.779783 2.421913 28 C 7.450191 6.309385 5.210518 4.270783 2.795020 29 C 6.490097 5.520762 4.950569 3.765075 2.421810 30 C 5.130568 4.135886 3.768301 2.485931 1.399889 31 C 8.828367 7.727490 6.621907 5.706215 4.230465 32 H 6.304981 7.325809 9.050350 9.461563 10.889510 33 H 5.010981 6.462667 8.797742 8.609910 9.786124 34 H 2.962562 3.079893 4.316033 4.690146 6.019495 35 H 4.885551 5.277285 6.696164 6.245358 6.910374 36 H 1.085143 2.128391 4.478821 3.909786 4.946453 37 H 4.932025 3.482960 1.080076 2.210874 2.943505 38 H 6.288638 4.841017 2.738708 2.738052 2.162304 39 H 8.220193 6.865898 5.072835 4.653786 3.404691 40 H 6.950832 6.156489 5.889949 4.632647 3.404650 41 H 4.480487 3.741654 4.033839 2.677736 2.146991 42 H 2.758367 4.154020 6.488014 6.216879 7.367287 43 H 3.076806 4.111410 6.090099 6.144415 7.430013 26 27 28 29 30 26 C 0.000000 27 C 1.385499 0.000000 28 C 2.408199 1.399635 0.000000 29 C 2.787589 2.425000 1.399015 0.000000 30 C 2.412719 2.787793 2.408279 1.386057 0.000000 31 C 3.720289 2.454083 1.435446 2.454699 3.721193 32 H 11.919410 13.236858 13.612959 12.730822 11.357102 33 H 11.056839 12.181265 12.176317 11.041198 9.793331 34 H 6.990220 8.252152 8.658419 7.906268 6.579188 35 H 8.089160 8.909363 8.703495 7.627759 6.657660 36 H 6.250217 7.318802 7.318963 6.247418 4.960191 37 H 2.923916 4.254137 5.283867 5.303705 4.304036 38 H 1.084356 2.131403 3.384877 3.871783 3.401476 39 H 2.147077 1.083965 2.156788 3.406799 3.871741 40 H 3.871656 3.406926 2.156191 1.084074 2.147689 41 H 3.391951 3.871096 3.392890 2.145205 1.083341 42 H 8.609919 9.730025 9.774235 8.704866 7.438307 43 H 8.498979 9.723583 10.003614 9.119349 7.804322 31 32 33 34 35 31 C 0.000000 32 H 15.022061 0.000000 33 H 13.465078 4.165620 0.000000 34 H 10.046612 5.512336 6.079442 0.000000 35 H 9.808608 7.970405 7.032337 4.190594 0.000000 36 H 8.636675 6.876040 4.876315 3.972009 5.134103 37 H 6.623878 9.745230 9.775796 5.018202 7.497418 38 H 4.583469 11.782920 11.262613 6.929029 8.530614 39 H 2.674934 14.052413 13.153506 9.056132 9.862347 40 H 2.676020 13.196856 11.227990 8.489793 7.721775 41 H 4.597153 10.724818 8.921459 6.142268 5.904410 42 H 11.081866 5.194617 2.573164 4.781400 6.252551 43 H 11.366380 4.810911 3.530140 4.758665 7.315555 36 37 38 39 40 36 H 0.000000 37 H 5.551283 0.000000 38 H 6.588950 2.281074 0.000000 39 H 8.308913 4.708386 2.454778 0.000000 40 H 6.577772 6.321359 4.955820 4.301701 0.000000 41 H 4.180404 4.774909 4.295211 4.955047 2.476678 42 H 2.493512 7.494851 8.824139 10.685851 8.982454 43 H 3.218088 6.969069 8.504724 10.575884 9.575000 41 42 43 41 H 0.000000 42 H 6.643249 0.000000 43 H 7.204053 1.776959 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3249925 0.0642614 0.0618947 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.0089555097 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2862.9748344250 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ 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-94797.chk" B after Tr= 0.000001 0.000004 -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= 36561243. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 2513. Iteration 1 A*A^-1 deviation from orthogonality is 4.00D-15 for 1807 1314. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 2513. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2497 1744. Error on total polarization charges = 0.00838 SCF Done: E(RwB97XD) = -1754.31092692 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 0.000001617 -0.000000196 0.000000026 2 9 -0.000000186 -0.000002436 -0.000000209 3 9 -0.000001383 0.000001024 -0.000000012 4 8 0.000001329 0.000000449 0.000000262 5 1 0.000001662 0.000000696 0.000000132 6 7 0.000000280 0.000001749 0.000000266 7 7 0.000001195 0.000001296 0.000000231 8 7 0.000000546 0.000001670 0.000000147 9 7 0.000000102 -0.000000012 0.000000098 10 7 -0.000001556 -0.000001424 -0.000000186 11 6 0.000001227 0.000001409 0.000000032 12 6 -0.000000037 0.000002195 0.000000097 13 6 0.000000434 0.000001740 0.000000130 14 6 0.000000896 0.000001228 0.000000077 15 6 -0.000000466 -0.000000201 -0.000000140 16 6 0.000000227 -0.000000950 0.000000004 17 6 -0.000000519 -0.000001368 -0.000000057 18 6 -0.000001550 -0.000001584 -0.000000197 19 6 -0.000001743 -0.000000395 -0.000000202 20 6 -0.000000974 0.000000256 0.000000021 21 6 -0.000000208 0.000000561 0.000000069 22 6 0.000000560 0.000000058 0.000000005 23 6 0.000001308 -0.000000723 0.000000140 24 6 0.000000508 -0.000000399 -0.000000057 25 6 0.000000038 -0.000000704 -0.000000037 26 6 0.000000540 -0.000000968 0.000000060 27 6 0.000000142 -0.000001253 -0.000000136 28 6 -0.000000772 -0.000000987 -0.000000057 29 6 -0.000001302 -0.000000763 -0.000000176 30 6 -0.000000899 -0.000000402 -0.000000076 31 6 -0.000001358 -0.000001235 -0.000000271 32 1 0.000001615 0.000001061 0.000000207 33 1 -0.000000665 0.000002410 0.000000065 34 1 0.000000847 -0.000001000 0.000000014 35 1 -0.000001928 -0.000001924 -0.000000331 36 1 -0.000000537 0.000001129 -0.000000031 37 1 0.000001931 -0.000001038 0.000000079 38 1 0.000001303 -0.000001045 0.000000021 39 1 0.000000540 -0.000001404 -0.000000045 40 1 -0.000002063 -0.000000621 -0.000000184 41 1 -0.000001300 -0.000000292 -0.000000089 42 1 -0.000000282 0.000002091 0.000000101 43 1 0.000000879 0.000002302 0.000000210 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002436 RMS 0.000000965 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 0.000000051 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= 2.73D-11 DEPred=-1.79D-11 R=-1.52D+00 Trust test=-1.52D+00 RLast= 1.10D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 ITU= 0 0 -1 0 0 0 -1 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 ITU= -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 ITU= -1 -1 0 -1 -1 0 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 0 0 ITU= 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 -1 -1 0 0 0 -1 -1 0 -1 Eigenvalues --- 0.00221 0.00268 0.00364 0.00982 0.01164 Eigenvalues --- 0.01276 0.01558 0.01590 0.01688 0.01818 Eigenvalues --- 0.01867 0.01975 0.01990 0.02057 0.02102 Eigenvalues --- 0.02117 0.02144 0.02158 0.02165 0.02198 Eigenvalues --- 0.02212 0.02226 0.02257 0.02274 0.02391 Eigenvalues --- 0.02466 0.02530 0.02553 0.02601 0.02808 Eigenvalues --- 0.03241 0.03550 0.05079 0.05411 0.05500 Eigenvalues --- 0.05827 0.06322 0.06630 0.07126 0.07309 Eigenvalues --- 0.07927 0.08263 0.09242 0.10426 0.12347 Eigenvalues --- 0.13162 0.15153 0.15855 0.15914 0.15969 Eigenvalues --- 0.15994 0.16002 0.16010 0.16038 0.16131 Eigenvalues --- 0.16734 0.17801 0.19288 0.20636 0.20838 Eigenvalues --- 0.22017 0.22683 0.22863 0.22987 0.23846 Eigenvalues --- 0.24036 0.24290 0.24661 0.24779 0.25018 Eigenvalues --- 0.25125 0.25535 0.25858 0.26033 0.28261 Eigenvalues --- 0.29539 0.30095 0.30459 0.30981 0.32474 Eigenvalues --- 0.33237 0.34041 0.34414 0.34843 0.35014 Eigenvalues --- 0.35158 0.35204 0.35291 0.35391 0.35418 Eigenvalues --- 0.35447 0.35474 0.35625 0.35705 0.35792 Eigenvalues --- 0.36005 0.36223 0.36906 0.40672 0.42211 Eigenvalues --- 0.42425 0.42616 0.44231 0.45842 0.46643 Eigenvalues --- 0.46832 0.47933 0.48364 0.49100 0.50498 Eigenvalues --- 0.51287 0.51421 0.52036 0.52742 0.53523 Eigenvalues --- 0.55032 0.56215 0.56862 0.58200 0.61259 Eigenvalues --- 0.64732 0.68179 1.28582 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 182 181 180 179 178 177 176 175 174 173 RFO step: Lambda=-6.45356886D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.21486837D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00006248 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29304 -0.00000 0.00000 -0.00000 -0.00000 3.29304 R2 3.24018 0.00000 0.00000 0.00000 0.00000 3.24018 R3 2.53678 0.00000 0.00000 0.00000 0.00000 2.53678 R4 2.55221 -0.00000 0.00000 -0.00000 -0.00000 2.55221 R5 1.84800 0.00000 0.00000 0.00000 0.00000 1.84800 R6 2.60080 0.00000 0.00000 0.00000 0.00000 2.60080 R7 2.55997 -0.00000 0.00000 -0.00000 -0.00000 2.55997 R8 2.49910 -0.00000 0.00000 -0.00000 -0.00000 2.49910 R9 2.55995 0.00000 0.00000 0.00000 0.00000 2.55995 R10 2.49648 0.00000 0.00000 0.00000 0.00000 2.49648 R11 2.53354 0.00000 0.00000 0.00000 0.00000 2.53354 R12 2.74557 0.00000 0.00000 -0.00000 -0.00000 2.74557 R13 2.45942 0.00000 0.00000 0.00000 0.00000 2.45942 R14 2.60205 -0.00000 0.00000 -0.00000 -0.00000 2.60205 R15 2.19169 -0.00000 0.00000 0.00000 0.00000 2.19169 R16 2.04129 -0.00000 0.00000 -0.00000 -0.00000 2.04129 R17 2.04008 -0.00000 0.00000 -0.00000 -0.00000 2.04008 R18 2.86815 -0.00000 0.00000 -0.00000 -0.00000 2.86815 R19 2.05300 -0.00000 0.00000 -0.00000 -0.00000 2.05300 R20 2.06547 -0.00000 0.00000 -0.00000 -0.00000 2.06547 R21 2.96815 -0.00000 0.00000 0.00000 0.00000 2.96816 R22 2.77704 -0.00000 0.00000 -0.00000 -0.00000 2.77703 R23 2.79643 -0.00000 0.00000 -0.00000 -0.00000 2.79643 R24 2.77796 -0.00000 0.00000 -0.00000 -0.00000 2.77796 R25 2.99340 0.00000 0.00000 0.00000 0.00000 2.99341 R26 2.54433 0.00000 0.00000 0.00000 0.00000 2.54433 R27 2.04475 -0.00000 0.00000 -0.00000 -0.00000 2.04475 R28 2.73856 -0.00000 0.00000 -0.00000 -0.00000 2.73856 R29 2.55135 0.00000 0.00000 0.00000 0.00000 2.55135 R30 2.05689 -0.00000 0.00000 0.00000 0.00000 2.05689 R31 2.52421 0.00000 0.00000 0.00000 0.00000 2.52421 R32 2.79142 -0.00000 0.00000 -0.00000 -0.00000 2.79141 R33 2.05062 -0.00000 0.00000 -0.00000 -0.00000 2.05062 R34 2.58393 0.00000 0.00000 0.00000 0.00000 2.58393 R35 2.04105 -0.00000 0.00000 -0.00000 -0.00000 2.04105 R36 2.78904 0.00000 0.00000 0.00000 0.00000 2.78904 R37 2.64643 0.00000 0.00000 0.00000 0.00000 2.64643 R38 2.64541 0.00000 0.00000 0.00000 0.00000 2.64541 R39 2.61821 -0.00000 0.00000 -0.00000 -0.00000 2.61821 R40 2.04914 -0.00000 0.00000 -0.00000 -0.00000 2.04914 R41 2.64493 0.00000 0.00000 0.00000 0.00000 2.64493 R42 2.04840 0.00000 0.00000 0.00000 0.00000 2.04840 R43 2.64376 0.00000 0.00000 -0.00000 -0.00000 2.64376 R44 2.71260 -0.00000 0.00000 -0.00000 -0.00000 2.71260 R45 2.61927 -0.00000 0.00000 -0.00000 -0.00000 2.61927 R46 2.04860 0.00000 0.00000 0.00000 0.00000 2.04860 R47 2.04722 -0.00000 0.00000 -0.00000 -0.00000 2.04722 A1 1.55382 0.00000 0.00000 0.00000 0.00000 1.55382 A2 1.86580 -0.00000 0.00000 -0.00000 -0.00000 1.86579 A3 1.79398 0.00000 0.00000 0.00000 0.00000 1.79398 A4 1.79334 -0.00000 0.00000 -0.00000 -0.00000 1.79334 A5 1.90975 0.00000 0.00000 0.00000 0.00000 1.90975 A6 2.09552 -0.00000 0.00000 -0.00000 -0.00000 2.09552 A7 2.27767 -0.00000 0.00000 0.00000 0.00000 2.27767 A8 1.94989 -0.00000 0.00000 0.00000 0.00000 1.94989 A9 2.00092 -0.00000 0.00000 -0.00000 -0.00000 2.00092 A10 2.15845 0.00000 0.00000 0.00000 0.00000 2.15845 A11 2.12382 -0.00000 0.00000 -0.00000 -0.00000 2.12382 A12 1.92676 -0.00000 0.00000 -0.00000 -0.00000 1.92676 A13 2.21229 -0.00000 0.00000 -0.00000 -0.00000 2.21229 A14 2.14413 0.00000 0.00000 0.00000 0.00000 2.14413 A15 1.92572 -0.00000 0.00000 -0.00000 -0.00000 1.92572 A16 1.88882 0.00000 0.00000 0.00000 0.00000 1.88882 A17 1.90501 0.00000 0.00000 0.00000 0.00000 1.90501 A18 1.96050 0.00000 0.00000 0.00000 0.00000 1.96050 A19 1.87661 0.00000 0.00000 -0.00000 -0.00000 1.87661 A20 1.90664 -0.00000 0.00000 0.00000 0.00000 1.90664 A21 1.97503 0.00000 0.00000 -0.00000 -0.00000 1.97503 A22 2.00789 -0.00000 0.00000 -0.00000 -0.00000 2.00789 A23 2.00664 -0.00000 0.00000 -0.00000 -0.00000 2.00664 A24 2.11579 0.00000 0.00000 0.00000 0.00000 2.11579 A25 2.11003 0.00000 0.00000 0.00001 0.00001 2.11004 A26 2.02853 0.00000 0.00000 0.00000 0.00000 2.02853 A27 2.16576 -0.00000 0.00000 -0.00000 -0.00000 2.16575 A28 1.94870 0.00000 0.00000 0.00000 0.00000 1.94870 A29 2.07590 -0.00000 0.00000 0.00001 0.00001 2.07591 A30 2.09365 -0.00000 0.00000 -0.00001 -0.00001 2.09364 A31 2.09916 -0.00000 0.00000 -0.00000 -0.00000 2.09915 A32 2.08197 0.00000 0.00000 0.00000 0.00000 2.08197 A33 2.10193 0.00000 0.00000 -0.00000 -0.00000 2.10193 A34 2.10913 0.00000 0.00000 -0.00000 -0.00000 2.10913 A35 2.07591 -0.00000 0.00000 0.00000 0.00000 2.07591 A36 2.08196 0.00000 0.00000 0.00000 0.00000 2.08196 A37 2.03346 0.00000 0.00000 0.00000 0.00000 2.03346 A38 2.06421 -0.00000 0.00000 -0.00000 -0.00000 2.06421 A39 2.16992 -0.00000 0.00000 -0.00000 -0.00000 2.16991 A40 2.13159 -0.00000 0.00000 -0.00000 -0.00000 2.13159 A41 2.06231 -0.00000 0.00000 -0.00000 -0.00000 2.06231 A42 2.11704 0.00000 0.00000 -0.00000 -0.00000 2.11704 A43 2.09820 -0.00000 0.00000 0.00000 0.00000 2.09820 A44 2.19272 0.00000 0.00000 0.00000 0.00000 2.19273 A45 2.02819 -0.00000 0.00000 -0.00000 -0.00000 2.02819 A46 2.13287 -0.00000 0.00000 0.00001 0.00001 2.13288 A47 1.92906 0.00000 0.00000 -0.00000 -0.00000 1.92906 A48 1.94456 0.00000 0.00000 -0.00000 -0.00000 1.94456 A49 1.99223 0.00000 0.00000 -0.00000 -0.00000 1.99223 A50 2.19576 -0.00000 0.00000 0.00000 0.00000 2.19576 A51 2.09509 0.00000 0.00000 -0.00000 -0.00000 2.09509 A52 1.93201 -0.00000 0.00000 -0.00000 -0.00000 1.93201 A53 2.10273 0.00000 0.00000 -0.00000 -0.00000 2.10273 A54 2.24839 0.00000 0.00000 0.00000 0.00000 2.24839 A55 1.99678 0.00000 0.00000 -0.00000 -0.00000 1.99678 A56 2.07776 0.00000 0.00000 -0.00000 -0.00000 2.07776 A57 2.20861 -0.00000 0.00000 0.00000 0.00000 2.20861 A58 2.11876 -0.00000 0.00000 0.00000 0.00000 2.11876 A59 2.08764 0.00000 0.00000 0.00000 0.00000 2.08765 A60 2.07678 0.00000 0.00000 -0.00000 -0.00000 2.07678 A61 2.10771 0.00000 0.00000 0.00000 0.00000 2.10771 A62 2.10200 -0.00000 0.00000 0.00000 0.00000 2.10200 A63 2.07341 0.00000 0.00000 -0.00000 -0.00000 2.07341 A64 2.08894 -0.00000 0.00000 -0.00000 -0.00000 2.08894 A65 2.09960 0.00000 0.00000 0.00000 0.00000 2.09960 A66 2.09463 -0.00000 0.00000 -0.00000 -0.00000 2.09463 A67 2.09625 0.00000 0.00000 -0.00000 -0.00000 2.09625 A68 2.09265 -0.00000 0.00000 0.00000 0.00000 2.09265 A69 2.09428 -0.00000 0.00000 -0.00000 -0.00000 2.09428 A70 2.08913 0.00000 0.00000 0.00000 0.00000 2.08913 A71 2.09442 -0.00000 0.00000 -0.00000 -0.00000 2.09442 A72 2.09963 -0.00000 0.00000 -0.00000 -0.00000 2.09963 A73 2.10754 -0.00000 0.00000 -0.00000 -0.00000 2.10754 A74 2.07912 0.00000 0.00000 0.00000 0.00000 2.07912 A75 2.09653 0.00000 0.00000 -0.00000 -0.00000 2.09653 A76 3.14130 -0.00000 0.00000 0.00000 0.00000 3.14130 A77 3.14160 0.00000 0.00000 0.00000 0.00000 3.14161 D1 0.00755 0.00000 0.00000 0.00000 0.00000 0.00755 D2 3.13403 0.00000 0.00000 0.00001 0.00001 3.13404 D3 -0.00857 -0.00000 0.00000 -0.00000 -0.00000 -0.00857 D4 3.12222 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-0.00001 -2.58445 D41 2.44869 -0.00000 0.00000 -0.00002 -0.00002 2.44868 D42 -0.10130 -0.00000 0.00000 -0.00002 -0.00002 -0.10132 D43 0.07857 -0.00000 0.00000 0.00001 0.00001 0.07858 D44 2.67211 -0.00000 0.00000 0.00001 0.00001 2.67211 D45 -2.39381 -0.00000 0.00000 0.00001 0.00001 -2.39380 D46 0.19973 -0.00000 0.00000 0.00000 0.00000 0.19974 D47 -2.89634 0.00000 0.00000 0.00001 0.00001 -2.89633 D48 0.26215 0.00000 0.00000 0.00001 0.00001 0.26216 D49 -0.27480 0.00000 0.00000 0.00001 0.00001 -0.27479 D50 2.88369 -0.00000 0.00000 0.00000 0.00000 2.88369 D51 2.28130 0.00000 0.00000 0.00001 0.00001 2.28131 D52 -0.84340 0.00000 0.00000 0.00000 0.00000 -0.84339 D53 0.05890 0.00000 0.00000 -0.00001 -0.00001 0.05889 D54 3.08813 -0.00000 0.00000 -0.00001 -0.00001 3.08812 D55 -2.51432 -0.00000 0.00000 -0.00001 -0.00001 -2.51433 D56 0.51490 -0.00000 0.00000 -0.00001 -0.00001 0.51490 D57 1.21946 -0.00000 0.00000 -0.00002 -0.00002 1.21944 D58 -2.03450 -0.00000 0.00000 -0.00001 -0.00001 -2.03451 D59 -0.22433 -0.00000 0.00000 -0.00000 -0.00000 -0.22433 D60 -2.56577 -0.00000 0.00000 -0.00000 -0.00000 -2.56578 D61 2.28270 -0.00000 0.00000 0.00000 0.00000 2.28271 D62 -0.05874 -0.00000 0.00000 0.00000 0.00000 -0.05874 D63 3.13203 -0.00000 0.00000 -0.00000 -0.00000 3.13203 D64 -0.20393 0.00000 0.00000 -0.00000 -0.00000 -0.20394 D65 -0.02665 -0.00000 0.00000 -0.00000 -0.00000 -0.02665 D66 2.92057 0.00000 0.00000 0.00000 0.00000 2.92057 D67 -2.83768 0.00000 0.00000 -0.00000 -0.00000 -2.83768 D68 0.48450 -0.00000 0.00000 -0.00000 -0.00000 0.48450 D69 0.49456 -0.00000 0.00000 -0.00000 -0.00000 0.49456 D70 -2.46644 -0.00000 0.00000 -0.00001 -0.00001 -2.46645 D71 -0.25982 0.00000 0.00000 0.00000 0.00000 -0.25981 D72 2.68904 0.00000 0.00000 0.00001 0.00001 2.68904 D73 2.77081 -0.00000 0.00000 0.00001 0.00001 2.77082 D74 -0.25483 0.00000 0.00000 0.00000 0.00000 -0.25483 D75 -0.06910 -0.00000 0.00000 -0.00006 -0.00006 -0.06916 D76 3.05657 -0.00000 0.00000 -0.00006 -0.00006 3.05651 D77 1.26328 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0.00000 0.00000 0.00000 0.00000 -0.00689 D96 3.13573 -0.00000 0.00000 0.00000 0.00000 3.13573 D97 -0.00478 -0.00000 0.00000 0.00000 0.00000 -0.00478 D98 -3.14010 -0.00000 0.00000 -0.00000 -0.00000 -3.14010 D99 3.12451 -0.00000 0.00000 0.00000 0.00000 3.12451 D100 -0.01082 0.00000 0.00000 0.00000 0.00000 -0.01082 D101 -0.00135 0.00000 0.00000 0.00000 0.00000 -0.00135 D102 -3.13954 0.00000 0.00000 0.00000 0.00000 -3.13954 D103 3.13399 0.00000 0.00000 0.00000 0.00000 3.13399 D104 -0.00420 0.00000 0.00000 0.00000 0.00000 -0.00420 D105 0.00328 0.00000 0.00000 -0.00000 -0.00000 0.00328 D106 -3.14003 0.00000 0.00000 -0.00000 -0.00000 -3.14003 D107 3.14146 0.00000 0.00000 0.00000 0.00000 3.14146 D108 -0.00185 0.00000 0.00000 0.00000 0.00000 -0.00185 D109 0.00090 -0.00000 0.00000 -0.00000 -0.00000 0.00090 D110 3.14146 0.00000 0.00000 -0.00000 -0.00000 3.14146 D111 -3.13897 -0.00000 0.00000 -0.00000 -0.00000 -3.13897 D112 0.00159 0.00000 0.00000 -0.00000 -0.00000 0.00159 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000293 0.000006 NO RMS Displacement 0.000062 0.000004 NO Predicted change in Energy=-4.104856D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.698602 5.255630 7.297021 2 9 0 -1.098346 8.020839 3.889190 3 9 0 3.916383 9.708282 4.006343 4 8 0 3.114795 5.639116 4.848452 5 1 0 3.293437 5.419489 3.912411 6 7 0 5.245581 7.458532 0.932364 7 7 0 4.379181 6.034007 2.446625 8 7 0 4.970328 7.082092 3.068869 9 7 0 2.057543 7.509886 8.469825 10 7 0 -0.507661 9.397683 15.390507 11 6 0 4.568149 6.309405 1.168462 12 6 0 5.475836 7.918199 2.150809 13 6 0 4.955344 7.170374 4.519001 14 6 0 3.553386 6.928338 5.047700 15 6 0 2.441468 8.032679 4.942323 16 6 0 1.081353 7.560679 4.600076 17 6 0 0.135995 8.437661 4.212789 18 6 0 0.376359 9.857382 4.376335 19 6 0 1.664936 10.258626 4.339069 20 6 0 2.680442 9.398545 4.454170 21 6 0 3.101063 7.551039 6.299580 22 6 0 2.320447 6.882268 7.360412 23 6 0 1.044192 5.475825 8.866486 24 6 0 1.333863 6.725491 9.339875 25 6 0 0.939465 7.282820 10.648351 26 6 0 0.403359 6.470801 11.655533 27 6 0 0.027318 7.009769 12.875253 28 6 0 0.189771 8.380482 13.107056 29 6 0 0.730924 9.201236 12.111687 30 6 0 1.101422 8.651346 10.894516 31 6 0 -0.195939 8.943274 14.369989 32 1 0 4.204441 5.657423 0.387773 33 1 0 5.989662 8.831487 2.410318 34 1 0 0.851260 6.506397 4.679726 35 1 0 -0.454264 10.488435 4.687101 36 1 0 3.741190 8.326404 6.707724 37 1 0 0.481606 4.685485 9.341275 38 1 0 0.286088 5.404496 11.497206 39 1 0 -0.385570 6.374028 13.650067 40 1 0 0.857340 10.262439 12.293576 41 1 0 1.521041 9.280566 10.118868 42 1 0 5.341378 8.145060 4.804003 43 1 0 5.601836 6.391980 4.932284 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.204096 0.000000 3 F 5.964330 5.292325 0.000000 4 O 2.854497 4.933898 4.231997 0.000000 5 H 3.745121 5.104442 4.334815 0.977917 0.000000 6 N 7.612010 7.021711 4.034536 4.815212 4.104783 7 N 5.596224 6.002650 4.018357 2.742879 1.924838 8 N 5.649551 6.195400 2.981028 2.948237 2.507543 9 N 2.566316 5.585958 5.311394 4.210926 5.164030 10 N 9.355678 11.598487 12.217522 11.763670 12.728749 11 C 6.848648 6.514640 4.475571 4.012961 3.153744 12 C 6.916667 6.800911 3.013187 4.248061 3.756283 13 C 4.689351 6.145496 2.789845 2.416797 2.489072 14 C 3.361194 4.916739 2.990699 1.376282 1.906063 15 C 3.715973 3.693171 2.420553 2.488237 2.935188 16 C 3.601077 2.338417 3.605845 2.808733 3.154504 17 C 4.698888 1.342407 3.993549 4.136323 4.378245 18 C 5.608464 2.405193 3.562429 5.051306 5.330991 19 C 5.812107 3.584105 2.341495 4.868412 5.123602 20 C 5.119527 4.061590 1.350569 3.804921 4.062284 21 C 2.868918 4.864743 3.252289 2.400293 3.206101 22 C 1.742603 5.003386 4.667242 2.913135 3.869773 23 C 1.714631 5.986739 7.055790 4.523124 5.441060 24 C 2.542987 6.107662 6.634231 4.952253 5.916328 25 C 3.989637 7.098141 7.672104 6.408794 7.374691 26 C 4.706477 8.060634 9.018467 7.374275 8.331491 27 C 6.081682 9.112557 10.053077 8.708658 9.671042 28 C 6.767406 9.314378 9.923390 9.180163 10.146020 29 C 6.299621 8.505822 8.723580 8.433630 9.385958 30 C 4.982919 7.369607 7.515854 7.048552 7.999976 31 C 8.198468 10.559941 11.175938 10.608396 11.573838 32 H 7.360596 6.779765 5.439346 4.591876 3.648234 33 H 7.421578 7.285882 2.759447 4.939696 4.600831 34 H 3.022026 2.592190 4.483357 2.429863 2.781073 35 H 6.231273 2.672178 4.491618 6.023297 6.351348 36 H 3.734848 5.608798 3.039365 3.327277 4.057636 37 H 2.446450 6.583773 8.092446 5.294200 6.157737 38 H 4.433837 8.163566 9.370947 7.229284 8.159257 39 H 6.779069 9.924452 11.073638 9.500582 10.453142 40 H 7.123301 8.915334 8.851162 9.049921 9.981616 41 H 4.918786 6.874371 6.579025 6.601324 7.521263 42 H 5.275771 6.505564 2.260649 3.352521 3.523880 43 H 4.703032 6.973785 3.833534 2.599847 2.704548 6 7 8 9 10 6 N 0.000000 7 N 2.252311 0.000000 8 N 2.186807 1.354668 0.000000 9 N 8.184103 6.621719 6.151231 0.000000 10 N 15.681135 14.238666 13.681852 7.618392 0.000000 11 C 1.354677 1.321081 2.090537 7.813719 15.413237 12 C 1.322467 2.200077 1.340690 7.195931 14.604134 13 C 3.609881 2.432701 1.452894 4.911367 12.369114 14 C 4.481140 2.871821 2.438675 3.779773 11.382593 15 C 4.926709 3.738707 3.287640 3.586639 10.941899 16 C 5.550076 4.224186 4.206872 3.991301 11.060422 17 C 6.150427 5.186667 5.149456 4.761876 11.237318 18 C 6.428432 5.862130 5.524152 5.009370 11.059150 19 C 5.680421 5.366179 4.757036 4.977234 11.295826 20 C 4.769351 4.270371 3.539575 4.481129 11.391552 21 C 5.780529 4.333617 3.761855 2.408441 9.953790 22 C 7.085781 5.394742 5.047687 1.301468 8.877383 23 C 9.194187 7.255917 7.183801 2.306864 7.768659 24 C 9.301889 7.567629 7.257862 1.376944 6.866001 25 C 10.628918 8.981063 8.587007 2.459193 5.390257 26 C 11.807162 10.040017 9.744829 3.736945 4.831834 27 C 13.040868 11.342270 10.981973 4.876446 3.509251 28 C 13.214928 11.691959 11.193960 5.074488 2.595237 29 C 12.181806 10.805302 10.209597 4.228917 3.510462 30 C 10.855475 9.431916 8.869709 2.845387 4.833229 31 C 14.573412 13.098174 12.564617 6.476474 1.159791 32 H 2.150476 2.100290 3.131220 8.565066 16.164018 33 H 2.150119 3.228136 2.129111 7.343420 14.526565 34 H 5.853148 4.201919 4.460158 4.102067 11.177076 35 H 7.467704 6.944340 6.606667 5.430463 10.758972 36 H 6.030852 4.880480 4.037370 2.570286 9.725795 37 H 10.054602 8.034041 8.076845 3.349663 7.731537 38 H 11.850380 9.953025 9.787405 4.090935 5.633239 39 H 13.950841 12.179309 11.880604 5.838996 3.490921 40 H 12.497827 11.280312 10.588980 4.861904 3.493138 41 H 10.078881 8.807520 8.150665 2.478403 5.649737 42 H 3.933203 3.307506 2.068397 4.962385 12.159539 43 H 4.154974 2.793122 2.085035 5.130879 12.479368 11 12 13 14 15 11 C 0.000000 12 C 2.092158 0.000000 13 C 3.480992 2.537418 0.000000 14 C 4.057254 3.614916 1.517758 0.000000 15 C 4.662025 4.124688 2.691161 1.570680 0.000000 16 C 5.049694 5.043632 3.894448 2.590593 1.479807 17 C 5.782853 5.747653 4.992586 3.828015 2.451823 18 C 6.360008 5.892204 5.311071 4.373047 2.813283 19 C 5.837615 4.978860 4.516245 3.893485 2.433466 20 C 4.888978 3.912944 3.184985 2.686305 1.470031 21 C 5.479268 4.794441 2.598793 1.469543 1.584042 22 C 6.612155 6.178156 3.885782 2.621240 2.680531 23 C 8.507215 8.408626 6.088451 4.794682 4.887631 24 C 8.798053 8.382194 6.045980 4.836342 4.719534 25 C 10.197214 9.653528 7.328633 6.190762 5.947862 26 C 11.284954 10.870363 8.493531 7.334540 7.187527 27 C 12.576113 12.063387 9.702483 8.585475 8.354989 28 C 12.883695 12.173560 9.895946 8.853014 8.476673 29 C 11.951618 11.107631 8.922948 7.939287 7.462658 30 C 10.587682 9.804358 7.595603 6.570095 6.132461 31 C 14.279850 13.510299 11.257035 10.248048 9.831886 32 H 1.080203 3.136216 4.463174 4.873809 5.430823 33 H 3.150208 1.079563 2.876744 4.063644 4.431571 34 H 5.116937 5.456676 4.160553 2.759515 2.219742 35 H 7.420900 6.942981 6.348359 5.372671 3.805410 36 H 5.952779 4.892965 2.757007 2.178426 2.211830 37 H 9.280724 9.332502 7.031595 5.735940 5.864772 38 H 11.217747 10.982137 8.579954 7.388739 7.383732 39 H 13.428849 12.998980 10.608293 9.477518 9.304196 40 H 12.375975 11.388665 9.316572 8.419479 7.843610 41 H 9.910723 8.999245 6.899700 5.948122 5.403797 42 H 4.145440 2.666268 1.086398 2.176399 2.905381 43 H 3.904060 3.175190 1.093001 2.120648 3.560888 16 17 18 19 20 16 C 0.000000 17 C 1.346399 0.000000 18 C 2.412866 1.449183 0.000000 19 C 2.772655 2.381076 1.350117 0.000000 20 C 2.440518 2.730526 2.350615 1.335755 0.000000 21 C 2.639628 3.732616 4.054887 3.638282 2.644945 22 C 3.100814 4.135047 4.640636 4.577991 3.861021 23 C 4.748710 5.590545 6.309160 6.614984 6.126465 24 C 4.819439 5.536554 5.946621 6.131943 5.729625 25 C 6.056316 6.587540 6.803209 7.013471 6.773121 26 C 7.171261 7.702887 8.028474 8.334858 8.100396 27 C 8.360205 8.780032 8.970080 9.279187 9.146581 28 C 8.592770 8.894613 8.856723 9.087417 9.061585 29 C 7.696656 7.957988 7.771224 7.899623 7.904246 30 C 6.388265 6.754494 6.668353 6.773093 6.673055 31 C 9.949584 10.175192 10.051678 10.286514 10.334616 32 H 5.578491 6.238006 6.942802 6.575173 5.731854 33 H 5.522816 6.137542 6.035466 4.945711 3.930626 34 H 1.082034 2.111733 3.398041 3.854522 3.429475 35 H 3.307182 2.186104 1.088457 2.159849 3.326936 36 H 3.478972 4.385716 4.370510 3.695246 2.711674 37 H 5.577222 6.363933 7.170093 7.581704 7.136638 38 H 7.269936 7.892107 8.398997 8.758010 8.443323 39 H 9.244584 9.674338 9.935613 10.295114 10.154439 40 H 8.157183 8.315604 7.942174 7.995400 8.094831 41 H 5.797275 6.124590 5.883851 5.863735 5.783332 42 H 4.304753 5.247014 5.269380 4.266093 2.962126 43 H 4.680917 5.880298 6.294737 5.549959 4.219309 21 22 23 24 25 21 C 0.000000 22 C 1.477153 0.000000 23 C 3.889246 2.423875 0.000000 24 C 3.612191 2.217251 1.367359 0.000000 25 C 4.863769 3.588606 2.539929 1.475897 0.000000 26 C 6.093501 4.721504 3.029757 2.508580 1.400429 27 C 7.278760 5.973957 4.411035 3.779784 2.421913 28 C 7.450190 6.309385 5.210519 4.270784 2.795020 29 C 6.490092 5.520761 4.950571 3.765075 2.421810 30 C 5.130563 4.135885 3.768304 2.485931 1.399889 31 C 8.828365 7.727490 6.621908 5.706216 4.230466 32 H 6.304973 7.325802 9.050343 9.461560 10.889510 33 H 5.010979 6.462664 8.797741 8.609904 9.786115 34 H 2.962569 3.079914 4.316047 4.690192 6.019559 35 H 4.885564 5.277315 6.696185 6.245435 6.910496 36 H 1.085143 2.128389 4.478822 3.909778 4.946440 37 H 4.932024 3.482960 1.080076 2.210875 2.943506 38 H 6.288644 4.841021 2.738703 2.738053 2.162304 39 H 8.220196 6.865901 5.072833 4.653786 3.404691 40 H 6.950825 6.156488 5.889952 4.632648 3.404650 41 H 4.480479 3.741651 4.033844 2.677736 2.146991 42 H 2.758373 4.154021 6.488019 6.216871 7.367272 43 H 3.076814 4.111411 6.090107 6.144403 7.429988 26 27 28 29 30 26 C 0.000000 27 C 1.385499 0.000000 28 C 2.408199 1.399635 0.000000 29 C 2.787589 2.425000 1.399015 0.000000 30 C 2.412719 2.787793 2.408279 1.386057 0.000000 31 C 3.720289 2.454083 1.435446 2.454699 3.721193 32 H 11.919405 13.236855 13.612964 12.730832 11.357110 33 H 11.056836 12.181259 12.176303 11.041177 9.793312 34 H 6.990262 8.252207 8.658502 7.906370 6.579286 35 H 8.089249 8.909482 8.703671 7.627976 6.657856 36 H 6.250215 7.318796 7.318945 6.247387 4.960160 37 H 2.923913 4.254135 5.283869 5.303711 4.304042 38 H 1.084356 2.131402 3.384877 3.871783 3.401476 39 H 2.147077 1.083965 2.156788 3.406799 3.871741 40 H 3.871655 3.406926 2.156191 1.084074 2.147689 41 H 3.391951 3.871096 3.392890 2.145205 1.083341 42 H 8.609915 9.730015 9.774209 8.704828 7.438273 43 H 8.498968 9.723562 10.003574 9.119294 7.804273 31 32 33 34 35 31 C 0.000000 32 H 15.022067 0.000000 33 H 13.465061 4.165620 0.000000 34 H 10.046700 5.512299 6.079427 0.000000 35 H 9.808800 7.970348 7.032311 4.190594 0.000000 36 H 8.636655 6.876034 4.876314 3.972014 5.134114 37 H 6.623880 9.745222 9.775796 5.018207 7.497427 38 H 4.583469 11.782909 11.262618 6.929043 8.530656 39 H 2.674934 14.052407 13.153503 9.056174 9.862445 40 H 2.676019 13.196871 11.227962 8.489912 7.722036 41 H 4.597153 10.724831 8.921434 6.142384 5.904648 42 H 11.081836 5.194617 2.573166 4.781403 6.252563 43 H 11.366335 4.810911 3.530145 4.758660 7.315560 36 37 38 39 40 36 H 0.000000 37 H 5.551285 0.000000 38 H 6.588961 2.281061 0.000000 39 H 8.308913 4.708382 2.454777 0.000000 40 H 6.577732 6.321366 4.955819 4.301701 0.000000 41 H 4.180357 4.774917 4.295211 4.955047 2.476677 42 H 2.493520 7.494857 8.824149 10.685847 8.982405 43 H 3.218103 6.969081 8.504734 10.575873 9.574932 41 42 43 41 H 0.000000 42 H 6.643202 0.000000 43 H 7.203990 1.776959 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3249908 0.0642610 0.0618947 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.0079224241 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2862.9738013622 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ 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-94797.chk" B after Tr= -0.000008 -0.000004 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= 36561243. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 2115. Iteration 1 A*A^-1 deviation from orthogonality is 2.01D-15 for 2147 1837. Iteration 1 A^-1*A deviation from unit magnitude is 4.11D-15 for 2115. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 1807 1314. Error on total polarization charges = 0.00838 SCF Done: E(RwB97XD) = -1754.31092692 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 0.000001683 -0.000000371 0.000000207 2 9 -0.000000218 -0.000002468 -0.000000140 3 9 -0.000001423 0.000001124 0.000000002 4 8 0.000001544 0.000000637 0.000000087 5 1 0.000001613 0.000000541 0.000000158 6 7 0.000000339 0.000001883 0.000000027 7 7 0.000001457 0.000001261 0.000000125 8 7 0.000000409 0.000001850 0.000000127 9 7 -0.000000115 0.000000000 -0.000000153 10 7 -0.000001726 -0.000001395 -0.000000276 11 6 0.000001044 0.000001406 0.000000269 12 6 0.000000074 0.000001858 0.000000133 13 6 0.000000299 0.000001873 0.000000197 14 6 0.000000243 0.000000628 0.000000161 15 6 -0.000000070 0.000000397 0.000000159 16 6 0.000000013 -0.000000796 -0.000000116 17 6 -0.000000301 -0.000001719 -0.000000168 18 6 -0.000001395 -0.000001230 -0.000000242 19 6 -0.000001713 -0.000000612 -0.000000120 20 6 -0.000001308 0.000000208 -0.000000241 21 6 0.000000287 0.000000668 0.000000001 22 6 0.000000373 0.000000217 0.000000075 23 6 0.000001418 -0.000000627 0.000000001 24 6 0.000000514 -0.000000487 0.000000089 25 6 0.000000070 -0.000000584 -0.000000026 26 6 0.000000592 -0.000000948 -0.000000082 27 6 0.000000145 -0.000001103 0.000000002 28 6 -0.000000878 -0.000001124 -0.000000252 29 6 -0.000001367 -0.000000679 -0.000000145 30 6 -0.000000903 -0.000000663 -0.000000116 31 6 -0.000001093 -0.000001223 0.000000025 32 1 0.000001627 0.000001082 0.000000179 33 1 -0.000000682 0.000002444 0.000000121 34 1 0.000000841 -0.000001071 0.000000003 35 1 -0.000001943 -0.000001943 -0.000000208 36 1 -0.000000489 0.000001029 0.000000069 37 1 0.000001898 -0.000001059 0.000000099 38 1 0.000001357 -0.000001094 0.000000052 39 1 0.000000580 -0.000001416 -0.000000035 40 1 -0.000002126 -0.000000610 -0.000000205 41 1 -0.000001327 -0.000000257 -0.000000147 42 1 -0.000000306 0.000002101 0.000000100 43 1 0.000000964 0.000002275 0.000000205 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002468 RMS 0.000000969 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 0.000000051 Search for a local minimum. Step number 183 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 183 DE= 2.64D-11 DEPred=-4.10D-11 R=-6.43D-01 Trust test=-6.43D-01 RLast= 1.70D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 ITU= -1 0 0 -1 0 0 0 -1 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 0 ITU= -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 -1 ITU= 0 -1 -1 0 -1 -1 0 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 0 ITU= 0 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 -1 -1 0 0 0 -1 -1 0 Eigenvalues --- 0.00221 0.00268 0.00364 0.00982 0.01164 Eigenvalues --- 0.01276 0.01558 0.01590 0.01688 0.01818 Eigenvalues --- 0.01867 0.01975 0.01990 0.02057 0.02102 Eigenvalues --- 0.02117 0.02144 0.02158 0.02165 0.02198 Eigenvalues --- 0.02212 0.02226 0.02257 0.02274 0.02391 Eigenvalues --- 0.02466 0.02530 0.02553 0.02601 0.02808 Eigenvalues --- 0.03241 0.03550 0.05079 0.05411 0.05500 Eigenvalues --- 0.05827 0.06322 0.06630 0.07126 0.07309 Eigenvalues --- 0.07927 0.08263 0.09242 0.10426 0.12347 Eigenvalues --- 0.13162 0.15153 0.15855 0.15914 0.15969 Eigenvalues --- 0.15994 0.16002 0.16010 0.16038 0.16131 Eigenvalues --- 0.16734 0.17801 0.19288 0.20636 0.20838 Eigenvalues --- 0.22017 0.22683 0.22863 0.22987 0.23846 Eigenvalues --- 0.24036 0.24290 0.24661 0.24779 0.25018 Eigenvalues --- 0.25125 0.25535 0.25858 0.26033 0.28261 Eigenvalues --- 0.29539 0.30095 0.30459 0.30981 0.32474 Eigenvalues --- 0.33237 0.34041 0.34414 0.34843 0.35014 Eigenvalues --- 0.35158 0.35204 0.35291 0.35391 0.35418 Eigenvalues --- 0.35447 0.35474 0.35625 0.35705 0.35792 Eigenvalues --- 0.36005 0.36223 0.36906 0.40672 0.42211 Eigenvalues --- 0.42425 0.42616 0.44231 0.45842 0.46643 Eigenvalues --- 0.46832 0.47933 0.48364 0.49100 0.50498 Eigenvalues --- 0.51287 0.51421 0.52036 0.52742 0.53523 Eigenvalues --- 0.55032 0.56215 0.56862 0.58200 0.61259 Eigenvalues --- 0.64732 0.68179 1.28582 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 183 182 181 180 179 178 177 176 175 174 RFO step: Lambda=-4.68286807D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.21486827D-03 Quartic linear search produced a step of -0.73483. Iteration 1 RMS(Cart)= 0.00004676 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29304 0.00000 0.00000 -0.00000 0.00000 3.29304 R2 3.24018 -0.00000 -0.00000 0.00000 0.00000 3.24018 R3 2.53678 0.00000 -0.00000 0.00000 0.00000 2.53678 R4 2.55221 -0.00000 0.00000 -0.00000 0.00000 2.55221 R5 1.84800 0.00000 -0.00000 0.00000 0.00000 1.84800 R6 2.60080 -0.00000 -0.00000 -0.00000 -0.00000 2.60080 R7 2.55997 0.00000 0.00000 -0.00000 0.00000 2.55997 R8 2.49910 0.00000 0.00000 -0.00000 0.00000 2.49910 R9 2.55995 -0.00000 -0.00000 0.00000 -0.00000 2.55995 R10 2.49648 -0.00000 -0.00000 0.00000 -0.00000 2.49648 R11 2.53354 -0.00000 -0.00000 0.00000 -0.00000 2.53354 R12 2.74557 0.00000 0.00000 0.00000 0.00000 2.74557 R13 2.45942 -0.00000 -0.00000 -0.00000 -0.00000 2.45942 R14 2.60205 0.00000 0.00000 -0.00000 0.00000 2.60205 R15 2.19169 -0.00000 -0.00000 -0.00000 -0.00000 2.19169 R16 2.04129 0.00000 0.00000 0.00000 0.00000 2.04129 R17 2.04008 0.00000 0.00000 -0.00000 0.00000 2.04008 R18 2.86815 0.00000 0.00000 -0.00000 0.00000 2.86815 R19 2.05300 -0.00000 0.00000 -0.00000 0.00000 2.05300 R20 2.06547 0.00000 0.00000 -0.00000 0.00000 2.06547 R21 2.96816 0.00000 -0.00000 0.00000 -0.00000 2.96816 R22 2.77703 -0.00000 0.00000 -0.00000 0.00000 2.77703 R23 2.79643 0.00000 0.00000 -0.00000 0.00000 2.79643 R24 2.77796 0.00000 0.00000 0.00000 0.00000 2.77796 R25 2.99341 0.00000 -0.00000 -0.00000 -0.00000 2.99340 R26 2.54433 -0.00000 -0.00000 0.00000 -0.00000 2.54433 R27 2.04475 0.00000 0.00000 -0.00000 0.00000 2.04475 R28 2.73856 0.00000 0.00000 -0.00000 0.00000 2.73856 R29 2.55135 -0.00000 -0.00000 0.00000 -0.00000 2.55135 R30 2.05689 0.00000 -0.00000 0.00000 -0.00000 2.05689 R31 2.52421 -0.00000 -0.00000 0.00000 -0.00000 2.52421 R32 2.79141 0.00000 0.00000 -0.00000 0.00000 2.79141 R33 2.05062 -0.00000 0.00000 -0.00000 0.00000 2.05062 R34 2.58393 -0.00000 -0.00000 0.00000 -0.00000 2.58393 R35 2.04105 0.00000 0.00000 0.00000 0.00000 2.04105 R36 2.78904 -0.00000 -0.00000 0.00000 -0.00000 2.78904 R37 2.64643 -0.00000 -0.00000 0.00000 -0.00000 2.64643 R38 2.64541 -0.00000 -0.00000 0.00000 -0.00000 2.64541 R39 2.61821 0.00000 0.00000 -0.00000 0.00000 2.61821 R40 2.04914 0.00000 0.00000 0.00000 0.00000 2.04914 R41 2.64493 -0.00000 -0.00000 0.00000 -0.00000 2.64493 R42 2.04840 0.00000 -0.00000 0.00000 0.00000 2.04840 R43 2.64376 0.00000 0.00000 -0.00000 0.00000 2.64376 R44 2.71260 0.00000 0.00000 -0.00000 0.00000 2.71260 R45 2.61927 0.00000 0.00000 -0.00000 0.00000 2.61927 R46 2.04860 0.00000 -0.00000 0.00000 0.00000 2.04860 R47 2.04722 0.00000 0.00000 -0.00000 0.00000 2.04722 A1 1.55382 0.00000 -0.00000 0.00000 -0.00000 1.55382 A2 1.86579 0.00000 0.00000 -0.00000 0.00000 1.86579 A3 1.79398 -0.00000 -0.00000 0.00000 -0.00000 1.79398 A4 1.79334 0.00000 0.00000 0.00000 0.00000 1.79334 A5 1.90975 -0.00000 -0.00000 -0.00000 -0.00000 1.90975 A6 2.09552 0.00000 0.00000 0.00000 0.00000 2.09552 A7 2.27767 -0.00000 -0.00000 -0.00000 -0.00000 2.27767 A8 1.94989 0.00000 -0.00000 -0.00000 -0.00000 1.94989 A9 2.00092 0.00000 0.00000 -0.00000 0.00000 2.00092 A10 2.15845 -0.00000 -0.00000 0.00000 -0.00000 2.15845 A11 2.12382 0.00000 0.00000 0.00000 0.00000 2.12382 A12 1.92676 0.00000 0.00000 -0.00000 0.00000 1.92676 A13 2.21229 -0.00000 0.00000 -0.00000 0.00000 2.21229 A14 2.14413 -0.00000 -0.00000 0.00000 -0.00000 2.14413 A15 1.92572 0.00000 0.00000 -0.00000 0.00000 1.92572 A16 1.88882 -0.00000 -0.00000 -0.00000 -0.00000 1.88882 A17 1.90501 -0.00000 -0.00000 0.00000 -0.00000 1.90501 A18 1.96050 -0.00000 -0.00000 0.00000 -0.00000 1.96050 A19 1.87661 -0.00000 0.00000 0.00000 0.00000 1.87661 A20 1.90664 0.00000 -0.00000 0.00000 -0.00000 1.90664 A21 1.97503 -0.00000 0.00000 -0.00000 0.00000 1.97503 A22 2.00789 0.00000 0.00000 -0.00000 0.00000 2.00789 A23 2.00664 0.00000 0.00000 -0.00000 0.00000 2.00664 A24 2.11579 -0.00000 -0.00000 0.00000 -0.00000 2.11579 A25 2.11004 -0.00000 -0.00000 0.00000 -0.00000 2.11004 A26 2.02853 -0.00000 -0.00000 -0.00000 -0.00000 2.02853 A27 2.16575 0.00000 0.00000 -0.00000 0.00000 2.16575 A28 1.94870 -0.00000 -0.00000 0.00000 -0.00000 1.94870 A29 2.07591 0.00000 -0.00001 0.00000 -0.00001 2.07590 A30 2.09364 0.00000 0.00000 0.00000 0.00001 2.09365 A31 2.09915 0.00000 0.00000 0.00000 0.00000 2.09916 A32 2.08197 0.00000 -0.00000 0.00000 -0.00000 2.08197 A33 2.10193 -0.00000 0.00000 -0.00000 0.00000 2.10193 A34 2.10913 -0.00000 0.00000 -0.00000 0.00000 2.10913 A35 2.07591 0.00000 -0.00000 0.00000 -0.00000 2.07591 A36 2.08196 0.00000 -0.00000 0.00000 -0.00000 2.08196 A37 2.03346 -0.00000 -0.00000 0.00000 -0.00000 2.03346 A38 2.06421 0.00000 0.00000 -0.00000 0.00000 2.06421 A39 2.16991 0.00000 0.00000 -0.00000 0.00000 2.16991 A40 2.13159 0.00000 0.00000 -0.00000 0.00000 2.13159 A41 2.06231 0.00000 0.00000 -0.00000 0.00000 2.06231 A42 2.11704 -0.00000 0.00000 -0.00000 0.00000 2.11704 A43 2.09820 0.00000 -0.00000 0.00000 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0.00000 -0.00857 D4 3.12223 0.00000 -0.00000 -0.00000 -0.00000 3.12222 D5 -0.84982 -0.00000 0.00000 0.00000 0.00000 -0.84981 D6 1.68634 -0.00000 0.00001 0.00000 0.00001 1.68635 D7 2.90928 0.00000 0.00001 0.00000 0.00001 2.90929 D8 -0.00811 -0.00000 -0.00000 0.00000 -0.00000 -0.00811 D9 3.13417 0.00000 0.00000 0.00000 0.00000 3.13417 D10 0.00724 -0.00000 -0.00000 -0.00000 -0.00000 0.00724 D11 -3.13091 0.00000 0.00000 0.00000 0.00000 -3.13090 D12 -0.00063 -0.00000 -0.00000 -0.00000 -0.00000 -0.00063 D13 3.11945 -0.00000 0.00000 -0.00000 0.00000 3.11945 D14 0.00553 0.00000 0.00000 0.00000 0.00000 0.00553 D15 -3.13674 0.00000 0.00000 0.00000 0.00000 -3.13674 D16 -0.00442 0.00000 0.00000 0.00000 0.00000 -0.00442 D17 3.13389 0.00000 -0.00000 -0.00000 -0.00000 3.13389 D18 -3.12153 0.00000 -0.00000 0.00000 -0.00000 -3.12153 D19 0.01678 -0.00000 -0.00000 -0.00000 -0.00001 0.01678 D20 -0.84183 -0.00000 0.00000 0.00000 0.00000 -0.84183 D21 -2.99327 -0.00000 0.00000 0.00000 0.00000 -2.99327 D22 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-2.58445 0.00000 0.00001 0.00000 0.00001 -2.58444 D41 2.44868 -0.00000 0.00001 -0.00000 0.00001 2.44869 D42 -0.10132 0.00000 0.00001 0.00000 0.00001 -0.10130 D43 0.07858 0.00000 -0.00001 -0.00000 -0.00001 0.07857 D44 2.67211 0.00000 -0.00000 -0.00000 -0.00001 2.67211 D45 -2.39380 0.00000 -0.00001 -0.00000 -0.00001 -2.39381 D46 0.19974 0.00000 -0.00000 -0.00000 -0.00000 0.19973 D47 -2.89633 -0.00000 -0.00001 0.00000 -0.00000 -2.89633 D48 0.26216 -0.00000 -0.00000 0.00000 -0.00000 0.26215 D49 -0.27479 -0.00000 -0.00001 0.00000 -0.00000 -0.27479 D50 2.88369 0.00000 -0.00000 0.00000 -0.00000 2.88369 D51 2.28131 0.00000 -0.00001 0.00000 -0.00000 2.28131 D52 -0.84339 0.00000 -0.00000 0.00000 -0.00000 -0.84339 D53 0.05889 -0.00000 0.00001 -0.00000 0.00001 0.05890 D54 3.08812 -0.00000 0.00001 -0.00000 0.00000 3.08812 D55 -2.51433 -0.00000 0.00001 -0.00000 0.00001 -2.51433 D56 0.51490 0.00000 0.00001 -0.00000 0.00000 0.51490 D57 1.21944 -0.00000 0.00001 -0.00000 0.00001 1.21945 D58 -2.03451 0.00000 0.00001 -0.00000 0.00001 -2.03451 D59 -0.22433 0.00000 0.00000 -0.00000 0.00000 -0.22433 D60 -2.56578 0.00000 0.00000 -0.00000 0.00000 -2.56578 D61 2.28271 0.00000 -0.00000 0.00000 -0.00000 2.28270 D62 -0.05874 -0.00000 -0.00000 0.00000 -0.00000 -0.05874 D63 3.13203 0.00000 0.00000 -0.00000 0.00000 3.13203 D64 -0.20394 -0.00000 0.00000 -0.00000 0.00000 -0.20394 D65 -0.02665 0.00000 0.00000 -0.00000 -0.00000 -0.02665 D66 2.92057 -0.00000 -0.00000 0.00000 -0.00000 2.92057 D67 -2.83768 -0.00000 0.00000 0.00000 0.00000 -2.83768 D68 0.48450 0.00000 0.00000 -0.00000 0.00000 0.48450 D69 0.49456 0.00000 0.00000 -0.00000 0.00000 0.49456 D70 -2.46645 0.00000 0.00000 -0.00000 0.00000 -2.46644 D71 -0.25981 0.00000 -0.00000 0.00000 -0.00000 -0.25982 D72 2.68904 -0.00000 -0.00000 0.00000 -0.00000 2.68904 D73 2.77082 0.00000 -0.00000 -0.00000 -0.00000 2.77081 D74 -0.25483 -0.00000 -0.00000 0.00000 -0.00000 -0.25483 D75 -0.06916 0.00000 0.00005 0.00000 0.00005 -0.06911 D76 3.05651 0.00000 0.00004 0.00000 0.00005 3.05655 D77 1.26322 0.00000 0.00004 0.00000 0.00005 1.26326 D78 -1.89430 0.00000 0.00004 0.00000 0.00004 -1.89426 D79 -2.68468 0.00000 0.00004 0.00000 0.00005 -2.68463 D80 0.44099 0.00000 0.00004 0.00000 0.00004 0.44103 D81 0.00826 0.00000 -0.00000 0.00000 -0.00000 0.00826 D82 3.13970 0.00000 -0.00000 0.00000 -0.00000 3.13969 D83 -3.12139 0.00000 0.00000 -0.00000 0.00000 -3.12139 D84 0.01005 0.00000 0.00000 0.00000 0.00000 0.01005 D85 -2.95313 0.00000 0.00002 -0.00000 0.00002 -2.95311 D86 0.18893 0.00000 0.00002 -0.00000 0.00002 0.18895 D87 0.19904 0.00000 0.00002 -0.00000 0.00002 0.19906 D88 -2.94209 0.00000 0.00002 -0.00000 0.00002 -2.94207 D89 -3.13229 -0.00000 0.00000 -0.00000 0.00000 -3.13229 D90 0.02182 0.00000 0.00000 -0.00000 0.00000 0.02182 D91 0.00884 -0.00000 0.00000 0.00000 0.00000 0.00885 D92 -3.12024 0.00000 0.00000 0.00000 0.00000 -3.12023 D93 3.13425 -0.00000 -0.00000 0.00000 0.00000 3.13425 D94 -0.00632 0.00000 -0.00000 0.00000 -0.00000 -0.00632 D95 -0.00689 -0.00000 -0.00000 0.00000 -0.00000 -0.00689 D96 3.13573 0.00000 -0.00000 -0.00000 -0.00000 3.13573 D97 -0.00478 0.00000 -0.00000 -0.00000 -0.00000 -0.00478 D98 -3.14010 0.00000 0.00000 -0.00000 0.00000 -3.14010 D99 3.12451 -0.00000 -0.00000 -0.00000 -0.00000 3.12451 D100 -0.01082 -0.00000 -0.00000 -0.00000 -0.00000 -0.01082 D101 -0.00135 -0.00000 -0.00000 0.00000 0.00000 -0.00135 D102 -3.13954 -0.00000 -0.00000 0.00000 0.00000 -3.13954 D103 3.13399 -0.00000 -0.00000 -0.00000 -0.00000 3.13399 D104 -0.00420 -0.00000 -0.00000 0.00000 -0.00000 -0.00420 D105 0.00328 -0.00000 0.00000 0.00000 0.00000 0.00328 D106 -3.14003 -0.00000 0.00000 0.00000 0.00000 -3.14003 D107 3.14146 -0.00000 -0.00000 0.00000 -0.00000 3.14146 D108 -0.00185 -0.00000 -0.00000 0.00000 -0.00000 -0.00185 D109 0.00090 0.00000 0.00000 -0.00000 0.00000 0.00090 D110 3.14146 0.00000 0.00000 0.00000 0.00000 3.14146 D111 -3.13897 0.00000 0.00000 -0.00000 -0.00000 -3.13897 D112 0.00159 -0.00000 0.00000 0.00000 0.00000 0.00159 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000217 0.000006 NO RMS Displacement 0.000047 0.000004 NO Predicted change in Energy=-2.039922D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.698663 5.255601 7.297040 2 9 0 -1.098351 8.020891 3.889282 3 9 0 3.916399 9.708273 4.006334 4 8 0 3.114786 5.639112 4.848436 5 1 0 3.293419 5.419490 3.912392 6 7 0 5.245561 7.458527 0.932342 7 7 0 4.379157 6.034003 2.446602 8 7 0 4.970317 7.082080 3.068847 9 7 0 2.057554 7.509878 8.469820 10 7 0 -0.507740 9.397707 15.390460 11 6 0 4.568119 6.309405 1.168438 12 6 0 5.475829 7.918186 2.150787 13 6 0 4.955347 7.170355 4.518979 14 6 0 3.553392 6.928326 5.047691 15 6 0 2.441486 8.032682 4.942342 16 6 0 1.081359 7.560700 4.600118 17 6 0 0.136002 8.437696 4.212858 18 6 0 0.376386 9.857413 4.376411 19 6 0 1.664967 10.258641 4.339120 20 6 0 2.680466 9.398549 4.454192 21 6 0 3.101095 7.551021 6.299584 22 6 0 2.320478 6.882252 7.360417 23 6 0 1.044238 5.475803 8.866498 24 6 0 1.333883 6.725479 9.339875 25 6 0 0.939465 7.282816 10.648341 26 6 0 0.403392 6.470794 11.655538 27 6 0 0.027332 7.009769 12.875248 28 6 0 0.189731 8.380493 13.107027 29 6 0 0.730850 9.201251 12.111643 30 6 0 1.101368 8.651353 10.894481 31 6 0 -0.195999 8.943292 14.369950 32 1 0 4.204400 5.657430 0.387749 33 1 0 5.989664 8.831468 2.410297 34 1 0 0.851256 6.506420 4.679764 35 1 0 -0.454223 10.488473 4.687203 36 1 0 3.741239 8.326372 6.707728 37 1 0 0.481661 4.685460 9.341292 38 1 0 0.286166 5.404481 11.497230 39 1 0 -0.385529 6.374026 13.650075 40 1 0 0.857225 10.262461 12.293513 41 1 0 1.520962 9.280575 10.118821 42 1 0 5.341389 8.145037 4.803982 43 1 0 5.601838 6.391955 4.932253 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.204126 0.000000 3 F 5.964343 5.292323 0.000000 4 O 2.854496 4.933900 4.231997 0.000000 5 H 3.745123 5.104455 4.334812 0.977917 0.000000 6 N 7.612014 7.021749 4.034534 4.815212 4.104781 7 N 5.596223 6.002678 4.018354 2.742879 1.924837 8 N 5.649546 6.195418 2.981026 2.948236 2.507542 9 N 2.566316 5.585893 5.311398 4.210929 5.164033 10 N 9.355678 11.598343 12.217520 11.763673 12.728750 11 C 6.848652 6.514680 4.475567 4.012961 3.153742 12 C 6.916666 6.800938 3.013186 4.248060 3.756282 13 C 4.689338 6.145501 2.789847 2.416798 2.489072 14 C 3.361191 4.916739 2.990703 1.376282 1.906063 15 C 3.715989 3.693172 2.420554 2.488238 2.935193 16 C 3.601102 2.338417 3.605843 2.808735 3.154514 17 C 4.698917 1.342407 3.993547 4.136325 4.378256 18 C 5.608491 2.405194 3.562429 5.051308 5.331000 19 C 5.812129 3.584104 2.341495 4.868411 5.123606 20 C 5.119544 4.061591 1.350569 3.804921 4.062286 21 C 2.868917 4.864738 3.252299 2.400295 3.206104 22 C 1.742603 5.003366 4.667251 2.913138 3.869776 23 C 1.714631 5.986722 7.055800 4.523125 5.441062 24 C 2.542986 6.107603 6.634237 4.952255 5.916330 25 C 3.989636 7.098051 7.672107 6.408797 7.374693 26 C 4.706477 8.060569 9.018470 7.374279 8.331495 27 C 6.081682 9.112471 10.053080 8.708662 9.671045 28 C 6.767405 9.314253 9.923390 9.180166 10.146021 29 C 6.299620 8.505671 8.723578 8.433632 9.385957 30 C 4.982918 7.369468 7.515853 7.048554 7.999975 31 C 8.198467 10.559805 11.175936 10.608400 11.573839 32 H 7.360603 6.779811 5.439341 4.591875 3.648233 33 H 7.421575 7.285903 2.759447 4.939695 4.600829 34 H 3.022049 2.592190 4.483355 2.429864 2.781085 35 H 6.231301 2.672179 4.491618 6.023298 6.351357 36 H 3.734841 5.608795 3.039385 3.327278 4.057636 37 H 2.446451 6.583765 8.092457 5.294200 6.157738 38 H 4.433837 8.163539 9.370952 7.229288 8.159263 39 H 6.779069 9.924383 11.073641 9.500587 10.453146 40 H 7.123301 8.915157 8.851158 9.049924 9.981613 41 H 4.918785 6.874210 6.579023 6.601325 7.521260 42 H 5.275759 6.505562 2.260651 3.352522 3.523879 43 H 4.703009 6.973790 3.833535 2.599851 2.704553 6 7 8 9 10 6 N 0.000000 7 N 2.252311 0.000000 8 N 2.186807 1.354668 0.000000 9 N 8.184107 6.621722 6.151237 0.000000 10 N 15.681138 14.238671 13.681864 7.618392 0.000000 11 C 1.354677 1.321081 2.090537 7.813722 15.413237 12 C 1.322467 2.200077 1.340690 7.195937 14.604145 13 C 3.609881 2.432702 1.452894 4.911377 12.369136 14 C 4.481143 2.871823 2.438676 3.779775 11.382597 15 C 4.926722 3.738717 3.287646 3.586619 10.941865 16 C 5.550099 4.224205 4.206883 3.991258 11.060349 17 C 6.150459 5.186691 5.149471 4.761821 11.237207 18 C 6.428463 5.862151 5.524166 5.009317 11.059037 19 C 5.680443 5.366192 4.757045 4.977199 11.295751 20 C 4.769363 4.270379 3.539580 4.481112 11.391515 21 C 5.780535 4.333620 3.761856 2.408442 9.953792 22 C 7.085786 5.394745 5.047688 1.301468 8.877383 23 C 9.194191 7.255918 7.183800 2.306864 7.768658 24 C 9.301892 7.567632 7.257865 1.376944 6.866000 25 C 10.628921 8.981066 8.587013 2.459193 5.390256 26 C 11.807165 10.040020 9.744832 3.736943 4.831834 27 C 13.040871 11.342274 10.981978 4.876444 3.509251 28 C 13.214931 11.691962 11.193969 5.074488 2.595237 29 C 12.181809 10.805305 10.209609 4.228919 3.510463 30 C 10.855478 9.431919 8.869720 2.845389 4.833229 31 C 14.573415 13.098178 12.564628 6.476474 1.159791 32 H 2.150476 2.100290 3.131221 8.565067 16.164012 33 H 2.150119 3.228136 2.129111 7.343426 14.526580 34 H 5.853170 4.201937 4.460169 4.102025 11.177004 35 H 7.467737 6.944362 6.606680 5.430400 10.758827 36 H 6.030856 4.880481 4.037369 2.570297 9.725812 37 H 10.054606 8.034041 8.076843 3.349663 7.731534 38 H 11.850383 9.953027 9.787403 4.090932 5.633239 39 H 13.950844 12.179313 11.880607 5.838994 3.490920 40 H 12.497830 11.280316 10.588995 4.861907 3.493138 41 H 10.078884 8.807523 8.150679 2.478408 5.649737 42 H 3.933202 3.307506 2.068397 4.962395 12.159565 43 H 4.154973 2.793124 2.085035 5.130895 12.479407 11 12 13 14 15 11 C 0.000000 12 C 2.092158 0.000000 13 C 3.480992 2.537418 0.000000 14 C 4.057257 3.614919 1.517758 0.000000 15 C 4.662038 4.124697 2.691159 1.570680 0.000000 16 C 5.049719 5.043648 3.894450 2.590592 1.479808 17 C 5.782886 5.747676 4.992589 3.828015 2.451823 18 C 6.360038 5.892226 5.311073 4.373047 2.813283 19 C 5.837635 4.978876 4.516244 3.893485 2.433465 20 C 4.888990 3.912954 3.184985 2.686306 1.470031 21 C 5.479272 4.794444 2.598790 1.469544 1.584041 22 C 6.612159 6.178159 3.885782 2.621241 2.680527 23 C 8.507218 8.408627 6.088448 4.794681 4.887631 24 C 8.798055 8.382199 6.045986 4.836343 4.719519 25 C 10.197216 9.653534 7.328644 6.190764 5.947839 26 C 11.284957 10.870366 8.493535 7.334540 7.187512 27 C 12.576115 12.063392 9.702492 8.585476 8.354969 28 C 12.883695 12.173569 9.895964 8.853017 8.476642 29 C 11.951616 11.107643 8.922973 7.939291 7.462621 30 C 10.587681 9.804368 7.595626 6.570099 6.132425 31 C 14.279850 13.510309 11.257055 10.248051 9.831854 32 H 1.080203 3.136216 4.463174 4.873812 5.430838 33 H 3.150208 1.079563 2.876743 4.063646 4.431577 34 H 5.116961 5.456692 4.160555 2.759513 2.219742 35 H 7.420932 6.943004 6.348358 5.372669 3.805408 36 H 5.952782 4.892968 2.757001 2.178426 2.211832 37 H 9.280726 9.332503 7.031591 5.735939 5.864775 38 H 11.217751 10.982137 8.579950 7.388737 7.383726 39 H 13.428852 12.998984 10.608299 9.477519 9.304181 40 H 12.375972 11.388680 9.316603 8.419484 7.843566 41 H 9.910720 8.999259 6.899729 5.948127 5.403753 42 H 4.145440 2.666267 1.086398 2.176399 2.905375 43 H 3.904061 3.175187 1.093001 2.120648 3.560886 16 17 18 19 20 16 C 0.000000 17 C 1.346399 0.000000 18 C 2.412866 1.449183 0.000000 19 C 2.772653 2.381074 1.350117 0.000000 20 C 2.440517 2.730527 2.350616 1.335754 0.000000 21 C 2.639624 3.732612 4.054883 3.638281 2.644949 22 C 3.100800 4.135030 4.640622 4.577984 3.861021 23 C 4.748703 5.590534 6.309154 6.614983 6.126469 24 C 4.819405 5.536507 5.946578 6.131917 5.729614 25 C 6.056266 6.587468 6.803140 7.013427 6.773100 26 C 7.171227 7.702837 8.028426 8.334827 8.100382 27 C 8.360161 8.779966 8.970015 9.279144 9.146561 28 C 8.592705 8.894516 8.856625 9.087352 9.061554 29 C 7.696575 7.957868 7.771101 7.899542 7.904206 30 C 6.388187 6.754382 6.668240 6.773019 6.673018 31 C 9.949514 10.175087 10.051571 10.286443 10.334581 32 H 5.578519 6.238044 6.942836 6.575195 5.731867 33 H 5.522828 6.137560 6.035484 4.945724 3.930634 34 H 1.082034 2.111733 3.398041 3.854520 3.429475 35 H 3.307181 2.186105 1.088457 2.159849 3.326936 36 H 3.478971 4.385715 4.370511 3.695250 2.711683 37 H 5.577220 6.363929 7.170093 7.581708 7.136645 38 H 7.269923 7.892086 8.398977 8.757997 8.443319 39 H 9.244549 9.674286 9.935560 10.295080 10.154424 40 H 8.157088 8.315463 7.942026 7.995301 8.094783 41 H 5.797181 6.124456 5.883713 5.863642 5.783285 42 H 4.304750 5.247011 5.269375 4.266087 2.962120 43 H 4.680920 5.880301 6.294737 5.549957 4.219308 21 22 23 24 25 21 C 0.000000 22 C 1.477153 0.000000 23 C 3.889246 2.423874 0.000000 24 C 3.612191 2.217251 1.367359 0.000000 25 C 4.863770 3.588606 2.539929 1.475897 0.000000 26 C 6.093499 4.721502 3.029758 2.508580 1.400429 27 C 7.278759 5.973955 4.411035 3.779783 2.421913 28 C 7.450191 6.309385 5.210518 4.270783 2.795020 29 C 6.490096 5.520762 4.950569 3.765075 2.421810 30 C 5.130567 4.135886 3.768302 2.485931 1.399889 31 C 8.828367 7.727490 6.621908 5.706215 4.230465 32 H 6.304979 7.325807 9.050347 9.461561 10.889509 33 H 5.010981 6.462667 8.797742 8.609909 9.786123 34 H 2.962563 3.079897 4.316035 4.690154 6.019508 35 H 4.885558 5.277297 6.696174 6.245382 6.910409 36 H 1.085143 2.128391 4.478822 3.909785 4.946450 37 H 4.932024 3.482960 1.080076 2.210874 2.943505 38 H 6.288639 4.841018 2.738706 2.738052 2.162304 39 H 8.220194 6.865899 5.072834 4.653786 3.404691 40 H 6.950831 6.156489 5.889950 4.632648 3.404650 41 H 4.480485 3.741654 4.033841 2.677736 2.146991 42 H 2.758369 4.154021 6.488016 6.216878 7.367285 43 H 3.076808 4.111410 6.090101 6.144413 7.430008 26 27 28 29 30 26 C 0.000000 27 C 1.385499 0.000000 28 C 2.408199 1.399635 0.000000 29 C 2.787589 2.425000 1.399015 0.000000 30 C 2.412719 2.787793 2.408279 1.386057 0.000000 31 C 3.720289 2.454083 1.435446 2.454699 3.721193 32 H 11.919408 13.236856 13.612960 12.730824 11.357103 33 H 11.056840 12.181265 12.176315 11.041194 9.793327 34 H 6.990227 8.252162 8.658437 7.906291 6.579210 35 H 8.089187 8.909397 8.703545 7.627820 6.657715 36 H 6.250217 7.318802 7.318960 6.247411 4.960185 37 H 2.923915 4.254136 5.283867 5.303707 4.304038 38 H 1.084356 2.131403 3.384877 3.871783 3.401476 39 H 2.147077 1.083965 2.156788 3.406799 3.871741 40 H 3.871656 3.406927 2.156191 1.084074 2.147689 41 H 3.391951 3.871096 3.392890 2.145205 1.083341 42 H 8.609920 9.730025 9.774230 8.704858 7.438300 43 H 8.498977 9.723579 10.003605 9.119336 7.804311 31 32 33 34 35 31 C 0.000000 32 H 15.022062 0.000000 33 H 13.465075 4.165620 0.000000 34 H 10.046631 5.512327 6.079438 0.000000 35 H 9.808662 7.970386 7.032328 4.190594 0.000000 36 H 8.636671 6.876038 4.876315 3.972010 5.134111 37 H 6.623878 9.745227 9.775796 5.018201 7.497425 38 H 4.583469 11.782916 11.262615 6.929029 8.530628 39 H 2.674934 14.052410 13.153506 9.056139 9.862376 40 H 2.676020 13.196860 11.227984 8.489821 7.721848 41 H 4.597153 10.724821 8.921454 6.142295 5.904476 42 H 11.081860 5.194617 2.573165 4.781400 6.252555 43 H 11.366370 4.810912 3.530141 4.758663 7.315557 36 37 38 39 40 36 H 0.000000 37 H 5.551284 0.000000 38 H 6.588953 2.281069 0.000000 39 H 8.308914 4.708384 2.454778 0.000000 40 H 6.577763 6.321361 4.955820 4.301701 0.000000 41 H 4.180394 4.774912 4.295211 4.955047 2.476678 42 H 2.493514 7.494853 8.824143 10.685852 8.982443 43 H 3.218091 6.969072 8.504728 10.575883 9.574984 41 42 43 41 H 0.000000 42 H 6.643239 0.000000 43 H 7.204038 1.776959 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3249921 0.0642613 0.0618947 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.0087173159 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2862.9745962386 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Lowest energy guess from the checkpoint file: "/tmp/Gau-94797.chk" B after Tr= 0.000014 -0.000008 0.000006 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. 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= 36561243. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2112. Iteration 1 A*A^-1 deviation from orthogonality is 2.54D-15 for 1279 226. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2112. Iteration 1 A^-1*A deviation from orthogonality is 1.75D-15 for 2504 2431. Error on total polarization charges = 0.00838 SCF Done: E(RwB97XD) = -1754.31092692 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 0.000001429 -0.000000191 0.000000017 2 9 -0.000000208 -0.000002464 -0.000000208 3 9 -0.000001306 0.000001126 0.000000054 4 8 0.000001450 0.000000521 0.000000150 5 1 0.000001638 0.000000607 0.000000158 6 7 0.000000369 0.000001822 0.000000156 7 7 0.000001255 0.000001271 0.000000198 8 7 0.000000557 0.000001733 0.000000139 9 7 0.000000176 -0.000000037 0.000000059 10 7 -0.000001599 -0.000001370 -0.000000061 11 6 0.000001193 0.000001390 0.000000171 12 6 -0.000000107 0.000002102 0.000000070 13 6 0.000000371 0.000001800 0.000000139 14 6 0.000000652 0.000000968 0.000000193 15 6 -0.000000383 0.000000019 -0.000000016 16 6 0.000000144 -0.000000866 0.000000001 17 6 -0.000000346 -0.000001560 -0.000000158 18 6 -0.000001524 -0.000001406 -0.000000233 19 6 -0.000001733 -0.000000452 -0.000000188 20 6 -0.000001182 0.000000109 -0.000000070 21 6 0.000000015 0.000000651 0.000000041 22 6 0.000000513 0.000000094 0.000000014 23 6 0.000001394 -0.000000723 0.000000069 24 6 0.000000482 -0.000000448 -0.000000002 25 6 0.000000067 -0.000000656 -0.000000045 26 6 0.000000446 -0.000000980 0.000000015 27 6 0.000000157 -0.000000972 -0.000000002 28 6 -0.000000833 -0.000000958 0.000000046 29 6 -0.000001377 -0.000000835 0.000000032 30 6 -0.000000837 -0.000000474 -0.000000035 31 6 -0.000001166 -0.000001437 -0.000000657 32 1 0.000001638 0.000001061 0.000000207 33 1 -0.000000683 0.000002419 0.000000100 34 1 0.000000854 -0.000001001 0.000000015 35 1 -0.000001931 -0.000001930 -0.000000320 36 1 -0.000000594 0.000001157 -0.000000006 37 1 0.000001913 -0.000001041 0.000000082 38 1 0.000001272 -0.000001058 0.000000007 39 1 0.000000548 -0.000001406 -0.000000097 40 1 -0.000002037 -0.000000665 -0.000000211 41 1 -0.000001297 -0.000000278 -0.000000132 42 1 -0.000000286 0.000002081 0.000000119 43 1 0.000000901 0.000002277 0.000000187 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002464 RMS 0.000000962 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 0.000000103 Search for a local minimum. Step number 184 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 184 DE= -1.59D-11 DEPred=-2.04D-11 R= 7.80D-01 Trust test= 7.80D-01 RLast= 1.30D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 ITU= -1 -1 0 0 -1 0 0 0 -1 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 ITU= 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 ITU= -1 0 -1 -1 0 -1 -1 0 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 ITU= 0 0 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 -1 -1 0 0 0 -1 -1 Eigenvalues --- 0.00221 0.00268 0.00364 0.00982 0.01164 Eigenvalues --- 0.01276 0.01558 0.01590 0.01688 0.01818 Eigenvalues --- 0.01867 0.01975 0.01990 0.02057 0.02102 Eigenvalues --- 0.02117 0.02144 0.02158 0.02165 0.02198 Eigenvalues --- 0.02212 0.02226 0.02257 0.02274 0.02391 Eigenvalues --- 0.02466 0.02530 0.02553 0.02601 0.02808 Eigenvalues --- 0.03241 0.03550 0.05079 0.05411 0.05500 Eigenvalues --- 0.05827 0.06322 0.06630 0.07126 0.07309 Eigenvalues --- 0.07927 0.08263 0.09242 0.10426 0.12347 Eigenvalues --- 0.13162 0.15153 0.15855 0.15914 0.15969 Eigenvalues --- 0.15994 0.16002 0.16010 0.16038 0.16131 Eigenvalues --- 0.16734 0.17801 0.19288 0.20636 0.20838 Eigenvalues --- 0.22017 0.22683 0.22863 0.22987 0.23846 Eigenvalues --- 0.24036 0.24290 0.24661 0.24779 0.25018 Eigenvalues --- 0.25125 0.25535 0.25858 0.26033 0.28261 Eigenvalues --- 0.29539 0.30095 0.30459 0.30981 0.32474 Eigenvalues --- 0.33237 0.34041 0.34414 0.34843 0.35014 Eigenvalues --- 0.35158 0.35204 0.35291 0.35391 0.35418 Eigenvalues --- 0.35447 0.35474 0.35625 0.35705 0.35792 Eigenvalues --- 0.36005 0.36223 0.36906 0.40672 0.42211 Eigenvalues --- 0.42425 0.42616 0.44231 0.45842 0.46643 Eigenvalues --- 0.46832 0.47933 0.48364 0.49100 0.50498 Eigenvalues --- 0.51287 0.51421 0.52036 0.52742 0.53523 Eigenvalues --- 0.55032 0.56215 0.56862 0.58200 0.61259 Eigenvalues --- 0.64732 0.68179 1.28582 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 184 183 182 181 180 179 178 177 176 175 RFO step: Lambda=-3.20029198D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.23455 0.76545 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003861 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29304 -0.00000 -0.00000 0.00000 -0.00000 3.29304 R2 3.24018 0.00000 -0.00000 0.00000 0.00000 3.24018 R3 2.53678 0.00000 -0.00000 0.00000 0.00000 2.53678 R4 2.55221 0.00000 -0.00000 0.00000 0.00000 2.55221 R5 1.84800 0.00000 -0.00000 0.00000 0.00000 1.84800 R6 2.60080 0.00000 0.00000 -0.00000 0.00000 2.60080 R7 2.55997 -0.00000 -0.00000 -0.00000 -0.00000 2.55997 R8 2.49910 -0.00000 -0.00000 0.00000 -0.00000 2.49910 R9 2.55995 -0.00000 0.00000 0.00000 0.00000 2.55995 R10 2.49648 0.00000 0.00000 -0.00000 0.00000 2.49648 R11 2.53354 0.00000 0.00000 0.00000 0.00000 2.53354 R12 2.74557 0.00000 -0.00000 0.00000 -0.00000 2.74557 R13 2.45942 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-0.00000 -0.00000 -0.00000 0.02182 D91 0.00885 -0.00000 -0.00000 -0.00000 -0.00000 0.00884 D92 -3.12023 -0.00000 -0.00000 0.00000 -0.00000 -3.12024 D93 3.13425 0.00000 -0.00000 0.00000 0.00000 3.13425 D94 -0.00632 0.00000 0.00000 0.00000 0.00000 -0.00632 D95 -0.00689 0.00000 0.00000 -0.00000 0.00000 -0.00689 D96 3.13573 -0.00000 0.00000 0.00000 0.00000 3.13573 D97 -0.00478 -0.00000 0.00000 0.00000 0.00000 -0.00478 D98 -3.14010 0.00000 -0.00000 0.00000 0.00000 -3.14010 D99 3.12451 -0.00000 0.00000 -0.00000 0.00000 3.12451 D100 -0.01082 -0.00000 0.00000 -0.00000 0.00000 -0.01082 D101 -0.00135 0.00000 -0.00000 -0.00000 -0.00000 -0.00135 D102 -3.13954 0.00000 -0.00000 0.00000 -0.00000 -3.13954 D103 3.13399 0.00000 0.00000 -0.00000 0.00000 3.13399 D104 -0.00420 0.00000 0.00000 -0.00000 0.00000 -0.00420 D105 0.00328 -0.00000 -0.00000 -0.00000 -0.00000 0.00328 D106 -3.14003 0.00000 -0.00000 -0.00000 -0.00000 -3.14003 D107 3.14146 -0.00000 0.00000 -0.00000 -0.00000 3.14146 D108 -0.00185 -0.00000 0.00000 -0.00000 -0.00000 -0.00185 D109 0.00090 -0.00000 -0.00000 0.00000 0.00000 0.00090 D110 3.14146 0.00000 -0.00000 0.00000 -0.00000 3.14146 D111 -3.13897 -0.00000 0.00000 0.00000 0.00000 -3.13897 D112 0.00159 0.00000 -0.00000 0.00000 -0.00000 0.00159 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000186 0.000006 NO RMS Displacement 0.000039 0.000004 NO Predicted change in Energy=-9.463931D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.698613 5.255623 7.297026 2 9 0 -1.098344 8.020851 3.889194 3 9 0 3.916391 9.708282 4.006352 4 8 0 3.114788 5.639116 4.848448 5 1 0 3.293430 5.419489 3.912406 6 7 0 5.245576 7.458534 0.932362 7 7 0 4.379179 6.034005 2.446620 8 7 0 4.970326 7.082089 3.068867 9 7 0 2.057540 7.509884 8.469823 10 7 0 -0.507671 9.397687 15.390501 11 6 0 4.568144 6.309406 1.168458 12 6 0 5.475834 7.918198 2.150807 13 6 0 4.955343 7.170367 4.518999 14 6 0 3.553385 6.928335 5.047699 15 6 0 2.441470 8.032682 4.942328 16 6 0 1.081354 7.560686 4.600081 17 6 0 0.135999 8.437670 4.212793 18 6 0 0.376366 9.857391 4.376338 19 6 0 1.664944 10.258631 4.339073 20 6 0 2.680448 9.398547 4.454176 21 6 0 3.101066 7.551035 6.299581 22 6 0 2.320449 6.882265 7.360413 23 6 0 1.044200 5.475819 8.866490 24 6 0 1.333864 6.725488 9.339876 25 6 0 0.939464 7.282819 10.648350 26 6 0 0.403370 6.470799 11.655538 27 6 0 0.027328 7.009767 12.875256 28 6 0 0.189766 8.380484 13.107053 29 6 0 0.730906 9.201239 12.111678 30 6 0 1.101406 8.651348 10.894508 31 6 0 -0.195945 8.943277 14.369984 32 1 0 4.204436 5.657426 0.387768 33 1 0 5.989659 8.831485 2.410319 34 1 0 0.851258 6.506404 4.679733 35 1 0 -0.454255 10.488446 4.687105 36 1 0 3.741198 8.326395 6.707726 37 1 0 0.481617 4.685479 9.341281 38 1 0 0.286112 5.404491 11.497216 39 1 0 -0.385549 6.374026 13.650075 40 1 0 0.857311 10.262444 12.293562 41 1 0 1.521015 9.280569 10.118856 42 1 0 5.341380 8.145051 4.804003 43 1 0 5.601832 6.391970 4.932279 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.204111 0.000000 3 F 5.964332 5.292326 0.000000 4 O 2.854498 4.933894 4.231998 0.000000 5 H 3.745123 5.104439 4.334818 0.977917 0.000000 6 N 7.612012 7.021707 4.034540 4.815212 4.104782 7 N 5.596227 6.002652 4.018364 2.742881 1.924840 8 N 5.649550 6.195398 2.981031 2.948237 2.507543 9 N 2.566316 5.585951 5.311389 4.210927 5.164032 10 N 9.355678 11.598475 12.217514 11.763671 12.728750 11 C 6.848652 6.514641 4.475576 4.012962 3.153744 12 C 6.916667 6.800907 3.013189 4.248060 3.756283 13 C 4.689347 6.145494 2.789846 2.416797 2.489072 14 C 3.361193 4.916737 2.990700 1.376282 1.906063 15 C 3.715979 3.693171 2.420554 2.488238 2.935191 16 C 3.601088 2.338417 3.605846 2.808731 3.154505 17 C 4.698903 1.342407 3.993550 4.136321 4.378244 18 C 5.608478 2.405193 3.562429 5.051305 5.330991 19 C 5.812118 3.584105 2.341495 4.868411 5.123602 20 C 5.119534 4.061590 1.350569 3.804921 4.062285 21 C 2.868918 4.864744 3.252287 2.400294 3.206102 22 C 1.742603 5.003387 4.667240 2.913137 3.869775 23 C 1.714631 5.986748 7.055790 4.523126 5.441062 24 C 2.542986 6.107662 6.634228 4.952254 5.916330 25 C 3.989637 7.098136 7.672099 6.408795 7.374692 26 C 4.706477 8.060639 9.018462 7.374277 8.331493 27 C 6.081683 9.112559 10.053072 8.708659 9.671044 28 C 6.767406 9.314370 9.923384 9.180164 10.146021 29 C 6.299620 8.505804 8.723573 8.433631 9.385958 30 C 4.982919 7.369589 7.515847 7.048553 7.999977 31 C 8.198468 10.559932 11.175931 10.608397 11.573839 32 H 7.360601 6.779767 5.439352 4.591877 3.648235 33 H 7.421576 7.285876 2.759444 4.939694 4.600830 34 H 3.022034 2.592189 4.483359 2.429861 2.781076 35 H 6.231289 2.672178 4.491618 6.023296 6.351348 36 H 3.734846 5.608801 3.039363 3.327277 4.057636 37 H 2.446451 6.583786 8.092447 5.294201 6.157739 38 H 4.433837 8.163580 9.370944 7.229286 8.159260 39 H 6.779070 9.924460 11.073634 9.500584 10.453144 40 H 7.123301 8.915308 8.851154 9.049922 9.981616 41 H 4.918785 6.874344 6.579017 6.601325 7.521263 42 H 5.275767 6.505562 2.260648 3.352521 3.523880 43 H 4.703024 6.973782 3.833534 2.599847 2.704548 6 7 8 9 10 6 N 0.000000 7 N 2.252311 0.000000 8 N 2.186807 1.354668 0.000000 9 N 8.184102 6.621722 6.151233 0.000000 10 N 15.681133 14.238669 13.681853 7.618391 0.000000 11 C 1.354677 1.321081 2.090537 7.813720 15.413238 12 C 1.322467 2.200077 1.340690 7.195930 14.604133 13 C 3.609881 2.432702 1.452894 4.911369 12.369116 14 C 4.481140 2.871823 2.438675 3.779774 11.382594 15 C 4.926711 3.738714 3.287642 3.586634 10.941892 16 C 5.550076 4.224192 4.206873 3.991293 11.060413 17 C 6.150424 5.186670 5.149455 4.761871 11.237309 18 C 6.428428 5.862133 5.524151 5.009367 11.059143 19 C 5.680417 5.366182 4.757036 4.977232 11.295820 20 C 4.769350 4.270376 3.539576 4.481126 11.391546 21 C 5.780529 4.333620 3.761856 2.408442 9.953790 22 C 7.085781 5.394745 5.047687 1.301468 8.877383 23 C 9.194189 7.255920 7.183801 2.306864 7.768659 24 C 9.301889 7.567633 7.257863 1.376944 6.866001 25 C 10.628918 8.981066 8.587008 2.459193 5.390256 26 C 11.807162 10.040020 9.744828 3.736945 4.831834 27 C 13.040867 11.342273 10.981973 4.876445 3.509251 28 C 13.214927 11.691962 11.193961 5.074487 2.595237 29 C 12.181805 10.805305 10.209599 4.228918 3.510462 30 C 10.855474 9.431919 8.869711 2.845387 4.833229 31 C 14.573411 13.098177 12.564618 6.476474 1.159791 32 H 2.150476 2.100290 3.131220 8.565067 16.164019 33 H 2.150119 3.228136 2.129111 7.343418 14.526562 34 H 5.853150 4.201926 4.460159 4.102058 11.177064 35 H 7.467699 6.944343 6.606666 5.430460 10.758964 36 H 6.030851 4.880481 4.037369 2.570288 9.725797 37 H 10.054604 8.034044 8.076845 3.349663 7.731537 38 H 11.850380 9.953028 9.787403 4.090934 5.633239 39 H 13.950841 12.179312 11.880603 5.838996 3.490920 40 H 12.497826 11.280315 10.588983 4.861904 3.493138 41 H 10.078880 8.807523 8.150669 2.478404 5.649737 42 H 3.933203 3.307506 2.068397 4.962387 12.159541 43 H 4.154975 2.793120 2.085035 5.130883 12.479374 11 12 13 14 15 11 C 0.000000 12 C 2.092157 0.000000 13 C 3.480992 2.537418 0.000000 14 C 4.057255 3.614916 1.517758 0.000000 15 C 4.662029 4.124688 2.691161 1.570681 0.000000 16 C 5.049698 5.043631 3.894447 2.590592 1.479807 17 C 5.782854 5.747649 4.992584 3.828014 2.451823 18 C 6.360008 5.892200 5.311071 4.373047 2.813283 19 C 5.837615 4.978856 4.516245 3.893486 2.433467 20 C 4.888981 3.912943 3.184986 2.686306 1.470031 21 C 5.479269 4.794440 2.598793 1.469543 1.584042 22 C 6.612157 6.178155 3.885782 2.621241 2.680530 23 C 8.507218 8.408626 6.088449 4.794682 4.887633 24 C 8.798055 8.382194 6.045980 4.836342 4.719531 25 C 10.197216 9.653527 7.328634 6.190762 5.947857 26 C 11.284956 10.870361 8.493529 7.334540 7.187525 27 C 12.576114 12.063385 9.702482 8.585474 8.354986 28 C 12.883696 12.173559 9.895948 8.853014 8.476667 29 C 11.951618 11.107631 8.922953 7.939288 7.462650 30 C 10.587683 9.804358 7.595608 6.570096 6.132453 31 C 14.279851 13.510298 11.257037 10.248048 9.831879 32 H 1.080203 3.136216 4.463174 4.873810 5.430829 33 H 3.150208 1.079563 2.876744 4.063642 4.431569 34 H 5.116943 5.456677 4.160552 2.759513 2.219742 35 H 7.420900 6.942977 6.348359 5.372671 3.805409 36 H 5.952779 4.892964 2.757005 2.178426 2.211830 37 H 9.280727 9.332502 7.031593 5.735940 5.864775 38 H 11.217750 10.982135 8.579950 7.388737 7.383733 39 H 13.428851 12.998978 10.608291 9.477518 9.304195 40 H 12.375975 11.388666 9.316579 8.419480 7.843599 41 H 9.910723 8.999246 6.899707 5.948123 5.403786 42 H 4.145440 2.666268 1.086398 2.176399 2.905381 43 H 3.904060 3.175190 1.093001 2.120648 3.560888 16 17 18 19 20 16 C 0.000000 17 C 1.346399 0.000000 18 C 2.412866 1.449182 0.000000 19 C 2.772655 2.381075 1.350117 0.000000 20 C 2.440517 2.730526 2.350615 1.335755 0.000000 21 C 2.639627 3.732618 4.054890 3.638285 2.644947 22 C 3.100813 4.135048 4.640640 4.577994 3.861022 23 C 4.748714 5.590553 6.309171 6.614992 6.126469 24 C 4.819436 5.536554 5.946623 6.131945 5.729625 25 C 6.056310 6.587536 6.803208 7.013470 6.773118 26 C 7.171261 7.702891 8.028480 8.334861 8.100396 27 C 8.360203 8.780034 8.970084 9.279188 9.146579 28 C 8.592762 8.894607 8.856719 9.087413 9.061580 29 C 7.696643 7.957974 7.771211 7.899614 7.904238 30 C 6.388251 6.754480 6.668341 6.773085 6.673048 31 C 9.949576 10.175184 10.051672 10.286509 10.334610 32 H 5.578497 6.238009 6.942803 6.575174 5.731858 33 H 5.522812 6.137535 6.035460 4.945704 3.930622 34 H 1.082034 2.111733 3.398041 3.854522 3.429475 35 H 3.307181 2.186104 1.088457 2.159849 3.326935 36 H 3.478973 4.385720 4.370517 3.695252 2.711677 37 H 5.577228 6.363945 7.170106 7.581714 7.136643 38 H 7.269941 7.892118 8.399010 8.758017 8.443325 39 H 9.244585 9.674345 9.935620 10.295118 10.154439 40 H 8.157165 8.315584 7.942155 7.995386 8.094821 41 H 5.797255 6.124568 5.883830 5.863720 5.783321 42 H 4.304752 5.247013 5.269380 4.266094 2.962126 43 H 4.680916 5.880297 6.294737 5.549959 4.219310 21 22 23 24 25 21 C 0.000000 22 C 1.477153 0.000000 23 C 3.889247 2.423875 0.000000 24 C 3.612191 2.217251 1.367359 0.000000 25 C 4.863769 3.588606 2.539929 1.475897 0.000000 26 C 6.093500 4.721503 3.029758 2.508580 1.400429 27 C 7.278759 5.973956 4.411035 3.779784 2.421913 28 C 7.450190 6.309385 5.210519 4.270784 2.795020 29 C 6.490093 5.520761 4.950571 3.765075 2.421810 30 C 5.130564 4.135885 3.768303 2.485931 1.399889 31 C 8.828365 7.727490 6.621908 5.706215 4.230465 32 H 6.304975 7.325805 9.050348 9.461563 10.889512 33 H 5.010977 6.462662 8.797739 8.609902 9.786113 34 H 2.962567 3.079910 4.316048 4.690186 6.019551 35 H 4.885568 5.277319 6.696197 6.245438 6.910495 36 H 1.085143 2.128389 4.478822 3.909779 4.946441 37 H 4.932025 3.482960 1.080076 2.210875 2.943506 38 H 6.288642 4.841020 2.738705 2.738053 2.162304 39 H 8.220195 6.865900 5.072834 4.653786 3.404691 40 H 6.950826 6.156488 5.889951 4.632648 3.404650 41 H 4.480481 3.741652 4.033843 2.677736 2.146991 42 H 2.758372 4.154021 6.488017 6.216871 7.367272 43 H 3.076813 4.111411 6.090104 6.144403 7.429990 26 27 28 29 30 26 C 0.000000 27 C 1.385499 0.000000 28 C 2.408199 1.399635 0.000000 29 C 2.787589 2.425000 1.399015 0.000000 30 C 2.412719 2.787793 2.408279 1.386057 0.000000 31 C 3.720289 2.454083 1.435446 2.454699 3.721193 32 H 11.919409 13.236858 13.612965 12.730832 11.357110 33 H 11.056833 12.181255 12.176300 11.041176 9.793311 34 H 6.990260 8.252202 8.658491 7.906354 6.579270 35 H 8.089256 8.909486 8.703665 7.627961 6.657843 36 H 6.250214 7.318795 7.318947 6.247392 4.960166 37 H 2.923914 4.254136 5.283869 5.303710 4.304041 38 H 1.084356 2.131403 3.384877 3.871783 3.401476 39 H 2.147077 1.083965 2.156788 3.406799 3.871741 40 H 3.871655 3.406926 2.156191 1.084074 2.147689 41 H 3.391951 3.871096 3.392890 2.145205 1.083341 42 H 8.609913 9.730013 9.774211 8.704833 7.438278 43 H 8.498966 9.723562 10.003578 9.119303 7.804281 31 32 33 34 35 31 C 0.000000 32 H 15.022068 0.000000 33 H 13.465058 4.165620 0.000000 34 H 10.046689 5.512307 6.079425 0.000000 35 H 9.808793 7.970348 7.032304 4.190593 0.000000 36 H 8.636657 6.876035 4.876311 3.972012 5.134121 37 H 6.623880 9.745228 9.775794 5.018211 7.497442 38 H 4.583469 11.782914 11.262612 6.929046 8.530671 39 H 2.674934 14.052411 13.153498 9.056173 9.862455 40 H 2.676019 13.196870 11.227962 8.489892 7.722012 41 H 4.597153 10.724830 8.921435 6.142363 5.904623 42 H 11.081838 5.194617 2.573166 4.781402 6.252563 43 H 11.366339 4.810910 3.530146 4.758659 7.315560 36 37 38 39 40 36 H 0.000000 37 H 5.551284 0.000000 38 H 6.588957 2.281064 0.000000 39 H 8.308911 4.708383 2.454777 0.000000 40 H 6.577739 6.321365 4.955819 4.301701 0.000000 41 H 4.180367 4.774916 4.295211 4.955047 2.476677 42 H 2.493518 7.494854 8.824143 10.685843 8.982412 43 H 3.218101 6.969076 8.504727 10.575870 9.574943 41 42 43 41 H 0.000000 42 H 6.643211 0.000000 43 H 7.204002 1.776959 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3249907 0.0642610 0.0618947 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.0077348730 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2862.9736138149 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ 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-94797.chk" B after Tr= -0.000012 0.000003 -0.000003 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36561243. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1807. Iteration 1 A*A^-1 deviation from orthogonality is 2.78D-15 for 1226 241. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 739. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 3254 1226. Error on total polarization charges = 0.00838 SCF Done: E(RwB97XD) = -1754.31092692 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 0.000001591 -0.000000370 0.000000105 2 9 -0.000000087 -0.000002415 -0.000000143 3 9 -0.000001395 0.000001007 -0.000000056 4 8 0.000001508 0.000000530 0.000000070 5 1 0.000001631 0.000000636 0.000000236 6 7 0.000000432 0.000001824 0.000000066 7 7 0.000001228 0.000001391 0.000000193 8 7 0.000000528 0.000001694 0.000000165 9 7 -0.000000042 0.000000061 0.000000064 10 7 -0.000001638 -0.000001387 -0.000000186 11 6 0.000001095 0.000001314 0.000000229 12 6 -0.000000106 0.000002074 0.000000178 13 6 0.000000438 0.000001850 0.000000121 14 6 0.000000429 0.000000710 0.000000038 15 6 0.000000059 0.000000224 -0.000000037 16 6 0.000000006 -0.000000886 -0.000000039 17 6 -0.000000675 -0.000001595 -0.000000145 18 6 -0.000001356 -0.000001290 -0.000000191 19 6 -0.000001807 -0.000000571 -0.000000153 20 6 -0.000001153 0.000000327 -0.000000074 21 6 0.000000075 0.000000636 0.000000021 22 6 0.000000476 0.000000094 0.000000071 23 6 0.000001473 -0.000000647 0.000000042 24 6 0.000000458 -0.000000473 -0.000000005 25 6 0.000000067 -0.000000628 -0.000000049 26 6 0.000000614 -0.000000984 -0.000000032 27 6 0.000000150 -0.000001099 -0.000000015 28 6 -0.000000834 -0.000001054 -0.000000111 29 6 -0.000001371 -0.000000711 -0.000000108 30 6 -0.000000932 -0.000000554 -0.000000118 31 6 -0.000001234 -0.000001283 -0.000000248 32 1 0.000001621 0.000001071 0.000000177 33 1 -0.000000673 0.000002436 0.000000107 34 1 0.000000848 -0.000001096 -0.000000003 35 1 -0.000001939 -0.000001960 -0.000000264 36 1 -0.000000503 0.000001103 0.000000049 37 1 0.000001923 -0.000001025 0.000000069 38 1 0.000001333 -0.000001062 0.000000039 39 1 0.000000570 -0.000001413 -0.000000053 40 1 -0.000002105 -0.000000628 -0.000000209 41 1 -0.000001320 -0.000000272 -0.000000125 42 1 -0.000000305 0.000002126 0.000000111 43 1 0.000000925 0.000002295 0.000000214 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002436 RMS 0.000000965 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 0.000000035 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= -2.00D-11 DEPred=-9.46D-11 R= 2.11D-01 Trust test= 2.11D-01 RLast= 1.02D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 ITU= 0 -1 -1 0 0 -1 0 0 0 -1 -1 -1 0 -1 -1 0 0 -1 0 -1 ITU= -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 ITU= -1 -1 0 -1 -1 0 -1 -1 0 0 -1 0 0 -1 -1 0 -1 -1 0 -1 ITU= 0 0 0 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 -1 -1 0 0 0 -1 Eigenvalues --- 0.00221 0.00268 0.00364 0.00982 0.01164 Eigenvalues --- 0.01276 0.01558 0.01590 0.01688 0.01818 Eigenvalues --- 0.01867 0.01975 0.01990 0.02057 0.02102 Eigenvalues --- 0.02117 0.02144 0.02158 0.02165 0.02198 Eigenvalues --- 0.02212 0.02226 0.02257 0.02274 0.02391 Eigenvalues --- 0.02466 0.02530 0.02553 0.02601 0.02808 Eigenvalues --- 0.03241 0.03550 0.05079 0.05411 0.05500 Eigenvalues --- 0.05827 0.06322 0.06630 0.07126 0.07309 Eigenvalues --- 0.07927 0.08263 0.09242 0.10426 0.12347 Eigenvalues --- 0.13162 0.15153 0.15855 0.15914 0.15969 Eigenvalues --- 0.15994 0.16002 0.16010 0.16038 0.16131 Eigenvalues --- 0.16734 0.17801 0.19288 0.20636 0.20838 Eigenvalues --- 0.22017 0.22683 0.22863 0.22987 0.23846 Eigenvalues --- 0.24036 0.24290 0.24661 0.24779 0.25018 Eigenvalues --- 0.25125 0.25535 0.25858 0.26033 0.28261 Eigenvalues --- 0.29539 0.30095 0.30459 0.30981 0.32474 Eigenvalues --- 0.33237 0.34041 0.34414 0.34843 0.35014 Eigenvalues --- 0.35158 0.35204 0.35291 0.35391 0.35418 Eigenvalues --- 0.35447 0.35474 0.35625 0.35705 0.35792 Eigenvalues --- 0.36005 0.36223 0.36906 0.40672 0.42211 Eigenvalues --- 0.42425 0.42616 0.44231 0.45842 0.46643 Eigenvalues --- 0.46832 0.47933 0.48364 0.49100 0.50498 Eigenvalues --- 0.51287 0.51421 0.52036 0.52742 0.53523 Eigenvalues --- 0.55032 0.56215 0.56862 0.58200 0.61259 Eigenvalues --- 0.64732 0.68179 1.28582 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 185 184 183 182 181 180 179 178 177 176 RFO step: Lambda=-2.20138686D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 0.82178 0.17822 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000709 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29304 0.00000 0.00000 0.00000 0.00000 3.29304 R2 3.24018 -0.00000 -0.00000 -0.00000 -0.00000 3.24018 R3 2.53678 -0.00000 -0.00000 -0.00000 -0.00000 2.53678 R4 2.55221 -0.00000 -0.00000 -0.00000 -0.00000 2.55221 R5 1.84800 -0.00000 -0.00000 -0.00000 -0.00000 1.84800 R6 2.60080 -0.00000 -0.00000 0.00000 0.00000 2.60080 R7 2.55997 0.00000 0.00000 0.00000 0.00000 2.55997 R8 2.49910 0.00000 0.00000 0.00000 0.00000 2.49910 R9 2.55995 -0.00000 -0.00000 -0.00000 -0.00000 2.55995 R10 2.49648 -0.00000 -0.00000 -0.00000 -0.00000 2.49648 R11 2.53354 -0.00000 -0.00000 -0.00000 -0.00000 2.53354 R12 2.74557 -0.00000 0.00000 -0.00000 -0.00000 2.74557 R13 2.45942 0.00000 -0.00000 0.00000 0.00000 2.45942 R14 2.60205 -0.00000 0.00000 -0.00000 -0.00000 2.60205 R15 2.19169 0.00000 -0.00000 0.00000 0.00000 2.19169 R16 2.04129 0.00000 0.00000 0.00000 0.00000 2.04129 R17 2.04008 0.00000 0.00000 0.00000 0.00000 2.04008 R18 2.86815 -0.00000 0.00000 -0.00000 0.00000 2.86815 R19 2.05299 0.00000 0.00000 0.00000 0.00000 2.05300 R20 2.06547 0.00000 0.00000 -0.00000 -0.00000 2.06547 R21 2.96816 0.00000 -0.00000 -0.00000 -0.00000 2.96816 R22 2.77703 0.00000 0.00000 0.00000 0.00000 2.77703 R23 2.79643 0.00000 0.00000 0.00000 0.00000 2.79643 R24 2.77796 -0.00000 0.00000 0.00000 0.00000 2.77796 R25 2.99340 -0.00000 -0.00000 0.00000 -0.00000 2.99340 R26 2.54433 0.00000 -0.00000 -0.00000 -0.00000 2.54433 R27 2.04475 0.00000 0.00000 0.00000 0.00000 2.04475 R28 2.73856 0.00000 0.00000 0.00000 0.00000 2.73856 R29 2.55135 -0.00000 -0.00000 -0.00000 -0.00000 2.55135 R30 2.05689 0.00000 -0.00000 -0.00000 -0.00000 2.05689 R31 2.52421 -0.00000 -0.00000 -0.00000 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D109 0.00090 0.00000 -0.00000 -0.00000 -0.00000 0.00090 D110 3.14146 -0.00000 0.00000 -0.00000 -0.00000 3.14146 D111 -3.13897 0.00000 -0.00000 -0.00000 -0.00000 -3.13897 D112 0.00159 -0.00000 0.00000 -0.00000 -0.00000 0.00159 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000044 0.000006 NO RMS Displacement 0.000007 0.000004 NO Predicted change in Energy=-4.520966D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.698620 5.255620 7.297027 2 9 0 -1.098347 8.020858 3.889214 3 9 0 3.916390 9.708280 4.006343 4 8 0 3.114789 5.639115 4.848447 5 1 0 3.293430 5.419489 3.912405 6 7 0 5.245576 7.458530 0.932358 7 7 0 4.379174 6.034005 2.446618 8 7 0 4.970325 7.082088 3.068863 9 7 0 2.057543 7.509884 8.469823 10 7 0 -0.507682 9.397690 15.390494 11 6 0 4.568141 6.309404 1.168455 12 6 0 5.475835 7.918195 2.150803 13 6 0 4.955344 7.170367 4.518995 14 6 0 3.553386 6.928334 5.047697 15 6 0 2.441473 8.032681 4.942329 16 6 0 1.081354 7.560688 4.600088 17 6 0 0.135998 8.437674 4.212807 18 6 0 0.376368 9.857394 4.376354 19 6 0 1.664947 10.258632 4.339082 20 6 0 2.680450 9.398547 4.454177 21 6 0 3.101071 7.551033 6.299581 22 6 0 2.320454 6.882263 7.360413 23 6 0 1.044206 5.475817 8.866490 24 6 0 1.333868 6.725487 9.339875 25 6 0 0.939464 7.282819 10.648348 26 6 0 0.403372 6.470798 11.655537 27 6 0 0.027327 7.009768 12.875254 28 6 0 0.189760 8.380485 13.107048 29 6 0 0.730898 9.201241 12.111672 30 6 0 1.101400 8.651348 10.894504 31 6 0 -0.195954 8.943279 14.369978 32 1 0 4.204430 5.657425 0.387766 33 1 0 5.989663 8.831481 2.410314 34 1 0 0.851257 6.506406 4.679737 35 1 0 -0.454250 10.488450 4.687128 36 1 0 3.741204 8.326393 6.707726 37 1 0 0.481624 4.685476 9.341282 38 1 0 0.286119 5.404490 11.497216 39 1 0 -0.385548 6.374026 13.650074 40 1 0 0.857298 10.262447 12.293554 41 1 0 1.521008 9.280570 10.118850 42 1 0 5.341381 8.145051 4.803998 43 1 0 5.601834 6.391970 4.932275 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.204110 0.000000 3 F 5.964335 5.292324 0.000000 4 O 2.854497 4.933897 4.231998 0.000000 5 H 3.745122 5.104445 4.334816 0.977917 0.000000 6 N 7.612012 7.021721 4.034537 4.815212 4.104783 7 N 5.596224 6.002658 4.018358 2.742880 1.924838 8 N 5.649549 6.195404 2.981028 2.948236 2.507543 9 N 2.566316 5.585939 5.311394 4.210927 5.164032 10 N 9.355678 11.598448 12.217520 11.763671 12.728749 11 C 6.848650 6.514651 4.475571 4.012961 3.153744 12 C 6.916667 6.800917 3.013188 4.248061 3.756283 13 C 4.689346 6.145497 2.789846 2.416797 2.489073 14 C 3.361193 4.916738 2.990701 1.376282 1.906063 15 C 3.715980 3.693172 2.420554 2.488238 2.935191 16 C 3.601088 2.338417 3.605845 2.808733 3.154507 17 C 4.698901 1.342407 3.993549 4.136323 4.378248 18 C 5.608477 2.405194 3.562429 5.051307 5.330994 19 C 5.812117 3.584105 2.341495 4.868411 5.123603 20 C 5.119534 4.061591 1.350569 3.804921 4.062285 21 C 2.868918 4.864742 3.252292 2.400294 3.206103 22 C 1.742603 5.003381 4.667244 2.913136 3.869774 23 C 1.714631 5.986739 7.055793 4.523125 5.441061 24 C 2.542987 6.107648 6.634233 4.952254 5.916329 25 C 3.989637 7.098117 7.672104 6.408795 7.374692 26 C 4.706477 8.060621 9.018467 7.374276 8.331493 27 C 6.081683 9.112539 10.053077 8.708659 9.671043 28 C 6.767406 9.314345 9.923389 9.180164 10.146020 29 C 6.299620 8.505778 8.723578 8.433631 9.385958 30 C 4.982919 7.369565 7.515852 7.048553 7.999976 31 C 8.198468 10.559905 11.175936 10.608397 11.573838 32 H 7.360599 6.779778 5.439346 4.591876 3.648234 33 H 7.421576 7.285886 2.759447 4.939695 4.600830 34 H 3.022035 2.592190 4.483357 2.429863 2.781077 35 H 6.231287 2.672179 4.491618 6.023297 6.351351 36 H 3.734845 5.608798 3.039371 3.327278 4.057636 37 H 2.446450 6.583777 8.092450 5.294200 6.157738 38 H 4.433837 8.163567 9.370948 7.229285 8.159259 39 H 6.779070 9.924441 11.073638 9.500584 10.453144 40 H 7.123301 8.915280 8.851159 9.049922 9.981615 41 H 4.918785 6.874319 6.579023 6.601325 7.521262 42 H 5.275766 6.505563 2.260650 3.352521 3.523880 43 H 4.703023 6.973785 3.833534 2.599848 2.704550 6 7 8 9 10 6 N 0.000000 7 N 2.252311 0.000000 8 N 2.186807 1.354668 0.000000 9 N 8.184104 6.621721 6.151233 0.000000 10 N 15.681135 14.238668 13.681855 7.618391 0.000000 11 C 1.354677 1.321081 2.090537 7.813720 15.413237 12 C 1.322467 2.200077 1.340690 7.195932 14.604136 13 C 3.609881 2.432702 1.452894 4.911370 12.369119 14 C 4.481141 2.871822 2.438675 3.779774 11.382594 15 C 4.926714 3.738712 3.287642 3.586632 10.941888 16 C 5.550083 4.224194 4.206875 3.991287 11.060401 17 C 6.150435 5.186675 5.149460 4.761860 11.237288 18 C 6.428440 5.862136 5.524156 5.009355 11.059121 19 C 5.680426 5.366183 4.757038 4.977225 11.295806 20 C 4.769355 4.270374 3.539577 4.481124 11.391541 21 C 5.780531 4.333618 3.761856 2.408442 9.953790 22 C 7.085783 5.394743 5.047687 1.301468 8.877382 23 C 9.194189 7.255918 7.183801 2.306864 7.768659 24 C 9.301890 7.567631 7.257863 1.376944 6.866000 25 C 10.628919 8.981064 8.587009 2.459193 5.390256 26 C 11.807163 10.040019 9.744829 3.736944 4.831834 27 C 13.040869 11.342272 10.981974 4.876445 3.509251 28 C 13.214929 11.691960 11.193962 5.074487 2.595237 29 C 12.181807 10.805303 10.209601 4.228918 3.510462 30 C 10.855476 9.431917 8.869713 2.845387 4.833229 31 C 14.573413 13.098175 12.564620 6.476473 1.159791 32 H 2.150476 2.100290 3.131220 8.565067 16.164017 33 H 2.150119 3.228136 2.129111 7.343421 14.526568 34 H 5.853155 4.201926 4.460161 4.102053 11.177054 35 H 7.467712 6.944347 6.606671 5.430446 10.758933 36 H 6.030853 4.880480 4.037370 2.570289 9.725799 37 H 10.054604 8.034041 8.076844 3.349663 7.731536 38 H 11.850381 9.953026 9.787403 4.090934 5.633239 39 H 13.950842 12.179311 11.880603 5.838995 3.490920 40 H 12.497828 11.280314 10.588985 4.861905 3.493138 41 H 10.078882 8.807522 8.150670 2.478405 5.649737 42 H 3.933203 3.307506 2.068397 4.962388 12.159545 43 H 4.154974 2.793122 2.085035 5.130884 12.479378 11 12 13 14 15 11 C 0.000000 12 C 2.092157 0.000000 13 C 3.480992 2.537418 0.000000 14 C 4.057255 3.614917 1.517758 0.000000 15 C 4.662030 4.124691 2.691160 1.570681 0.000000 16 C 5.049703 5.043637 3.894448 2.590592 1.479808 17 C 5.782863 5.747659 4.992586 3.828014 2.451823 18 C 6.360016 5.892210 5.311072 4.373047 2.813283 19 C 5.837620 4.978863 4.516244 3.893485 2.433466 20 C 4.888982 3.912946 3.184985 2.686305 1.470031 21 C 5.479269 4.794441 2.598792 1.469544 1.584042 22 C 6.612157 6.178157 3.885782 2.621240 2.680530 23 C 8.507216 8.408626 6.088449 4.794682 4.887632 24 C 8.798054 8.382195 6.045981 4.836342 4.719529 25 C 10.197215 9.653529 7.328635 6.190762 5.947855 26 C 11.284956 10.870363 8.493530 7.334540 7.187523 27 C 12.576114 12.063387 9.702484 8.585474 8.354983 28 C 12.883695 12.173562 9.895950 8.853015 8.476663 29 C 11.951617 11.107635 8.922956 7.939288 7.462646 30 C 10.587682 9.804361 7.595610 6.570096 6.132449 31 C 14.279850 13.510301 11.257040 10.248048 9.831876 32 H 1.080203 3.136216 4.463174 4.873810 5.430829 33 H 3.150208 1.079563 2.876744 4.063644 4.431572 34 H 5.116946 5.456681 4.160553 2.759514 2.219742 35 H 7.420909 6.942987 6.348358 5.372670 3.805409 36 H 5.952780 4.892966 2.757004 2.178426 2.211831 37 H 9.280725 9.332502 7.031593 5.735940 5.864774 38 H 11.217749 10.982136 8.579951 7.388737 7.383732 39 H 13.428850 12.998980 10.608293 9.477518 9.304193 40 H 12.375974 11.388670 9.316582 8.419480 7.843595 41 H 9.910722 8.999250 6.899710 5.948123 5.403781 42 H 4.145440 2.666268 1.086398 2.176399 2.905379 43 H 3.904060 3.175189 1.093001 2.120648 3.560887 16 17 18 19 20 16 C 0.000000 17 C 1.346399 0.000000 18 C 2.412866 1.449183 0.000000 19 C 2.772654 2.381075 1.350117 0.000000 20 C 2.440518 2.730526 2.350615 1.335754 0.000000 21 C 2.639626 3.732616 4.054887 3.638283 2.644947 22 C 3.100810 4.135043 4.640634 4.577991 3.861022 23 C 4.748710 5.590546 6.309164 6.614987 6.126468 24 C 4.819430 5.536543 5.946612 6.131937 5.729623 25 C 6.056302 6.587521 6.803192 7.013460 6.773115 26 C 7.171253 7.702877 8.028466 8.334852 8.100394 27 C 8.360194 8.780018 8.970067 9.279178 9.146576 28 C 8.592751 8.894588 8.856698 9.087400 9.061576 29 C 7.696631 7.957953 7.771189 7.899600 7.904234 30 C 6.388240 6.754460 6.668320 6.773072 6.673044 31 C 9.949564 10.175164 10.051651 10.286495 10.334606 32 H 5.578501 6.238018 6.942812 6.575179 5.731859 33 H 5.522819 6.137545 6.035470 4.945713 3.930627 34 H 1.082034 2.111733 3.398041 3.854521 3.429475 35 H 3.307181 2.186105 1.088457 2.159849 3.326936 36 H 3.478972 4.385718 4.370513 3.695249 2.711678 37 H 5.577224 6.363937 7.170099 7.581709 7.136642 38 H 7.269936 7.892108 8.398999 8.758011 8.443324 39 H 9.244577 9.674330 9.935605 10.295108 10.154437 40 H 8.157152 8.315561 7.942130 7.995370 8.094816 41 H 5.797243 6.124547 5.883807 5.863706 5.783316 42 H 4.304752 5.247013 5.269378 4.266091 2.962124 43 H 4.680918 5.880298 6.294737 5.549958 4.219309 21 22 23 24 25 21 C 0.000000 22 C 1.477153 0.000000 23 C 3.889246 2.423875 0.000000 24 C 3.612191 2.217251 1.367359 0.000000 25 C 4.863770 3.588606 2.539929 1.475897 0.000000 26 C 6.093500 4.721503 3.029758 2.508580 1.400429 27 C 7.278759 5.973956 4.411035 3.779784 2.421913 28 C 7.450190 6.309385 5.210519 4.270784 2.795020 29 C 6.490093 5.520761 4.950571 3.765075 2.421810 30 C 5.130564 4.135885 3.768303 2.485931 1.399889 31 C 8.828365 7.727489 6.621908 5.706215 4.230465 32 H 6.304975 7.325804 9.050346 9.461561 10.889511 33 H 5.010979 6.462664 8.797740 8.609905 9.786116 34 H 2.962567 3.079908 4.316045 4.690181 6.019544 35 H 4.885564 5.277312 6.696187 6.245423 6.910474 36 H 1.085143 2.128389 4.478822 3.909780 4.946443 37 H 4.932024 3.482960 1.080076 2.210874 2.943506 38 H 6.288642 4.841020 2.738705 2.738053 2.162304 39 H 8.220195 6.865900 5.072834 4.653786 3.404691 40 H 6.950827 6.156488 5.889951 4.632648 3.404650 41 H 4.480481 3.741652 4.033843 2.677736 2.146991 42 H 2.758371 4.154021 6.488017 6.216872 7.367275 43 H 3.076812 4.111411 6.090103 6.144405 7.429993 26 27 28 29 30 26 C 0.000000 27 C 1.385499 0.000000 28 C 2.408199 1.399635 0.000000 29 C 2.787589 2.425000 1.399015 0.000000 30 C 2.412719 2.787793 2.408279 1.386057 0.000000 31 C 3.720289 2.454083 1.435446 2.454698 3.721193 32 H 11.919407 13.236857 13.612963 12.730830 11.357108 33 H 11.056835 12.181258 12.176305 11.041182 9.793316 34 H 6.990254 8.252195 8.658482 7.906344 6.579261 35 H 8.089237 8.909464 8.703638 7.627931 6.657815 36 H 6.250215 7.318797 7.318949 6.247395 4.960168 37 H 2.923914 4.254136 5.283869 5.303709 4.304040 38 H 1.084356 2.131403 3.384877 3.871783 3.401476 39 H 2.147077 1.083965 2.156788 3.406798 3.871741 40 H 3.871655 3.406926 2.156191 1.084074 2.147689 41 H 3.391951 3.871096 3.392890 2.145205 1.083341 42 H 8.609914 9.730015 9.774214 8.704837 7.438281 43 H 8.498968 9.723565 10.003582 9.119307 7.804285 31 32 33 34 35 31 C 0.000000 32 H 15.022066 0.000000 33 H 13.465063 4.165620 0.000000 34 H 10.046679 5.512309 6.079430 0.000000 35 H 9.808764 7.970359 7.032315 4.190594 0.000000 36 H 8.636659 6.876035 4.876313 3.972012 5.134116 37 H 6.623880 9.745225 9.775795 5.018208 7.497433 38 H 4.583469 11.782913 11.262614 6.929042 8.530656 39 H 2.674934 14.052410 13.153501 9.056166 9.862434 40 H 2.676019 13.196868 11.227968 8.489881 7.721979 41 H 4.597153 10.724828 8.921440 6.142353 5.904593 42 H 11.081842 5.194617 2.573165 4.781402 6.252560 43 H 11.366343 4.810911 3.530143 4.758661 7.315559 36 37 38 39 40 36 H 0.000000 37 H 5.551284 0.000000 38 H 6.588957 2.281065 0.000000 39 H 8.308912 4.708383 2.454777 0.000000 40 H 6.577743 6.321364 4.955819 4.301701 0.000000 41 H 4.180370 4.774915 4.295211 4.955047 2.476677 42 H 2.493517 7.494854 8.824144 10.685845 8.982417 43 H 3.218099 6.969076 8.504728 10.575872 9.574949 41 42 43 41 H 0.000000 42 H 6.643215 0.000000 43 H 7.204007 1.776959 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3249910 0.0642611 0.0618947 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.0080099458 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2862.9738888825 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ 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-94797.chk" B after Tr= 0.000002 -0.000001 0.000001 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36561243. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 2337. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 1876 1314. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 2676. Iteration 1 A^-1*A deviation from orthogonality is 1.63D-15 for 1956 1844. Error on total polarization charges = 0.00838 SCF Done: E(RwB97XD) = -1754.31092692 A.U. after 2 cycles NFock= 2 Conv=0.92D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001550 -0.000000327 0.000000135 2 9 -0.000000005 -0.000002421 -0.000000142 3 9 -0.000001368 0.000001069 0.000000060 4 8 0.000001443 0.000000617 0.000000143 5 1 0.000001644 0.000000622 0.000000157 6 7 0.000000289 0.000001886 0.000000050 7 7 0.000001434 0.000001316 0.000000162 8 7 0.000000428 0.000001715 0.000000115 9 7 0.000000002 0.000000038 0.000000079 10 7 -0.000001604 -0.000001401 -0.000000169 11 6 0.000001112 0.000001307 0.000000251 12 6 -0.000000011 0.000002037 0.000000213 13 6 0.000000389 0.000001851 0.000000094 14 6 0.000000567 0.000000677 0.000000133 15 6 -0.000000124 0.000000254 0.000000081 16 6 0.000000100 -0.000000953 -0.000000001 17 6 -0.000000768 -0.000001434 -0.000000277 18 6 -0.000001374 -0.000001427 -0.000000240 19 6 -0.000001704 -0.000000645 -0.000000160 20 6 -0.000001247 0.000000389 -0.000000170 21 6 0.000000113 0.000000632 0.000000029 22 6 0.000000439 0.000000121 -0.000000014 23 6 0.000001384 -0.000000624 0.000000052 24 6 0.000000481 -0.000000530 0.000000022 25 6 0.000000056 -0.000000647 -0.000000062 26 6 0.000000547 -0.000000967 -0.000000012 27 6 0.000000142 -0.000001090 -0.000000054 28 6 -0.000000825 -0.000001034 -0.000000071 29 6 -0.000001335 -0.000000764 -0.000000083 30 6 -0.000000901 -0.000000527 -0.000000101 31 6 -0.000001234 -0.000001284 -0.000000294 32 1 0.000001638 0.000001067 0.000000171 33 1 -0.000000686 0.000002462 0.000000090 34 1 0.000000841 -0.000001120 0.000000021 35 1 -0.000001946 -0.000001941 -0.000000300 36 1 -0.000000497 0.000001103 0.000000039 37 1 0.000001927 -0.000001028 0.000000079 38 1 0.000001297 -0.000001064 0.000000021 39 1 0.000000546 -0.000001415 -0.000000062 40 1 -0.000002056 -0.000000628 -0.000000197 41 1 -0.000001295 -0.000000275 -0.000000117 42 1 -0.000000304 0.000002095 0.000000111 43 1 0.000000916 0.000002287 0.000000217 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002462 RMS 0.000000964 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 0.000000068 Search for a local minimum. Step number 186 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 186 DE= -2.09D-11 DEPred=-4.52D-12 R= 4.63D+00 Trust test= 4.63D+00 RLast= 2.47D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= -1 0 -1 -1 0 0 -1 0 0 0 -1 -1 -1 0 -1 -1 0 0 -1 0 ITU= -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 ITU= 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 0 0 -1 -1 0 -1 -1 0 ITU= -1 0 0 0 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 -1 -1 0 0 0 Eigenvalues --- 0.00221 0.00268 0.00364 0.00982 0.01164 Eigenvalues --- 0.01276 0.01558 0.01590 0.01688 0.01818 Eigenvalues --- 0.01867 0.01975 0.01990 0.02057 0.02102 Eigenvalues --- 0.02117 0.02144 0.02158 0.02165 0.02198 Eigenvalues --- 0.02212 0.02226 0.02257 0.02274 0.02391 Eigenvalues --- 0.02466 0.02530 0.02553 0.02601 0.02808 Eigenvalues --- 0.03241 0.03550 0.05079 0.05411 0.05500 Eigenvalues --- 0.05827 0.06322 0.06630 0.07126 0.07309 Eigenvalues --- 0.07927 0.08263 0.09242 0.10426 0.12347 Eigenvalues --- 0.13162 0.15153 0.15855 0.15914 0.15969 Eigenvalues --- 0.15994 0.16002 0.16010 0.16038 0.16131 Eigenvalues --- 0.16734 0.17801 0.19288 0.20636 0.20838 Eigenvalues --- 0.22017 0.22683 0.22863 0.22987 0.23846 Eigenvalues --- 0.24036 0.24290 0.24661 0.24779 0.25018 Eigenvalues --- 0.25125 0.25535 0.25858 0.26033 0.28261 Eigenvalues --- 0.29539 0.30095 0.30459 0.30981 0.32474 Eigenvalues --- 0.33237 0.34041 0.34414 0.34843 0.35014 Eigenvalues --- 0.35158 0.35204 0.35291 0.35391 0.35418 Eigenvalues --- 0.35447 0.35474 0.35625 0.35705 0.35792 Eigenvalues --- 0.36005 0.36223 0.36906 0.40672 0.42211 Eigenvalues --- 0.42425 0.42616 0.44231 0.45842 0.46643 Eigenvalues --- 0.46832 0.47933 0.48364 0.49100 0.50498 Eigenvalues --- 0.51287 0.51421 0.52036 0.52742 0.53523 Eigenvalues --- 0.55032 0.56215 0.56862 0.58200 0.61259 Eigenvalues --- 0.64732 0.68179 1.28582 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 186 185 184 183 182 181 180 179 178 177 RFO step: Lambda=-1.14266752D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.21486841D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00007692 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29304 0.00000 0.00000 -0.00000 -0.00000 3.29304 R2 3.24018 0.00000 0.00000 0.00000 0.00000 3.24018 R3 2.53678 -0.00000 0.00000 -0.00000 -0.00000 2.53678 R4 2.55221 -0.00000 0.00000 0.00000 0.00000 2.55221 R5 1.84800 0.00000 0.00000 0.00000 0.00000 1.84800 R6 2.60080 -0.00000 0.00000 -0.00000 -0.00000 2.60080 R7 2.55997 0.00000 0.00000 -0.00000 -0.00000 2.55997 R8 2.49910 0.00000 0.00000 -0.00000 -0.00000 2.49910 R9 2.55995 -0.00000 0.00000 0.00000 0.00000 2.55995 R10 2.49648 -0.00000 0.00000 0.00000 0.00000 2.49648 R11 2.53354 -0.00000 0.00000 0.00000 0.00000 2.53354 R12 2.74557 -0.00000 0.00000 -0.00000 -0.00000 2.74557 R13 2.45942 0.00000 0.00000 0.00000 0.00000 2.45942 R14 2.60205 -0.00000 0.00000 -0.00000 -0.00000 2.60205 R15 2.19169 0.00000 0.00000 0.00000 0.00000 2.19169 R16 2.04129 0.00000 0.00000 0.00000 0.00000 2.04129 R17 2.04008 0.00000 0.00000 -0.00000 -0.00000 2.04008 R18 2.86815 0.00000 0.00000 -0.00000 -0.00000 2.86815 R19 2.05300 -0.00000 0.00000 -0.00000 -0.00000 2.05299 R20 2.06547 0.00000 0.00000 -0.00000 -0.00000 2.06547 R21 2.96816 -0.00000 0.00000 0.00001 0.00001 2.96816 R22 2.77703 -0.00000 0.00000 -0.00000 -0.00000 2.77703 R23 2.79643 0.00000 0.00000 -0.00000 -0.00000 2.79643 R24 2.77796 0.00000 0.00000 -0.00000 -0.00000 2.77796 R25 2.99340 0.00000 0.00000 0.00000 0.00000 2.99341 R26 2.54433 0.00000 0.00000 0.00000 0.00000 2.54433 R27 2.04475 0.00000 0.00000 -0.00000 -0.00000 2.04475 R28 2.73856 -0.00000 0.00000 -0.00000 -0.00000 2.73856 R29 2.55135 -0.00000 0.00000 0.00000 0.00000 2.55135 R30 2.05689 0.00000 0.00000 0.00000 0.00000 2.05689 R31 2.52421 -0.00000 0.00000 0.00000 0.00000 2.52421 R32 2.79141 0.00000 0.00000 -0.00000 -0.00000 2.79141 R33 2.05062 0.00000 0.00000 0.00000 0.00000 2.05062 R34 2.58393 -0.00000 0.00000 0.00000 0.00000 2.58393 R35 2.04105 -0.00000 0.00000 -0.00000 -0.00000 2.04105 R36 2.78904 -0.00000 0.00000 0.00000 0.00000 2.78904 R37 2.64643 -0.00000 0.00000 0.00000 0.00000 2.64643 R38 2.64541 -0.00000 0.00000 0.00000 0.00000 2.64541 R39 2.61821 0.00000 0.00000 -0.00000 -0.00000 2.61821 R40 2.04914 0.00000 0.00000 -0.00000 -0.00000 2.04914 R41 2.64493 -0.00000 0.00000 0.00000 0.00000 2.64493 R42 2.04840 -0.00000 0.00000 -0.00000 -0.00000 2.04840 R43 2.64376 -0.00000 0.00000 -0.00000 -0.00000 2.64376 R44 2.71260 -0.00000 0.00000 -0.00000 -0.00000 2.71260 R45 2.61927 0.00000 0.00000 -0.00000 -0.00000 2.61927 R46 2.04860 -0.00000 0.00000 0.00000 0.00000 2.04860 R47 2.04722 0.00000 0.00000 -0.00000 -0.00000 2.04722 A1 1.55382 0.00000 0.00000 0.00000 0.00000 1.55382 A2 1.86579 0.00000 0.00000 0.00000 0.00000 1.86579 A3 1.79398 -0.00000 0.00000 0.00000 0.00000 1.79398 A4 1.79334 0.00000 0.00000 -0.00000 -0.00000 1.79334 A5 1.90975 0.00000 0.00000 0.00000 0.00000 1.90975 A6 2.09552 0.00000 0.00000 -0.00000 -0.00000 2.09551 A7 2.27767 -0.00000 0.00000 0.00000 0.00000 2.27767 A8 1.94989 0.00000 0.00000 0.00000 0.00000 1.94989 A9 2.00092 0.00000 0.00000 -0.00000 -0.00000 2.00092 A10 2.15845 -0.00000 0.00000 0.00000 0.00000 2.15845 A11 2.12382 0.00000 0.00000 -0.00000 -0.00000 2.12382 A12 1.92676 -0.00000 0.00000 -0.00000 -0.00000 1.92676 A13 2.21229 -0.00000 0.00000 -0.00000 -0.00000 2.21229 A14 2.14413 0.00000 0.00000 0.00000 0.00000 2.14413 A15 1.92572 0.00000 0.00000 -0.00000 -0.00000 1.92572 A16 1.88882 0.00000 0.00000 0.00000 0.00000 1.88882 A17 1.90501 -0.00000 0.00000 -0.00000 -0.00000 1.90501 A18 1.96050 -0.00000 0.00000 0.00000 0.00000 1.96050 A19 1.87661 0.00000 0.00000 -0.00000 -0.00000 1.87661 A20 1.90664 -0.00000 0.00000 0.00000 0.00000 1.90664 A21 1.97503 0.00000 0.00000 -0.00000 -0.00000 1.97503 A22 2.00789 0.00000 0.00000 -0.00000 -0.00000 2.00789 A23 2.00664 0.00000 0.00000 -0.00000 -0.00000 2.00664 A24 2.11579 -0.00000 0.00000 0.00000 0.00000 2.11580 A25 2.11004 -0.00000 0.00000 0.00001 0.00001 2.11005 A26 2.02853 0.00000 0.00000 -0.00000 -0.00000 2.02853 A27 2.16575 0.00000 0.00000 -0.00000 -0.00000 2.16575 A28 1.94870 -0.00000 0.00000 0.00000 0.00000 1.94870 A29 2.07590 0.00000 0.00000 0.00001 0.00001 2.07592 A30 2.09365 -0.00000 0.00000 -0.00001 -0.00001 2.09364 A31 2.09916 0.00000 0.00000 0.00000 0.00000 2.09916 A32 2.08197 -0.00000 0.00000 0.00000 0.00000 2.08197 A33 2.10193 0.00000 0.00000 -0.00000 -0.00000 2.10193 A34 2.10913 -0.00000 0.00000 -0.00000 -0.00000 2.10913 A35 2.07591 0.00000 0.00000 0.00000 0.00000 2.07591 A36 2.08196 -0.00000 0.00000 0.00000 0.00000 2.08196 A37 2.03346 0.00000 0.00000 0.00000 0.00000 2.03347 A38 2.06421 -0.00000 0.00000 -0.00000 -0.00000 2.06420 A39 2.16991 0.00000 0.00000 -0.00000 -0.00000 2.16991 A40 2.13159 0.00000 0.00000 -0.00000 -0.00000 2.13159 A41 2.06231 -0.00000 0.00000 -0.00000 -0.00000 2.06231 A42 2.11704 0.00000 0.00000 -0.00000 -0.00000 2.11704 A43 2.09820 -0.00000 0.00000 0.00000 0.00000 2.09820 A44 2.19272 0.00000 0.00000 0.00000 0.00000 2.19273 A45 2.02819 -0.00000 0.00000 -0.00000 -0.00000 2.02819 A46 2.13288 0.00000 0.00000 0.00001 0.00001 2.13289 A47 1.92906 0.00000 0.00000 -0.00000 -0.00000 1.92906 A48 1.94456 -0.00000 0.00000 -0.00000 -0.00000 1.94456 A49 1.99223 -0.00000 0.00000 -0.00000 -0.00000 1.99223 A50 2.19576 0.00000 0.00000 0.00000 0.00000 2.19576 A51 2.09509 -0.00000 0.00000 -0.00000 -0.00000 2.09509 A52 1.93201 0.00000 0.00000 -0.00000 -0.00000 1.93201 A53 2.10273 -0.00000 0.00000 -0.00000 -0.00000 2.10273 A54 2.24839 -0.00000 0.00000 0.00000 0.00000 2.24839 A55 1.99678 0.00000 0.00000 -0.00000 -0.00000 1.99678 A56 2.07776 -0.00000 0.00000 -0.00000 -0.00000 2.07776 A57 2.20861 0.00000 0.00000 0.00000 0.00000 2.20861 A58 2.11876 0.00000 0.00000 0.00000 0.00000 2.11876 A59 2.08765 -0.00000 0.00000 -0.00000 -0.00000 2.08764 A60 2.07678 -0.00000 0.00000 -0.00000 -0.00000 2.07678 A61 2.10771 -0.00000 0.00000 0.00000 0.00000 2.10771 A62 2.10200 0.00000 0.00000 0.00000 0.00000 2.10200 A63 2.07341 0.00000 0.00000 -0.00000 -0.00000 2.07341 A64 2.08894 0.00000 0.00000 0.00000 0.00000 2.08894 A65 2.09960 -0.00000 0.00000 -0.00000 -0.00000 2.09960 A66 2.09463 0.00000 0.00000 0.00000 0.00000 2.09463 A67 2.09625 -0.00000 0.00000 -0.00000 -0.00000 2.09625 A68 2.09265 0.00000 0.00000 0.00000 0.00000 2.09265 A69 2.09428 -0.00000 0.00000 -0.00000 -0.00000 2.09428 A70 2.08913 0.00000 0.00000 0.00000 0.00000 2.08913 A71 2.09442 0.00000 0.00000 -0.00000 -0.00000 2.09442 A72 2.09963 -0.00000 0.00000 -0.00000 -0.00000 2.09963 A73 2.10754 0.00000 0.00000 -0.00000 -0.00000 2.10754 A74 2.07912 -0.00000 0.00000 0.00000 0.00000 2.07912 A75 2.09653 0.00000 0.00000 -0.00000 -0.00000 2.09653 A76 3.14130 -0.00000 0.00000 0.00000 0.00000 3.14130 A77 3.14161 0.00000 0.00000 0.00000 0.00000 3.14161 D1 0.00755 0.00000 0.00000 0.00000 0.00000 0.00755 D2 3.13403 0.00000 0.00000 0.00001 0.00001 3.13404 D3 -0.00857 -0.00000 0.00000 -0.00000 -0.00000 -0.00857 D4 3.12222 0.00000 0.00000 0.00000 0.00000 3.12223 D5 -0.84981 0.00000 0.00000 0.00001 0.00001 -0.84981 D6 1.68635 -0.00000 0.00000 0.00000 0.00000 1.68635 D7 2.90929 0.00000 0.00000 -0.00000 -0.00000 2.90928 D8 -0.00811 0.00000 0.00000 0.00000 0.00000 -0.00811 D9 3.13417 0.00000 0.00000 0.00000 0.00000 3.13417 D10 0.00724 -0.00000 0.00000 -0.00000 -0.00000 0.00724 D11 -3.13091 0.00000 0.00000 -0.00000 -0.00000 -3.13091 D12 -0.00063 -0.00000 0.00000 0.00000 0.00000 -0.00063 D13 3.11945 -0.00000 0.00000 -0.00001 -0.00001 3.11944 D14 0.00553 -0.00000 0.00000 -0.00000 -0.00000 0.00553 D15 -3.13674 -0.00000 0.00000 -0.00000 -0.00000 -3.13674 D16 -0.00442 0.00000 0.00000 -0.00000 -0.00000 -0.00442 D17 3.13389 -0.00000 0.00000 0.00000 0.00000 3.13389 D18 -3.12153 0.00000 0.00000 0.00001 0.00001 -3.12152 D19 0.01678 -0.00000 0.00000 0.00001 0.00001 0.01680 D20 -0.84183 -0.00000 0.00000 -0.00002 -0.00002 -0.84185 D21 -2.99327 -0.00000 0.00000 -0.00002 -0.00002 -2.99329 D22 1.21665 -0.00000 0.00000 -0.00002 -0.00002 1.21663 D23 2.27307 -0.00000 0.00000 -0.00003 -0.00003 2.27304 D24 0.12164 -0.00000 0.00000 -0.00003 -0.00003 0.12161 D25 -1.95163 -0.00000 0.00000 -0.00003 -0.00003 -1.95166 D26 -0.00427 0.00000 0.00000 -0.00000 -0.00000 -0.00427 D27 -3.13171 0.00000 0.00000 -0.00000 -0.00000 -3.13172 D28 -0.00262 -0.00000 0.00000 -0.00000 -0.00000 -0.00262 D29 -3.13488 -0.00000 0.00000 -0.00000 -0.00000 -3.13489 D30 1.17193 -0.00000 0.00000 0.00001 0.00001 1.17194 D31 -1.32245 0.00000 0.00000 0.00001 0.00001 -1.32243 D32 -2.62783 0.00000 0.00000 0.00001 0.00001 -2.62782 D33 -3.00211 -0.00000 0.00000 0.00001 0.00001 -3.00211 D34 0.78669 -0.00000 0.00000 0.00001 0.00001 0.78671 D35 -0.51869 -0.00000 0.00000 0.00001 0.00001 -0.51868 D36 -0.90392 -0.00000 0.00000 0.00001 0.00001 -0.90392 D37 2.88488 -0.00000 0.00000 0.00001 0.00001 2.88490 D38 1.57949 -0.00000 0.00000 0.00001 0.00001 1.57950 D39 -0.03446 -0.00000 0.00000 -0.00002 -0.00002 -0.03448 D40 -2.58445 0.00000 0.00000 -0.00001 -0.00001 -2.58446 D41 2.44868 -0.00000 0.00000 -0.00002 -0.00002 2.44866 D42 -0.10131 0.00000 0.00000 -0.00002 -0.00002 -0.10133 D43 0.07858 -0.00000 0.00000 0.00002 0.00002 0.07860 D44 2.67211 -0.00000 0.00000 0.00001 0.00001 2.67212 D45 -2.39380 -0.00000 0.00000 0.00001 0.00001 -2.39379 D46 0.19973 -0.00000 0.00000 0.00000 0.00000 0.19974 D47 -2.89633 0.00000 0.00000 0.00002 0.00002 -2.89630 D48 0.26216 0.00000 0.00000 0.00002 0.00002 0.26217 D49 -0.27479 0.00000 0.00000 0.00002 0.00002 -0.27478 D50 2.88369 -0.00000 0.00000 0.00001 0.00001 2.88370 D51 2.28131 0.00000 0.00000 0.00002 0.00002 2.28133 D52 -0.84339 0.00000 0.00000 0.00002 0.00002 -0.84338 D53 0.05889 -0.00000 0.00000 -0.00003 -0.00003 0.05886 D54 3.08812 -0.00000 0.00000 -0.00002 -0.00002 3.08809 D55 -2.51433 -0.00000 0.00000 -0.00002 -0.00002 -2.51435 D56 0.51490 -0.00000 0.00000 -0.00001 -0.00001 0.51488 D57 1.21944 -0.00000 0.00000 -0.00004 -0.00004 1.21941 D58 -2.03451 -0.00000 0.00000 -0.00003 -0.00003 -2.03454 D59 -0.22433 -0.00000 0.00000 -0.00001 -0.00001 -0.22434 D60 -2.56578 -0.00000 0.00000 -0.00001 -0.00001 -2.56579 D61 2.28271 -0.00000 0.00000 0.00000 0.00000 2.28271 D62 -0.05874 -0.00000 0.00000 0.00000 0.00000 -0.05874 D63 3.13203 -0.00000 0.00000 -0.00001 -0.00001 3.13202 D64 -0.20394 -0.00000 0.00000 -0.00001 -0.00001 -0.20394 D65 -0.02665 0.00000 0.00000 0.00000 0.00000 -0.02665 D66 2.92057 0.00000 0.00000 0.00000 0.00000 2.92057 D67 -2.83768 0.00000 0.00000 -0.00000 -0.00000 -2.83769 D68 0.48450 -0.00000 0.00000 -0.00001 -0.00001 0.48449 D69 0.49456 -0.00000 0.00000 -0.00000 -0.00000 0.49456 D70 -2.46644 -0.00000 0.00000 -0.00001 -0.00001 -2.46645 D71 -0.25981 0.00000 0.00000 0.00000 0.00000 -0.25981 D72 2.68904 0.00000 0.00000 0.00001 0.00001 2.68905 D73 2.77082 -0.00000 0.00000 0.00002 0.00002 2.77083 D74 -0.25483 -0.00000 0.00000 0.00001 0.00001 -0.25482 D75 -0.06914 -0.00000 0.00000 -0.00007 -0.00007 -0.06921 D76 3.05652 -0.00000 0.00000 -0.00007 -0.00007 3.05646 D77 1.26324 -0.00000 0.00000 -0.00006 -0.00006 1.26317 D78 -1.89428 -0.00000 0.00000 -0.00006 -0.00006 -1.89434 D79 -2.68466 -0.00000 0.00000 -0.00006 -0.00006 -2.68472 D80 0.44100 -0.00000 0.00000 -0.00006 -0.00006 0.44095 D81 0.00826 0.00000 0.00000 0.00000 0.00000 0.00826 D82 3.13970 0.00000 0.00000 0.00001 0.00001 3.13970 D83 -3.12139 -0.00000 0.00000 -0.00001 -0.00001 -3.12140 D84 0.01005 0.00000 0.00000 -0.00000 -0.00000 0.01005 D85 -2.95312 -0.00000 0.00000 -0.00003 -0.00003 -2.95315 D86 0.18894 -0.00000 0.00000 -0.00003 -0.00003 0.18891 D87 0.19905 -0.00000 0.00000 -0.00003 -0.00003 0.19901 D88 -2.94208 -0.00000 0.00000 -0.00003 -0.00003 -2.94211 D89 -3.13229 -0.00000 0.00000 -0.00000 -0.00000 -3.13229 D90 0.02182 -0.00000 0.00000 -0.00000 -0.00000 0.02181 D91 0.00884 -0.00000 0.00000 -0.00000 -0.00000 0.00884 D92 -3.12024 -0.00000 0.00000 -0.00000 -0.00000 -3.12024 D93 3.13425 0.00000 0.00000 0.00000 0.00000 3.13426 D94 -0.00632 0.00000 0.00000 0.00000 0.00000 -0.00632 D95 -0.00689 0.00000 0.00000 0.00000 0.00000 -0.00689 D96 3.13573 -0.00000 0.00000 0.00000 0.00000 3.13573 D97 -0.00478 -0.00000 0.00000 0.00000 0.00000 -0.00477 D98 -3.14010 0.00000 0.00000 -0.00000 -0.00000 -3.14010 D99 3.12451 -0.00000 0.00000 0.00000 0.00000 3.12451 D100 -0.01082 -0.00000 0.00000 0.00000 0.00000 -0.01082 D101 -0.00135 0.00000 0.00000 0.00000 0.00000 -0.00135 D102 -3.13954 0.00000 0.00000 0.00000 0.00000 -3.13954 D103 3.13399 0.00000 0.00000 0.00000 0.00000 3.13399 D104 -0.00420 0.00000 0.00000 0.00000 0.00000 -0.00420 D105 0.00328 -0.00000 0.00000 -0.00000 -0.00000 0.00328 D106 -3.14003 0.00000 0.00000 -0.00000 -0.00000 -3.14003 D107 3.14146 -0.00000 0.00000 -0.00000 -0.00000 3.14146 D108 -0.00185 -0.00000 0.00000 -0.00000 -0.00000 -0.00185 D109 0.00090 -0.00000 0.00000 -0.00000 -0.00000 0.00090 D110 3.14146 0.00000 0.00000 0.00000 0.00000 3.14146 D111 -3.13897 -0.00000 0.00000 -0.00000 -0.00000 -3.13897 D112 0.00159 0.00000 0.00000 -0.00000 -0.00000 0.00159 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000378 0.000006 NO RMS Displacement 0.000077 0.000004 NO Predicted change in Energy=-6.307510D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.698523 5.255662 7.297001 2 9 0 -1.098330 8.020780 3.889039 3 9 0 3.916377 9.708300 4.006384 4 8 0 3.114795 5.639125 4.848469 5 1 0 3.293460 5.419489 3.912434 6 7 0 5.245590 7.458545 0.932396 7 7 0 4.379227 6.033999 2.446658 8 7 0 4.970340 7.082103 3.068901 9 7 0 2.057517 7.509896 8.469830 10 7 0 -0.507542 9.397650 15.390575 11 6 0 4.568191 6.309398 1.168494 12 6 0 5.475828 7.918223 2.150840 13 6 0 4.955338 7.170392 4.519032 14 6 0 3.553374 6.928351 5.047713 15 6 0 2.441444 8.032682 4.942305 16 6 0 1.081347 7.560660 4.600020 17 6 0 0.135993 8.437624 4.212679 18 6 0 0.376332 9.857350 4.376209 19 6 0 1.664905 10.258614 4.338991 20 6 0 2.680417 9.398546 4.454150 21 6 0 3.101019 7.551059 6.299578 22 6 0 2.320400 6.882288 7.360407 23 6 0 1.044128 5.475851 8.866473 24 6 0 1.333830 6.725504 9.339877 25 6 0 0.939460 7.282824 10.648365 26 6 0 0.403324 6.470807 11.655534 27 6 0 0.027315 7.009765 12.875267 28 6 0 0.189827 8.380467 13.107098 29 6 0 0.731008 9.201218 12.111742 30 6 0 1.101474 8.651338 10.894557 31 6 0 -0.195848 8.943249 14.370045 32 1 0 4.204506 5.657403 0.387807 33 1 0 5.989626 8.831527 2.410348 34 1 0 0.851263 6.506377 4.679679 35 1 0 -0.454313 10.488398 4.686928 36 1 0 3.741131 8.326435 6.707725 37 1 0 0.481533 4.685515 9.341258 38 1 0 0.286007 5.404510 11.497185 39 1 0 -0.385595 6.374026 13.650071 40 1 0 0.857471 10.262412 12.293652 41 1 0 1.521115 9.280556 10.118919 42 1 0 5.341363 8.145081 4.804035 43 1 0 5.601827 6.392002 4.932327 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.204082 0.000000 3 F 5.964312 5.292332 0.000000 4 O 2.854502 4.933884 4.232000 0.000000 5 H 3.745124 5.104417 4.334830 0.977917 0.000000 6 N 7.612002 7.021621 4.034551 4.815205 4.104776 7 N 5.596232 6.002615 4.018391 2.742883 1.924841 8 N 5.649558 6.195361 2.981043 2.948236 2.507541 9 N 2.566316 5.586055 5.311373 4.210924 5.164031 10 N 9.355679 11.598713 12.217503 11.763667 12.728751 11 C 6.848646 6.514572 4.475602 4.012959 3.153741 12 C 6.916664 6.800838 3.013189 4.248054 3.756277 13 C 4.689365 6.145481 2.789843 2.416796 2.489069 14 C 3.361199 4.916734 2.990694 1.376282 1.906063 15 C 3.715961 3.693170 2.420552 2.488237 2.935191 16 C 3.601060 2.338417 3.605850 2.808725 3.154494 17 C 4.698875 1.342406 3.993554 4.136313 4.378228 18 C 5.608454 2.405193 3.562430 5.051300 5.330979 19 C 5.812098 3.584107 2.341495 4.868411 5.123599 20 C 5.119513 4.061590 1.350570 3.804921 4.062287 21 C 2.868919 4.864758 3.252266 2.400291 3.206100 22 C 1.742602 5.003426 4.667221 2.913134 3.869773 23 C 1.714631 5.986789 7.055771 4.523127 5.441064 24 C 2.542986 6.107763 6.634211 4.952253 5.916330 25 C 3.989637 7.098285 7.672084 6.408793 7.374693 26 C 4.706477 8.060758 9.018447 7.374273 8.331491 27 C 6.081683 9.112712 10.053058 8.708655 9.671042 28 C 6.767407 9.314576 9.923372 9.180161 10.146023 29 C 6.299622 8.506042 8.723562 8.433628 9.385962 30 C 4.982920 7.369805 7.515835 7.048551 7.999981 31 C 8.198469 10.560156 11.175919 10.608393 11.573840 32 H 7.360592 6.779694 5.439383 4.591875 3.648233 33 H 7.421573 7.285805 2.759424 4.939687 4.600823 34 H 3.022005 2.592188 4.483365 2.429855 2.781064 35 H 6.231269 2.672175 4.491617 6.023294 6.351337 36 H 3.734855 5.608814 3.039326 3.327276 4.057635 37 H 2.446450 6.583817 8.092428 5.294204 6.157741 38 H 4.433836 8.163647 9.370928 7.229282 8.159255 39 H 6.779069 9.924592 11.073619 9.500579 10.453141 40 H 7.123303 8.915581 8.851145 9.049920 9.981622 41 H 4.918787 6.874586 6.579007 6.601325 7.521270 42 H 5.275785 6.505560 2.260638 3.352521 3.523878 43 H 4.703056 6.973770 3.833528 2.599843 2.704538 6 7 8 9 10 6 N 0.000000 7 N 2.252311 0.000000 8 N 2.186807 1.354668 0.000000 9 N 8.184092 6.621723 6.151226 0.000000 10 N 15.681123 14.238668 13.681835 7.618390 0.000000 11 C 1.354677 1.321081 2.090537 7.813718 15.413240 12 C 1.322467 2.200078 1.340690 7.195917 14.604110 13 C 3.609881 2.432700 1.452894 4.911357 12.369082 14 C 4.481130 2.871826 2.438673 3.779771 11.382587 15 C 4.926687 3.738716 3.287637 3.586661 10.941938 16 C 5.550028 4.224178 4.206853 3.991355 11.060524 17 C 6.150352 5.186644 5.149425 4.761960 11.237489 18 C 6.428358 5.862112 5.524125 5.009457 11.059332 19 C 5.680368 5.366175 4.757021 4.977290 11.295942 20 C 4.769325 4.270382 3.539572 4.481148 11.391597 21 C 5.780517 4.333622 3.761855 2.408441 9.953786 22 C 7.085770 5.394747 5.047686 1.301468 8.877382 23 C 9.194179 7.255925 7.183803 2.306864 7.768661 24 C 9.301879 7.567635 7.257858 1.376944 6.866001 25 C 10.628908 8.981067 8.586999 2.459193 5.390256 26 C 11.807152 10.040020 9.744823 3.736946 4.831834 27 C 13.040857 11.342273 10.981964 4.876446 3.509251 28 C 13.214917 11.691962 11.193947 5.074486 2.595237 29 C 12.181795 10.805306 10.209582 4.228915 3.510462 30 C 10.855464 9.431921 8.869696 2.845384 4.833228 31 C 14.573400 13.098176 12.564602 6.476472 1.159791 32 H 2.150476 2.100290 3.131221 8.565068 16.164032 33 H 2.150118 3.228136 2.129112 7.343399 14.526527 34 H 5.853107 4.201911 4.460142 4.102115 11.177170 35 H 7.467624 6.944321 6.606642 5.430572 10.759211 36 H 6.030842 4.880484 4.037370 2.570273 9.725771 37 H 10.054595 8.034049 8.076849 3.349663 7.731541 38 H 11.850371 9.953027 9.787404 4.090939 5.633238 39 H 13.950830 12.179311 11.880596 5.838997 3.490921 40 H 12.497816 11.280317 10.588961 4.861900 3.493137 41 H 10.078871 8.807527 8.150651 2.478399 5.649736 42 H 3.933204 3.307507 2.068398 4.962374 12.159501 43 H 4.154981 2.793111 2.085035 5.130863 12.479314 11 12 13 14 15 11 C 0.000000 12 C 2.092158 0.000000 13 C 3.480991 2.537419 0.000000 14 C 4.057252 3.614906 1.517758 0.000000 15 C 4.662018 4.124666 2.691165 1.570683 0.000000 16 C 5.049665 5.043590 3.894442 2.590591 1.479806 17 C 5.782801 5.747590 4.992576 3.828012 2.451823 18 C 6.359960 5.892142 5.311068 4.373048 2.813284 19 C 5.837587 4.978812 4.516246 3.893488 2.433469 20 C 4.888973 3.912916 3.184988 2.686305 1.470031 21 C 5.479264 4.794429 2.598797 1.469543 1.584042 22 C 6.612152 6.178145 3.885783 2.621241 2.680536 23 C 8.507215 8.408619 6.088454 4.794685 4.887634 24 C 8.798053 8.382182 6.045973 4.836341 4.719551 25 C 10.197215 9.653512 7.328618 6.190760 5.947887 26 C 11.284953 10.870350 8.493521 7.334539 7.187546 27 C 12.576112 12.063371 9.702467 8.585472 8.355014 28 C 12.883697 12.173539 9.895921 8.853010 8.476708 29 C 11.951622 11.107608 8.922918 7.939281 7.462700 30 C 10.587687 9.804337 7.595576 6.570090 6.132500 31 C 14.279852 13.510276 11.257006 10.248042 9.831923 32 H 1.080203 3.136216 4.463173 4.873808 5.430819 33 H 3.150208 1.079563 2.876746 4.063630 4.431541 34 H 5.116911 5.456641 4.160547 2.759514 2.219742 35 H 7.420847 6.942918 6.348360 5.372677 3.805413 36 H 5.952776 4.892955 2.757011 2.178425 2.211828 37 H 9.280724 9.332496 7.031600 5.735944 5.864773 38 H 11.217744 10.982129 8.579954 7.388740 7.383742 39 H 13.428847 12.998966 10.608281 9.477516 9.304217 40 H 12.375981 11.388639 9.316535 8.419472 7.843658 41 H 9.910730 8.999222 6.899668 5.948116 5.403844 42 H 4.145441 2.666269 1.086398 2.176400 2.905389 43 H 3.904057 3.175200 1.093001 2.120647 3.560892 16 17 18 19 20 16 C 0.000000 17 C 1.346400 0.000000 18 C 2.412866 1.449181 0.000000 19 C 2.772657 2.381077 1.350118 0.000000 20 C 2.440518 2.730526 2.350614 1.335755 0.000000 21 C 2.639634 3.732630 4.054904 3.638293 2.644943 22 C 3.100835 4.135081 4.640672 4.578013 3.861023 23 C 4.748730 5.590583 6.309197 6.615004 6.126465 24 C 4.819489 5.536635 5.946702 6.131992 5.729640 25 C 6.056385 6.587653 6.803326 7.013544 6.773147 26 C 7.171316 7.702982 8.028572 8.334918 8.100416 27 C 8.360274 8.780149 8.970203 9.279263 9.146608 28 C 8.592861 8.894766 8.856884 9.087518 9.061624 29 C 7.696761 7.958160 7.771407 7.899741 7.904293 30 C 6.388363 6.754652 6.668520 6.773200 6.673097 31 C 9.949681 10.175355 10.051852 10.286623 10.334659 32 H 5.578464 6.237955 6.942754 6.575148 5.731854 33 H 5.522768 6.137473 6.035395 4.945650 3.930585 34 H 1.082034 2.111733 3.398040 3.854525 3.429477 35 H 3.307182 2.186103 1.088457 2.159849 3.326935 36 H 3.478977 4.385731 4.370531 3.695257 2.711667 37 H 5.577237 6.363965 7.170123 7.581720 7.136636 38 H 7.269968 7.892168 8.399062 8.758049 8.443333 39 H 9.244643 9.674443 9.935723 10.295182 10.154463 40 H 8.157301 8.315799 7.942385 7.995536 8.094887 41 H 5.797386 6.124767 5.884041 5.863859 5.783383 42 H 4.304754 5.247015 5.269387 4.266103 2.962133 43 H 4.680912 5.880290 6.294736 5.549963 4.219312 21 22 23 24 25 21 C 0.000000 22 C 1.477153 0.000000 23 C 3.889247 2.423875 0.000000 24 C 3.612190 2.217251 1.367359 0.000000 25 C 4.863768 3.588606 2.539930 1.475898 0.000000 26 C 6.093502 4.721505 3.029757 2.508581 1.400429 27 C 7.278760 5.973958 4.411035 3.779784 2.421913 28 C 7.450187 6.309385 5.210520 4.270784 2.795020 29 C 6.490087 5.520760 4.950574 3.765075 2.421810 30 C 5.130558 4.135884 3.768306 2.485931 1.399889 31 C 8.828361 7.727489 6.621910 5.706215 4.230465 32 H 6.304971 7.325801 9.050345 9.461564 10.889517 33 H 5.010963 6.462649 8.797730 8.609886 9.786091 34 H 2.962573 3.079932 4.316067 4.690238 6.019623 35 H 4.885590 5.277362 6.696234 6.245539 6.910646 36 H 1.085143 2.128387 4.478822 3.909770 4.946426 37 H 4.932025 3.482960 1.080076 2.210875 2.943508 38 H 6.288648 4.841024 2.738701 2.738054 2.162304 39 H 8.220196 6.865902 5.072833 4.653786 3.404691 40 H 6.950818 6.156485 5.889955 4.632648 3.404650 41 H 4.480472 3.741649 4.033847 2.677736 2.146991 42 H 2.758378 4.154022 6.488021 6.216863 7.367254 43 H 3.076821 4.111413 6.090112 6.144390 7.429961 26 27 28 29 30 26 C 0.000000 27 C 1.385499 0.000000 28 C 2.408199 1.399635 0.000000 29 C 2.787589 2.425000 1.399015 0.000000 30 C 2.412719 2.787793 2.408279 1.386057 0.000000 31 C 3.720288 2.454083 1.435445 2.454698 3.721192 32 H 11.919408 13.236861 13.612976 12.730848 11.357124 33 H 11.056818 12.181235 12.176271 11.041140 9.793278 34 H 6.990313 8.252270 8.658586 7.906466 6.579375 35 H 8.089378 8.909643 8.703881 7.628216 6.658072 36 H 6.250210 7.318785 7.318924 6.247358 4.960132 37 H 2.923911 4.254136 5.283873 5.303716 4.304047 38 H 1.084356 2.131402 3.384877 3.871783 3.401476 39 H 2.147076 1.083965 2.156788 3.406798 3.871741 40 H 3.871655 3.406926 2.156191 1.084074 2.147688 41 H 3.391951 3.871096 3.392890 2.145205 1.083341 42 H 8.609904 9.729997 9.774179 8.704791 7.438240 43 H 8.498950 9.723534 10.003530 9.119242 7.804227 31 32 33 34 35 31 C 0.000000 32 H 15.022080 0.000000 33 H 13.465026 4.165620 0.000000 34 H 10.046790 5.512274 6.079388 0.000000 35 H 9.809028 7.970292 7.032239 4.190593 0.000000 36 H 8.636632 6.876032 4.876299 3.972017 5.134146 37 H 6.623884 9.745224 9.775787 5.018223 7.497469 38 H 4.583468 11.782907 11.262607 6.929071 8.530744 39 H 2.674934 14.052410 13.153483 9.056228 9.862591 40 H 2.676019 13.196891 11.227918 8.490020 7.722312 41 H 4.597152 10.724849 8.921395 6.142484 5.904890 42 H 11.081801 5.194619 2.573167 4.781403 6.252577 43 H 11.366284 4.810905 3.530162 4.758653 7.315567 36 37 38 39 40 36 H 0.000000 37 H 5.551285 0.000000 38 H 6.588965 2.281054 0.000000 39 H 8.308906 4.708381 2.454776 0.000000 40 H 6.577696 6.321372 4.955819 4.301701 0.000000 41 H 4.180319 4.774923 4.295212 4.955047 2.476677 42 H 2.493525 7.494860 8.824149 10.685833 8.982358 43 H 3.218114 6.969088 8.504731 10.575850 9.574868 41 42 43 41 H 0.000000 42 H 6.643162 0.000000 43 H 7.203936 1.776959 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3249883 0.0642606 0.0618946 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.0061205359 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2862.9719995129 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ 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-94797.chk" B after Tr= -0.000026 0.000008 -0.000008 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36561243. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 731. Iteration 1 A*A^-1 deviation from orthogonality is 3.33D-15 for 2863 1721. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 731. Iteration 1 A^-1*A deviation from orthogonality is 2.32D-15 for 3238 3114. Error on total polarization charges = 0.00838 SCF Done: E(RwB97XD) = -1754.31092692 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 0.000001641 -0.000000437 0.000000129 2 9 -0.000000304 -0.000002467 -0.000000152 3 9 -0.000001249 0.000001168 -0.000000149 4 8 0.000001700 0.000000607 -0.000000032 5 1 0.000001601 0.000000499 0.000000234 6 7 0.000000600 0.000001860 -0.000000059 7 7 0.000001252 0.000001335 0.000000174 8 7 0.000000468 0.000001833 0.000000166 9 7 -0.000000092 -0.000000016 -0.000000177 10 7 -0.000001728 -0.000001417 -0.000000342 11 6 0.000000972 0.000001362 0.000000354 12 6 -0.000000074 0.000001892 0.000000178 13 6 0.000000411 0.000001941 0.000000189 14 6 -0.000000107 0.000000454 0.000000063 15 6 -0.000000012 0.000000345 0.000000072 16 6 -0.000000011 -0.000000733 -0.000000072 17 6 -0.000000104 -0.000001950 -0.000000064 18 6 -0.000001529 -0.000001150 -0.000000169 19 6 -0.000001942 -0.000000213 -0.000000200 20 6 -0.000001210 -0.000000129 -0.000000049 21 6 0.000000306 0.000000642 0.000000047 22 6 0.000000366 0.000000246 0.000000183 23 6 0.000001544 -0.000000628 -0.000000051 24 6 0.000000486 -0.000000396 0.000000057 25 6 0.000000058 -0.000000571 0.000000019 26 6 0.000000665 -0.000000954 -0.000000191 27 6 0.000000131 -0.000001110 0.000000022 28 6 -0.000000873 -0.000001167 -0.000000377 29 6 -0.000001363 -0.000000593 -0.000000124 30 6 -0.000000914 -0.000000774 -0.000000167 31 6 -0.000001127 -0.000001134 0.000000274 32 1 0.000001631 0.000001092 0.000000167 33 1 -0.000000707 0.000002419 0.000000125 34 1 0.000000882 -0.000000917 -0.000000027 35 1 -0.000001892 -0.000001968 -0.000000221 36 1 -0.000000455 0.000001053 0.000000100 37 1 0.000001872 -0.000001069 0.000000089 38 1 0.000001324 -0.000001074 0.000000051 39 1 0.000000543 -0.000001422 -0.000000017 40 1 -0.000002117 -0.000000625 -0.000000194 41 1 -0.000001316 -0.000000250 -0.000000155 42 1 -0.000000325 0.000002143 0.000000110 43 1 0.000000998 0.000002272 0.000000189 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002467 RMS 0.000000973 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 0.000000078 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= 5.23D-11 DEPred=-6.31D-11 R=-8.29D-01 Trust test=-8.29D-01 RLast= 2.08D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 -1 0 -1 -1 0 0 -1 0 0 0 -1 -1 -1 0 -1 -1 0 0 -1 ITU= 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 ITU= 0 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 0 0 -1 -1 0 -1 -1 ITU= 0 -1 0 0 0 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 -1 -1 0 0 Eigenvalues --- 0.00221 0.00268 0.00364 0.00982 0.01164 Eigenvalues --- 0.01276 0.01558 0.01590 0.01688 0.01818 Eigenvalues --- 0.01867 0.01975 0.01990 0.02057 0.02102 Eigenvalues --- 0.02117 0.02144 0.02158 0.02165 0.02198 Eigenvalues --- 0.02212 0.02226 0.02257 0.02274 0.02391 Eigenvalues --- 0.02466 0.02530 0.02553 0.02601 0.02808 Eigenvalues --- 0.03241 0.03550 0.05079 0.05411 0.05500 Eigenvalues --- 0.05827 0.06322 0.06630 0.07126 0.07309 Eigenvalues --- 0.07927 0.08263 0.09242 0.10426 0.12347 Eigenvalues --- 0.13162 0.15153 0.15855 0.15914 0.15969 Eigenvalues --- 0.15994 0.16002 0.16010 0.16038 0.16131 Eigenvalues --- 0.16734 0.17801 0.19288 0.20636 0.20838 Eigenvalues --- 0.22017 0.22683 0.22863 0.22987 0.23846 Eigenvalues --- 0.24036 0.24290 0.24661 0.24779 0.25018 Eigenvalues --- 0.25125 0.25535 0.25858 0.26033 0.28261 Eigenvalues --- 0.29539 0.30095 0.30459 0.30981 0.32474 Eigenvalues --- 0.33237 0.34041 0.34414 0.34843 0.35014 Eigenvalues --- 0.35158 0.35204 0.35291 0.35391 0.35418 Eigenvalues --- 0.35447 0.35474 0.35625 0.35705 0.35792 Eigenvalues --- 0.36005 0.36223 0.36906 0.40672 0.42211 Eigenvalues --- 0.42425 0.42616 0.44231 0.45842 0.46643 Eigenvalues --- 0.46832 0.47933 0.48364 0.49100 0.50498 Eigenvalues --- 0.51287 0.51421 0.52036 0.52742 0.53523 Eigenvalues --- 0.55032 0.56215 0.56862 0.58200 0.61259 Eigenvalues --- 0.64732 0.68179 1.28582 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 187 186 185 184 183 182 181 180 179 178 RFO step: Lambda=-9.39983785D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.52814 0.47186 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003524 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29304 0.00000 0.00000 0.00000 0.00000 3.29304 R2 3.24018 -0.00000 -0.00000 -0.00000 -0.00000 3.24018 R3 2.53678 0.00000 0.00000 0.00000 0.00000 2.53678 R4 2.55221 0.00000 -0.00000 0.00000 -0.00000 2.55221 R5 1.84800 -0.00000 -0.00000 -0.00000 -0.00000 1.84800 R6 2.60080 0.00000 0.00000 -0.00000 -0.00000 2.60080 R7 2.55997 0.00000 0.00000 0.00000 0.00000 2.55997 R8 2.49910 0.00000 0.00000 0.00000 0.00000 2.49910 R9 2.55995 -0.00000 -0.00000 -0.00000 -0.00000 2.55995 R10 2.49648 -0.00000 -0.00000 -0.00000 -0.00000 2.49648 R11 2.53354 -0.00000 -0.00000 -0.00000 -0.00000 2.53354 R12 2.74557 -0.00000 0.00000 -0.00000 0.00000 2.74557 R13 2.45942 -0.00000 -0.00000 -0.00000 -0.00000 2.45942 R14 2.60205 -0.00000 0.00000 -0.00000 0.00000 2.60205 R15 2.19169 -0.00000 -0.00000 -0.00000 -0.00000 2.19169 R16 2.04129 0.00000 -0.00000 0.00000 0.00000 2.04129 R17 2.04008 -0.00000 0.00000 -0.00000 0.00000 2.04008 R18 2.86815 0.00000 0.00000 0.00000 0.00000 2.86815 R19 2.05299 0.00000 0.00000 -0.00000 0.00000 2.05299 R20 2.06547 0.00000 0.00000 0.00000 0.00000 2.06547 R21 2.96816 0.00000 -0.00000 0.00000 -0.00000 2.96816 R22 2.77703 -0.00000 0.00000 0.00000 0.00000 2.77703 R23 2.79643 -0.00000 0.00000 -0.00000 0.00000 2.79643 R24 2.77796 0.00000 0.00000 0.00000 0.00000 2.77796 R25 2.99341 -0.00000 -0.00000 -0.00000 -0.00000 2.99341 R26 2.54433 -0.00000 -0.00000 -0.00000 -0.00000 2.54433 R27 2.04475 -0.00000 0.00000 -0.00000 -0.00000 2.04475 R28 2.73856 0.00000 0.00000 0.00000 0.00000 2.73856 R29 2.55135 -0.00000 -0.00000 0.00000 -0.00000 2.55135 R30 2.05689 -0.00000 -0.00000 -0.00000 -0.00000 2.05689 R31 2.52421 0.00000 -0.00000 0.00000 -0.00000 2.52421 R32 2.79141 -0.00000 0.00000 0.00000 0.00000 2.79141 R33 2.05062 0.00000 -0.00000 0.00000 0.00000 2.05062 R34 2.58393 0.00000 -0.00000 -0.00000 -0.00000 2.58393 R35 2.04105 0.00000 0.00000 0.00000 0.00000 2.04105 R36 2.78904 0.00000 -0.00000 -0.00000 -0.00000 2.78904 R37 2.64643 -0.00000 -0.00000 -0.00000 -0.00000 2.64643 R38 2.64541 -0.00000 -0.00000 -0.00000 -0.00000 2.64541 R39 2.61821 0.00000 0.00000 0.00000 0.00000 2.61821 R40 2.04914 0.00000 0.00000 0.00000 0.00000 2.04914 R41 2.64493 -0.00000 -0.00000 -0.00000 -0.00000 2.64493 R42 2.04840 0.00000 0.00000 0.00000 0.00000 2.04840 R43 2.64376 0.00000 0.00000 0.00000 0.00000 2.64376 R44 2.71260 0.00000 0.00000 0.00000 0.00000 2.71260 R45 2.61927 0.00000 0.00000 0.00000 0.00000 2.61927 R46 2.04860 -0.00000 -0.00000 -0.00000 -0.00000 2.04860 R47 2.04722 0.00000 0.00000 0.00000 0.00000 2.04722 A1 1.55382 -0.00000 -0.00000 -0.00000 -0.00000 1.55382 A2 1.86579 0.00000 -0.00000 0.00000 0.00000 1.86579 A3 1.79398 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D109 0.00090 0.00000 0.00000 -0.00000 0.00000 0.00090 D110 3.14146 -0.00000 -0.00000 0.00000 0.00000 3.14146 D111 -3.13897 0.00000 0.00000 -0.00000 0.00000 -3.13897 D112 0.00159 -0.00000 0.00000 -0.00000 0.00000 0.00159 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000174 0.000006 NO RMS Displacement 0.000035 0.000004 NO Predicted change in Energy=-3.871718D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.698570 5.255641 7.297014 2 9 0 -1.098337 8.020815 3.889120 3 9 0 3.916383 9.708291 4.006366 4 8 0 3.114793 5.639120 4.848458 5 1 0 3.293446 5.419489 3.912420 6 7 0 5.245584 7.458539 0.932379 7 7 0 4.379202 6.034002 2.446639 8 7 0 4.970333 7.082097 3.068883 9 7 0 2.057528 7.509890 8.469826 10 7 0 -0.507606 9.397669 15.390538 11 6 0 4.568168 6.309401 1.168476 12 6 0 5.475831 7.918210 2.150823 13 6 0 4.955340 7.170381 4.519015 14 6 0 3.553380 6.928343 5.047705 15 6 0 2.441457 8.032682 4.942317 16 6 0 1.081350 7.560673 4.600052 17 6 0 0.135996 8.437647 4.212738 18 6 0 0.376348 9.857370 4.376276 19 6 0 1.664924 10.258622 4.339033 20 6 0 2.680432 9.398547 4.454163 21 6 0 3.101044 7.551047 6.299580 22 6 0 2.320426 6.882276 7.360410 23 6 0 1.044165 5.475835 8.866481 24 6 0 1.333847 6.725496 9.339876 25 6 0 0.939461 7.282821 10.648357 26 6 0 0.403345 6.470803 11.655534 27 6 0 0.027319 7.009767 12.875260 28 6 0 0.189796 8.380475 13.107075 29 6 0 0.730958 9.201229 12.111710 30 6 0 1.101441 8.651342 10.894532 31 6 0 -0.195896 8.943263 14.370014 32 1 0 4.204472 5.657413 0.387787 33 1 0 5.989643 8.831506 2.410333 34 1 0 0.851261 6.506390 4.679707 35 1 0 -0.454285 10.488421 4.687020 36 1 0 3.741166 8.326415 6.707726 37 1 0 0.481576 4.685496 9.341269 38 1 0 0.286055 5.404501 11.497199 39 1 0 -0.385576 6.374027 13.650071 40 1 0 0.857394 10.262428 12.293608 41 1 0 1.521067 9.280562 10.118887 42 1 0 5.341371 8.145068 4.804018 43 1 0 5.601831 6.391988 4.932303 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.204096 0.000000 3 F 5.964323 5.292329 0.000000 4 O 2.854500 4.933889 4.231999 0.000000 5 H 3.745124 5.104429 4.334825 0.977917 0.000000 6 N 7.612007 7.021667 4.034546 4.815209 4.104780 7 N 5.596229 6.002634 4.018377 2.742882 1.924840 8 N 5.649554 6.195380 2.981037 2.948236 2.507542 9 N 2.566316 5.586001 5.311383 4.210926 5.164032 10 N 9.355679 11.598591 12.217509 11.763669 12.728751 11 C 6.848648 6.514608 4.475589 4.012960 3.153743 12 C 6.916665 6.800874 3.013189 4.248057 3.756280 13 C 4.689356 6.145488 2.789845 2.416797 2.489071 14 C 3.361196 4.916735 2.990698 1.376282 1.906064 15 C 3.715970 3.693171 2.420553 2.488238 2.935192 16 C 3.601074 2.338417 3.605848 2.808729 3.154500 17 C 4.698889 1.342406 3.993552 4.136318 4.378237 18 C 5.608466 2.405193 3.562429 5.051304 5.330986 19 C 5.812108 3.584106 2.341495 4.868412 5.123602 20 C 5.119524 4.061590 1.350569 3.804921 4.062287 21 C 2.868918 4.864751 3.252278 2.400293 3.206102 22 C 1.742603 5.003405 4.667232 2.913136 3.869774 23 C 1.714631 5.986766 7.055781 4.523126 5.441062 24 C 2.542986 6.107709 6.634221 4.952253 5.916330 25 C 3.989637 7.098207 7.672093 6.408794 7.374693 26 C 4.706477 8.060693 9.018456 7.374275 8.331492 27 C 6.081683 9.112631 10.053066 8.708658 9.671043 28 C 6.767407 9.314469 9.923379 9.180162 10.146022 29 C 6.299621 8.505920 8.723568 8.433630 9.385960 30 C 4.982919 7.369694 7.515842 7.048552 7.999979 31 C 8.198469 10.560041 11.175925 10.608395 11.573840 32 H 7.360596 6.779733 5.439368 4.591875 3.648234 33 H 7.421575 7.285842 2.759435 4.939691 4.600827 34 H 3.022020 2.592188 4.483361 2.429858 2.781070 35 H 6.231278 2.672177 4.491618 6.023296 6.351343 36 H 3.734850 5.608807 3.039347 3.327277 4.057636 37 H 2.446450 6.583799 8.092438 5.294202 6.157740 38 H 4.433837 8.163608 9.370937 7.229284 8.159258 39 H 6.779069 9.924521 11.073627 9.500582 10.453142 40 H 7.123302 8.915443 8.851150 9.049921 9.981619 41 H 4.918786 6.874463 6.579013 6.601324 7.521266 42 H 5.275776 6.505560 2.260643 3.352521 3.523879 43 H 4.703041 6.973776 3.833531 2.599846 2.704544 6 7 8 9 10 6 N 0.000000 7 N 2.252311 0.000000 8 N 2.186807 1.354668 0.000000 9 N 8.184098 6.621722 6.151229 0.000000 10 N 15.681129 14.238668 13.681844 7.618390 0.000000 11 C 1.354677 1.321081 2.090537 7.813719 15.413239 12 C 1.322467 2.200077 1.340690 7.195924 14.604122 13 C 3.609881 2.432701 1.452894 4.911363 12.369099 14 C 4.481136 2.871824 2.438674 3.779773 11.382590 15 C 4.926700 3.738714 3.287640 3.586647 10.941914 16 C 5.550054 4.224185 4.206863 3.991322 11.060466 17 C 6.150391 5.186658 5.149440 4.761914 11.237396 18 C 6.428396 5.862123 5.524139 5.009410 11.059234 19 C 5.680395 5.366179 4.757029 4.977260 11.295879 20 C 4.769340 4.270379 3.539574 4.481137 11.391571 21 C 5.780524 4.333620 3.761855 2.408441 9.953788 22 C 7.085776 5.394746 5.047686 1.301468 8.877382 23 C 9.194184 7.255922 7.183802 2.306864 7.768661 24 C 9.301884 7.567633 7.257861 1.376944 6.866001 25 C 10.628914 8.981066 8.587004 2.459193 5.390256 26 C 11.807158 10.040020 9.744826 3.736946 4.831834 27 C 13.040863 11.342273 10.981969 4.876446 3.509251 28 C 13.214923 11.691961 11.193954 5.074487 2.595237 29 C 12.181800 10.805304 10.209590 4.228916 3.510462 30 C 10.855469 9.431919 8.869703 2.845385 4.833229 31 C 14.573406 13.098176 12.564610 6.476473 1.159791 32 H 2.150476 2.100290 3.131220 8.565068 16.164025 33 H 2.150119 3.228136 2.129111 7.343409 14.526545 34 H 5.853130 4.201918 4.460150 4.102085 11.177116 35 H 7.467666 6.944333 6.606655 5.430513 10.759083 36 H 6.030848 4.880482 4.037370 2.570281 9.725784 37 H 10.054600 8.034045 8.076847 3.349663 7.731540 38 H 11.850376 9.953027 9.787404 4.090937 5.633239 39 H 13.950836 12.179311 11.880600 5.838996 3.490921 40 H 12.497821 11.280315 10.588971 4.861902 3.493138 41 H 10.078876 8.807524 8.150659 2.478401 5.649737 42 H 3.933203 3.307507 2.068398 4.962381 12.159521 43 H 4.154977 2.793116 2.085035 5.130873 12.479344 11 12 13 14 15 11 C 0.000000 12 C 2.092158 0.000000 13 C 3.480991 2.537419 0.000000 14 C 4.057254 3.614911 1.517758 0.000000 15 C 4.662024 4.124678 2.691162 1.570682 0.000000 16 C 5.049683 5.043611 3.894444 2.590591 1.479807 17 C 5.782829 5.747621 4.992580 3.828013 2.451823 18 C 6.359986 5.892173 5.311069 4.373048 2.813284 19 C 5.837603 4.978836 4.516245 3.893487 2.433468 20 C 4.888978 3.912931 3.184986 2.686306 1.470031 21 C 5.479267 4.794435 2.598794 1.469543 1.584042 22 C 6.612154 6.178150 3.885783 2.621241 2.680533 23 C 8.507216 8.408622 6.088452 4.794683 4.887633 24 C 8.798054 8.382188 6.045977 4.836342 4.719540 25 C 10.197215 9.653520 7.328626 6.190761 5.947871 26 C 11.284955 10.870356 8.493526 7.334539 7.187535 27 C 12.576113 12.063379 9.702475 8.585473 8.354999 28 C 12.883696 12.173549 9.895934 8.853012 8.476686 29 C 11.951620 11.107620 8.922935 7.939284 7.462674 30 C 10.587685 9.804347 7.595592 6.570093 6.132475 31 C 14.279851 13.510287 11.257021 10.248044 9.831900 32 H 1.080203 3.136216 4.463173 4.873809 5.430825 33 H 3.150208 1.079563 2.876745 4.063637 4.431556 34 H 5.116927 5.456660 4.160549 2.759513 2.219742 35 H 7.420876 6.942950 6.348359 5.372674 3.805411 36 H 5.952778 4.892960 2.757007 2.178425 2.211829 37 H 9.280725 9.332499 7.031597 5.735942 5.864773 38 H 11.217747 10.982133 8.579953 7.388739 7.383736 39 H 13.428849 12.998973 10.608287 9.477517 9.304205 40 H 12.375978 11.388652 9.316556 8.419475 7.843628 41 H 9.910726 8.999234 6.899686 5.948119 5.403814 42 H 4.145441 2.666269 1.086398 2.176400 2.905384 43 H 3.904058 3.175194 1.093001 2.120648 3.560890 16 17 18 19 20 16 C 0.000000 17 C 1.346399 0.000000 18 C 2.412866 1.449182 0.000000 19 C 2.772656 2.381076 1.350118 0.000000 20 C 2.440518 2.730526 2.350614 1.335755 0.000000 21 C 2.639630 3.732624 4.054897 3.638289 2.644945 22 C 3.100823 4.135064 4.640655 4.578003 3.861023 23 C 4.748721 5.590566 6.309182 6.614997 6.126467 24 C 4.819461 5.536592 5.946660 6.131967 5.729632 25 C 6.056345 6.587592 6.803264 7.013505 6.773132 26 C 7.171286 7.702932 8.028522 8.334887 8.100405 27 C 8.360236 8.780088 8.970139 9.279223 9.146593 28 C 8.592810 8.894683 8.856798 9.087463 9.061601 29 C 7.696700 7.958065 7.771307 7.899675 7.904265 30 C 6.388305 6.754563 6.668428 6.773140 6.673072 31 C 9.949627 10.175267 10.051759 10.286564 10.334634 32 H 5.578482 6.237984 6.942781 6.575163 5.731857 33 H 5.522791 6.137506 6.035429 4.945679 3.930605 34 H 1.082034 2.111733 3.398040 3.854523 3.429476 35 H 3.307181 2.186104 1.088457 2.159849 3.326935 36 H 3.478975 4.385726 4.370524 3.695255 2.711673 37 H 5.577231 6.363952 7.170112 7.581715 7.136639 38 H 7.269952 7.892139 8.399032 8.758030 8.443328 39 H 9.244612 9.674390 9.935667 10.295147 10.154450 40 H 8.157232 8.315690 7.942268 7.995459 8.094853 41 H 5.797319 6.124666 5.883934 5.863788 5.783351 42 H 4.304752 5.247013 5.269383 4.266097 2.962128 43 H 4.680914 5.880293 6.294737 5.549961 4.219311 21 22 23 24 25 21 C 0.000000 22 C 1.477153 0.000000 23 C 3.889247 2.423875 0.000000 24 C 3.612190 2.217251 1.367359 0.000000 25 C 4.863769 3.588606 2.539930 1.475897 0.000000 26 C 6.093501 4.721504 3.029758 2.508581 1.400429 27 C 7.278760 5.973957 4.411035 3.779784 2.421913 28 C 7.450188 6.309385 5.210520 4.270784 2.795020 29 C 6.490090 5.520760 4.950572 3.765075 2.421810 30 C 5.130561 4.135884 3.768305 2.485931 1.399889 31 C 8.828363 7.727489 6.621910 5.706215 4.230465 32 H 6.304973 7.325803 9.050346 9.461563 10.889515 33 H 5.010970 6.462656 8.797735 8.609895 9.786102 34 H 2.962570 3.079920 4.316056 4.690210 6.019585 35 H 4.885579 5.277339 6.696213 6.245485 6.910566 36 H 1.085143 2.128388 4.478822 3.909775 4.946434 37 H 4.932024 3.482960 1.080076 2.210875 2.943507 38 H 6.288645 4.841022 2.738703 2.738053 2.162304 39 H 8.220196 6.865901 5.072833 4.653786 3.404691 40 H 6.950822 6.156486 5.889953 4.632647 3.404650 41 H 4.480476 3.741650 4.033845 2.677736 2.146991 42 H 2.758375 4.154021 6.488019 6.216867 7.367264 43 H 3.076816 4.111412 6.090108 6.144397 7.429977 26 27 28 29 30 26 C 0.000000 27 C 1.385499 0.000000 28 C 2.408199 1.399635 0.000000 29 C 2.787589 2.425000 1.399015 0.000000 30 C 2.412719 2.787793 2.408279 1.386057 0.000000 31 C 3.720289 2.454083 1.435446 2.454698 3.721193 32 H 11.919408 13.236859 13.612970 12.730840 11.357117 33 H 11.056826 12.181246 12.176286 11.041158 9.793295 34 H 6.990284 8.252234 8.658537 7.906409 6.579321 35 H 8.089312 8.909559 8.703769 7.628085 6.657954 36 H 6.250212 7.318791 7.318935 6.247375 4.960149 37 H 2.923913 4.254136 5.283872 5.303713 4.304044 38 H 1.084356 2.131402 3.384877 3.871783 3.401476 39 H 2.147076 1.083965 2.156788 3.406798 3.871741 40 H 3.871655 3.406926 2.156191 1.084074 2.147689 41 H 3.391951 3.871096 3.392890 2.145205 1.083341 42 H 8.609909 9.730005 9.774195 8.704811 7.438258 43 H 8.498960 9.723549 10.003554 9.119272 7.804254 31 32 33 34 35 31 C 0.000000 32 H 15.022074 0.000000 33 H 13.465042 4.165620 0.000000 34 H 10.046738 5.512291 6.079407 0.000000 35 H 9.808907 7.970323 7.032274 4.190593 0.000000 36 H 8.636644 6.876034 4.876306 3.972015 5.134134 37 H 6.623883 9.745225 9.775790 5.018216 7.497453 38 H 4.583468 11.782910 11.262611 6.929056 8.530702 39 H 2.674934 14.052410 13.153491 9.056198 9.862517 40 H 2.676019 13.196880 11.227940 8.489955 7.722159 41 H 4.597152 10.724839 8.921415 6.142423 5.904754 42 H 11.081819 5.194618 2.573166 4.781402 6.252569 43 H 11.366312 4.810908 3.530153 4.758656 7.315563 36 37 38 39 40 36 H 0.000000 37 H 5.551285 0.000000 38 H 6.588962 2.281059 0.000000 39 H 8.308909 4.708382 2.454777 0.000000 40 H 6.577717 6.321369 4.955819 4.301701 0.000000 41 H 4.180342 4.774920 4.295211 4.955047 2.476677 42 H 2.493521 7.494857 8.824148 10.685839 8.982384 43 H 3.218106 6.969083 8.504732 10.575862 9.574904 41 42 43 41 H 0.000000 42 H 6.643185 0.000000 43 H 7.203968 1.776959 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3249895 0.0642608 0.0618946 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.0069582523 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2862.9728372114 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ 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-94797.chk" B after Tr= 0.000014 -0.000005 0.000004 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36561243. Iteration 1 A*A^-1 deviation from unit magnitude is 4.33D-15 for 2652. Iteration 1 A*A^-1 deviation from orthogonality is 2.01D-15 for 2249 2166. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 2652. Iteration 1 A^-1*A deviation from orthogonality is 1.81D-15 for 2433 2010. Error on total polarization charges = 0.00838 SCF Done: E(RwB97XD) = -1754.31092692 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 0.000001592 -0.000000338 0.000000082 2 9 -0.000000249 -0.000002445 -0.000000161 3 9 -0.000001274 0.000001095 -0.000000111 4 8 0.000001526 0.000000640 0.000000126 5 1 0.000001653 0.000000591 0.000000158 6 7 0.000000389 0.000001855 0.000000149 7 7 0.000001241 0.000001283 0.000000159 8 7 0.000000503 0.000001836 0.000000166 9 7 -0.000000020 -0.000000039 -0.000000065 10 7 -0.000001611 -0.000001429 -0.000000265 11 6 0.000001103 0.000001347 0.000000202 12 6 0.000000012 0.000001991 0.000000098 13 6 0.000000405 0.000001858 0.000000143 14 6 0.000000315 0.000000630 0.000000079 15 6 -0.000000199 0.000000226 -0.000000012 16 6 0.000000132 -0.000000851 -0.000000020 17 6 -0.000000360 -0.000001617 -0.000000097 18 6 -0.000001529 -0.000001373 -0.000000164 19 6 -0.000001755 -0.000000399 -0.000000189 20 6 -0.000001230 0.000000090 -0.000000020 21 6 0.000000164 0.000000613 0.000000034 22 6 0.000000424 0.000000207 0.000000101 23 6 0.000001441 -0.000000665 0.000000047 24 6 0.000000487 -0.000000407 0.000000033 25 6 0.000000060 -0.000000635 -0.000000018 26 6 0.000000606 -0.000000949 -0.000000068 27 6 0.000000143 -0.000001203 -0.000000061 28 6 -0.000000799 -0.000001084 -0.000000218 29 6 -0.000001323 -0.000000676 -0.000000179 30 6 -0.000000912 -0.000000604 -0.000000125 31 6 -0.000001314 -0.000001160 0.000000021 32 1 0.000001626 0.000001076 0.000000185 33 1 -0.000000697 0.000002425 0.000000103 34 1 0.000000854 -0.000000997 -0.000000002 35 1 -0.000001911 -0.000001953 -0.000000272 36 1 -0.000000481 0.000001074 0.000000049 37 1 0.000001904 -0.000001051 0.000000089 38 1 0.000001305 -0.000001061 0.000000040 39 1 0.000000537 -0.000001412 -0.000000029 40 1 -0.000002084 -0.000000618 -0.000000182 41 1 -0.000001309 -0.000000273 -0.000000119 42 1 -0.000000310 0.000002121 0.000000104 43 1 0.000000947 0.000002276 0.000000209 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002445 RMS 0.000000963 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 0.000000032 Search for a local minimum. Step number 188 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 188 DE= -3.00D-11 DEPred=-3.87D-11 R= 7.75D-01 Trust test= 7.75D-01 RLast= 9.81D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 -1 0 -1 -1 0 0 -1 0 0 0 -1 -1 -1 0 -1 -1 0 0 ITU= -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 ITU= -1 0 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 0 0 -1 -1 0 -1 ITU= -1 0 -1 0 0 0 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 -1 -1 0 Eigenvalues --- 0.00221 0.00268 0.00364 0.00982 0.01164 Eigenvalues --- 0.01276 0.01558 0.01590 0.01688 0.01818 Eigenvalues --- 0.01867 0.01975 0.01990 0.02057 0.02102 Eigenvalues --- 0.02117 0.02144 0.02158 0.02165 0.02198 Eigenvalues --- 0.02212 0.02226 0.02257 0.02274 0.02391 Eigenvalues --- 0.02466 0.02530 0.02553 0.02601 0.02808 Eigenvalues --- 0.03241 0.03550 0.05079 0.05411 0.05500 Eigenvalues --- 0.05827 0.06322 0.06630 0.07126 0.07309 Eigenvalues --- 0.07927 0.08263 0.09242 0.10426 0.12347 Eigenvalues --- 0.13162 0.15153 0.15855 0.15914 0.15969 Eigenvalues --- 0.15994 0.16002 0.16010 0.16038 0.16131 Eigenvalues --- 0.16734 0.17801 0.19288 0.20636 0.20838 Eigenvalues --- 0.22017 0.22683 0.22863 0.22987 0.23846 Eigenvalues --- 0.24036 0.24290 0.24661 0.24779 0.25018 Eigenvalues --- 0.25125 0.25535 0.25858 0.26033 0.28261 Eigenvalues --- 0.29539 0.30095 0.30459 0.30981 0.32474 Eigenvalues --- 0.33237 0.34041 0.34414 0.34843 0.35014 Eigenvalues --- 0.35158 0.35204 0.35291 0.35391 0.35418 Eigenvalues --- 0.35447 0.35474 0.35625 0.35705 0.35792 Eigenvalues --- 0.36005 0.36223 0.36906 0.40672 0.42211 Eigenvalues --- 0.42425 0.42616 0.44231 0.45842 0.46643 Eigenvalues --- 0.46832 0.47933 0.48364 0.49100 0.50498 Eigenvalues --- 0.51287 0.51421 0.52036 0.52742 0.53523 Eigenvalues --- 0.55032 0.56215 0.56862 0.58200 0.61259 Eigenvalues --- 0.64732 0.68179 1.28582 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 188 187 186 185 184 183 182 181 180 179 RFO step: Lambda=-1.53836489D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.21486859D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001426 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29304 0.00000 0.00000 0.00000 0.00000 3.29304 R2 3.24018 -0.00000 0.00000 -0.00000 -0.00000 3.24018 R3 2.53678 0.00000 0.00000 0.00000 0.00000 2.53678 R4 2.55221 0.00000 0.00000 -0.00000 -0.00000 2.55221 R5 1.84800 0.00000 0.00000 -0.00000 -0.00000 1.84800 R6 2.60080 -0.00000 0.00000 0.00000 0.00000 2.60080 R7 2.55997 0.00000 0.00000 0.00000 0.00000 2.55997 R8 2.49910 -0.00000 0.00000 -0.00000 -0.00000 2.49910 R9 2.55995 0.00000 0.00000 -0.00000 -0.00000 2.55995 R10 2.49648 -0.00000 0.00000 -0.00000 -0.00000 2.49648 R11 2.53354 -0.00000 0.00000 -0.00000 -0.00000 2.53354 R12 2.74557 -0.00000 0.00000 0.00000 0.00000 2.74557 R13 2.45942 -0.00000 0.00000 -0.00000 -0.00000 2.45942 R14 2.60205 -0.00000 0.00000 0.00000 0.00000 2.60205 R15 2.19169 -0.00000 0.00000 -0.00000 -0.00000 2.19169 R16 2.04129 -0.00000 0.00000 -0.00000 -0.00000 2.04129 R17 2.04008 -0.00000 0.00000 -0.00000 -0.00000 2.04008 R18 2.86815 0.00000 0.00000 0.00000 0.00000 2.86815 R19 2.05299 0.00000 0.00000 0.00000 0.00000 2.05299 R20 2.06547 0.00000 0.00000 0.00000 0.00000 2.06547 R21 2.96816 0.00000 0.00000 -0.00000 -0.00000 2.96816 R22 2.77703 -0.00000 0.00000 0.00000 0.00000 2.77703 R23 2.79643 -0.00000 0.00000 0.00000 0.00000 2.79643 R24 2.77796 -0.00000 0.00000 0.00000 0.00000 2.77796 R25 2.99341 -0.00000 0.00000 0.00000 0.00000 2.99341 R26 2.54433 -0.00000 0.00000 -0.00000 -0.00000 2.54433 R27 2.04475 -0.00000 0.00000 -0.00000 -0.00000 2.04475 R28 2.73856 0.00000 0.00000 0.00000 0.00000 2.73856 R29 2.55135 0.00000 0.00000 -0.00000 -0.00000 2.55135 R30 2.05689 -0.00000 0.00000 -0.00000 -0.00000 2.05689 R31 2.52421 0.00000 0.00000 -0.00000 -0.00000 2.52421 R32 2.79141 -0.00000 0.00000 0.00000 0.00000 2.79141 R33 2.05062 0.00000 0.00000 -0.00000 -0.00000 2.05062 R34 2.58393 0.00000 0.00000 0.00000 0.00000 2.58393 R35 2.04105 0.00000 0.00000 0.00000 0.00000 2.04105 R36 2.78904 -0.00000 0.00000 -0.00000 -0.00000 2.78904 R37 2.64643 -0.00000 0.00000 -0.00000 -0.00000 2.64643 R38 2.64541 -0.00000 0.00000 -0.00000 -0.00000 2.64541 R39 2.61821 0.00000 0.00000 0.00000 0.00000 2.61821 R40 2.04914 0.00000 0.00000 -0.00000 -0.00000 2.04914 R41 2.64493 0.00000 0.00000 0.00000 0.00000 2.64493 R42 2.04840 0.00000 0.00000 0.00000 0.00000 2.04840 R43 2.64376 0.00000 0.00000 0.00000 0.00000 2.64376 R44 2.71260 0.00000 0.00000 0.00000 0.00000 2.71260 R45 2.61927 0.00000 0.00000 0.00000 0.00000 2.61927 R46 2.04860 0.00000 0.00000 -0.00000 -0.00000 2.04860 R47 2.04722 0.00000 0.00000 0.00000 0.00000 2.04722 A1 1.55382 -0.00000 0.00000 -0.00000 -0.00000 1.55382 A2 1.86579 0.00000 0.00000 -0.00000 -0.00000 1.86579 A3 1.79398 -0.00000 0.00000 -0.00000 -0.00000 1.79398 A4 1.79334 -0.00000 0.00000 0.00000 0.00000 1.79334 A5 1.90975 0.00000 0.00000 -0.00000 -0.00000 1.90975 A6 2.09552 -0.00000 0.00000 0.00000 0.00000 2.09552 A7 2.27767 0.00000 0.00000 -0.00000 -0.00000 2.27767 A8 1.94989 0.00000 0.00000 -0.00000 -0.00000 1.94989 A9 2.00092 0.00000 0.00000 0.00000 0.00000 2.00092 A10 2.15845 -0.00000 0.00000 -0.00000 -0.00000 2.15845 A11 2.12382 0.00000 0.00000 0.00000 0.00000 2.12382 A12 1.92676 0.00000 0.00000 0.00000 0.00000 1.92676 A13 2.21229 0.00000 0.00000 0.00000 0.00000 2.21229 A14 2.14413 -0.00000 0.00000 -0.00000 -0.00000 2.14413 A15 1.92572 0.00000 0.00000 0.00000 0.00000 1.92572 A16 1.88882 -0.00000 0.00000 -0.00000 -0.00000 1.88882 A17 1.90501 -0.00000 0.00000 0.00000 0.00000 1.90501 A18 1.96050 -0.00000 0.00000 -0.00000 -0.00000 1.96050 A19 1.87661 -0.00000 0.00000 0.00000 0.00000 1.87661 A20 1.90664 0.00000 0.00000 -0.00000 -0.00000 1.90664 A21 1.97503 -0.00000 0.00000 0.00000 0.00000 1.97503 A22 2.00789 0.00000 0.00000 0.00000 0.00000 2.00789 A23 2.00664 0.00000 0.00000 0.00000 0.00000 2.00664 A24 2.11579 0.00000 0.00000 -0.00000 -0.00000 2.11579 A25 2.11004 -0.00000 0.00000 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2.07341 -0.00000 0.00000 -0.00000 -0.00000 2.07341 A64 2.08894 -0.00000 0.00000 -0.00000 -0.00000 2.08894 A65 2.09960 0.00000 0.00000 0.00000 0.00000 2.09960 A66 2.09463 -0.00000 0.00000 -0.00000 -0.00000 2.09463 A67 2.09625 -0.00000 0.00000 0.00000 0.00000 2.09625 A68 2.09265 0.00000 0.00000 -0.00000 -0.00000 2.09265 A69 2.09428 0.00000 0.00000 0.00000 0.00000 2.09428 A70 2.08913 -0.00000 0.00000 -0.00000 -0.00000 2.08913 A71 2.09442 -0.00000 0.00000 -0.00000 -0.00000 2.09442 A72 2.09963 0.00000 0.00000 0.00000 0.00000 2.09963 A73 2.10754 0.00000 0.00000 0.00000 0.00000 2.10754 A74 2.07912 -0.00000 0.00000 -0.00000 -0.00000 2.07912 A75 2.09653 -0.00000 0.00000 -0.00000 -0.00000 2.09653 A76 3.14130 -0.00000 0.00000 -0.00000 -0.00000 3.14130 A77 3.14161 -0.00000 0.00000 -0.00000 -0.00000 3.14161 D1 0.00755 0.00000 0.00000 -0.00000 -0.00000 0.00755 D2 3.13404 0.00000 0.00000 0.00000 0.00000 3.13404 D3 -0.00857 0.00000 0.00000 0.00000 0.00000 -0.00857 D4 3.12223 -0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00001 0.00001 2.44867 D42 -0.10132 0.00000 0.00000 0.00000 0.00000 -0.10131 D43 0.07859 -0.00000 0.00000 -0.00000 -0.00000 0.07858 D44 2.67211 -0.00000 0.00000 -0.00000 -0.00000 2.67211 D45 -2.39379 -0.00000 0.00000 -0.00000 -0.00000 -2.39380 D46 0.19973 -0.00000 0.00000 -0.00000 -0.00000 0.19973 D47 -2.89631 -0.00000 0.00000 -0.00001 -0.00001 -2.89632 D48 0.26217 -0.00000 0.00000 -0.00001 -0.00001 0.26216 D49 -0.27478 -0.00000 0.00000 -0.00000 -0.00000 -0.27479 D50 2.88370 0.00000 0.00000 -0.00000 -0.00000 2.88370 D51 2.28132 -0.00000 0.00000 -0.00001 -0.00001 2.28132 D52 -0.84338 0.00000 0.00000 -0.00001 -0.00001 -0.84339 D53 0.05887 0.00000 0.00000 0.00001 0.00001 0.05888 D54 3.08810 0.00000 0.00000 0.00001 0.00001 3.08811 D55 -2.51434 0.00000 0.00000 0.00001 0.00001 -2.51434 D56 0.51489 0.00000 0.00000 0.00000 0.00000 0.51489 D57 1.21942 0.00000 0.00000 0.00001 0.00001 1.21943 D58 -2.03453 0.00000 0.00000 0.00001 0.00001 -2.03452 D59 -0.22434 -0.00000 0.00000 0.00000 0.00000 -0.22434 D60 -2.56578 0.00000 0.00000 0.00000 0.00000 -2.56578 D61 2.28271 -0.00000 0.00000 -0.00000 -0.00000 2.28271 D62 -0.05874 -0.00000 0.00000 -0.00000 -0.00000 -0.05874 D63 3.13203 0.00000 0.00000 0.00000 0.00000 3.13203 D64 -0.20394 0.00000 0.00000 0.00000 0.00000 -0.20394 D65 -0.02665 0.00000 0.00000 0.00000 0.00000 -0.02665 D66 2.92057 -0.00000 0.00000 0.00000 0.00000 2.92057 D67 -2.83769 -0.00000 0.00000 0.00000 0.00000 -2.83769 D68 0.48449 -0.00000 0.00000 0.00000 0.00000 0.48450 D69 0.49456 0.00000 0.00000 0.00000 0.00000 0.49456 D70 -2.46645 0.00000 0.00000 0.00000 0.00000 -2.46645 D71 -0.25981 -0.00000 0.00000 -0.00000 -0.00000 -0.25981 D72 2.68904 -0.00000 0.00000 -0.00000 -0.00000 2.68904 D73 2.77083 0.00000 0.00000 -0.00001 -0.00001 2.77082 D74 -0.25482 0.00000 0.00000 -0.00000 -0.00000 -0.25482 D75 -0.06918 0.00000 0.00000 0.00001 0.00001 -0.06917 D76 3.05649 0.00000 0.00000 0.00001 0.00001 3.05650 D77 1.26320 -0.00000 0.00000 0.00001 0.00001 1.26321 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0.00000 0.00000 0.00000 3.13573 D97 -0.00478 -0.00000 0.00000 -0.00000 -0.00000 -0.00478 D98 -3.14010 -0.00000 0.00000 -0.00000 -0.00000 -3.14010 D99 3.12451 0.00000 0.00000 0.00000 0.00000 3.12451 D100 -0.01082 0.00000 0.00000 0.00000 0.00000 -0.01082 D101 -0.00135 0.00000 0.00000 -0.00000 -0.00000 -0.00135 D102 -3.13954 -0.00000 0.00000 -0.00000 -0.00000 -3.13954 D103 3.13399 0.00000 0.00000 0.00000 0.00000 3.13399 D104 -0.00420 0.00000 0.00000 0.00000 0.00000 -0.00420 D105 0.00328 0.00000 0.00000 0.00000 0.00000 0.00328 D106 -3.14003 0.00000 0.00000 0.00000 0.00000 -3.14003 D107 3.14146 0.00000 0.00000 0.00000 0.00000 3.14146 D108 -0.00185 0.00000 0.00000 0.00000 0.00000 -0.00185 D109 0.00090 -0.00000 0.00000 -0.00000 -0.00000 0.00090 D110 3.14146 -0.00000 0.00000 -0.00000 -0.00000 3.14146 D111 -3.13897 -0.00000 0.00000 -0.00000 -0.00000 -3.13897 D112 0.00159 -0.00000 0.00000 -0.00000 -0.00000 0.00159 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000088 0.000006 NO RMS Displacement 0.000014 0.000004 NO Predicted change in Energy=-3.575710D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.698587 5.255634 7.297018 2 9 0 -1.098343 8.020824 3.889161 3 9 0 3.916380 9.708287 4.006351 4 8 0 3.114795 5.639118 4.848454 5 1 0 3.293443 5.419489 3.912415 6 7 0 5.245584 7.458536 0.932371 7 7 0 4.379193 6.034005 2.446631 8 7 0 4.970330 7.082096 3.068875 9 7 0 2.057536 7.509887 8.469825 10 7 0 -0.507633 9.397678 15.390521 11 6 0 4.568160 6.309404 1.168468 12 6 0 5.475834 7.918206 2.150815 13 6 0 4.955342 7.170378 4.519007 14 6 0 3.553383 6.928340 5.047702 15 6 0 2.441463 8.032680 4.942321 16 6 0 1.081352 7.560675 4.600067 17 6 0 0.135994 8.437652 4.212767 18 6 0 0.376351 9.857375 4.376309 19 6 0 1.664928 10.258623 4.339053 20 6 0 2.680436 9.398545 4.454167 21 6 0 3.101055 7.551042 6.299580 22 6 0 2.320437 6.882271 7.360411 23 6 0 1.044178 5.475829 8.866483 24 6 0 1.333855 6.725493 9.339875 25 6 0 0.939463 7.282821 10.648353 26 6 0 0.403346 6.470804 11.655532 27 6 0 0.027314 7.009770 12.875254 28 6 0 0.189784 8.380480 13.107064 29 6 0 0.730945 9.201232 12.111698 30 6 0 1.101435 8.651343 10.894524 31 6 0 -0.195916 8.943270 14.370001 32 1 0 4.204459 5.657418 0.387779 33 1 0 5.989651 8.831498 2.410325 34 1 0 0.851261 6.506392 4.679719 35 1 0 -0.454276 10.488426 4.687067 36 1 0 3.741180 8.326408 6.707725 37 1 0 0.481590 4.685491 9.341271 38 1 0 0.286063 5.404500 11.497199 39 1 0 -0.385581 6.374030 13.650066 40 1 0 0.857375 10.262433 12.293593 41 1 0 1.521060 9.280562 10.118879 42 1 0 5.341373 8.145066 4.804010 43 1 0 5.601835 6.391986 4.932292 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.204093 0.000000 3 F 5.964328 5.292326 0.000000 4 O 2.854500 4.933893 4.231999 0.000000 5 H 3.745124 5.104436 4.334820 0.977917 0.000000 6 N 7.612010 7.021694 4.034541 4.815211 4.104782 7 N 5.596227 6.002645 4.018367 2.742880 1.924839 8 N 5.649553 6.195392 2.981032 2.948236 2.507543 9 N 2.566316 5.585975 5.311390 4.210927 5.164032 10 N 9.355679 11.598532 12.217516 11.763670 12.728751 11 C 6.848650 6.514629 4.475579 4.012961 3.153743 12 C 6.916667 6.800896 3.013188 4.248059 3.756282 13 C 4.689354 6.145492 2.789846 2.416797 2.489072 14 C 3.361195 4.916737 2.990700 1.376282 1.906063 15 C 3.715971 3.693171 2.420554 2.488238 2.935191 16 C 3.601074 2.338417 3.605846 2.808731 3.154503 17 C 4.698886 1.342407 3.993550 4.136321 4.378242 18 C 5.608463 2.405193 3.562429 5.051306 5.330990 19 C 5.812106 3.584106 2.341495 4.868412 5.123603 20 C 5.119525 4.061590 1.350569 3.804922 4.062286 21 C 2.868918 4.864746 3.252285 2.400294 3.206102 22 C 1.742603 5.003393 4.667239 2.913137 3.869775 23 C 1.714631 5.986746 7.055786 4.523126 5.441062 24 C 2.542987 6.107680 6.634227 4.952254 5.916330 25 C 3.989637 7.098167 7.672099 6.408795 7.374693 26 C 4.706477 8.060654 9.018462 7.374277 8.331493 27 C 6.081683 9.112585 10.053073 8.708659 9.671044 28 C 6.767407 9.314417 9.923385 9.180164 10.146022 29 C 6.299621 8.505868 8.723574 8.433630 9.385959 30 C 4.982919 7.369647 7.515848 7.048552 7.999978 31 C 8.198469 10.559985 11.175932 10.608397 11.573840 32 H 7.360598 6.779755 5.439356 4.591876 3.648234 33 H 7.421577 7.285864 2.759441 4.939693 4.600829 34 H 3.022021 2.592189 4.483359 2.429860 2.781072 35 H 6.231274 2.672178 4.491618 6.023297 6.351347 36 H 3.734849 5.608803 3.039360 3.327277 4.057636 37 H 2.446450 6.583779 8.092443 5.294202 6.157739 38 H 4.433837 8.163576 9.370943 7.229286 8.159259 39 H 6.779070 9.924476 11.073634 9.500584 10.453144 40 H 7.123302 8.915387 8.851156 9.049921 9.981617 41 H 4.918786 6.874416 6.579019 6.601324 7.521265 42 H 5.275774 6.505561 2.260647 3.352521 3.523880 43 H 4.703038 6.973781 3.833533 2.599847 2.704547 6 7 8 9 10 6 N 0.000000 7 N 2.252311 0.000000 8 N 2.186807 1.354668 0.000000 9 N 8.184101 6.621721 6.151230 0.000000 10 N 15.681132 14.238668 13.681848 7.618391 0.000000 11 C 1.354677 1.321081 2.090537 7.813720 15.413238 12 C 1.322467 2.200077 1.340690 7.195928 14.604127 13 C 3.609881 2.432701 1.452894 4.911365 12.369106 14 C 4.481139 2.871823 2.438675 3.779773 11.382592 15 C 4.926707 3.738712 3.287640 3.586642 10.941904 16 C 5.550068 4.224188 4.206868 3.991309 11.060441 17 C 6.150413 5.186665 5.149449 4.761892 11.237352 18 C 6.428419 5.862129 5.524147 5.009387 11.059187 19 C 5.680411 5.366180 4.757033 4.977245 11.295848 20 C 4.769347 4.270376 3.539575 4.481132 11.391559 21 C 5.780528 4.333619 3.761855 2.408441 9.953788 22 C 7.085780 5.394744 5.047687 1.301468 8.877382 23 C 9.194187 7.255921 7.183802 2.306864 7.768661 24 C 9.301887 7.567632 7.257862 1.376944 6.866001 25 C 10.628917 8.981065 8.587005 2.459193 5.390257 26 C 11.807161 10.040020 9.744828 3.736946 4.831835 27 C 13.040867 11.342273 10.981972 4.876446 3.509251 28 C 13.214926 11.691960 11.193957 5.074487 2.595237 29 C 12.181803 10.805303 10.209592 4.228916 3.510462 30 C 10.855472 9.431917 8.869705 2.845385 4.833229 31 C 14.573409 13.098175 12.564613 6.476473 1.159791 32 H 2.150476 2.100290 3.131220 8.565068 16.164022 33 H 2.150119 3.228136 2.129111 7.343414 14.526554 34 H 5.853141 4.201920 4.460154 4.102074 11.177093 35 H 7.467689 6.944339 6.606662 5.430484 10.759020 36 H 6.030850 4.880481 4.037370 2.570283 9.725789 37 H 10.054602 8.034044 8.076847 3.349663 7.731539 38 H 11.850380 9.953028 9.787407 4.090937 5.633239 39 H 13.950840 12.179312 11.880603 5.838997 3.490921 40 H 12.497823 11.280313 10.588973 4.861902 3.493138 41 H 10.078878 8.807522 8.150660 2.478401 5.649737 42 H 3.933203 3.307506 2.068397 4.962382 12.159528 43 H 4.154975 2.793119 2.085035 5.130877 12.479356 11 12 13 14 15 11 C 0.000000 12 C 2.092157 0.000000 13 C 3.480992 2.537418 0.000000 14 C 4.057254 3.614914 1.517758 0.000000 15 C 4.662026 4.124684 2.691161 1.570681 0.000000 16 C 5.049692 5.043623 3.894446 2.590592 1.479807 17 C 5.782845 5.747640 4.992583 3.828014 2.451823 18 C 6.360001 5.892192 5.311071 4.373048 2.813284 19 C 5.837611 4.978850 4.516245 3.893486 2.433467 20 C 4.888979 3.912938 3.184986 2.686306 1.470031 21 C 5.479268 4.794438 2.598793 1.469543 1.584042 22 C 6.612155 6.178154 3.885783 2.621241 2.680531 23 C 8.507216 8.408625 6.088452 4.794683 4.887631 24 C 8.798054 8.382192 6.045979 4.836342 4.719536 25 C 10.197216 9.653524 7.328630 6.190762 5.947865 26 C 11.284956 10.870361 8.493530 7.334540 7.187529 27 C 12.576114 12.063383 9.702480 8.585474 8.354992 28 C 12.883696 12.173554 9.895940 8.853013 8.476677 29 C 11.951619 11.107624 8.922940 7.939285 7.462664 30 C 10.587684 9.804352 7.595596 6.570093 6.132466 31 C 14.279851 13.510292 11.257028 10.248046 9.831891 32 H 1.080203 3.136216 4.463174 4.873810 5.430826 33 H 3.150208 1.079563 2.876744 4.063640 4.431564 34 H 5.116935 5.456669 4.160551 2.759513 2.219742 35 H 7.420892 6.942968 6.348359 5.372672 3.805410 36 H 5.952779 4.892963 2.757006 2.178426 2.211830 37 H 9.280725 9.332501 7.031597 5.735941 5.864771 38 H 11.217749 10.982137 8.579957 7.388740 7.383732 39 H 13.428850 12.998978 10.608292 9.477519 9.304199 40 H 12.375976 11.388657 9.316561 8.419476 7.843617 41 H 9.910724 8.999238 6.899690 5.948119 5.403804 42 H 4.145440 2.666268 1.086398 2.176399 2.905381 43 H 3.904059 3.175191 1.093001 2.120648 3.560889 16 17 18 19 20 16 C 0.000000 17 C 1.346399 0.000000 18 C 2.412866 1.449183 0.000000 19 C 2.772655 2.381076 1.350117 0.000000 20 C 2.440517 2.730526 2.350615 1.335755 0.000000 21 C 2.639629 3.732620 4.054892 3.638286 2.644946 22 C 3.100817 4.135053 4.640644 4.577996 3.861022 23 C 4.748712 5.590551 6.309167 6.614988 6.126465 24 C 4.819447 5.536569 5.946636 6.131952 5.729628 25 C 6.056327 6.587561 6.803231 7.013484 6.773125 26 C 7.171269 7.702903 8.028491 8.334868 8.100399 27 C 8.360216 8.780053 8.970103 9.279200 9.146585 28 C 8.592787 8.894643 8.856755 9.087436 9.061591 29 C 7.696676 7.958023 7.771261 7.899646 7.904254 30 C 6.388283 6.754526 6.668387 6.773114 6.673062 31 C 9.949602 10.175225 10.051713 10.286535 10.334623 32 H 5.578490 6.238000 6.942796 6.575171 5.731857 33 H 5.522805 6.137525 6.035450 4.945696 3.930616 34 H 1.082034 2.111733 3.398041 3.854522 3.429475 35 H 3.307181 2.186104 1.088457 2.159849 3.326936 36 H 3.478974 4.385722 4.370519 3.695252 2.711675 37 H 5.577223 6.363938 7.170098 7.581707 7.136638 38 H 7.269938 7.892115 8.399007 8.758015 8.443324 39 H 9.244593 9.674356 9.935632 10.295125 10.154442 40 H 8.157206 8.315645 7.942219 7.995427 8.094841 41 H 5.797296 6.124627 5.883891 5.863760 5.783341 42 H 4.304752 5.247013 5.269380 4.266094 2.962126 43 H 4.680916 5.880296 6.294737 5.549960 4.219310 21 22 23 24 25 21 C 0.000000 22 C 1.477153 0.000000 23 C 3.889246 2.423875 0.000000 24 C 3.612191 2.217251 1.367359 0.000000 25 C 4.863769 3.588606 2.539930 1.475897 0.000000 26 C 6.093501 4.721504 3.029758 2.508581 1.400429 27 C 7.278760 5.973957 4.411035 3.779784 2.421913 28 C 7.450189 6.309385 5.210520 4.270784 2.795020 29 C 6.490090 5.520760 4.950572 3.765075 2.421810 30 C 5.130561 4.135884 3.768305 2.485931 1.399889 31 C 8.828364 7.727489 6.621910 5.706216 4.230466 32 H 6.304974 7.325804 9.050346 9.461563 10.889513 33 H 5.010975 6.462660 8.797738 8.609899 9.786108 34 H 2.962569 3.079915 4.316048 4.690198 6.019569 35 H 4.885571 5.277325 6.696194 6.245454 6.910524 36 H 1.085143 2.128388 4.478822 3.909777 4.946437 37 H 4.932024 3.482960 1.080076 2.210875 2.943507 38 H 6.288646 4.841022 2.738703 2.738053 2.162304 39 H 8.220196 6.865901 5.072833 4.653786 3.404691 40 H 6.950822 6.156486 5.889953 4.632648 3.404650 41 H 4.480476 3.741650 4.033845 2.677736 2.146991 42 H 2.758373 4.154021 6.488019 6.216869 7.367267 43 H 3.076814 4.111412 6.090109 6.144401 7.429983 26 27 28 29 30 26 C 0.000000 27 C 1.385499 0.000000 28 C 2.408199 1.399635 0.000000 29 C 2.787589 2.425000 1.399015 0.000000 30 C 2.412719 2.787793 2.408279 1.386057 0.000000 31 C 3.720289 2.454083 1.435446 2.454699 3.721193 32 H 11.919408 13.236858 13.612968 12.730836 11.357114 33 H 11.056832 12.181252 12.176293 11.041166 9.793302 34 H 6.990269 8.252217 8.658517 7.906387 6.579302 35 H 8.089271 8.909511 8.703712 7.628025 6.657900 36 H 6.250215 7.318794 7.318940 6.247380 4.960153 37 H 2.923913 4.254136 5.283871 5.303713 4.304044 38 H 1.084356 2.131402 3.384877 3.871783 3.401476 39 H 2.147077 1.083965 2.156788 3.406799 3.871741 40 H 3.871655 3.406926 2.156191 1.084074 2.147689 41 H 3.391951 3.871096 3.392890 2.145205 1.083341 42 H 8.609913 9.730011 9.774201 8.704817 7.438263 43 H 8.498967 9.723558 10.003565 9.119282 7.804262 31 32 33 34 35 31 C 0.000000 32 H 15.022072 0.000000 33 H 13.465050 4.165620 0.000000 34 H 10.046717 5.512298 6.079417 0.000000 35 H 9.808846 7.970340 7.032295 4.190594 0.000000 36 H 8.636649 6.876035 4.876309 3.972014 5.134125 37 H 6.623883 9.745225 9.775793 5.018208 7.497434 38 H 4.583469 11.782911 11.262616 6.929044 8.530668 39 H 2.674934 14.052410 13.153498 9.056182 9.862470 40 H 2.676019 13.196876 11.227948 8.489933 7.722094 41 H 4.597153 10.724835 8.921422 6.142403 5.904699 42 H 11.081827 5.194618 2.573166 4.781401 6.252564 43 H 11.366323 4.810909 3.530148 4.758658 7.315561 36 37 38 39 40 36 H 0.000000 37 H 5.551285 0.000000 38 H 6.588963 2.281059 0.000000 39 H 8.308912 4.708382 2.454777 0.000000 40 H 6.577723 6.321368 4.955819 4.301701 0.000000 41 H 4.180348 4.774919 4.295211 4.955047 2.476677 42 H 2.493519 7.494857 8.824151 10.685844 8.982390 43 H 3.218103 6.969084 8.504738 10.575871 9.574915 41 42 43 41 H 0.000000 42 H 6.643190 0.000000 43 H 7.203976 1.776959 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3249902 0.0642609 0.0618947 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.0074698493 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2862.9733487977 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ 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-94797.chk" B after Tr= 0.000010 -0.000007 0.000005 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36561243. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 2670. Iteration 1 A*A^-1 deviation from orthogonality is 2.20D-15 for 2357 1847. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 2670. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2506 1732. Error on total polarization charges = 0.00838 SCF Done: E(RwB97XD) = -1754.31092692 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 0.000001632 -0.000000232 0.000000111 2 9 -0.000000268 -0.000002464 -0.000000220 3 9 -0.000001330 0.000001100 0.000000010 4 8 0.000001455 0.000000642 0.000000211 5 1 0.000001667 0.000000597 0.000000112 6 7 0.000000246 0.000001831 0.000000236 7 7 0.000001320 0.000001184 0.000000131 8 7 0.000000485 0.000001874 0.000000203 9 7 0.000000006 -0.000000018 -0.000000164 10 7 -0.000001603 -0.000001402 -0.000000172 11 6 0.000001193 0.000001392 0.000000123 12 6 0.000000062 0.000002010 0.000000013 13 6 0.000000339 0.000001837 0.000000182 14 6 0.000000443 0.000000776 0.000000134 15 6 -0.000000336 0.000000232 -0.000000003 16 6 0.000000206 -0.000000876 -0.000000000 17 6 -0.000000324 -0.000001569 -0.000000082 18 6 -0.000001558 -0.000001461 -0.000000225 19 6 -0.000001659 -0.000000408 -0.000000198 20 6 -0.000001204 0.000000079 -0.000000064 21 6 0.000000120 0.000000589 0.000000037 22 6 0.000000458 0.000000189 0.000000028 23 6 0.000001371 -0.000000712 0.000000051 24 6 0.000000481 -0.000000465 0.000000075 25 6 0.000000045 -0.000000652 -0.000000029 26 6 0.000000533 -0.000000962 0.000000022 27 6 0.000000165 -0.000001048 -0.000000046 28 6 -0.000000806 -0.000001016 -0.000000073 29 6 -0.000001381 -0.000000802 -0.000000051 30 6 -0.000000901 -0.000000485 -0.000000069 31 6 -0.000001234 -0.000001313 -0.000000362 32 1 0.000001624 0.000001072 0.000000199 33 1 -0.000000690 0.000002436 0.000000102 34 1 0.000000836 -0.000000993 0.000000008 35 1 -0.000001936 -0.000001917 -0.000000284 36 1 -0.000000506 0.000001049 0.000000019 37 1 0.000001913 -0.000001061 0.000000108 38 1 0.000001321 -0.000001082 0.000000029 39 1 0.000000568 -0.000001414 -0.000000058 40 1 -0.000002080 -0.000000636 -0.000000208 41 1 -0.000001306 -0.000000271 -0.000000136 42 1 -0.000000300 0.000002100 0.000000090 43 1 0.000000931 0.000002273 0.000000206 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002464 RMS 0.000000964 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 0.000000044 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= 7.73D-12 DEPred=-3.58D-12 R=-2.16D+00 Trust test=-2.16D+00 RLast= 4.32D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 -1 0 -1 -1 0 0 -1 0 0 0 -1 -1 -1 0 -1 -1 0 ITU= 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 ITU= -1 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 0 0 -1 -1 0 ITU= -1 -1 0 -1 0 0 0 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 -1 -1 Eigenvalues --- 0.00221 0.00268 0.00364 0.00982 0.01164 Eigenvalues --- 0.01276 0.01558 0.01590 0.01688 0.01818 Eigenvalues --- 0.01867 0.01975 0.01990 0.02057 0.02102 Eigenvalues --- 0.02117 0.02144 0.02158 0.02165 0.02198 Eigenvalues --- 0.02212 0.02226 0.02257 0.02274 0.02391 Eigenvalues --- 0.02466 0.02530 0.02553 0.02601 0.02808 Eigenvalues --- 0.03241 0.03550 0.05079 0.05411 0.05500 Eigenvalues --- 0.05827 0.06322 0.06630 0.07126 0.07309 Eigenvalues --- 0.07927 0.08263 0.09242 0.10426 0.12347 Eigenvalues --- 0.13162 0.15153 0.15855 0.15914 0.15969 Eigenvalues --- 0.15994 0.16002 0.16010 0.16038 0.16131 Eigenvalues --- 0.16734 0.17801 0.19288 0.20636 0.20838 Eigenvalues --- 0.22017 0.22683 0.22863 0.22987 0.23846 Eigenvalues --- 0.24036 0.24290 0.24661 0.24779 0.25018 Eigenvalues --- 0.25125 0.25535 0.25858 0.26033 0.28261 Eigenvalues --- 0.29539 0.30095 0.30459 0.30981 0.32474 Eigenvalues --- 0.33237 0.34041 0.34414 0.34843 0.35014 Eigenvalues --- 0.35158 0.35204 0.35291 0.35391 0.35418 Eigenvalues --- 0.35447 0.35474 0.35625 0.35705 0.35792 Eigenvalues --- 0.36005 0.36223 0.36906 0.40672 0.42211 Eigenvalues --- 0.42425 0.42616 0.44231 0.45842 0.46643 Eigenvalues --- 0.46832 0.47933 0.48364 0.49100 0.50498 Eigenvalues --- 0.51287 0.51421 0.52036 0.52742 0.53523 Eigenvalues --- 0.55032 0.56215 0.56862 0.58200 0.61259 Eigenvalues --- 0.64732 0.68179 1.28582 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 189 188 187 186 185 184 183 182 181 180 RFO step: Lambda=-3.49649377D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.21486851D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003330 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29304 -0.00000 0.00000 -0.00000 -0.00000 3.29304 R2 3.24018 0.00000 0.00000 0.00000 0.00000 3.24018 R3 2.53678 0.00000 0.00000 0.00000 0.00000 2.53678 R4 2.55221 0.00000 0.00000 0.00000 0.00000 2.55221 R5 1.84800 0.00000 0.00000 0.00000 0.00000 1.84800 R6 2.60080 -0.00000 0.00000 -0.00000 -0.00000 2.60080 R7 2.55997 -0.00000 0.00000 -0.00000 -0.00000 2.55997 R8 2.49910 -0.00000 0.00000 -0.00000 -0.00000 2.49910 R9 2.55995 0.00000 0.00000 0.00000 0.00000 2.55995 R10 2.49648 0.00000 0.00000 0.00000 0.00000 2.49648 R11 2.53354 0.00000 0.00000 0.00000 0.00000 2.53354 R12 2.74557 0.00000 0.00000 -0.00000 -0.00000 2.74557 R13 2.45942 -0.00000 0.00000 -0.00000 -0.00000 2.45942 R14 2.60205 0.00000 0.00000 0.00000 0.00000 2.60205 R15 2.19169 0.00000 0.00000 0.00000 0.00000 2.19169 R16 2.04129 -0.00000 0.00000 -0.00000 -0.00000 2.04129 R17 2.04008 0.00000 0.00000 -0.00000 -0.00000 2.04008 R18 2.86815 0.00000 0.00000 -0.00000 -0.00000 2.86815 R19 2.05299 -0.00000 0.00000 -0.00000 -0.00000 2.05299 R20 2.06547 0.00000 0.00000 -0.00000 -0.00000 2.06547 R21 2.96816 -0.00000 0.00000 0.00000 0.00000 2.96816 R22 2.77703 -0.00000 0.00000 -0.00000 -0.00000 2.77703 R23 2.79643 -0.00000 0.00000 -0.00000 -0.00000 2.79643 R24 2.77796 -0.00000 0.00000 -0.00000 -0.00000 2.77795 R25 2.99341 0.00000 0.00000 0.00000 0.00000 2.99341 R26 2.54433 -0.00000 0.00000 0.00000 0.00000 2.54433 R27 2.04475 -0.00000 0.00000 -0.00000 -0.00000 2.04475 R28 2.73856 -0.00000 0.00000 -0.00000 -0.00000 2.73856 R29 2.55135 0.00000 0.00000 0.00000 0.00000 2.55135 R30 2.05689 0.00000 0.00000 0.00000 0.00000 2.05689 R31 2.52421 0.00000 0.00000 0.00000 0.00000 2.52421 R32 2.79141 -0.00000 0.00000 -0.00000 -0.00000 2.79141 R33 2.05062 -0.00000 0.00000 -0.00000 -0.00000 2.05062 R34 2.58393 0.00000 0.00000 0.00000 0.00000 2.58394 R35 2.04105 0.00000 0.00000 0.00000 0.00000 2.04105 R36 2.78904 0.00000 0.00000 0.00000 0.00000 2.78904 R37 2.64643 0.00000 0.00000 0.00000 0.00000 2.64643 R38 2.64541 0.00000 0.00000 0.00000 0.00000 2.64541 R39 2.61821 -0.00000 0.00000 -0.00000 -0.00000 2.61821 R40 2.04914 0.00000 0.00000 0.00000 0.00000 2.04914 R41 2.64493 -0.00000 0.00000 -0.00000 -0.00000 2.64493 R42 2.04840 -0.00000 0.00000 -0.00000 -0.00000 2.04840 R43 2.64376 -0.00000 0.00000 -0.00000 -0.00000 2.64376 R44 2.71260 -0.00000 0.00000 -0.00000 -0.00000 2.71260 R45 2.61927 -0.00000 0.00000 -0.00000 -0.00000 2.61927 R46 2.04860 -0.00000 0.00000 0.00000 0.00000 2.04860 R47 2.04722 0.00000 0.00000 -0.00000 -0.00000 2.04722 A1 1.55382 0.00000 0.00000 0.00000 0.00000 1.55382 A2 1.86579 0.00000 0.00000 0.00000 0.00000 1.86580 A3 1.79398 0.00000 0.00000 0.00000 0.00000 1.79398 A4 1.79334 -0.00000 0.00000 -0.00000 -0.00000 1.79334 A5 1.90975 -0.00000 0.00000 -0.00000 -0.00000 1.90975 A6 2.09552 0.00000 0.00000 -0.00000 -0.00000 2.09552 A7 2.27767 0.00000 0.00000 0.00000 0.00000 2.27767 A8 1.94989 0.00000 0.00000 0.00000 0.00000 1.94989 A9 2.00092 -0.00000 0.00000 -0.00000 -0.00000 2.00092 A10 2.15845 0.00000 0.00000 0.00000 0.00000 2.15845 A11 2.12382 -0.00000 0.00000 -0.00000 -0.00000 2.12382 A12 1.92676 -0.00000 0.00000 -0.00000 -0.00000 1.92676 A13 2.21229 0.00000 0.00000 -0.00000 -0.00000 2.21229 A14 2.14413 -0.00000 0.00000 0.00000 0.00000 2.14413 A15 1.92572 0.00000 0.00000 -0.00000 -0.00000 1.92572 A16 1.88882 -0.00000 0.00000 0.00000 0.00000 1.88882 A17 1.90501 -0.00000 0.00000 -0.00000 -0.00000 1.90501 A18 1.96050 -0.00000 0.00000 0.00000 0.00000 1.96050 A19 1.87661 0.00000 0.00000 -0.00000 -0.00000 1.87661 A20 1.90664 0.00000 0.00000 0.00000 0.00000 1.90664 A21 1.97503 0.00000 0.00000 -0.00000 -0.00000 1.97503 A22 2.00789 0.00000 0.00000 -0.00000 -0.00000 2.00789 A23 2.00664 0.00000 0.00000 -0.00000 -0.00000 2.00664 A24 2.11579 -0.00000 0.00000 0.00000 0.00000 2.11580 A25 2.11004 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2.09820 A44 2.19273 0.00000 0.00000 0.00000 0.00000 2.19273 A45 2.02819 -0.00000 0.00000 -0.00000 -0.00000 2.02819 A46 2.13288 0.00000 0.00000 0.00000 0.00000 2.13289 A47 1.92906 -0.00000 0.00000 -0.00000 -0.00000 1.92906 A48 1.94456 -0.00000 0.00000 -0.00000 -0.00000 1.94456 A49 1.99223 -0.00000 0.00000 -0.00000 -0.00000 1.99223 A50 2.19576 0.00000 0.00000 0.00000 0.00000 2.19576 A51 2.09509 -0.00000 0.00000 -0.00000 -0.00000 2.09509 A52 1.93201 -0.00000 0.00000 -0.00000 -0.00000 1.93201 A53 2.10273 0.00000 0.00000 -0.00000 -0.00000 2.10273 A54 2.24839 0.00000 0.00000 0.00000 0.00000 2.24839 A55 1.99678 -0.00000 0.00000 -0.00000 -0.00000 1.99678 A56 2.07776 -0.00000 0.00000 -0.00000 -0.00000 2.07776 A57 2.20861 0.00000 0.00000 0.00000 0.00000 2.20861 A58 2.11876 0.00000 0.00000 0.00000 0.00000 2.11876 A59 2.08764 0.00000 0.00000 0.00000 0.00000 2.08764 A60 2.07678 -0.00000 0.00000 -0.00000 -0.00000 2.07678 A61 2.10771 -0.00000 0.00000 0.00000 0.00000 2.10771 A62 2.10200 0.00000 0.00000 0.00000 0.00000 2.10200 A63 2.07341 0.00000 0.00000 -0.00000 -0.00000 2.07341 A64 2.08894 0.00000 0.00000 0.00000 0.00000 2.08894 A65 2.09960 -0.00000 0.00000 -0.00000 -0.00000 2.09960 A66 2.09463 0.00000 0.00000 0.00000 0.00000 2.09463 A67 2.09625 0.00000 0.00000 -0.00000 -0.00000 2.09625 A68 2.09265 -0.00000 0.00000 0.00000 0.00000 2.09265 A69 2.09428 -0.00000 0.00000 0.00000 0.00000 2.09428 A70 2.08913 0.00000 0.00000 0.00000 0.00000 2.08913 A71 2.09442 0.00000 0.00000 -0.00000 -0.00000 2.09442 A72 2.09963 -0.00000 0.00000 -0.00000 -0.00000 2.09963 A73 2.10754 -0.00000 0.00000 -0.00000 -0.00000 2.10754 A74 2.07912 0.00000 0.00000 0.00000 0.00000 2.07912 A75 2.09653 0.00000 0.00000 0.00000 0.00000 2.09653 A76 3.14130 -0.00000 0.00000 -0.00000 -0.00000 3.14130 A77 3.14161 0.00000 0.00000 0.00000 0.00000 3.14161 D1 0.00755 -0.00000 0.00000 0.00000 0.00000 0.00755 D2 3.13404 -0.00000 0.00000 0.00000 0.00000 3.13404 D3 -0.00857 -0.00000 0.00000 -0.00000 -0.00000 -0.00857 D4 3.12223 0.00000 0.00000 0.00000 0.00000 3.12223 D5 -0.84981 0.00000 0.00000 0.00001 0.00001 -0.84981 D6 1.68634 -0.00000 0.00000 0.00000 0.00000 1.68635 D7 2.90928 0.00000 0.00000 0.00000 0.00000 2.90929 D8 -0.00811 0.00000 0.00000 0.00000 0.00000 -0.00811 D9 3.13417 0.00000 0.00000 0.00000 0.00000 3.13417 D10 0.00724 -0.00000 0.00000 -0.00000 -0.00000 0.00724 D11 -3.13091 0.00000 0.00000 -0.00000 -0.00000 -3.13091 D12 -0.00063 -0.00000 0.00000 -0.00000 -0.00000 -0.00063 D13 3.11945 -0.00000 0.00000 -0.00000 -0.00000 3.11944 D14 0.00553 -0.00000 0.00000 -0.00000 -0.00000 0.00553 D15 -3.13674 0.00000 0.00000 0.00000 0.00000 -3.13674 D16 -0.00442 0.00000 0.00000 0.00000 0.00000 -0.00442 D17 3.13389 -0.00000 0.00000 0.00000 0.00000 3.13389 D18 -3.12152 0.00000 0.00000 0.00001 0.00001 -3.12152 D19 0.01679 -0.00000 0.00000 0.00001 0.00001 0.01679 D20 -0.84184 -0.00000 0.00000 -0.00001 -0.00001 -0.84185 D21 -2.99327 -0.00000 0.00000 -0.00001 -0.00001 -2.99329 D22 1.21664 -0.00000 0.00000 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-0.00000 -2.58445 D41 2.44867 -0.00000 0.00000 -0.00001 -0.00001 2.44866 D42 -0.10131 0.00000 0.00000 -0.00001 -0.00001 -0.10132 D43 0.07858 0.00000 0.00000 0.00001 0.00001 0.07859 D44 2.67211 -0.00000 0.00000 0.00000 0.00000 2.67212 D45 -2.39380 -0.00000 0.00000 0.00001 0.00001 -2.39379 D46 0.19973 -0.00000 0.00000 0.00000 0.00000 0.19973 D47 -2.89632 0.00000 0.00000 0.00002 0.00002 -2.89630 D48 0.26216 0.00000 0.00000 0.00001 0.00001 0.26217 D49 -0.27479 0.00000 0.00000 0.00001 0.00001 -0.27478 D50 2.88370 -0.00000 0.00000 0.00001 0.00001 2.88370 D51 2.28132 0.00000 0.00000 0.00002 0.00002 2.28133 D52 -0.84339 0.00000 0.00000 0.00001 0.00001 -0.84337 D53 0.05888 -0.00000 0.00000 -0.00002 -0.00002 0.05886 D54 3.08811 -0.00000 0.00000 -0.00002 -0.00002 3.08809 D55 -2.51434 -0.00000 0.00000 -0.00002 -0.00002 -2.51435 D56 0.51489 -0.00000 0.00000 -0.00001 -0.00001 0.51488 D57 1.21943 -0.00000 0.00000 -0.00002 -0.00002 1.21941 D58 -2.03452 -0.00000 0.00000 -0.00002 -0.00002 -2.03454 D59 -0.22434 -0.00000 0.00000 -0.00001 -0.00001 -0.22434 D60 -2.56578 -0.00000 0.00000 -0.00001 -0.00001 -2.56579 D61 2.28271 -0.00000 0.00000 0.00000 0.00000 2.28271 D62 -0.05874 -0.00000 0.00000 0.00000 0.00000 -0.05874 D63 3.13203 -0.00000 0.00000 -0.00000 -0.00000 3.13203 D64 -0.20394 -0.00000 0.00000 -0.00000 -0.00000 -0.20394 D65 -0.02665 -0.00000 0.00000 -0.00000 -0.00000 -0.02665 D66 2.92057 0.00000 0.00000 -0.00000 -0.00000 2.92057 D67 -2.83769 0.00000 0.00000 -0.00000 -0.00000 -2.83769 D68 0.48450 0.00000 0.00000 -0.00000 -0.00000 0.48449 D69 0.49456 -0.00000 0.00000 -0.00000 -0.00000 0.49456 D70 -2.46645 -0.00000 0.00000 -0.00000 -0.00000 -2.46645 D71 -0.25981 0.00000 0.00000 0.00000 0.00000 -0.25981 D72 2.68904 0.00000 0.00000 0.00000 0.00000 2.68905 D73 2.77082 0.00000 0.00000 0.00001 0.00001 2.77083 D74 -0.25482 -0.00000 0.00000 0.00000 0.00000 -0.25482 D75 -0.06917 -0.00000 0.00000 -0.00003 -0.00003 -0.06919 D76 3.05650 -0.00000 0.00000 -0.00003 -0.00003 3.05648 D77 1.26321 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0.00000 0.00000 0.00000 -0.00688 D96 3.13573 -0.00000 0.00000 0.00000 0.00000 3.13573 D97 -0.00478 -0.00000 0.00000 0.00000 0.00000 -0.00477 D98 -3.14010 0.00000 0.00000 0.00000 0.00000 -3.14010 D99 3.12451 -0.00000 0.00000 0.00000 0.00000 3.12451 D100 -0.01082 -0.00000 0.00000 0.00000 0.00000 -0.01082 D101 -0.00135 0.00000 0.00000 0.00000 0.00000 -0.00135 D102 -3.13954 0.00000 0.00000 0.00000 0.00000 -3.13954 D103 3.13399 -0.00000 0.00000 0.00000 0.00000 3.13399 D104 -0.00420 0.00000 0.00000 0.00000 0.00000 -0.00420 D105 0.00328 -0.00000 0.00000 -0.00000 -0.00000 0.00328 D106 -3.14003 0.00000 0.00000 -0.00000 -0.00000 -3.14003 D107 3.14146 -0.00000 0.00000 -0.00000 -0.00000 3.14146 D108 -0.00185 -0.00000 0.00000 -0.00000 -0.00000 -0.00185 D109 0.00090 -0.00000 0.00000 -0.00000 -0.00000 0.00090 D110 3.14146 0.00000 0.00000 0.00000 0.00000 3.14146 D111 -3.13897 -0.00000 0.00000 -0.00000 -0.00000 -3.13897 D112 0.00159 0.00000 0.00000 0.00000 0.00000 0.00159 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000192 0.000006 NO RMS Displacement 0.000033 0.000004 NO Predicted change in Energy=-1.431954D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.698548 5.255651 7.297008 2 9 0 -1.098333 8.020795 3.889078 3 9 0 3.916380 9.708296 4.006379 4 8 0 3.114794 5.639123 4.848463 5 1 0 3.293453 5.419489 3.912427 6 7 0 5.245587 7.458542 0.932388 7 7 0 4.379217 6.034000 2.446649 8 7 0 4.970336 7.082101 3.068893 9 7 0 2.057522 7.509893 8.469828 10 7 0 -0.507571 9.397658 15.390558 11 6 0 4.568182 6.309399 1.168485 12 6 0 5.475828 7.918218 2.150832 13 6 0 4.955338 7.170387 4.519024 14 6 0 3.553376 6.928347 5.047709 15 6 0 2.441449 8.032683 4.942312 16 6 0 1.081348 7.560667 4.600038 17 6 0 0.135994 8.437634 4.212707 18 6 0 0.376339 9.857359 4.376237 19 6 0 1.664914 10.258618 4.339009 20 6 0 2.680423 9.398547 4.454157 21 6 0 3.101031 7.551053 6.299579 22 6 0 2.320413 6.882282 7.360409 23 6 0 1.044147 5.475842 8.866477 24 6 0 1.333837 6.725500 9.339876 25 6 0 0.939460 7.282823 10.648361 26 6 0 0.403331 6.470806 11.655533 27 6 0 0.027314 7.009766 12.875263 28 6 0 0.189813 8.380471 13.107087 29 6 0 0.730987 9.201223 12.111728 30 6 0 1.101460 8.651339 10.894546 31 6 0 -0.195870 8.943255 14.370031 32 1 0 4.204493 5.657406 0.387797 33 1 0 5.989631 8.831519 2.410340 34 1 0 0.851261 6.506384 4.679697 35 1 0 -0.454301 10.488409 4.686965 36 1 0 3.741149 8.326424 6.707726 37 1 0 0.481555 4.685505 9.341264 38 1 0 0.286024 5.404507 11.497190 39 1 0 -0.385590 6.374027 13.650069 40 1 0 0.857439 10.262418 12.293633 41 1 0 1.521096 9.280558 10.118906 42 1 0 5.341366 8.145075 4.804027 43 1 0 5.601829 6.391996 4.932315 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.204090 0.000000 3 F 5.964316 5.292331 0.000000 4 O 2.854501 4.933885 4.231999 0.000000 5 H 3.745124 5.104422 4.334828 0.977917 0.000000 6 N 7.612004 7.021643 4.034551 4.815207 4.104777 7 N 5.596231 6.002625 4.018387 2.742883 1.924841 8 N 5.649555 6.195369 2.981041 2.948236 2.507541 9 N 2.566316 5.586028 5.311375 4.210925 5.164032 10 N 9.355679 11.598656 12.217503 11.763668 12.728752 11 C 6.848648 6.514590 4.475599 4.012959 3.153742 12 C 6.916664 6.800854 3.013190 4.248055 3.756278 13 C 4.689360 6.145483 2.789843 2.416796 2.489069 14 C 3.361197 4.916734 2.990696 1.376282 1.906064 15 C 3.715965 3.693170 2.420552 2.488238 2.935193 16 C 3.601067 2.338417 3.605849 2.808727 3.154499 17 C 4.698883 1.342407 3.993553 4.136315 4.378232 18 C 5.608463 2.405193 3.562430 5.051302 5.330982 19 C 5.812106 3.584107 2.341495 4.868412 5.123601 20 C 5.119518 4.061590 1.350570 3.804921 4.062288 21 C 2.868918 4.864755 3.252270 2.400292 3.206101 22 C 1.742602 5.003416 4.667225 2.913135 3.869774 23 C 1.714631 5.986778 7.055774 4.523127 5.441063 24 C 2.542986 6.107737 6.634214 4.952253 5.916331 25 C 3.989637 7.098247 7.672086 6.408794 7.374694 26 C 4.706477 8.060725 9.018449 7.374275 8.331493 27 C 6.081683 9.112672 10.053059 8.708657 9.671043 28 C 6.767407 9.314526 9.923372 9.180162 10.146023 29 C 6.299622 8.505986 8.723562 8.433629 9.385962 30 C 4.982920 7.369754 7.515836 7.048552 7.999980 31 C 8.198469 10.560102 11.175919 10.608394 11.573841 32 H 7.360595 6.779715 5.439380 4.591875 3.648234 33 H 7.421573 7.285820 2.759429 4.939688 4.600824 34 H 3.022010 2.592188 4.483364 2.429857 2.781069 35 H 6.231279 2.672176 4.491617 6.023296 6.351341 36 H 3.734852 5.608812 3.039334 3.327276 4.057635 37 H 2.446450 6.583809 8.092432 5.294203 6.157741 38 H 4.433836 8.163625 9.370931 7.229284 8.159257 39 H 6.779069 9.924556 11.073620 9.500581 10.453142 40 H 7.123303 8.915519 8.851144 9.049921 9.981620 41 H 4.918787 6.874530 6.579007 6.601324 7.521269 42 H 5.275779 6.505559 2.260639 3.352521 3.523878 43 H 4.703048 6.973772 3.833528 2.599845 2.704540 6 7 8 9 10 6 N 0.000000 7 N 2.252311 0.000000 8 N 2.186807 1.354668 0.000000 9 N 8.184094 6.621723 6.151227 0.000000 10 N 15.681125 14.238669 13.681839 7.618390 0.000000 11 C 1.354677 1.321081 2.090537 7.813719 15.413240 12 C 1.322467 2.200078 1.340690 7.195920 14.604115 13 C 3.609881 2.432701 1.452894 4.911360 12.369089 14 C 4.481133 2.871826 2.438674 3.779771 11.382588 15 C 4.926695 3.738718 3.287640 3.586652 10.941925 16 C 5.550042 4.224184 4.206858 3.991337 11.060494 17 C 6.150370 5.186652 5.149431 4.761938 11.237446 18 C 6.428374 5.862118 5.524131 5.009437 11.059290 19 C 5.680380 5.366178 4.757024 4.977278 11.295915 20 C 4.769333 4.270382 3.539573 4.481142 11.391584 21 C 5.780521 4.333622 3.761855 2.408441 9.953787 22 C 7.085773 5.394747 5.047686 1.301468 8.877382 23 C 9.194182 7.255924 7.183802 2.306864 7.768661 24 C 9.301882 7.567635 7.257859 1.376944 6.866001 25 C 10.628911 8.981067 8.587001 2.459193 5.390256 26 C 11.807155 10.040021 9.744825 3.736946 4.831834 27 C 13.040860 11.342274 10.981967 4.876446 3.509251 28 C 13.214920 11.691962 11.193950 5.074487 2.595237 29 C 12.181798 10.805306 10.209585 4.228915 3.510462 30 C 10.855467 9.431921 8.869699 2.845384 4.833229 31 C 14.573403 13.098177 12.564605 6.476472 1.159791 32 H 2.150476 2.100290 3.131221 8.565069 16.164030 33 H 2.150118 3.228136 2.129112 7.343403 14.526535 34 H 5.853121 4.201919 4.460147 4.102096 11.177139 35 H 7.467641 6.944327 6.606647 5.430549 10.759158 36 H 6.030844 4.880484 4.037369 2.570277 9.725777 37 H 10.054597 8.034048 8.076847 3.349663 7.731541 38 H 11.850374 9.953029 9.787405 4.090938 5.633238 39 H 13.950833 12.179312 11.880598 5.838997 3.490921 40 H 12.497818 11.280317 10.588965 4.861901 3.493137 41 H 10.078873 8.807527 8.150654 2.478399 5.649737 42 H 3.933204 3.307507 2.068398 4.962377 12.159510 43 H 4.154979 2.793113 2.085035 5.130868 12.479328 11 12 13 14 15 11 C 0.000000 12 C 2.092158 0.000000 13 C 3.480991 2.537419 0.000000 14 C 4.057253 3.614909 1.517758 0.000000 15 C 4.662024 4.124672 2.691164 1.570684 0.000000 16 C 5.049676 5.043600 3.894442 2.590591 1.479806 17 C 5.782816 5.747603 4.992577 3.828012 2.451822 18 C 6.359972 5.892155 5.311068 4.373049 2.813284 19 C 5.837595 4.978821 4.516245 3.893489 2.433469 20 C 4.888978 3.912923 3.184987 2.686306 1.470030 21 C 5.479266 4.794432 2.598795 1.469543 1.584042 22 C 6.612154 6.178147 3.885783 2.621240 2.680534 23 C 8.507216 8.408620 6.088452 4.794684 4.887633 24 C 8.798054 8.382185 6.045975 4.836341 4.719544 25 C 10.197216 9.653516 7.328622 6.190760 5.947878 26 C 11.284955 10.870353 8.493524 7.334539 7.187539 27 C 12.576114 12.063375 9.702471 8.585472 8.355005 28 C 12.883698 12.173544 9.895927 8.853010 8.476696 29 C 11.951622 11.107613 8.922925 7.939282 7.462686 30 C 10.587686 9.804341 7.595583 6.570091 6.132487 31 C 14.279853 13.510281 11.257013 10.248043 9.831911 32 H 1.080203 3.136216 4.463173 4.873810 5.430826 33 H 3.150208 1.079563 2.876746 4.063633 4.431547 34 H 5.116923 5.456652 4.160548 2.759512 2.219741 35 H 7.420860 6.942931 6.348360 5.372677 3.805413 36 H 5.952778 4.892957 2.757008 2.178425 2.211829 37 H 9.280725 9.332497 7.031598 5.735942 5.864773 38 H 11.217747 10.982132 8.579955 7.388740 7.383738 39 H 13.428848 12.998970 10.608284 9.477517 9.304210 40 H 12.375980 11.388644 9.316543 8.419473 7.843642 41 H 9.910729 8.999227 6.899675 5.948117 5.403828 42 H 4.145441 2.666269 1.086398 2.176400 2.905386 43 H 3.904057 3.175197 1.093001 2.120648 3.560892 16 17 18 19 20 16 C 0.000000 17 C 1.346399 0.000000 18 C 2.412866 1.449182 0.000000 19 C 2.772657 2.381077 1.350118 0.000000 20 C 2.440518 2.730526 2.350614 1.335755 0.000000 21 C 2.639631 3.732627 4.054904 3.638294 2.644944 22 C 3.100828 4.135073 4.640667 4.578011 3.861023 23 C 4.748724 5.590575 6.309193 6.615004 6.126466 24 C 4.819473 5.536614 5.946685 6.131983 5.729636 25 C 6.056364 6.587624 6.803299 7.013528 6.773139 26 C 7.171298 7.702957 8.028551 8.334906 8.100410 27 C 8.360253 8.780119 8.970175 9.279246 9.146600 28 C 8.592834 8.894727 8.856847 9.087495 9.061613 29 C 7.696731 7.958116 7.771364 7.899713 7.904280 30 C 6.388334 6.754611 6.668481 6.773175 6.673085 31 C 9.949653 10.175314 10.051812 10.286598 10.334646 32 H 5.578477 6.237971 6.942768 6.575157 5.731858 33 H 5.522778 6.137486 6.035408 4.945660 3.930593 34 H 1.082034 2.111732 3.398040 3.854525 3.429476 35 H 3.307182 2.186103 1.088457 2.159849 3.326935 36 H 3.478976 4.385730 4.370531 3.695260 2.711671 37 H 5.577233 6.363960 7.170121 7.581721 7.136638 38 H 7.269957 7.892152 8.399049 8.758042 8.443330 39 H 9.244625 9.674417 9.935698 10.295167 10.154456 40 H 8.157267 8.315749 7.942335 7.995504 8.094871 41 H 5.797353 6.124721 5.883996 5.863829 5.783368 42 H 4.304753 5.247013 5.269384 4.266100 2.962130 43 H 4.680913 5.880290 6.294736 5.549962 4.219312 21 22 23 24 25 21 C 0.000000 22 C 1.477153 0.000000 23 C 3.889247 2.423875 0.000000 24 C 3.612190 2.217251 1.367360 0.000000 25 C 4.863768 3.588606 2.539930 1.475898 0.000000 26 C 6.093502 4.721505 3.029757 2.508581 1.400429 27 C 7.278760 5.973957 4.411035 3.779784 2.421913 28 C 7.450188 6.309385 5.210520 4.270784 2.795020 29 C 6.490088 5.520760 4.950573 3.765075 2.421810 30 C 5.130559 4.135884 3.768306 2.485931 1.399889 31 C 8.828362 7.727489 6.621910 5.706216 4.230465 32 H 6.304973 7.325803 9.050346 9.461565 10.889517 33 H 5.010966 6.462651 8.797732 8.609889 9.786096 34 H 2.962569 3.079922 4.316058 4.690220 6.019600 35 H 4.885589 5.277356 6.696230 6.245519 6.910615 36 H 1.085143 2.128387 4.478822 3.909773 4.946430 37 H 4.932024 3.482960 1.080076 2.210875 2.943508 38 H 6.288647 4.841024 2.738702 2.738054 2.162304 39 H 8.220196 6.865901 5.072833 4.653786 3.404691 40 H 6.950820 6.156485 5.889955 4.632648 3.404650 41 H 4.480473 3.741649 4.033846 2.677736 2.146991 42 H 2.758376 4.154021 6.488020 6.216865 7.367258 43 H 3.076818 4.111412 6.090110 6.144394 7.429969 26 27 28 29 30 26 C 0.000000 27 C 1.385499 0.000000 28 C 2.408199 1.399635 0.000000 29 C 2.787589 2.425000 1.399015 0.000000 30 C 2.412719 2.787793 2.408279 1.386057 0.000000 31 C 3.720289 2.454083 1.435446 2.454698 3.721192 32 H 11.919409 13.236861 13.612974 12.730845 11.357122 33 H 11.056822 12.181240 12.176277 11.041147 9.793285 34 H 6.990293 8.252247 8.658558 7.906434 6.579346 35 H 8.089352 8.909609 8.703835 7.628162 6.658024 36 H 6.250212 7.318789 7.318930 6.247366 4.960140 37 H 2.923912 4.254136 5.283873 5.303715 4.304046 38 H 1.084356 2.131402 3.384877 3.871783 3.401476 39 H 2.147076 1.083965 2.156788 3.406798 3.871741 40 H 3.871655 3.406926 2.156191 1.084074 2.147688 41 H 3.391951 3.871096 3.392890 2.145205 1.083341 42 H 8.609907 9.730001 9.774186 8.704799 7.438248 43 H 8.498956 9.723542 10.003542 9.119255 7.804239 31 32 33 34 35 31 C 0.000000 32 H 15.022079 0.000000 33 H 13.465032 4.165620 0.000000 34 H 10.046761 5.512288 6.079397 0.000000 35 H 9.808978 7.970307 7.032252 4.190593 0.000000 36 H 8.636638 6.876034 4.876301 3.972014 5.134146 37 H 6.623884 9.745225 9.775788 5.018216 7.497468 38 H 4.583468 11.782909 11.262609 6.929058 8.530727 39 H 2.674934 14.052411 13.153487 9.056208 9.862560 40 H 2.676019 13.196887 11.227927 8.489986 7.722249 41 H 4.597152 10.724846 8.921402 6.142451 5.904835 42 H 11.081809 5.194618 2.573167 4.781402 6.252573 43 H 11.366297 4.810905 3.530158 4.758654 7.315566 36 37 38 39 40 36 H 0.000000 37 H 5.551285 0.000000 38 H 6.588964 2.281055 0.000000 39 H 8.308909 4.708381 2.454776 0.000000 40 H 6.577706 6.321371 4.955819 4.301701 0.000000 41 H 4.180329 4.774922 4.295212 4.955047 2.476677 42 H 2.493522 7.494858 8.824150 10.685836 8.982368 43 H 3.218109 6.969085 8.504734 10.575857 9.574884 41 42 43 41 H 0.000000 42 H 6.643171 0.000000 43 H 7.203950 1.776959 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3249888 0.0642607 0.0618946 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.0064675853 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2862.9723465585 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ 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-94797.chk" B after Tr= -0.000015 0.000008 -0.000007 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36561243. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2662. Iteration 1 A*A^-1 deviation from orthogonality is 2.35D-15 for 2147 1837. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1807. Iteration 1 A^-1*A deviation from orthogonality is 2.86D-15 for 1957 1833. Error on total polarization charges = 0.00838 SCF Done: E(RwB97XD) = -1754.31092692 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 0.000001576 -0.000000454 0.000000128 2 9 -0.000000129 -0.000002441 -0.000000106 3 9 -0.000001355 0.000001056 -0.000000092 4 8 0.000001551 0.000000566 -0.000000026 5 1 0.000001616 0.000000575 0.000000255 6 7 0.000000555 0.000001838 -0.000000057 7 7 0.000001196 0.000001436 0.000000211 8 7 0.000000520 0.000001711 0.000000084 9 7 -0.000000128 0.000000058 0.000000063 10 7 -0.000001694 -0.000001385 -0.000000242 11 6 0.000001045 0.000001331 0.000000339 12 6 -0.000000132 0.000001985 0.000000239 13 6 0.000000415 0.000001859 0.000000156 14 6 0.000000253 0.000000634 0.000000056 15 6 0.000000163 0.000000256 0.000000033 16 6 -0.000000074 -0.000000817 -0.000000106 17 6 -0.000000510 -0.000001651 -0.000000174 18 6 -0.000001296 -0.000001183 -0.000000185 19 6 -0.000001871 -0.000000629 -0.000000111 20 6 -0.000001298 0.000000328 -0.000000149 21 6 0.000000220 0.000000669 0.000000019 22 6 0.000000434 0.000000131 0.000000137 23 6 0.000001522 -0.000000602 0.000000028 24 6 0.000000478 -0.000000457 -0.000000002 25 6 0.000000084 -0.000000587 -0.000000049 26 6 0.000000637 -0.000000972 -0.000000116 27 6 0.000000132 -0.000001145 0.000000007 28 6 -0.000000856 -0.000001111 -0.000000209 29 6 -0.000001352 -0.000000636 -0.000000154 30 6 -0.000000909 -0.000000677 -0.000000155 31 6 -0.000001190 -0.000001220 -0.000000013 32 1 0.000001614 0.000001082 0.000000167 33 1 -0.000000671 0.000002432 0.000000113 34 1 0.000000847 -0.000001126 -0.000000011 35 1 -0.000001908 -0.000001979 -0.000000216 36 1 -0.000000488 0.000001087 0.000000077 37 1 0.000001917 -0.000001030 0.000000060 38 1 0.000001335 -0.000001062 0.000000050 39 1 0.000000561 -0.000001413 -0.000000041 40 1 -0.000002119 -0.000000616 -0.000000204 41 1 -0.000001327 -0.000000268 -0.000000127 42 1 -0.000000308 0.000002130 0.000000107 43 1 0.000000946 0.000002294 0.000000214 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002441 RMS 0.000000967 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 0.000000060 Search for a local minimum. Step number 190 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 190 DE= 2.82D-11 DEPred=-1.43D-11 R=-1.97D+00 Trust test=-1.97D+00 RLast= 9.68D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 -1 0 -1 -1 0 0 -1 0 0 0 -1 -1 -1 0 -1 -1 ITU= 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 ITU= 0 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 0 0 -1 -1 ITU= 0 -1 -1 0 -1 0 0 0 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 -1 Eigenvalues --- 0.00221 0.00268 0.00364 0.00982 0.01164 Eigenvalues --- 0.01276 0.01558 0.01590 0.01688 0.01818 Eigenvalues --- 0.01867 0.01975 0.01990 0.02057 0.02102 Eigenvalues --- 0.02117 0.02144 0.02158 0.02165 0.02198 Eigenvalues --- 0.02212 0.02226 0.02257 0.02274 0.02391 Eigenvalues --- 0.02466 0.02530 0.02553 0.02601 0.02808 Eigenvalues --- 0.03241 0.03550 0.05079 0.05411 0.05500 Eigenvalues --- 0.05827 0.06322 0.06630 0.07126 0.07309 Eigenvalues --- 0.07927 0.08263 0.09242 0.10426 0.12347 Eigenvalues --- 0.13162 0.15153 0.15855 0.15914 0.15969 Eigenvalues --- 0.15994 0.16002 0.16010 0.16038 0.16131 Eigenvalues --- 0.16734 0.17801 0.19288 0.20636 0.20838 Eigenvalues --- 0.22017 0.22683 0.22863 0.22987 0.23846 Eigenvalues --- 0.24036 0.24290 0.24661 0.24779 0.25018 Eigenvalues --- 0.25125 0.25535 0.25858 0.26033 0.28261 Eigenvalues --- 0.29539 0.30095 0.30459 0.30981 0.32474 Eigenvalues --- 0.33237 0.34041 0.34414 0.34843 0.35014 Eigenvalues --- 0.35158 0.35204 0.35291 0.35391 0.35418 Eigenvalues --- 0.35447 0.35474 0.35625 0.35705 0.35792 Eigenvalues --- 0.36005 0.36223 0.36906 0.40672 0.42211 Eigenvalues --- 0.42425 0.42616 0.44231 0.45842 0.46643 Eigenvalues --- 0.46832 0.47933 0.48364 0.49100 0.50498 Eigenvalues --- 0.51287 0.51421 0.52036 0.52742 0.53523 Eigenvalues --- 0.55032 0.56215 0.56862 0.58200 0.61259 Eigenvalues --- 0.64732 0.68179 1.28582 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 190 189 188 187 186 185 184 183 182 181 RFO step: Lambda=-8.32648174D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.21486863D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00006586 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29304 0.00000 0.00000 0.00000 0.00000 3.29304 R2 3.24018 -0.00000 0.00000 -0.00000 -0.00000 3.24018 R3 2.53678 -0.00000 0.00000 -0.00000 -0.00000 2.53678 R4 2.55221 0.00000 0.00000 -0.00000 -0.00000 2.55221 R5 1.84800 -0.00000 0.00000 -0.00000 -0.00000 1.84800 R6 2.60080 0.00000 0.00000 0.00000 0.00000 2.60080 R7 2.55997 0.00000 0.00000 0.00000 0.00000 2.55997 R8 2.49910 0.00000 0.00000 0.00000 0.00000 2.49910 R9 2.55995 -0.00000 0.00000 -0.00000 -0.00000 2.55995 R10 2.49648 -0.00000 0.00000 -0.00000 -0.00000 2.49648 R11 2.53354 -0.00000 0.00000 -0.00000 -0.00000 2.53354 R12 2.74557 -0.00000 0.00000 0.00000 0.00000 2.74557 R13 2.45942 0.00000 0.00000 -0.00000 -0.00000 2.45942 R14 2.60205 -0.00000 0.00000 0.00000 0.00000 2.60205 R15 2.19169 0.00000 0.00000 0.00000 0.00000 2.19169 R16 2.04129 0.00000 0.00000 0.00000 0.00000 2.04129 R17 2.04008 0.00000 0.00000 0.00000 0.00000 2.04008 R18 2.86815 -0.00000 0.00000 0.00000 0.00000 2.86815 R19 2.05299 0.00000 0.00000 0.00000 0.00000 2.05300 R20 2.06547 0.00000 0.00000 0.00000 0.00000 2.06547 R21 2.96816 0.00000 0.00000 -0.00001 -0.00001 2.96816 R22 2.77703 0.00000 0.00000 0.00000 0.00000 2.77703 R23 2.79643 0.00000 0.00000 0.00000 0.00000 2.79643 R24 2.77795 0.00000 0.00000 0.00000 0.00000 2.77796 R25 2.99341 -0.00000 0.00000 -0.00000 -0.00000 2.99340 R26 2.54433 -0.00000 0.00000 -0.00000 -0.00000 2.54433 R27 2.04475 0.00000 0.00000 0.00000 0.00000 2.04475 R28 2.73856 0.00000 0.00000 0.00000 0.00000 2.73856 R29 2.55135 -0.00000 0.00000 -0.00000 -0.00000 2.55135 R30 2.05689 -0.00000 0.00000 -0.00000 -0.00000 2.05689 R31 2.52421 -0.00000 0.00000 -0.00000 -0.00000 2.52421 R32 2.79141 0.00000 0.00000 0.00000 0.00000 2.79141 R33 2.05062 0.00000 0.00000 0.00000 0.00000 2.05062 R34 2.58394 -0.00000 0.00000 -0.00000 -0.00000 2.58393 R35 2.04105 -0.00000 0.00000 0.00000 0.00000 2.04105 R36 2.78904 -0.00000 0.00000 -0.00000 -0.00000 2.78904 R37 2.64643 -0.00000 0.00000 -0.00000 -0.00000 2.64643 R38 2.64541 -0.00000 0.00000 -0.00000 -0.00000 2.64541 R39 2.61821 0.00000 0.00000 0.00000 0.00000 2.61821 R40 2.04914 -0.00000 0.00000 0.00000 0.00000 2.04914 R41 2.64493 -0.00000 0.00000 -0.00000 -0.00000 2.64493 R42 2.04840 0.00000 0.00000 -0.00000 -0.00000 2.04840 R43 2.64376 0.00000 0.00000 0.00000 0.00000 2.64376 R44 2.71260 0.00000 0.00000 0.00000 0.00000 2.71260 R45 2.61927 0.00000 0.00000 0.00000 0.00000 2.61927 R46 2.04860 0.00000 0.00000 -0.00000 -0.00000 2.04860 R47 2.04722 0.00000 0.00000 0.00000 0.00000 2.04722 A1 1.55382 -0.00000 0.00000 -0.00000 -0.00000 1.55382 A2 1.86580 0.00000 0.00000 0.00000 0.00000 1.86580 A3 1.79398 -0.00000 0.00000 -0.00000 -0.00000 1.79398 A4 1.79334 -0.00000 0.00000 0.00000 0.00000 1.79334 A5 1.90975 0.00000 0.00000 -0.00000 -0.00000 1.90975 A6 2.09552 -0.00000 0.00000 0.00000 0.00000 2.09552 A7 2.27767 0.00000 0.00000 -0.00000 -0.00000 2.27767 A8 1.94989 -0.00000 0.00000 -0.00000 -0.00000 1.94989 A9 2.00092 0.00000 0.00000 0.00000 0.00000 2.00092 A10 2.15845 -0.00000 0.00000 -0.00000 -0.00000 2.15845 A11 2.12382 -0.00000 0.00000 0.00000 0.00000 2.12382 A12 1.92676 0.00000 0.00000 0.00000 0.00000 1.92676 A13 2.21229 -0.00000 0.00000 0.00000 0.00000 2.21229 A14 2.14413 -0.00000 0.00000 -0.00000 -0.00000 2.14413 A15 1.92572 -0.00000 0.00000 0.00000 0.00000 1.92572 A16 1.88882 0.00000 0.00000 -0.00000 -0.00000 1.88882 A17 1.90501 0.00000 0.00000 0.00000 0.00000 1.90501 A18 1.96050 0.00000 0.00000 -0.00000 -0.00000 1.96050 A19 1.87661 -0.00000 0.00000 0.00000 0.00000 1.87661 A20 1.90664 -0.00000 0.00000 -0.00000 -0.00000 1.90664 A21 1.97503 -0.00000 0.00000 0.00000 0.00000 1.97503 A22 2.00789 0.00000 0.00000 0.00000 0.00000 2.00789 A23 2.00664 0.00000 0.00000 0.00000 0.00000 2.00664 A24 2.11580 0.00000 0.00000 -0.00000 -0.00000 2.11579 A25 2.11004 0.00000 0.00000 -0.00001 -0.00001 2.11004 A26 2.02853 -0.00000 0.00000 0.00000 0.00000 2.02853 A27 2.16575 0.00000 0.00000 0.00000 0.00000 2.16575 A28 1.94870 -0.00000 0.00000 -0.00000 -0.00000 1.94870 A29 2.07591 -0.00000 0.00000 -0.00001 -0.00001 2.07590 A30 2.09364 0.00000 0.00000 0.00001 0.00001 2.09365 A31 2.09916 -0.00000 0.00000 0.00000 0.00000 2.09916 A32 2.08197 0.00000 0.00000 -0.00000 -0.00000 2.08197 A33 2.10193 0.00000 0.00000 0.00000 0.00000 2.10193 A34 2.10913 -0.00000 0.00000 0.00000 0.00000 2.10913 A35 2.07591 0.00000 0.00000 -0.00000 -0.00000 2.07591 A36 2.08196 -0.00000 0.00000 -0.00000 -0.00000 2.08196 A37 2.03347 0.00000 0.00000 -0.00000 -0.00000 2.03346 A38 2.06420 -0.00000 0.00000 0.00000 0.00000 2.06421 A39 2.16991 0.00000 0.00000 0.00000 0.00000 2.16991 A40 2.13159 0.00000 0.00000 0.00001 0.00001 2.13159 A41 2.06231 0.00000 0.00000 0.00000 0.00000 2.06231 A42 2.11704 0.00000 0.00000 0.00000 0.00000 2.11704 A43 2.09820 -0.00000 0.00000 -0.00001 -0.00001 2.09820 A44 2.19273 -0.00000 0.00000 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3.12222 D5 -0.84981 -0.00000 0.00000 -0.00001 -0.00001 -0.84981 D6 1.68635 0.00000 0.00000 -0.00000 -0.00000 1.68635 D7 2.90929 0.00000 0.00000 0.00000 0.00000 2.90929 D8 -0.00811 -0.00000 0.00000 -0.00000 -0.00000 -0.00811 D9 3.13417 -0.00000 0.00000 -0.00000 -0.00000 3.13417 D10 0.00724 0.00000 0.00000 0.00000 0.00000 0.00724 D11 -3.13091 0.00000 0.00000 0.00000 0.00000 -3.13090 D12 -0.00063 0.00000 0.00000 -0.00000 -0.00000 -0.00063 D13 3.11944 0.00000 0.00000 0.00001 0.00001 3.11945 D14 0.00553 0.00000 0.00000 0.00000 0.00000 0.00553 D15 -3.13674 -0.00000 0.00000 0.00000 0.00000 -3.13674 D16 -0.00442 -0.00000 0.00000 -0.00000 -0.00000 -0.00442 D17 3.13389 -0.00000 0.00000 -0.00000 -0.00000 3.13389 D18 -3.12152 -0.00000 0.00000 -0.00001 -0.00001 -3.12153 D19 0.01679 0.00000 0.00000 -0.00001 -0.00001 0.01678 D20 -0.84185 0.00000 0.00000 0.00002 0.00002 -0.84183 D21 -2.99329 0.00000 0.00000 0.00002 0.00002 -2.99327 D22 1.21663 0.00000 0.00000 0.00002 0.00002 1.21665 D23 2.27305 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0.00002 0.00002 2.44868 D42 -0.10132 0.00000 0.00000 0.00001 0.00001 -0.10131 D43 0.07859 -0.00000 0.00000 -0.00002 -0.00002 0.07858 D44 2.67212 0.00000 0.00000 -0.00001 -0.00001 2.67211 D45 -2.39379 0.00000 0.00000 -0.00001 -0.00001 -2.39380 D46 0.19973 0.00000 0.00000 -0.00000 -0.00000 0.19973 D47 -2.89630 -0.00000 0.00000 -0.00002 -0.00002 -2.89633 D48 0.26217 -0.00000 0.00000 -0.00002 -0.00002 0.26216 D49 -0.27478 -0.00000 0.00000 -0.00001 -0.00001 -0.27479 D50 2.88370 0.00000 0.00000 -0.00001 -0.00001 2.88369 D51 2.28133 -0.00000 0.00000 -0.00002 -0.00002 2.28131 D52 -0.84337 -0.00000 0.00000 -0.00002 -0.00002 -0.84339 D53 0.05886 0.00000 0.00000 0.00003 0.00003 0.05889 D54 3.08809 0.00000 0.00000 0.00002 0.00002 3.08812 D55 -2.51435 0.00000 0.00000 0.00002 0.00002 -2.51433 D56 0.51488 0.00000 0.00000 0.00002 0.00002 0.51490 D57 1.21941 0.00000 0.00000 0.00004 0.00004 1.21944 D58 -2.03454 0.00000 0.00000 0.00003 0.00003 -2.03451 D59 -0.22434 0.00000 0.00000 0.00001 0.00001 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0.00000 0.00000 0.00005 0.00005 -1.89427 D79 -2.68471 0.00000 0.00000 0.00005 0.00005 -2.68465 D80 0.44096 0.00000 0.00000 0.00005 0.00005 0.44101 D81 0.00826 -0.00000 0.00000 -0.00000 -0.00000 0.00826 D82 3.13970 -0.00000 0.00000 -0.00001 -0.00001 3.13970 D83 -3.12139 0.00000 0.00000 0.00000 0.00000 -3.12139 D84 0.01005 -0.00000 0.00000 0.00000 0.00000 0.01005 D85 -2.95315 0.00000 0.00000 0.00002 0.00002 -2.95312 D86 0.18891 0.00000 0.00000 0.00002 0.00002 0.18893 D87 0.19902 0.00000 0.00000 0.00002 0.00002 0.19904 D88 -2.94211 0.00000 0.00000 0.00003 0.00003 -2.94209 D89 -3.13229 0.00000 0.00000 0.00000 0.00000 -3.13229 D90 0.02181 0.00000 0.00000 0.00000 0.00000 0.02182 D91 0.00884 0.00000 0.00000 0.00000 0.00000 0.00884 D92 -3.12024 -0.00000 0.00000 0.00000 0.00000 -3.12024 D93 3.13426 -0.00000 0.00000 -0.00000 -0.00000 3.13425 D94 -0.00632 -0.00000 0.00000 -0.00000 -0.00000 -0.00632 D95 -0.00688 -0.00000 0.00000 -0.00000 -0.00000 -0.00689 D96 3.13573 0.00000 0.00000 -0.00000 -0.00000 3.13573 D97 -0.00477 0.00000 0.00000 -0.00000 -0.00000 -0.00478 D98 -3.14010 -0.00000 0.00000 0.00000 0.00000 -3.14010 D99 3.12451 0.00000 0.00000 -0.00000 -0.00000 3.12451 D100 -0.01082 0.00000 0.00000 -0.00000 -0.00000 -0.01082 D101 -0.00135 -0.00000 0.00000 -0.00000 -0.00000 -0.00135 D102 -3.13954 -0.00000 0.00000 -0.00000 -0.00000 -3.13954 D103 3.13399 0.00000 0.00000 -0.00000 -0.00000 3.13399 D104 -0.00420 -0.00000 0.00000 -0.00000 -0.00000 -0.00420 D105 0.00328 -0.00000 0.00000 0.00000 0.00000 0.00328 D106 -3.14003 -0.00000 0.00000 -0.00000 -0.00000 -3.14003 D107 3.14146 0.00000 0.00000 0.00000 0.00000 3.14146 D108 -0.00185 0.00000 0.00000 0.00000 0.00000 -0.00185 D109 0.00090 0.00000 0.00000 0.00000 0.00000 0.00090 D110 3.14146 -0.00000 0.00000 -0.00000 -0.00000 3.14146 D111 -3.13897 0.00000 0.00000 0.00000 0.00000 -3.13897 D112 0.00159 -0.00000 0.00000 0.00000 0.00000 0.00159 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000341 0.000006 NO RMS Displacement 0.000066 0.000004 NO Predicted change in Energy=-4.858779D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.698631 5.255614 7.297031 2 9 0 -1.098349 8.020858 3.889230 3 9 0 3.916388 9.708280 4.006339 4 8 0 3.114790 5.639114 4.848443 5 1 0 3.293428 5.419489 3.912401 6 7 0 5.245578 7.458530 0.932355 7 7 0 4.379170 6.034008 2.446614 8 7 0 4.970322 7.082089 3.068859 9 7 0 2.057544 7.509882 8.469822 10 7 0 -0.507691 9.397696 15.390487 11 6 0 4.568139 6.309407 1.168451 12 6 0 5.475836 7.918194 2.150800 13 6 0 4.955343 7.170366 4.518992 14 6 0 3.553387 6.928332 5.047695 15 6 0 2.441475 8.032681 4.942333 16 6 0 1.081354 7.560688 4.600096 17 6 0 0.135997 8.437675 4.212819 18 6 0 0.376368 9.857395 4.376367 19 6 0 1.664947 10.258632 4.339090 20 6 0 2.680450 9.398547 4.454180 21 6 0 3.101076 7.551030 6.299582 22 6 0 2.320459 6.882260 7.360414 23 6 0 1.044214 5.475813 8.866492 24 6 0 1.333870 6.725485 9.339875 25 6 0 0.939463 7.282818 10.648346 26 6 0 0.403368 6.470799 11.655534 27 6 0 0.027321 7.009771 12.875250 28 6 0 0.189755 8.380488 13.107044 29 6 0 0.730896 9.201242 12.111668 30 6 0 1.101400 8.651348 10.894501 31 6 0 -0.195960 8.943283 14.369973 32 1 0 4.204427 5.657428 0.387761 33 1 0 5.989666 8.831479 2.410312 34 1 0 0.851258 6.506407 4.679745 35 1 0 -0.454249 10.488450 4.687146 36 1 0 3.741212 8.326387 6.707727 37 1 0 0.481633 4.685471 9.341284 38 1 0 0.286113 5.404491 11.497214 39 1 0 -0.385557 6.374030 13.650069 40 1 0 0.857298 10.262448 12.293550 41 1 0 1.521010 9.280568 10.118847 42 1 0 5.341379 8.145051 4.803995 43 1 0 5.601836 6.391971 4.932270 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.204112 0.000000 3 F 5.964338 5.292324 0.000000 4 O 2.854498 4.933897 4.231999 0.000000 5 H 3.745124 5.104446 4.334816 0.977917 0.000000 6 N 7.612015 7.021733 4.034538 4.815214 4.104784 7 N 5.596225 6.002661 4.018356 2.742879 1.924838 8 N 5.649549 6.195407 2.981028 2.948236 2.507544 9 N 2.566316 5.585927 5.311396 4.210929 5.164033 10 N 9.355679 11.598425 12.217518 11.763672 12.728751 11 C 6.848653 6.514660 4.475570 4.012962 3.153744 12 C 6.916668 6.800925 3.013189 4.248061 3.756284 13 C 4.689344 6.145497 2.789847 2.416798 2.489073 14 C 3.361192 4.916737 2.990703 1.376282 1.906064 15 C 3.715982 3.693172 2.420554 2.488239 2.935193 16 C 3.601091 2.338417 3.605844 2.808734 3.154509 17 C 4.698904 1.342407 3.993548 4.136323 4.378249 18 C 5.608480 2.405194 3.562429 5.051308 5.330996 19 C 5.812120 3.584105 2.341495 4.868412 5.123604 20 C 5.119537 4.061591 1.350569 3.804922 4.062286 21 C 2.868918 4.864741 3.252295 2.400295 3.206104 22 C 1.742603 5.003377 4.667247 2.913138 3.869776 23 C 1.714631 5.986733 7.055795 4.523126 5.441062 24 C 2.542987 6.107635 6.634235 4.952256 5.916330 25 C 3.989637 7.098100 7.672105 6.408797 7.374693 26 C 4.706477 8.060603 9.018468 7.374279 8.331495 27 C 6.081683 9.112518 10.053078 8.708662 9.671045 28 C 6.767406 9.314324 9.923389 9.180165 10.146021 29 C 6.299621 8.505759 8.723577 8.433632 9.385958 30 C 4.982919 7.369548 7.515852 7.048553 7.999976 31 C 8.198468 10.559884 11.175935 10.608399 11.573840 32 H 7.360603 6.779788 5.439345 4.591876 3.648235 33 H 7.421578 7.285894 2.759450 4.939696 4.600831 34 H 3.022037 2.592189 4.483357 2.429862 2.781079 35 H 6.231289 2.672180 4.491618 6.023298 6.351353 36 H 3.734844 5.608799 3.039377 3.327278 4.057637 37 H 2.446450 6.583771 8.092453 5.294201 6.157739 38 H 4.433837 8.163549 9.370950 7.229289 8.159263 39 H 6.779070 9.924419 11.073639 9.500587 10.453146 40 H 7.123301 8.915260 8.851157 9.049922 9.981615 41 H 4.918785 6.874303 6.579022 6.601324 7.521261 42 H 5.275764 6.505561 2.260650 3.352521 3.523880 43 H 4.703021 6.973786 3.833535 2.599850 2.704552 6 7 8 9 10 6 N 0.000000 7 N 2.252311 0.000000 8 N 2.186807 1.354668 0.000000 9 N 8.184107 6.621721 6.151234 0.000000 10 N 15.681137 14.238668 13.681855 7.618391 0.000000 11 C 1.354677 1.321081 2.090536 7.813721 15.413237 12 C 1.322467 2.200077 1.340690 7.195934 14.604137 13 C 3.609881 2.432702 1.452894 4.911371 12.369121 14 C 4.481144 2.871822 2.438676 3.779774 11.382594 15 C 4.926719 3.738713 3.287643 3.586628 10.941881 16 C 5.550092 4.224196 4.206877 3.991278 11.060389 17 C 6.150446 5.186677 5.149462 4.761850 11.237270 18 C 6.428450 5.862138 5.524158 5.009346 11.059102 19 C 5.680434 5.366183 4.757039 4.977218 11.295793 20 C 4.769360 4.270374 3.539577 4.481121 11.391535 21 C 5.780534 4.333618 3.761855 2.408442 9.953790 22 C 7.085785 5.394744 5.047688 1.301468 8.877382 23 C 9.194192 7.255919 7.183801 2.306864 7.768660 24 C 9.301893 7.567631 7.257864 1.376944 6.866001 25 C 10.628922 8.981065 8.587009 2.459193 5.390257 26 C 11.807166 10.040020 9.744831 3.736945 4.831834 27 C 13.040872 11.342273 10.981976 4.876445 3.509251 28 C 13.214931 11.691960 11.193963 5.074487 2.595237 29 C 12.181808 10.805302 10.209600 4.228917 3.510462 30 C 10.855477 9.431916 8.869712 2.845386 4.833229 31 C 14.573414 13.098175 12.564620 6.476473 1.159791 32 H 2.150476 2.100290 3.131220 8.565068 16.164017 33 H 2.150119 3.228136 2.129111 7.343423 14.526569 34 H 5.853163 4.201928 4.460163 4.102045 11.177043 35 H 7.467723 6.944349 6.606672 5.430433 10.758908 36 H 6.030855 4.880480 4.037369 2.570291 9.725801 37 H 10.054607 8.034042 8.076845 3.349663 7.731538 38 H 11.850385 9.953029 9.787406 4.090935 5.633239 39 H 13.950845 12.179313 11.880606 5.838996 3.490920 40 H 12.497828 11.280312 10.588983 4.861903 3.493138 41 H 10.078882 8.807520 8.150668 2.478403 5.649737 42 H 3.933203 3.307506 2.068397 4.962389 12.159546 43 H 4.154972 2.793123 2.085035 5.130887 12.479383 11 12 13 14 15 11 C 0.000000 12 C 2.092157 0.000000 13 C 3.480992 2.537418 0.000000 14 C 4.057256 3.614919 1.517758 0.000000 15 C 4.662034 4.124695 2.691159 1.570681 0.000000 16 C 5.049709 5.043642 3.894447 2.590592 1.479808 17 C 5.782870 5.747666 4.992586 3.828014 2.451824 18 C 6.360023 5.892217 5.311072 4.373048 2.813284 19 C 5.837624 4.978869 4.516244 3.893485 2.433465 20 C 4.888984 3.912950 3.184984 2.686306 1.470031 21 C 5.479271 4.794443 2.598791 1.469544 1.584041 22 C 6.612158 6.178158 3.885782 2.621241 2.680528 23 C 8.507219 8.408628 6.088449 4.794681 4.887631 24 C 8.798056 8.382197 6.045982 4.836342 4.719526 25 C 10.197216 9.653531 7.328637 6.190763 5.947850 26 C 11.284958 10.870366 8.493533 7.334541 7.187519 27 C 12.576116 12.063390 9.702487 8.585475 8.354978 28 C 12.883696 12.173563 9.895952 8.853015 8.476657 29 C 11.951617 11.107635 8.922956 7.939287 7.462639 30 C 10.587682 9.804361 7.595610 6.570096 6.132443 31 C 14.279850 13.510302 11.257042 10.248048 9.831869 32 H 1.080203 3.136216 4.463174 4.873811 5.430833 33 H 3.150208 1.079563 2.876743 4.063646 4.431576 34 H 5.116952 5.456686 4.160553 2.759512 2.219742 35 H 7.420916 6.942994 6.348357 5.372670 3.805409 36 H 5.952781 4.892967 2.757002 2.178427 2.211831 37 H 9.280727 9.332504 7.031593 5.735939 5.864774 38 H 11.217753 10.982140 8.579955 7.388739 7.383728 39 H 13.428852 12.998983 10.608296 9.477519 9.304188 40 H 12.375973 11.388669 9.316581 8.419479 7.843587 41 H 9.910721 8.999249 6.899709 5.948122 5.403775 42 H 4.145440 2.666268 1.086398 2.176399 2.905376 43 H 3.904060 3.175187 1.093001 2.120648 3.560887 16 17 18 19 20 16 C 0.000000 17 C 1.346399 0.000000 18 C 2.412866 1.449183 0.000000 19 C 2.772653 2.381074 1.350117 0.000000 20 C 2.440517 2.730526 2.350616 1.335754 0.000000 21 C 2.639626 3.732615 4.054888 3.638283 2.644949 22 C 3.100807 4.135039 4.640632 4.577989 3.861022 23 C 4.748707 5.590542 6.309160 6.614986 6.126468 24 C 4.819422 5.536533 5.946603 6.131932 5.729621 25 C 6.056292 6.587508 6.803179 7.013451 6.773111 26 C 7.171243 7.702863 8.028452 8.334843 8.100390 27 C 8.360184 8.780002 8.970051 9.279167 9.146572 28 C 8.592740 8.894571 8.856681 9.087388 9.061571 29 C 7.696620 7.957937 7.771172 7.899588 7.904228 30 C 6.388229 6.754446 6.668305 6.773061 6.673038 31 C 9.949552 10.175147 10.051633 10.286483 10.334600 32 H 5.578508 6.238025 6.942819 6.575183 5.731861 33 H 5.522824 6.137552 6.035477 4.945720 3.930632 34 H 1.082034 2.111733 3.398041 3.854520 3.429475 35 H 3.307181 2.186105 1.088457 2.159849 3.326936 36 H 3.478972 4.385719 4.370515 3.695252 2.711682 37 H 5.577222 6.363934 7.170097 7.581708 7.136643 38 H 7.269927 7.892095 8.398986 8.758003 8.443321 39 H 9.244566 9.674314 9.935589 10.295098 10.154432 40 H 8.157140 8.315545 7.942112 7.995357 8.094809 41 H 5.797232 6.124533 5.883793 5.863695 5.783311 42 H 4.304749 5.247011 5.269376 4.266089 2.962121 43 H 4.680918 5.880299 6.294737 5.549958 4.219308 21 22 23 24 25 21 C 0.000000 22 C 1.477153 0.000000 23 C 3.889246 2.423874 0.000000 24 C 3.612191 2.217251 1.367359 0.000000 25 C 4.863770 3.588605 2.539930 1.475897 0.000000 26 C 6.093501 4.721503 3.029758 2.508580 1.400429 27 C 7.278760 5.973956 4.411036 3.779784 2.421913 28 C 7.450189 6.309385 5.210519 4.270784 2.795020 29 C 6.490092 5.520761 4.950571 3.765075 2.421810 30 C 5.130563 4.135885 3.768303 2.485931 1.399889 31 C 8.828365 7.727489 6.621909 5.706215 4.230465 32 H 6.304977 7.325806 9.050349 9.461563 10.889512 33 H 5.010980 6.462666 8.797742 8.609907 9.786118 34 H 2.962565 3.079904 4.316041 4.690173 6.019534 35 H 4.885563 5.277308 6.696182 6.245411 6.910457 36 H 1.085143 2.128390 4.478821 3.909781 4.946444 37 H 4.932024 3.482960 1.080076 2.210874 2.943506 38 H 6.288643 4.841021 2.738705 2.738053 2.162304 39 H 8.220195 6.865900 5.072834 4.653786 3.404691 40 H 6.950825 6.156487 5.889952 4.632647 3.404650 41 H 4.480480 3.741651 4.033843 2.677736 2.146991 42 H 2.758369 4.154020 6.488016 6.216873 7.367276 43 H 3.076810 4.111411 6.090104 6.144408 7.429996 26 27 28 29 30 26 C 0.000000 27 C 1.385499 0.000000 28 C 2.408199 1.399635 0.000000 29 C 2.787589 2.425000 1.399015 0.000000 30 C 2.412719 2.787793 2.408279 1.386057 0.000000 31 C 3.720289 2.454083 1.435446 2.454699 3.721193 32 H 11.919409 13.236858 13.612964 12.730830 11.357108 33 H 11.056838 12.181261 12.176306 11.041182 9.793317 34 H 6.990244 8.252185 8.658472 7.906333 6.579250 35 H 8.089219 8.909443 8.703616 7.627909 6.657796 36 H 6.250216 7.318798 7.318950 6.247396 4.960169 37 H 2.923914 4.254137 5.283870 5.303711 4.304041 38 H 1.084356 2.131403 3.384877 3.871783 3.401476 39 H 2.147077 1.083965 2.156788 3.406798 3.871741 40 H 3.871655 3.406926 2.156191 1.084074 2.147689 41 H 3.391951 3.871096 3.392890 2.145205 1.083341 42 H 8.609917 9.730017 9.774215 8.704837 7.438281 43 H 8.498974 9.723570 10.003586 9.119310 7.804287 31 32 33 34 35 31 C 0.000000 32 H 15.022067 0.000000 33 H 13.465064 4.165620 0.000000 34 H 10.046669 5.512316 6.079434 0.000000 35 H 9.808741 7.970367 7.032322 4.190594 0.000000 36 H 8.636660 6.876036 4.876314 3.972012 5.134117 37 H 6.623881 9.745228 9.775796 5.018205 7.497429 38 H 4.583469 11.782916 11.262618 6.929033 8.530640 39 H 2.674934 14.052412 13.153504 9.056156 9.862412 40 H 2.676019 13.196866 11.227968 8.489871 7.721956 41 H 4.597153 10.724827 8.921440 6.142343 5.904575 42 H 11.081843 5.194617 2.573165 4.781400 6.252557 43 H 11.366348 4.810911 3.530140 4.758661 7.315558 36 37 38 39 40 36 H 0.000000 37 H 5.551284 0.000000 38 H 6.588959 2.281064 0.000000 39 H 8.308913 4.708384 2.454777 0.000000 40 H 6.577743 6.321366 4.955819 4.301701 0.000000 41 H 4.180371 4.774916 4.295211 4.955047 2.476677 42 H 2.493514 7.494853 8.824148 10.685848 8.982415 43 H 3.218095 6.969076 8.504735 10.575879 9.574950 41 42 43 41 H 0.000000 42 H 6.643213 0.000000 43 H 7.204007 1.776959 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3249911 0.0642611 0.0618947 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.0080873737 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2862.9739663099 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ 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-94797.chk" B after Tr= 0.000026 -0.000010 0.000009 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36561243. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 1513. Iteration 1 A*A^-1 deviation from orthogonality is 2.57D-15 for 2427 2015. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 1513. Iteration 1 A^-1*A deviation from orthogonality is 1.66D-15 for 2427 2015. Error on total polarization charges = 0.00838 SCF Done: E(RwB97XD) = -1754.31092692 A.U. after 4 cycles NFock= 4 Conv=0.94D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001583 -0.000000223 0.000000060 2 9 -0.000000109 -0.000002392 -0.000000166 3 9 -0.000001222 0.000001046 -0.000000097 4 8 0.000001295 0.000000575 0.000000338 5 1 0.000001689 0.000000702 0.000000061 6 7 0.000000137 0.000001834 0.000000335 7 7 0.000001283 0.000001248 0.000000145 8 7 0.000000506 0.000001782 0.000000216 9 7 0.000000052 -0.000000028 0.000000064 10 7 -0.000001508 -0.000001435 -0.000000182 11 6 0.000001215 0.000001319 0.000000020 12 6 0.000000117 0.000002131 0.000000063 13 6 0.000000435 0.000001768 0.000000057 14 6 0.000000891 0.000001005 0.000000055 15 6 -0.000000529 -0.000000163 -0.000000105 16 6 0.000000293 -0.000001009 0.000000017 17 6 -0.000000681 -0.000001347 -0.000000132 18 6 -0.000001593 -0.000001617 -0.000000145 19 6 -0.000001708 -0.000000350 -0.000000224 20 6 -0.000001097 0.000000248 0.000000067 21 6 -0.000000105 0.000000568 0.000000052 22 6 0.000000504 0.000000124 0.000000004 23 6 0.000001294 -0.000000718 0.000000132 24 6 0.000000524 -0.000000422 -0.000000033 25 6 0.000000037 -0.000000751 -0.000000036 26 6 0.000000529 -0.000000962 0.000000073 27 6 0.000000166 -0.000001271 -0.000000170 28 6 -0.000000744 -0.000000948 -0.000000012 29 6 -0.000001314 -0.000000787 -0.000000193 30 6 -0.000000902 -0.000000364 -0.000000058 31 6 -0.000001446 -0.000001227 -0.000000310 32 1 0.000001629 0.000001058 0.000000202 33 1 -0.000000671 0.000002425 0.000000073 34 1 0.000000854 -0.000000993 0.000000022 35 1 -0.000001926 -0.000001933 -0.000000324 36 1 -0.000000491 0.000001132 -0.000000009 37 1 0.000001942 -0.000001036 0.000000091 38 1 0.000001305 -0.000001040 0.000000031 39 1 0.000000541 -0.000001415 -0.000000036 40 1 -0.000002057 -0.000000618 -0.000000187 41 1 -0.000001300 -0.000000291 -0.000000091 42 1 -0.000000293 0.000002082 0.000000114 43 1 0.000000876 0.000002292 0.000000219 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002425 RMS 0.000000965 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000206 RMS 0.000000056 Search for a local minimum. Step number 191 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 191 DE= -3.18D-11 DEPred=-4.86D-11 R= 6.55D-01 Trust test= 6.55D-01 RLast= 1.84D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 0 0 0 -1 -1 -1 0 -1 ITU= -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 ITU= -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 0 0 -1 ITU= -1 0 -1 -1 0 -1 0 0 0 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 Eigenvalues --- 0.00221 0.00268 0.00364 0.00982 0.01164 Eigenvalues --- 0.01276 0.01558 0.01590 0.01688 0.01818 Eigenvalues --- 0.01867 0.01975 0.01990 0.02057 0.02102 Eigenvalues --- 0.02117 0.02144 0.02158 0.02165 0.02198 Eigenvalues --- 0.02212 0.02226 0.02257 0.02274 0.02391 Eigenvalues --- 0.02466 0.02530 0.02553 0.02601 0.02808 Eigenvalues --- 0.03241 0.03550 0.05079 0.05411 0.05500 Eigenvalues --- 0.05827 0.06322 0.06630 0.07126 0.07309 Eigenvalues --- 0.07927 0.08263 0.09242 0.10426 0.12347 Eigenvalues --- 0.13162 0.15153 0.15855 0.15914 0.15969 Eigenvalues --- 0.15994 0.16002 0.16010 0.16038 0.16131 Eigenvalues --- 0.16734 0.17801 0.19288 0.20636 0.20838 Eigenvalues --- 0.22017 0.22683 0.22863 0.22987 0.23846 Eigenvalues --- 0.24036 0.24290 0.24661 0.24779 0.25018 Eigenvalues --- 0.25125 0.25535 0.25858 0.26033 0.28261 Eigenvalues --- 0.29539 0.30095 0.30459 0.30981 0.32474 Eigenvalues --- 0.33237 0.34041 0.34414 0.34843 0.35014 Eigenvalues --- 0.35158 0.35204 0.35291 0.35391 0.35418 Eigenvalues --- 0.35447 0.35474 0.35625 0.35705 0.35792 Eigenvalues --- 0.36005 0.36223 0.36906 0.40672 0.42211 Eigenvalues --- 0.42425 0.42616 0.44231 0.45842 0.46643 Eigenvalues --- 0.46832 0.47933 0.48364 0.49100 0.50498 Eigenvalues --- 0.51287 0.51421 0.52036 0.52742 0.53523 Eigenvalues --- 0.55032 0.56215 0.56862 0.58200 0.61259 Eigenvalues --- 0.64732 0.68179 1.28582 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 191 190 189 188 187 186 185 184 183 182 RFO step: Lambda=-5.11516174D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.60908 0.39092 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002617 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29304 -0.00000 -0.00000 0.00000 -0.00000 3.29304 R2 3.24018 0.00000 0.00000 -0.00000 0.00000 3.24018 R3 2.53678 -0.00000 0.00000 -0.00000 -0.00000 2.53678 R4 2.55221 0.00000 0.00000 -0.00000 0.00000 2.55221 R5 1.84800 0.00000 0.00000 -0.00000 0.00000 1.84800 R6 2.60080 -0.00000 -0.00000 0.00000 0.00000 2.60080 R7 2.55997 -0.00000 -0.00000 0.00000 -0.00000 2.55997 R8 2.49910 -0.00000 -0.00000 -0.00000 -0.00000 2.49910 R9 2.55995 0.00000 0.00000 -0.00000 0.00000 2.55995 R10 2.49648 0.00000 0.00000 -0.00000 0.00000 2.49648 R11 2.53354 0.00000 0.00000 -0.00000 0.00000 2.53354 R12 2.74557 -0.00000 -0.00000 -0.00000 -0.00000 2.74557 R13 2.45942 0.00000 0.00000 0.00000 0.00000 2.45942 R14 2.60205 0.00000 -0.00000 -0.00000 -0.00000 2.60205 R15 2.19169 -0.00000 -0.00000 0.00000 0.00000 2.19169 R16 2.04129 -0.00000 -0.00000 0.00000 -0.00000 2.04129 R17 2.04008 -0.00000 -0.00000 0.00000 -0.00000 2.04008 R18 2.86815 0.00000 -0.00000 0.00000 0.00000 2.86815 R19 2.05300 -0.00000 -0.00000 0.00000 -0.00000 2.05299 R20 2.06547 -0.00000 -0.00000 -0.00000 -0.00000 2.06547 R21 2.96816 -0.00000 0.00000 -0.00000 0.00000 2.96816 R22 2.77703 0.00000 -0.00000 0.00000 -0.00000 2.77703 R23 2.79643 -0.00000 -0.00000 0.00000 -0.00000 2.79643 R24 2.77796 0.00000 -0.00000 0.00000 -0.00000 2.77796 R25 2.99340 -0.00000 0.00000 0.00000 0.00000 2.99341 R26 2.54433 0.00000 0.00000 0.00000 0.00000 2.54433 R27 2.04475 -0.00000 -0.00000 0.00000 -0.00000 2.04475 R28 2.73856 -0.00000 -0.00000 0.00000 -0.00000 2.73856 R29 2.55135 0.00000 0.00000 -0.00000 0.00000 2.55135 R30 2.05689 -0.00000 0.00000 -0.00000 0.00000 2.05689 R31 2.52421 0.00000 0.00000 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-0.00000 0.02182 D91 0.00884 0.00000 -0.00000 0.00000 -0.00000 0.00884 D92 -3.12024 -0.00000 -0.00000 -0.00000 -0.00000 -3.12024 D93 3.13425 0.00000 0.00000 -0.00000 0.00000 3.13425 D94 -0.00632 -0.00000 0.00000 -0.00000 -0.00000 -0.00632 D95 -0.00689 0.00000 0.00000 -0.00000 0.00000 -0.00689 D96 3.13573 -0.00000 0.00000 0.00000 0.00000 3.13573 D97 -0.00478 -0.00000 0.00000 -0.00000 0.00000 -0.00478 D98 -3.14010 -0.00000 -0.00000 -0.00000 -0.00000 -3.14010 D99 3.12451 0.00000 0.00000 0.00000 0.00000 3.12451 D100 -0.01082 0.00000 0.00000 0.00000 0.00000 -0.01082 D101 -0.00135 0.00000 0.00000 -0.00000 0.00000 -0.00135 D102 -3.13954 0.00000 0.00000 -0.00000 -0.00000 -3.13954 D103 3.13399 0.00000 0.00000 0.00000 0.00000 3.13399 D104 -0.00420 0.00000 0.00000 0.00000 0.00000 -0.00420 D105 0.00328 0.00000 -0.00000 0.00000 0.00000 0.00328 D106 -3.14003 0.00000 0.00000 0.00000 0.00000 -3.14003 D107 3.14146 0.00000 -0.00000 0.00000 0.00000 3.14146 D108 -0.00185 0.00000 -0.00000 0.00000 0.00000 -0.00185 D109 0.00090 -0.00000 -0.00000 -0.00000 -0.00000 0.00090 D110 3.14146 0.00000 0.00000 -0.00000 -0.00000 3.14146 D111 -3.13897 -0.00000 -0.00000 -0.00000 -0.00000 -3.13897 D112 0.00159 0.00000 -0.00000 -0.00000 -0.00000 0.00159 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000124 0.000006 NO RMS Displacement 0.000026 0.000004 NO Predicted change in Energy=-1.858223D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.698598 5.255630 7.297021 2 9 0 -1.098346 8.020830 3.889181 3 9 0 3.916380 9.708285 4.006346 4 8 0 3.114795 5.639117 4.848451 5 1 0 3.293441 5.419489 3.912411 6 7 0 5.245584 7.458535 0.932367 7 7 0 4.379188 6.034007 2.446627 8 7 0 4.970329 7.082095 3.068871 9 7 0 2.057539 7.509886 8.469824 10 7 0 -0.507647 9.397683 15.390512 11 6 0 4.568156 6.309404 1.168464 12 6 0 5.475835 7.918204 2.150811 13 6 0 4.955343 7.170377 4.519003 14 6 0 3.553384 6.928338 5.047700 15 6 0 2.441465 8.032680 4.942323 16 6 0 1.081352 7.560677 4.600074 17 6 0 0.135993 8.437656 4.212782 18 6 0 0.376353 9.857378 4.376325 19 6 0 1.664930 10.258624 4.339063 20 6 0 2.680438 9.398545 4.454169 21 6 0 3.101060 7.551039 6.299580 22 6 0 2.320443 6.882269 7.360412 23 6 0 1.044187 5.475826 8.866485 24 6 0 1.333859 6.725491 9.339875 25 6 0 0.939463 7.282820 10.648351 26 6 0 0.403348 6.470803 11.655531 27 6 0 0.027312 7.009771 12.875251 28 6 0 0.189777 8.380482 13.107059 29 6 0 0.730938 9.201234 12.111692 30 6 0 1.101431 8.651344 10.894520 31 6 0 -0.195927 8.943274 14.369993 32 1 0 4.204453 5.657420 0.387775 33 1 0 5.989655 8.831495 2.410321 34 1 0 0.851261 6.506394 4.679726 35 1 0 -0.454272 10.488430 4.687088 36 1 0 3.741187 8.326403 6.707725 37 1 0 0.481601 4.685486 9.341274 38 1 0 0.286067 5.404500 11.497200 39 1 0 -0.385583 6.374032 13.650063 40 1 0 0.857364 10.262435 12.293585 41 1 0 1.521056 9.280562 10.118874 42 1 0 5.341374 8.145064 4.804005 43 1 0 5.601836 6.391984 4.932287 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.204095 0.000000 3 F 5.964330 5.292325 0.000000 4 O 2.854500 4.933895 4.231999 0.000000 5 H 3.745124 5.104440 4.334818 0.977917 0.000000 6 N 7.612012 7.021707 4.034539 4.815212 4.104782 7 N 5.596227 6.002650 4.018363 2.742880 1.924839 8 N 5.649553 6.195397 2.981030 2.948236 2.507543 9 N 2.566316 5.585962 5.311393 4.210928 5.164032 10 N 9.355679 11.598504 12.217518 11.763671 12.728751 11 C 6.848651 6.514640 4.475576 4.012961 3.153743 12 C 6.916668 6.800906 3.013188 4.248060 3.756282 13 C 4.689352 6.145494 2.789846 2.416797 2.489072 14 C 3.361195 4.916737 2.990701 1.376282 1.906063 15 C 3.715973 3.693171 2.420554 2.488238 2.935191 16 C 3.601076 2.338417 3.605845 2.808732 3.154505 17 C 4.698888 1.342407 3.993549 4.136322 4.378245 18 C 5.608465 2.405194 3.562429 5.051306 5.330992 19 C 5.812108 3.584105 2.341495 4.868412 5.123603 20 C 5.119528 4.061591 1.350569 3.804922 4.062286 21 C 2.868918 4.864745 3.252289 2.400294 3.206102 22 C 1.742603 5.003388 4.667242 2.913137 3.869775 23 C 1.714631 5.986740 7.055789 4.523127 5.441063 24 C 2.542987 6.107667 6.634230 4.952255 5.916330 25 C 3.989637 7.098148 7.672102 6.408796 7.374693 26 C 4.706477 8.060636 9.018465 7.374278 8.331494 27 C 6.081683 9.112564 10.053075 8.708660 9.671044 28 C 6.767407 9.314392 9.923387 9.180164 10.146022 29 C 6.299621 8.505841 8.723576 8.433631 9.385959 30 C 4.982919 7.369623 7.515850 7.048553 7.999977 31 C 8.198469 10.559957 11.175934 10.608397 11.573840 32 H 7.360599 6.779766 5.439352 4.591876 3.648234 33 H 7.421578 7.285874 2.759443 4.939694 4.600829 34 H 3.022023 2.592189 4.483358 2.429861 2.781075 35 H 6.231275 2.672178 4.491618 6.023297 6.351349 36 H 3.734848 5.608801 3.039365 3.327278 4.057636 37 H 2.446450 6.583774 8.092446 5.294202 6.157740 38 H 4.433837 8.163562 9.370946 7.229288 8.159261 39 H 6.779070 9.924455 11.073636 9.500585 10.453145 40 H 7.123302 8.915358 8.851158 9.049922 9.981617 41 H 4.918786 6.874392 6.579021 6.601324 7.521264 42 H 5.275772 6.505561 2.260648 3.352521 3.523880 43 H 4.703035 6.973783 3.833534 2.599848 2.704549 6 7 8 9 10 6 N 0.000000 7 N 2.252311 0.000000 8 N 2.186807 1.354668 0.000000 9 N 8.184103 6.621721 6.151231 0.000000 10 N 15.681133 14.238667 13.681849 7.618391 0.000000 11 C 1.354677 1.321081 2.090537 7.813720 15.413238 12 C 1.322467 2.200077 1.340690 7.195930 14.604130 13 C 3.609881 2.432701 1.452894 4.911367 12.369109 14 C 4.481140 2.871822 2.438675 3.779773 11.382592 15 C 4.926710 3.738712 3.287641 3.586639 10.941899 16 C 5.550076 4.224190 4.206871 3.991301 11.060428 17 C 6.150424 5.186669 5.149454 4.761880 11.237330 18 C 6.428429 5.862132 5.524151 5.009375 11.059164 19 C 5.680419 5.366181 4.757035 4.977238 11.295834 20 C 4.769351 4.270375 3.539575 4.481130 11.391553 21 C 5.780530 4.333619 3.761855 2.408441 9.953788 22 C 7.085781 5.394744 5.047687 1.301468 8.877382 23 C 9.194189 7.255920 7.183802 2.306864 7.768661 24 C 9.301889 7.567632 7.257862 1.376944 6.866001 25 C 10.628918 8.981065 8.587006 2.459193 5.390257 26 C 11.807163 10.040020 9.744830 3.736946 4.831834 27 C 13.040868 11.342273 10.981973 4.876446 3.509251 28 C 13.214928 11.691960 11.193958 5.074487 2.595237 29 C 12.181804 10.805302 10.209593 4.228916 3.510462 30 C 10.855473 9.431917 8.869706 2.845385 4.833229 31 C 14.573411 13.098175 12.564615 6.476473 1.159791 32 H 2.150476 2.100290 3.131220 8.565068 16.164021 33 H 2.150119 3.228136 2.129111 7.343417 14.526557 34 H 5.853148 4.201923 4.460157 4.102067 11.177081 35 H 7.467700 6.944342 6.606666 5.430470 10.758990 36 H 6.030852 4.880481 4.037369 2.570285 9.725791 37 H 10.054604 8.034044 8.076847 3.349663 7.731539 38 H 11.850383 9.953029 9.787408 4.090937 5.633238 39 H 13.950842 12.179312 11.880605 5.838997 3.490920 40 H 12.497824 11.280312 10.588975 4.861902 3.493138 41 H 10.078879 8.807521 8.150661 2.478401 5.649737 42 H 3.933203 3.307506 2.068397 4.962384 12.159532 43 H 4.154974 2.793121 2.085035 5.130879 12.479362 11 12 13 14 15 11 C 0.000000 12 C 2.092158 0.000000 13 C 3.480992 2.537418 0.000000 14 C 4.057255 3.614916 1.517758 0.000000 15 C 4.662029 4.124687 2.691161 1.570681 0.000000 16 C 5.049697 5.043630 3.894446 2.590592 1.479808 17 C 5.782854 5.747648 4.992584 3.828014 2.451823 18 C 6.360008 5.892200 5.311071 4.373048 2.813284 19 C 5.837616 4.978856 4.516245 3.893486 2.433466 20 C 4.888981 3.912942 3.184985 2.686306 1.470031 21 C 5.479269 4.794440 2.598792 1.469544 1.584042 22 C 6.612156 6.178155 3.885782 2.621241 2.680531 23 C 8.507217 8.408626 6.088451 4.794683 4.887631 24 C 8.798055 8.382194 6.045980 4.836342 4.719533 25 C 10.197216 9.653526 7.328631 6.190762 5.947861 26 C 11.284957 10.870363 8.493532 7.334541 7.187526 27 C 12.576115 12.063386 9.702482 8.585475 8.354988 28 C 12.883696 12.173557 9.895942 8.853013 8.476673 29 C 11.951618 11.107627 8.922943 7.939285 7.462659 30 C 10.587683 9.804354 7.595598 6.570094 6.132461 31 C 14.279851 13.510295 11.257031 10.248046 9.831886 32 H 1.080203 3.136216 4.463174 4.873810 5.430828 33 H 3.150208 1.079563 2.876744 4.063642 4.431568 34 H 5.116940 5.456675 4.160552 2.759513 2.219742 35 H 7.420900 6.942977 6.348358 5.372672 3.805410 36 H 5.952780 4.892964 2.757005 2.178426 2.211831 37 H 9.280726 9.332502 7.031596 5.735941 5.864771 38 H 11.217751 10.982139 8.579958 7.388741 7.383731 39 H 13.428851 12.998980 10.608294 9.477519 9.304195 40 H 12.375975 11.388659 9.316564 8.419476 7.843611 41 H 9.910724 8.999240 6.899692 5.948119 5.403798 42 H 4.145440 2.666268 1.086398 2.176399 2.905379 43 H 3.904059 3.175190 1.093001 2.120648 3.560888 16 17 18 19 20 16 C 0.000000 17 C 1.346399 0.000000 18 C 2.412866 1.449183 0.000000 19 C 2.772654 2.381075 1.350117 0.000000 20 C 2.440517 2.730526 2.350615 1.335755 0.000000 21 C 2.639628 3.732618 4.054890 3.638285 2.644947 22 C 3.100814 4.135048 4.640640 4.577994 3.861022 23 C 4.748710 5.590546 6.309163 6.614986 6.126465 24 C 4.819440 5.536558 5.946626 6.131946 5.729626 25 C 6.056318 6.587546 6.803216 7.013475 6.773121 26 C 7.171260 7.702889 8.028477 8.334859 8.100396 27 C 8.360206 8.780037 8.970086 9.279190 9.146581 28 C 8.592775 8.894624 8.856735 9.087423 9.061586 29 C 7.696663 7.958002 7.771240 7.899632 7.904248 30 C 6.388271 6.754507 6.668367 6.773102 6.673057 31 C 9.949589 10.175204 10.051691 10.286521 10.334617 32 H 5.578496 6.238009 6.942804 6.575175 5.731859 33 H 5.522811 6.137534 6.035459 4.945704 3.930621 34 H 1.082034 2.111733 3.398041 3.854522 3.429475 35 H 3.307181 2.186105 1.088457 2.159849 3.326936 36 H 3.478973 4.385720 4.370517 3.695251 2.711677 37 H 5.577221 6.363934 7.170095 7.581705 7.136638 38 H 7.269932 7.892104 8.398996 8.758009 8.443322 39 H 9.244583 9.674341 9.935616 10.295115 10.154439 40 H 8.157191 8.315622 7.942194 7.995411 8.094834 41 H 5.797283 6.124607 5.883870 5.863746 5.783335 42 H 4.304751 5.247012 5.269379 4.266092 2.962124 43 H 4.680917 5.880297 6.294737 5.549959 4.219309 21 22 23 24 25 21 C 0.000000 22 C 1.477153 0.000000 23 C 3.889246 2.423875 0.000000 24 C 3.612191 2.217251 1.367359 0.000000 25 C 4.863769 3.588606 2.539930 1.475897 0.000000 26 C 6.093502 4.721504 3.029758 2.508581 1.400429 27 C 7.278760 5.973957 4.411035 3.779784 2.421913 28 C 7.450189 6.309385 5.210520 4.270784 2.795020 29 C 6.490090 5.520760 4.950572 3.765075 2.421810 30 C 5.130561 4.135884 3.768305 2.485931 1.399889 31 C 8.828364 7.727489 6.621909 5.706216 4.230465 32 H 6.304975 7.325805 9.050347 9.461563 10.889514 33 H 5.010977 6.462662 8.797740 8.609902 9.786111 34 H 2.962568 3.079912 4.316045 4.690191 6.019560 35 H 4.885568 5.277319 6.696188 6.245441 6.910505 36 H 1.085143 2.128389 4.478822 3.909778 4.946439 37 H 4.932024 3.482960 1.080076 2.210875 2.943507 38 H 6.288646 4.841023 2.738703 2.738053 2.162304 39 H 8.220196 6.865901 5.072833 4.653786 3.404691 40 H 6.950822 6.156486 5.889953 4.632647 3.404650 41 H 4.480476 3.741650 4.033845 2.677736 2.146991 42 H 2.758372 4.154021 6.488019 6.216870 7.367269 43 H 3.076813 4.111412 6.090109 6.144403 7.429986 26 27 28 29 30 26 C 0.000000 27 C 1.385499 0.000000 28 C 2.408199 1.399635 0.000000 29 C 2.787589 2.425000 1.399015 0.000000 30 C 2.412719 2.787793 2.408279 1.386057 0.000000 31 C 3.720289 2.454083 1.435446 2.454699 3.721193 32 H 11.919409 13.236859 13.612967 12.730835 11.357113 33 H 11.056835 12.181255 12.176297 11.041169 9.793305 34 H 6.990261 8.252207 8.658505 7.906375 6.579291 35 H 8.089253 8.909489 8.703686 7.627997 6.657875 36 H 6.250216 7.318796 7.318942 6.247383 4.960156 37 H 2.923912 4.254136 5.283871 5.303713 4.304043 38 H 1.084356 2.131402 3.384877 3.871783 3.401476 39 H 2.147077 1.083965 2.156788 3.406798 3.871741 40 H 3.871655 3.406926 2.156191 1.084074 2.147689 41 H 3.391951 3.871096 3.392890 2.145205 1.083341 42 H 8.609915 9.730013 9.774204 8.704821 7.438266 43 H 8.498970 9.723562 10.003570 9.119287 7.804266 31 32 33 34 35 31 C 0.000000 32 H 15.022071 0.000000 33 H 13.465054 4.165620 0.000000 34 H 10.046705 5.512304 6.079423 0.000000 35 H 9.808817 7.970349 7.032304 4.190594 0.000000 36 H 8.636651 6.876035 4.876311 3.972013 5.134122 37 H 6.623882 9.745226 9.775795 5.018206 7.497430 38 H 4.583468 11.782913 11.262619 6.929038 8.530654 39 H 2.674934 14.052411 13.153501 9.056173 9.862449 40 H 2.676019 13.196874 11.227952 8.489920 7.722063 41 H 4.597152 10.724834 8.921425 6.142391 5.904672 42 H 11.081830 5.194617 2.573166 4.781401 6.252562 43 H 11.366329 4.810910 3.530145 4.758659 7.315560 36 37 38 39 40 36 H 0.000000 37 H 5.551285 0.000000 38 H 6.588964 2.281059 0.000000 39 H 8.308913 4.708382 2.454777 0.000000 40 H 6.577726 6.321368 4.955819 4.301701 0.000000 41 H 4.180351 4.774919 4.295211 4.955047 2.476677 42 H 2.493518 7.494857 8.824152 10.685847 8.982394 43 H 3.218101 6.969083 8.504740 10.575875 9.574921 41 42 43 41 H 0.000000 42 H 6.643193 0.000000 43 H 7.203980 1.776959 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3249904 0.0642609 0.0618947 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.0076446353 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2862.9735235812 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ 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-94797.chk" B after Tr= -0.000005 -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= 36561243. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 3020. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 3457 1173. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 3020. Iteration 1 A^-1*A deviation from orthogonality is 3.05D-15 for 2506 1732. Error on total polarization charges = 0.00838 SCF Done: E(RwB97XD) = -1754.31092692 A.U. after 3 cycles NFock= 3 Conv=0.84D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001750 -0.000000259 0.000000168 2 9 -0.000000207 -0.000002427 -0.000000137 3 9 -0.000001503 0.000001021 -0.000000020 4 8 0.000001436 0.000000576 0.000000185 5 1 0.000001627 0.000000623 0.000000148 6 7 0.000000294 0.000001804 0.000000201 7 7 0.000001254 0.000001287 0.000000155 8 7 0.000000519 0.000001796 0.000000142 9 7 -0.000000107 0.000000033 -0.000000168 10 7 -0.000001650 -0.000001444 -0.000000372 11 6 0.000001130 0.000001423 0.000000124 12 6 0.000000094 0.000001984 0.000000080 13 6 0.000000325 0.000001828 0.000000186 14 6 0.000000498 0.000000880 0.000000115 15 6 -0.000000196 0.000000235 -0.000000025 16 6 0.000000175 -0.000000879 -0.000000081 17 6 -0.000000479 -0.000001609 -0.000000116 18 6 -0.000001483 -0.000001373 -0.000000187 19 6 -0.000001576 -0.000000553 -0.000000129 20 6 -0.000001153 0.000000246 -0.000000174 21 6 0.000000060 0.000000593 0.000000063 22 6 0.000000498 0.000000149 -0.000000016 23 6 0.000001397 -0.000000689 0.000000084 24 6 0.000000454 -0.000000483 0.000000109 25 6 0.000000066 -0.000000628 -0.000000018 26 6 0.000000640 -0.000000947 -0.000000034 27 6 0.000000176 -0.000001388 -0.000000108 28 6 -0.000000790 -0.000001137 -0.000000310 29 6 -0.000001327 -0.000000607 -0.000000364 30 6 -0.000000931 -0.000000571 -0.000000133 31 6 -0.000001349 -0.000001037 0.000000347 32 1 0.000001598 0.000001087 0.000000195 33 1 -0.000000648 0.000002406 0.000000094 34 1 0.000000835 -0.000001036 0.000000003 35 1 -0.000001953 -0.000001923 -0.000000207 36 1 -0.000000506 0.000001041 0.000000016 37 1 0.000001930 -0.000001062 0.000000106 38 1 0.000001392 -0.000001077 0.000000074 39 1 0.000000593 -0.000001420 0.000000016 40 1 -0.000002166 -0.000000567 -0.000000192 41 1 -0.000001362 -0.000000264 -0.000000119 42 1 -0.000000291 0.000002094 0.000000096 43 1 0.000000934 0.000002275 0.000000205 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002427 RMS 0.000000969 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000411 RMS 0.000000107 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= -6.37D-12 DEPred=-1.86D-11 R= 3.43D-01 Trust test= 3.43D-01 RLast= 7.29D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 0 0 0 -1 -1 -1 0 ITU= -1 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 ITU= 0 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 0 0 ITU= -1 -1 0 -1 -1 0 -1 0 0 0 0 -1 -1 0 -1 -1 0 -1 0 -1 Eigenvalues --- 0.00221 0.00268 0.00364 0.00982 0.01164 Eigenvalues --- 0.01276 0.01558 0.01590 0.01688 0.01818 Eigenvalues --- 0.01867 0.01975 0.01990 0.02057 0.02102 Eigenvalues --- 0.02117 0.02144 0.02158 0.02165 0.02198 Eigenvalues --- 0.02212 0.02226 0.02257 0.02274 0.02391 Eigenvalues --- 0.02466 0.02530 0.02553 0.02601 0.02808 Eigenvalues --- 0.03241 0.03550 0.05079 0.05411 0.05500 Eigenvalues --- 0.05827 0.06322 0.06630 0.07126 0.07309 Eigenvalues --- 0.07927 0.08263 0.09242 0.10426 0.12347 Eigenvalues --- 0.13162 0.15153 0.15855 0.15914 0.15969 Eigenvalues --- 0.15994 0.16002 0.16010 0.16038 0.16131 Eigenvalues --- 0.16734 0.17801 0.19288 0.20636 0.20838 Eigenvalues --- 0.22017 0.22683 0.22863 0.22987 0.23846 Eigenvalues --- 0.24036 0.24290 0.24661 0.24779 0.25018 Eigenvalues --- 0.25125 0.25535 0.25858 0.26033 0.28261 Eigenvalues --- 0.29539 0.30095 0.30459 0.30981 0.32474 Eigenvalues --- 0.33237 0.34041 0.34414 0.34843 0.35014 Eigenvalues --- 0.35158 0.35204 0.35291 0.35391 0.35418 Eigenvalues --- 0.35447 0.35474 0.35625 0.35705 0.35792 Eigenvalues --- 0.36005 0.36223 0.36906 0.40672 0.42211 Eigenvalues --- 0.42425 0.42616 0.44231 0.45842 0.46643 Eigenvalues --- 0.46832 0.47933 0.48364 0.49100 0.50498 Eigenvalues --- 0.51287 0.51421 0.52036 0.52742 0.53523 Eigenvalues --- 0.55032 0.56215 0.56862 0.58200 0.61259 Eigenvalues --- 0.64732 0.68179 1.28582 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 192 191 190 189 188 187 186 185 184 183 RFO step: Lambda=-2.95266987D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.26271 0.73729 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002136 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29304 -0.00000 0.00000 -0.00000 0.00000 3.29304 R2 3.24018 -0.00000 -0.00000 0.00000 0.00000 3.24018 R3 2.53678 0.00000 0.00000 -0.00000 -0.00000 2.53678 R4 2.55221 -0.00000 -0.00000 0.00000 0.00000 2.55221 R5 1.84800 0.00000 -0.00000 0.00000 0.00000 1.84800 R6 2.60080 -0.00000 -0.00000 -0.00000 -0.00000 2.60080 R7 2.55997 -0.00000 0.00000 -0.00000 -0.00000 2.55997 R8 2.49910 -0.00000 0.00000 -0.00000 -0.00000 2.49910 R9 2.55995 0.00000 -0.00000 0.00000 0.00000 2.55995 R10 2.49648 0.00000 -0.00000 0.00000 -0.00000 2.49648 R11 2.53354 0.00000 -0.00000 0.00000 -0.00000 2.53354 R12 2.74557 0.00000 0.00000 -0.00000 0.00000 2.74557 R13 2.45942 -0.00000 -0.00000 -0.00000 -0.00000 2.45942 R14 2.60205 0.00000 0.00000 0.00000 0.00000 2.60205 R15 2.19169 -0.00000 -0.00000 -0.00000 -0.00000 2.19169 R16 2.04129 -0.00000 0.00000 -0.00000 0.00000 2.04129 R17 2.04008 -0.00000 0.00000 -0.00000 0.00000 2.04008 R18 2.86815 0.00000 -0.00000 0.00000 0.00000 2.86815 R19 2.05299 -0.00000 0.00000 -0.00000 0.00000 2.05300 R20 2.06547 0.00000 0.00000 0.00000 0.00000 2.06547 R21 2.96816 0.00000 -0.00000 0.00000 0.00000 2.96816 R22 2.77703 0.00000 0.00000 -0.00000 -0.00000 2.77703 R23 2.79643 -0.00000 0.00000 -0.00000 0.00000 2.79643 R24 2.77796 -0.00000 0.00000 -0.00000 0.00000 2.77796 R25 2.99341 -0.00000 -0.00000 0.00000 -0.00000 2.99340 R26 2.54433 0.00000 -0.00000 0.00000 -0.00000 2.54433 R27 2.04475 -0.00000 0.00000 -0.00000 0.00000 2.04475 R28 2.73856 0.00000 0.00000 -0.00000 0.00000 2.73856 R29 2.55135 0.00000 -0.00000 0.00000 -0.00000 2.55135 R30 2.05689 0.00000 -0.00000 0.00000 0.00000 2.05689 R31 2.52421 -0.00000 -0.00000 0.00000 -0.00000 2.52421 R32 2.79141 -0.00000 0.00000 0.00000 0.00000 2.79141 R33 2.05062 -0.00000 -0.00000 0.00000 0.00000 2.05062 R34 2.58393 -0.00000 -0.00000 0.00000 -0.00000 2.58393 R35 2.04105 0.00000 0.00000 -0.00000 0.00000 2.04105 R36 2.78904 -0.00000 -0.00000 0.00000 -0.00000 2.78904 R37 2.64643 0.00000 -0.00000 0.00000 -0.00000 2.64643 R38 2.64541 -0.00000 -0.00000 0.00000 -0.00000 2.64541 R39 2.61821 -0.00000 0.00000 -0.00000 0.00000 2.61821 R40 2.04914 0.00000 0.00000 -0.00000 0.00000 2.04914 R41 2.64493 0.00000 -0.00000 0.00000 0.00000 2.64493 R42 2.04840 0.00000 -0.00000 0.00000 0.00000 2.04840 R43 2.64376 0.00000 0.00000 0.00000 0.00000 2.64376 R44 2.71260 0.00000 0.00000 0.00000 0.00000 2.71260 R45 2.61927 0.00000 0.00000 -0.00000 0.00000 2.61927 R46 2.04860 0.00000 -0.00000 0.00000 0.00000 2.04860 R47 2.04722 -0.00000 0.00000 -0.00000 0.00000 2.04722 A1 1.55382 0.00000 -0.00000 0.00000 -0.00000 1.55382 A2 1.86579 0.00000 0.00000 -0.00000 0.00000 1.86579 A3 1.79398 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D110 3.14146 -0.00000 0.00000 -0.00000 0.00000 3.14146 D111 -3.13897 0.00000 0.00000 0.00000 0.00000 -3.13897 D112 0.00159 -0.00000 0.00000 -0.00000 0.00000 0.00159 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000099 0.000006 NO RMS Displacement 0.000021 0.000004 NO Predicted change in Energy=-4.892728D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.698626 5.255617 7.297030 2 9 0 -1.098348 8.020852 3.889222 3 9 0 3.916388 9.708280 4.006343 4 8 0 3.114792 5.639114 4.848445 5 1 0 3.293431 5.419489 3.912403 6 7 0 5.245573 7.458534 0.932356 7 7 0 4.379174 6.034007 2.446616 8 7 0 4.970323 7.082090 3.068861 9 7 0 2.057546 7.509882 8.469823 10 7 0 -0.507687 9.397694 15.390490 11 6 0 4.568139 6.309407 1.168453 12 6 0 5.475832 7.918198 2.150801 13 6 0 4.955344 7.170368 4.518993 14 6 0 3.553388 6.928333 5.047697 15 6 0 2.441474 8.032681 4.942332 16 6 0 1.081355 7.560685 4.600094 17 6 0 0.135997 8.437671 4.212812 18 6 0 0.376366 9.857391 4.376357 19 6 0 1.664945 10.258630 4.339083 20 6 0 2.680449 9.398546 4.454178 21 6 0 3.101075 7.551032 6.299582 22 6 0 2.320458 6.882262 7.360415 23 6 0 1.044210 5.475815 8.866491 24 6 0 1.333870 6.725486 9.339876 25 6 0 0.939465 7.282818 10.648347 26 6 0 0.403364 6.470800 11.655533 27 6 0 0.027317 7.009771 12.875249 28 6 0 0.189758 8.380487 13.107046 29 6 0 0.730905 9.201241 12.111673 30 6 0 1.101408 8.651347 10.894505 31 6 0 -0.195957 8.943282 14.369975 32 1 0 4.204429 5.657428 0.387764 33 1 0 5.989659 8.831485 2.410312 34 1 0 0.851259 6.506404 4.679745 35 1 0 -0.454252 10.488446 4.687130 36 1 0 3.741209 8.326390 6.707727 37 1 0 0.481628 4.685474 9.341283 38 1 0 0.286103 5.404493 11.497211 39 1 0 -0.385566 6.374031 13.650067 40 1 0 0.857312 10.262445 12.293557 41 1 0 1.521023 9.280566 10.118854 42 1 0 5.341380 8.145052 4.803996 43 1 0 5.601837 6.391972 4.932272 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.204108 0.000000 3 F 5.964335 5.292325 0.000000 4 O 2.854498 4.933896 4.231998 0.000000 5 H 3.745124 5.104444 4.334816 0.977917 0.000000 6 N 7.612013 7.021722 4.034536 4.815212 4.104783 7 N 5.596226 6.002659 4.018358 2.742880 1.924838 8 N 5.649550 6.195404 2.981027 2.948236 2.507543 9 N 2.566316 5.585934 5.311394 4.210928 5.164032 10 N 9.355679 11.598437 12.217517 11.763672 12.728751 11 C 6.848652 6.514653 4.475571 4.012961 3.153744 12 C 6.916667 6.800918 3.013187 4.248061 3.756283 13 C 4.689346 6.145496 2.789846 2.416797 2.489072 14 C 3.361193 4.916737 2.990701 1.376282 1.906063 15 C 3.715980 3.693172 2.420554 2.488239 2.935192 16 C 3.601087 2.338417 3.605845 2.808733 3.154508 17 C 4.698901 1.342407 3.993549 4.136322 4.378248 18 C 5.608478 2.405194 3.562429 5.051307 5.330994 19 C 5.812118 3.584105 2.341495 4.868412 5.123603 20 C 5.119535 4.061591 1.350569 3.804921 4.062285 21 C 2.868918 4.864742 3.252292 2.400294 3.206103 22 C 1.742603 5.003379 4.667245 2.913138 3.869775 23 C 1.714631 5.986733 7.055793 4.523126 5.441062 24 C 2.542987 6.107641 6.634232 4.952255 5.916330 25 C 3.989637 7.098109 7.672103 6.408796 7.374693 26 C 4.706477 8.060607 9.018466 7.374279 8.331495 27 C 6.081683 9.112524 10.053076 8.708661 9.671045 28 C 6.767406 9.314335 9.923387 9.180165 10.146022 29 C 6.299621 8.505773 8.723576 8.433631 9.385958 30 C 4.982919 7.369562 7.515850 7.048553 7.999976 31 C 8.198468 10.559895 11.175934 10.608398 11.573840 32 H 7.360601 6.779780 5.439346 4.591876 3.648235 33 H 7.421577 7.285886 2.759445 4.939695 4.600830 34 H 3.022032 2.592190 4.483358 2.429862 2.781080 35 H 6.231289 2.672178 4.491618 6.023298 6.351351 36 H 3.734845 5.608799 3.039372 3.327278 4.057636 37 H 2.446450 6.583771 8.092450 5.294201 6.157739 38 H 4.433837 8.163549 9.370948 7.229289 8.159262 39 H 6.779070 9.924423 11.073637 9.500586 10.453146 40 H 7.123301 8.915278 8.851157 9.049922 9.981615 41 H 4.918786 6.874322 6.579021 6.601324 7.521262 42 H 5.275766 6.505562 2.260649 3.352521 3.523880 43 H 4.703024 6.973785 3.833534 2.599849 2.704550 6 7 8 9 10 6 N 0.000000 7 N 2.252311 0.000000 8 N 2.186807 1.354668 0.000000 9 N 8.184104 6.621721 6.151233 0.000000 10 N 15.681135 14.238669 13.681855 7.618391 0.000000 11 C 1.354677 1.321081 2.090537 7.813721 15.413237 12 C 1.322467 2.200077 1.340690 7.195932 14.604136 13 C 3.609881 2.432702 1.452894 4.911371 12.369120 14 C 4.481142 2.871822 2.438675 3.779774 11.382594 15 C 4.926715 3.738713 3.287643 3.586630 10.941884 16 C 5.550085 4.224195 4.206876 3.991282 11.060394 17 C 6.150436 5.186675 5.149459 4.761857 11.237280 18 C 6.428439 5.862136 5.524154 5.009354 11.059115 19 C 5.680424 5.366182 4.757036 4.977225 11.295802 20 C 4.769354 4.270374 3.539576 4.481123 11.391538 21 C 5.780531 4.333619 3.761855 2.408442 9.953790 22 C 7.085783 5.394744 5.047687 1.301468 8.877382 23 C 9.194190 7.255919 7.183801 2.306864 7.768660 24 C 9.301890 7.567632 7.257864 1.376944 6.866001 25 C 10.628919 8.981065 8.587009 2.459193 5.390257 26 C 11.807164 10.040021 9.744831 3.736945 4.831834 27 C 13.040870 11.342274 10.981976 4.876445 3.509251 28 C 13.214929 11.691961 11.193963 5.074487 2.595237 29 C 12.181805 10.805303 10.209599 4.228917 3.510462 30 C 10.855474 9.431917 8.869711 2.845386 4.833229 31 C 14.573412 13.098176 12.564620 6.476473 1.159791 32 H 2.150476 2.100290 3.131220 8.565067 16.164017 33 H 2.150119 3.228136 2.129111 7.343421 14.526566 34 H 5.853159 4.201929 4.460163 4.102047 11.177046 35 H 7.467710 6.944346 6.606669 5.430446 10.758928 36 H 6.030853 4.880480 4.037369 2.570290 9.725800 37 H 10.054605 8.034043 8.076845 3.349663 7.731537 38 H 11.850383 9.953030 9.787407 4.090935 5.633239 39 H 13.950843 12.179313 11.880606 5.838996 3.490920 40 H 12.497825 11.280313 10.588982 4.861903 3.493138 41 H 10.078880 8.807521 8.150667 2.478403 5.649737 42 H 3.933203 3.307506 2.068397 4.962388 12.159546 43 H 4.154973 2.793122 2.085035 5.130886 12.479382 11 12 13 14 15 11 C 0.000000 12 C 2.092158 0.000000 13 C 3.480992 2.537418 0.000000 14 C 4.057256 3.614918 1.517758 0.000000 15 C 4.662032 4.124691 2.691160 1.570681 0.000000 16 C 5.049705 5.043638 3.894448 2.590592 1.479808 17 C 5.782863 5.747659 4.992586 3.828014 2.451823 18 C 6.360015 5.892208 5.311071 4.373048 2.813284 19 C 5.837619 4.978862 4.516244 3.893486 2.433466 20 C 4.888982 3.912946 3.184985 2.686306 1.470031 21 C 5.479270 4.794441 2.598791 1.469543 1.584042 22 C 6.612157 6.178157 3.885782 2.621241 2.680529 23 C 8.507218 8.408627 6.088450 4.794682 4.887631 24 C 8.798055 8.382196 6.045982 4.836342 4.719527 25 C 10.197216 9.653529 7.328637 6.190763 5.947852 26 C 11.284957 10.870365 8.493534 7.334541 7.187520 27 C 12.576115 12.063389 9.702487 8.585475 8.354979 28 C 12.883695 12.173561 9.895951 8.853015 8.476659 29 C 11.951617 11.107633 8.922955 7.939287 7.462643 30 C 10.587682 9.804359 7.595609 6.570095 6.132446 31 C 14.279850 13.510300 11.257042 10.248048 9.831872 32 H 1.080203 3.136216 4.463174 4.873811 5.430831 33 H 3.150208 1.079563 2.876744 4.063644 4.431572 34 H 5.116950 5.456684 4.160554 2.759513 2.219742 35 H 7.420908 6.942985 6.348358 5.372671 3.805410 36 H 5.952780 4.892965 2.757003 2.178426 2.211831 37 H 9.280726 9.332503 7.031594 5.735940 5.864773 38 H 11.217752 10.982139 8.579957 7.388740 7.383728 39 H 13.428852 12.998982 10.608297 9.477519 9.304188 40 H 12.375973 11.388666 9.316580 8.419479 7.843592 41 H 9.910721 8.999246 6.899706 5.948121 5.403780 42 H 4.145440 2.666268 1.086398 2.176399 2.905378 43 H 3.904060 3.175188 1.093001 2.120648 3.560888 16 17 18 19 20 16 C 0.000000 17 C 1.346399 0.000000 18 C 2.412866 1.449183 0.000000 19 C 2.772654 2.381075 1.350117 0.000000 20 C 2.440518 2.730526 2.350615 1.335755 0.000000 21 C 2.639626 3.732616 4.054889 3.638285 2.644948 22 C 3.100808 4.135042 4.640635 4.577992 3.861022 23 C 4.748706 5.590542 6.309162 6.614987 6.126467 24 C 4.819425 5.536538 5.946609 6.131937 5.729622 25 C 6.056295 6.587515 6.803188 7.013458 6.773113 26 C 7.171244 7.702867 8.028458 8.334848 8.100390 27 C 8.360186 8.780007 8.970059 9.279173 9.146573 28 C 8.592744 8.894580 8.856693 9.087397 9.061573 29 C 7.696627 7.957949 7.771187 7.899599 7.904232 30 C 6.388236 6.754458 6.668320 6.773072 6.673042 31 C 9.949557 10.175156 10.051645 10.286491 10.334603 32 H 5.578504 6.238019 6.942811 6.575178 5.731859 33 H 5.522819 6.137545 6.035468 4.945711 3.930626 34 H 1.082034 2.111733 3.398041 3.854521 3.429475 35 H 3.307181 2.186105 1.088457 2.159849 3.326936 36 H 3.478972 4.385719 4.370516 3.695253 2.711680 37 H 5.577220 6.363933 7.170097 7.581709 7.136641 38 H 7.269926 7.892095 8.398989 8.758005 8.443321 39 H 9.244567 9.674317 9.935594 10.295102 10.154433 40 H 8.157149 8.315560 7.942131 7.995370 8.094814 41 H 5.797242 6.124549 5.883812 5.863709 5.783316 42 H 4.304751 5.247012 5.269378 4.266091 2.962123 43 H 4.680918 5.880298 6.294737 5.549958 4.219309 21 22 23 24 25 21 C 0.000000 22 C 1.477153 0.000000 23 C 3.889246 2.423874 0.000000 24 C 3.612191 2.217251 1.367359 0.000000 25 C 4.863770 3.588606 2.539930 1.475897 0.000000 26 C 6.093501 4.721503 3.029758 2.508581 1.400429 27 C 7.278760 5.973957 4.411035 3.779784 2.421913 28 C 7.450190 6.309385 5.210519 4.270784 2.795020 29 C 6.490092 5.520761 4.950571 3.765075 2.421810 30 C 5.130563 4.135885 3.768304 2.485931 1.399889 31 C 8.828365 7.727490 6.621909 5.706216 4.230466 32 H 6.304976 7.325805 9.050347 9.461563 10.889512 33 H 5.010978 6.462664 8.797740 8.609905 9.786116 34 H 2.962565 3.079903 4.316038 4.690173 6.019536 35 H 4.885566 5.277314 6.696187 6.245422 6.910471 36 H 1.085143 2.128390 4.478822 3.909781 4.946444 37 H 4.932024 3.482960 1.080076 2.210874 2.943506 38 H 6.288644 4.841021 2.738704 2.738053 2.162304 39 H 8.220196 6.865900 5.072834 4.653786 3.404691 40 H 6.950825 6.156487 5.889952 4.632648 3.404650 41 H 4.480479 3.741651 4.033843 2.677736 2.146991 42 H 2.758370 4.154020 6.488017 6.216873 7.367275 43 H 3.076811 4.111412 6.090106 6.144408 7.429996 26 27 28 29 30 26 C 0.000000 27 C 1.385499 0.000000 28 C 2.408199 1.399635 0.000000 29 C 2.787589 2.425000 1.399015 0.000000 30 C 2.412719 2.787793 2.408279 1.386057 0.000000 31 C 3.720289 2.454083 1.435446 2.454699 3.721193 32 H 11.919408 13.236857 13.612964 12.730830 11.357108 33 H 11.056837 12.181259 12.176304 11.041179 9.793313 34 H 6.990243 8.252184 8.658474 7.906338 6.579255 35 H 8.089229 8.909455 8.703633 7.627931 6.657817 36 H 6.250217 7.318799 7.318950 6.247394 4.960167 37 H 2.923913 4.254136 5.283870 5.303711 4.304042 38 H 1.084356 2.131403 3.384877 3.871783 3.401476 39 H 2.147077 1.083965 2.156788 3.406799 3.871741 40 H 3.871655 3.406926 2.156191 1.084074 2.147689 41 H 3.391951 3.871096 3.392890 2.145205 1.083341 42 H 8.609918 9.730018 9.774215 8.704835 7.438279 43 H 8.498975 9.723571 10.003586 9.119308 7.804285 31 32 33 34 35 31 C 0.000000 32 H 15.022067 0.000000 33 H 13.465062 4.165620 0.000000 34 H 10.046671 5.512315 6.079431 0.000000 35 H 9.808759 7.970358 7.032312 4.190594 0.000000 36 H 8.636660 6.876036 4.876312 3.972011 5.134120 37 H 6.623881 9.745227 9.775795 5.018201 7.497433 38 H 4.583469 11.782915 11.262618 6.929030 8.530646 39 H 2.674934 14.052411 13.153504 9.056154 9.862422 40 H 2.676020 13.196867 11.227964 8.489877 7.721982 41 H 4.597153 10.724827 8.921435 6.142350 5.904601 42 H 11.081843 5.194617 2.573165 4.781401 6.252560 43 H 11.366347 4.810910 3.530143 4.758661 7.315560 36 37 38 39 40 36 H 0.000000 37 H 5.551284 0.000000 38 H 6.588961 2.281062 0.000000 39 H 8.308915 4.708383 2.454777 0.000000 40 H 6.577741 6.321366 4.955819 4.301701 0.000000 41 H 4.180367 4.774917 4.295211 4.955047 2.476677 42 H 2.493516 7.494854 8.824150 10.685850 8.982413 43 H 3.218097 6.969078 8.504738 10.575881 9.574947 41 42 43 41 H 0.000000 42 H 6.643210 0.000000 43 H 7.204003 1.776959 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3249912 0.0642611 0.0618947 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.0081170275 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2862.9739959634 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ 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-94797.chk" B after Tr= 0.000007 -0.000000 0.000001 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36561243. Iteration 1 A*A^-1 deviation from unit magnitude is 6.44D-15 for 1314. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2341 1574. Iteration 1 A^-1*A deviation from unit magnitude is 5.11D-15 for 1314. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2331 1634. Error on total polarization charges = 0.00838 SCF Done: E(RwB97XD) = -1754.31092692 A.U. after 4 cycles NFock= 4 Conv=0.42D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001592 -0.000000293 0.000000093 2 9 -0.000000230 -0.000002453 -0.000000183 3 9 -0.000001282 0.000001089 -0.000000046 4 8 0.000001400 0.000000519 0.000000154 5 1 0.000001640 0.000000622 0.000000155 6 7 0.000000354 0.000001804 0.000000143 7 7 0.000001235 0.000001291 0.000000191 8 7 0.000000587 0.000001726 0.000000129 9 7 0.000000001 -0.000000018 -0.000000000 10 7 -0.000001608 -0.000001404 -0.000000201 11 6 0.000001170 0.000001378 0.000000152 12 6 -0.000000086 0.000002103 0.000000113 13 6 0.000000356 0.000001784 0.000000149 14 6 0.000000651 0.000001082 0.000000111 15 6 -0.000000382 -0.000000132 -0.000000022 16 6 0.000000133 -0.000000841 -0.000000075 17 6 -0.000000299 -0.000001543 -0.000000094 18 6 -0.000001502 -0.000001390 -0.000000200 19 6 -0.000001842 -0.000000442 -0.000000164 20 6 -0.000001155 0.000000195 -0.000000048 21 6 0.000000009 0.000000621 0.000000048 22 6 0.000000499 0.000000149 0.000000081 23 6 0.000001352 -0.000000700 0.000000086 24 6 0.000000537 -0.000000394 -0.000000030 25 6 0.000000037 -0.000000672 -0.000000033 26 6 0.000000552 -0.000000975 -0.000000009 27 6 0.000000135 -0.000001199 -0.000000073 28 6 -0.000000794 -0.000001025 -0.000000128 29 6 -0.000001327 -0.000000714 -0.000000144 30 6 -0.000000889 -0.000000504 -0.000000090 31 6 -0.000001280 -0.000001246 -0.000000192 32 1 0.000001623 0.000001072 0.000000202 33 1 -0.000000665 0.000002408 0.000000090 34 1 0.000000857 -0.000000994 -0.000000004 35 1 -0.000001896 -0.000001954 -0.000000263 36 1 -0.000000515 0.000001084 0.000000011 37 1 0.000001928 -0.000001050 0.000000085 38 1 0.000001319 -0.000001052 0.000000039 39 1 0.000000553 -0.000001411 -0.000000046 40 1 -0.000002079 -0.000000627 -0.000000196 41 1 -0.000001306 -0.000000280 -0.000000109 42 1 -0.000000288 0.000002094 0.000000105 43 1 0.000000902 0.000002295 0.000000211 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002453 RMS 0.000000962 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 0.000000027 Search for a local minimum. Step number 193 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 193 DE= -1.86D-11 DEPred=-4.89D-11 R= 3.81D-01 Trust test= 3.81D-01 RLast= 5.39D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 0 0 0 -1 -1 -1 ITU= 0 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 ITU= -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 0 ITU= 0 -1 -1 0 -1 -1 0 -1 0 0 0 0 -1 -1 0 -1 -1 0 -1 0 Eigenvalues --- 0.00221 0.00268 0.00364 0.00982 0.01164 Eigenvalues --- 0.01276 0.01558 0.01590 0.01688 0.01818 Eigenvalues --- 0.01867 0.01975 0.01990 0.02057 0.02102 Eigenvalues --- 0.02117 0.02144 0.02158 0.02165 0.02198 Eigenvalues --- 0.02212 0.02226 0.02257 0.02274 0.02391 Eigenvalues --- 0.02466 0.02530 0.02553 0.02601 0.02808 Eigenvalues --- 0.03241 0.03550 0.05079 0.05411 0.05500 Eigenvalues --- 0.05827 0.06322 0.06630 0.07126 0.07309 Eigenvalues --- 0.07927 0.08263 0.09242 0.10426 0.12347 Eigenvalues --- 0.13162 0.15153 0.15855 0.15914 0.15969 Eigenvalues --- 0.15994 0.16002 0.16010 0.16038 0.16131 Eigenvalues --- 0.16734 0.17801 0.19288 0.20636 0.20838 Eigenvalues --- 0.22017 0.22683 0.22863 0.22987 0.23846 Eigenvalues --- 0.24036 0.24290 0.24661 0.24779 0.25018 Eigenvalues --- 0.25125 0.25535 0.25858 0.26033 0.28261 Eigenvalues --- 0.29539 0.30095 0.30459 0.30981 0.32474 Eigenvalues --- 0.33237 0.34041 0.34414 0.34843 0.35014 Eigenvalues --- 0.35158 0.35204 0.35291 0.35391 0.35418 Eigenvalues --- 0.35447 0.35474 0.35625 0.35705 0.35792 Eigenvalues --- 0.36005 0.36223 0.36906 0.40672 0.42211 Eigenvalues --- 0.42425 0.42616 0.44231 0.45842 0.46643 Eigenvalues --- 0.46832 0.47933 0.48364 0.49100 0.50498 Eigenvalues --- 0.51287 0.51421 0.52036 0.52742 0.53523 Eigenvalues --- 0.55032 0.56215 0.56862 0.58200 0.61259 Eigenvalues --- 0.64732 0.68179 1.28582 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 193 192 191 190 189 188 187 186 185 184 RFO step: Lambda=-1.48313864D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 0.82265 0.17735 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000406 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29304 0.00000 -0.00000 0.00000 0.00000 3.29304 R2 3.24018 0.00000 -0.00000 0.00000 0.00000 3.24018 R3 2.53678 0.00000 0.00000 0.00000 0.00000 2.53678 R4 2.55221 0.00000 -0.00000 -0.00000 -0.00000 2.55221 R5 1.84800 0.00000 -0.00000 -0.00000 -0.00000 1.84800 R6 2.60080 0.00000 0.00000 0.00000 0.00000 2.60080 R7 2.55997 -0.00000 0.00000 0.00000 0.00000 2.55997 R8 2.49910 -0.00000 0.00000 0.00000 0.00000 2.49910 R9 2.55995 0.00000 -0.00000 -0.00000 -0.00000 2.55995 R10 2.49648 0.00000 0.00000 -0.00000 -0.00000 2.49648 R11 2.53354 0.00000 0.00000 -0.00000 -0.00000 2.53354 R12 2.74557 0.00000 -0.00000 0.00000 0.00000 2.74557 R13 2.45942 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-0.00000 0.00000 -0.00000 0.02182 D91 0.00884 0.00000 -0.00000 0.00000 0.00000 0.00884 D92 -3.12024 -0.00000 -0.00000 0.00000 -0.00000 -3.12024 D93 3.13425 0.00000 0.00000 -0.00000 0.00000 3.13425 D94 -0.00632 0.00000 0.00000 -0.00000 0.00000 -0.00632 D95 -0.00689 0.00000 0.00000 -0.00000 -0.00000 -0.00689 D96 3.13573 -0.00000 0.00000 -0.00000 0.00000 3.13573 D97 -0.00478 -0.00000 0.00000 -0.00000 -0.00000 -0.00478 D98 -3.14010 -0.00000 -0.00000 -0.00000 -0.00000 -3.14010 D99 3.12451 -0.00000 0.00000 -0.00000 0.00000 3.12451 D100 -0.01082 -0.00000 0.00000 -0.00000 0.00000 -0.01082 D101 -0.00135 0.00000 0.00000 -0.00000 -0.00000 -0.00135 D102 -3.13954 0.00000 0.00000 -0.00000 -0.00000 -3.13954 D103 3.13399 0.00000 0.00000 -0.00000 0.00000 3.13399 D104 -0.00420 0.00000 0.00000 -0.00000 -0.00000 -0.00420 D105 0.00328 0.00000 -0.00000 0.00000 0.00000 0.00328 D106 -3.14003 0.00000 -0.00000 -0.00000 -0.00000 -3.14003 D107 3.14146 0.00000 -0.00000 0.00000 0.00000 3.14146 D108 -0.00185 0.00000 -0.00000 0.00000 0.00000 -0.00185 D109 0.00090 -0.00000 -0.00000 0.00000 -0.00000 0.00090 D110 3.14146 0.00000 -0.00000 -0.00000 -0.00000 3.14146 D111 -3.13897 -0.00000 -0.00000 0.00000 0.00000 -3.13897 D112 0.00159 0.00000 -0.00000 0.00000 0.00000 0.00159 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000021 0.000006 NO RMS Displacement 0.000004 0.000004 NO Predicted change in Energy=-2.147355D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.698621 5.255619 7.297028 2 9 0 -1.098349 8.020848 3.889216 3 9 0 3.916385 9.708281 4.006341 4 8 0 3.114792 5.639115 4.848446 5 1 0 3.293432 5.419489 3.912404 6 7 0 5.245578 7.458533 0.932358 7 7 0 4.379175 6.034008 2.446617 8 7 0 4.970325 7.082091 3.068863 9 7 0 2.057544 7.509883 8.469823 10 7 0 -0.507680 9.397693 15.390493 11 6 0 4.568143 6.309407 1.168454 12 6 0 5.475836 7.918198 2.150803 13 6 0 4.955344 7.170370 4.518995 14 6 0 3.553387 6.928334 5.047697 15 6 0 2.441472 8.032680 4.942329 16 6 0 1.081354 7.560683 4.600089 17 6 0 0.135996 8.437668 4.212808 18 6 0 0.376363 9.857388 4.376355 19 6 0 1.664941 10.258629 4.339082 20 6 0 2.680446 9.398546 4.454176 21 6 0 3.101072 7.551033 6.299581 22 6 0 2.320455 6.882263 7.360414 23 6 0 1.044206 5.475817 8.866490 24 6 0 1.333868 6.725487 9.339875 25 6 0 0.939464 7.282819 10.648348 26 6 0 0.403360 6.470801 11.655532 27 6 0 0.027315 7.009772 12.875249 28 6 0 0.189761 8.380487 13.107048 29 6 0 0.730912 9.201240 12.111676 30 6 0 1.101414 8.651346 10.894508 31 6 0 -0.195952 8.943282 14.369978 32 1 0 4.204433 5.657427 0.387765 33 1 0 5.989663 8.831484 2.410314 34 1 0 0.851259 6.506401 4.679739 35 1 0 -0.454256 10.488442 4.687129 36 1 0 3.741204 8.326393 6.707726 37 1 0 0.481624 4.685476 9.341282 38 1 0 0.286095 5.404495 11.497209 39 1 0 -0.385571 6.374032 13.650065 40 1 0 0.857323 10.262443 12.293562 41 1 0 1.521031 9.280565 10.118858 42 1 0 5.341378 8.145055 4.803998 43 1 0 5.601836 6.391975 4.932275 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.204105 0.000000 3 F 5.964335 5.292325 0.000000 4 O 2.854499 4.933896 4.231998 0.000000 5 H 3.745124 5.104444 4.334816 0.977917 0.000000 6 N 7.612014 7.021725 4.034537 4.815213 4.104784 7 N 5.596226 6.002657 4.018357 2.742880 1.924838 8 N 5.649551 6.195405 2.981028 2.948237 2.507544 9 N 2.566316 5.585937 5.311395 4.210928 5.164032 10 N 9.355679 11.598447 12.217518 11.763672 12.728751 11 C 6.848652 6.514653 4.475571 4.012962 3.153744 12 C 6.916669 6.800920 3.013189 4.248061 3.756284 13 C 4.689347 6.145496 2.789846 2.416797 2.489073 14 C 3.361193 4.916738 2.990702 1.376282 1.906063 15 C 3.715979 3.693171 2.420554 2.488238 2.935191 16 C 3.601086 2.338417 3.605845 2.808733 3.154507 17 C 4.698898 1.342407 3.993549 4.136323 4.378247 18 C 5.608474 2.405194 3.562429 5.051307 5.330994 19 C 5.812115 3.584105 2.341495 4.868412 5.123603 20 C 5.119534 4.061590 1.350569 3.804921 4.062285 21 C 2.868918 4.864742 3.252292 2.400294 3.206103 22 C 1.742603 5.003380 4.667245 2.913137 3.869775 23 C 1.714631 5.986734 7.055793 4.523126 5.441062 24 C 2.542987 6.107645 6.634233 4.952255 5.916330 25 C 3.989637 7.098114 7.672104 6.408797 7.374693 26 C 4.706477 8.060610 9.018467 7.374279 8.331495 27 C 6.081683 9.112529 10.053076 8.708661 9.671045 28 C 6.767406 9.314343 9.923388 9.180165 10.146022 29 C 6.299621 8.505784 8.723577 8.433631 9.385958 30 C 4.982919 7.369572 7.515851 7.048553 7.999976 31 C 8.198468 10.559904 11.175934 10.608398 11.573840 32 H 7.360602 6.779780 5.439345 4.591876 3.648235 33 H 7.421578 7.285890 2.759449 4.939696 4.600831 34 H 3.022033 2.592189 4.483357 2.429862 2.781077 35 H 6.231283 2.672179 4.491618 6.023297 6.351351 36 H 3.734846 5.608799 3.039372 3.327278 4.057636 37 H 2.446450 6.583771 8.092450 5.294202 6.157739 38 H 4.433837 8.163549 9.370949 7.229289 8.159262 39 H 6.779070 9.924426 11.073638 9.500586 10.453146 40 H 7.123301 8.915291 8.851157 9.049922 9.981615 41 H 4.918786 6.874334 6.579021 6.601324 7.521262 42 H 5.275767 6.505562 2.260650 3.352521 3.523880 43 H 4.703026 6.973785 3.833535 2.599849 2.704550 6 7 8 9 10 6 N 0.000000 7 N 2.252311 0.000000 8 N 2.186807 1.354668 0.000000 9 N 8.184105 6.621721 6.151233 0.000000 10 N 15.681135 14.238668 13.681854 7.618391 0.000000 11 C 1.354677 1.321081 2.090537 7.813721 15.413238 12 C 1.322467 2.200077 1.340690 7.195933 14.604135 13 C 3.609881 2.432702 1.452894 4.911370 12.369118 14 C 4.481142 2.871822 2.438675 3.779774 11.382594 15 C 4.926716 3.738711 3.287642 3.586632 10.941887 16 C 5.550086 4.224193 4.206875 3.991286 11.060400 17 C 6.150438 5.186674 5.149460 4.761859 11.237287 18 C 6.428443 5.862135 5.524156 5.009354 11.059118 19 C 5.680428 5.366182 4.757038 4.977224 11.295804 20 C 4.769356 4.270373 3.539576 4.481124 11.391540 21 C 5.780532 4.333618 3.761855 2.408442 9.953790 22 C 7.085784 5.394744 5.047688 1.301468 8.877382 23 C 9.194191 7.255920 7.183802 2.306864 7.768660 24 C 9.301891 7.567632 7.257864 1.376944 6.866001 25 C 10.628920 8.981065 8.587009 2.459193 5.390257 26 C 11.807165 10.040021 9.744831 3.736945 4.831835 27 C 13.040870 11.342273 10.981976 4.876446 3.509251 28 C 13.214929 11.691960 11.193962 5.074487 2.595237 29 C 12.181806 10.805302 10.209598 4.228917 3.510462 30 C 10.855475 9.431916 8.869710 2.845386 4.833229 31 C 14.573413 13.098175 12.564619 6.476473 1.159791 32 H 2.150476 2.100290 3.131220 8.565068 16.164017 33 H 2.150119 3.228136 2.129111 7.343421 14.526566 34 H 5.853158 4.201926 4.460161 4.102052 11.177054 35 H 7.467715 6.944346 6.606670 5.430444 10.758931 36 H 6.030854 4.880480 4.037369 2.570289 9.725798 37 H 10.054606 8.034043 8.076846 3.349663 7.731538 38 H 11.850385 9.953030 9.787408 4.090936 5.633239 39 H 13.950844 12.179313 11.880606 5.838996 3.490921 40 H 12.497826 11.280312 10.588980 4.861903 3.493138 41 H 10.078880 8.807519 8.150665 2.478402 5.649737 42 H 3.933203 3.307506 2.068397 4.962387 12.159543 43 H 4.154973 2.793123 2.085035 5.130884 12.479378 11 12 13 14 15 11 C 0.000000 12 C 2.092157 0.000000 13 C 3.480992 2.537418 0.000000 14 C 4.057256 3.614918 1.517758 0.000000 15 C 4.662031 4.124692 2.691160 1.570681 0.000000 16 C 5.049704 5.043639 3.894447 2.590592 1.479808 17 C 5.782864 5.747661 4.992586 3.828014 2.451823 18 C 6.360017 5.892212 5.311072 4.373047 2.813283 19 C 5.837621 4.978865 4.516244 3.893485 2.433466 20 C 4.888982 3.912948 3.184985 2.686306 1.470031 21 C 5.479270 4.794442 2.598792 1.469544 1.584042 22 C 6.612158 6.178158 3.885782 2.621241 2.680529 23 C 8.507218 8.408628 6.088450 4.794682 4.887631 24 C 8.798055 8.382196 6.045982 4.836342 4.719529 25 C 10.197216 9.653530 7.328635 6.190763 5.947854 26 C 11.284958 10.870365 8.493534 7.334541 7.187521 27 C 12.576115 12.063389 9.702486 8.585476 8.354981 28 C 12.883696 12.173561 9.895949 8.853015 8.476662 29 C 11.951617 11.107632 8.922952 7.939287 7.462646 30 C 10.587682 9.804359 7.595606 6.570095 6.132449 31 C 14.279850 13.510300 11.257039 10.248048 9.831875 32 H 1.080203 3.136216 4.463174 4.873810 5.430830 33 H 3.150208 1.079563 2.876744 4.063645 4.431574 34 H 5.116947 5.456683 4.160553 2.759513 2.219742 35 H 7.420910 6.942989 6.348358 5.372670 3.805409 36 H 5.952780 4.892966 2.757003 2.178426 2.211831 37 H 9.280727 9.332504 7.031594 5.735940 5.864773 38 H 11.217752 10.982140 8.579957 7.388740 7.383729 39 H 13.428852 12.998983 10.608297 9.477520 9.304190 40 H 12.375973 11.388666 9.316576 8.419478 7.843596 41 H 9.910721 8.999246 6.899703 5.948121 5.403784 42 H 4.145440 2.666268 1.086398 2.176399 2.905378 43 H 3.904060 3.175188 1.093001 2.120648 3.560887 16 17 18 19 20 16 C 0.000000 17 C 1.346399 0.000000 18 C 2.412866 1.449183 0.000000 19 C 2.772654 2.381075 1.350117 0.000000 20 C 2.440517 2.730526 2.350615 1.335755 0.000000 21 C 2.639626 3.732615 4.054887 3.638283 2.644948 22 C 3.100809 4.135042 4.640633 4.577990 3.861022 23 C 4.748708 5.590542 6.309160 6.614985 6.126467 24 C 4.819428 5.536540 5.946609 6.131936 5.729622 25 C 6.056300 6.587519 6.803189 7.013458 6.773114 26 C 7.171248 7.702869 8.028457 8.334847 8.100391 27 C 8.360190 8.780010 8.970059 9.279172 9.146574 28 C 8.592750 8.894586 8.856696 9.087398 9.061575 29 C 7.696634 7.957957 7.771192 7.899601 7.904234 30 C 6.388243 6.754465 6.668325 6.773074 6.673044 31 C 9.949564 10.175163 10.051648 10.286493 10.334605 32 H 5.578502 6.238019 6.942813 6.575179 5.731859 33 H 5.522821 6.137548 6.035473 4.945716 3.930630 34 H 1.082034 2.111733 3.398041 3.854521 3.429475 35 H 3.307181 2.186105 1.088457 2.159849 3.326936 36 H 3.478972 4.385718 4.370514 3.695251 2.711679 37 H 5.577222 6.363933 7.170095 7.581707 7.136641 38 H 7.269927 7.892095 8.398986 8.758003 8.443321 39 H 9.244570 9.674319 9.935593 10.295101 10.154433 40 H 8.157158 8.315570 7.942138 7.995374 8.094817 41 H 5.797251 6.124559 5.883819 5.863713 5.783319 42 H 4.304751 5.247012 5.269378 4.266091 2.962123 43 H 4.680918 5.880298 6.294737 5.549958 4.219309 21 22 23 24 25 21 C 0.000000 22 C 1.477153 0.000000 23 C 3.889246 2.423875 0.000000 24 C 3.612191 2.217251 1.367359 0.000000 25 C 4.863769 3.588606 2.539930 1.475897 0.000000 26 C 6.093501 4.721504 3.029758 2.508581 1.400429 27 C 7.278760 5.973957 4.411035 3.779784 2.421913 28 C 7.450190 6.309385 5.210519 4.270784 2.795020 29 C 6.490092 5.520761 4.950572 3.765075 2.421810 30 C 5.130563 4.135885 3.768304 2.485931 1.399889 31 C 8.828365 7.727490 6.621909 5.706216 4.230466 32 H 6.304976 7.325805 9.050348 9.461563 10.889512 33 H 5.010980 6.462665 8.797742 8.609906 9.786116 34 H 2.962566 3.079907 4.316042 4.690179 6.019543 35 H 4.885563 5.277310 6.696183 6.245420 6.910470 36 H 1.085143 2.128389 4.478822 3.909780 4.946442 37 H 4.932024 3.482960 1.080076 2.210875 2.943506 38 H 6.288644 4.841022 2.738704 2.738053 2.162304 39 H 8.220196 6.865901 5.072834 4.653786 3.404691 40 H 6.950824 6.156487 5.889952 4.632647 3.404650 41 H 4.480478 3.741650 4.033844 2.677736 2.146991 42 H 2.758370 4.154020 6.488017 6.216872 7.367274 43 H 3.076811 4.111411 6.090106 6.144406 7.429994 26 27 28 29 30 26 C 0.000000 27 C 1.385499 0.000000 28 C 2.408199 1.399635 0.000000 29 C 2.787589 2.425000 1.399015 0.000000 30 C 2.412719 2.787793 2.408279 1.386057 0.000000 31 C 3.720289 2.454083 1.435446 2.454699 3.721193 32 H 11.919409 13.236858 13.612964 12.730831 11.357109 33 H 11.056838 12.181260 12.176304 11.041178 9.793313 34 H 6.990248 8.252191 8.658482 7.906347 6.579264 35 H 8.089226 8.909454 8.703635 7.627936 6.657821 36 H 6.250217 7.318798 7.318948 6.247391 4.960165 37 H 2.923913 4.254136 5.283870 5.303711 4.304042 38 H 1.084356 2.131402 3.384877 3.871783 3.401476 39 H 2.147077 1.083965 2.156788 3.406799 3.871741 40 H 3.871655 3.406926 2.156191 1.084074 2.147689 41 H 3.391951 3.871096 3.392890 2.145205 1.083341 42 H 8.609917 9.730017 9.774213 8.704832 7.438276 43 H 8.498974 9.723569 10.003582 9.119303 7.804280 31 32 33 34 35 31 C 0.000000 32 H 15.022067 0.000000 33 H 13.465062 4.165620 0.000000 34 H 10.046680 5.512311 6.079432 0.000000 35 H 9.808761 7.970359 7.032318 4.190593 0.000000 36 H 8.636658 6.876035 4.876313 3.972012 5.134117 37 H 6.623881 9.745228 9.775796 5.018205 7.497428 38 H 4.583469 11.782915 11.262620 6.929033 8.530640 39 H 2.674934 14.052411 13.153505 9.056160 9.862419 40 H 2.676020 13.196868 11.227963 8.489887 7.721990 41 H 4.597153 10.724828 8.921435 6.142360 5.904608 42 H 11.081840 5.194617 2.573165 4.781401 6.252560 43 H 11.366344 4.810911 3.530142 4.758661 7.315559 36 37 38 39 40 36 H 0.000000 37 H 5.551284 0.000000 38 H 6.588962 2.281061 0.000000 39 H 8.308915 4.708382 2.454777 0.000000 40 H 6.577737 6.321367 4.955819 4.301701 0.000000 41 H 4.180363 4.774918 4.295211 4.955047 2.476677 42 H 2.493516 7.494855 8.824151 10.685849 8.982408 43 H 3.218098 6.969078 8.504739 10.575880 9.574941 41 42 43 41 H 0.000000 42 H 6.643205 0.000000 43 H 7.203997 1.776959 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3249910 0.0642611 0.0618947 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.0080079299 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2862.9738868676 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ 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-94797.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= 36561243. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1314. Iteration 1 A*A^-1 deviation from orthogonality is 3.33D-15 for 1807 1314. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 748. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2675 610. Error on total polarization charges = 0.00838 SCF Done: E(RwB97XD) = -1754.31092692 A.U. after 2 cycles NFock= 2 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 0.000001660 -0.000000340 0.000000091 2 9 -0.000000249 -0.000002453 -0.000000174 3 9 -0.000001215 0.000001092 -0.000000099 4 8 0.000001405 0.000000554 0.000000198 5 1 0.000001651 0.000000627 0.000000120 6 7 0.000000251 0.000001855 0.000000180 7 7 0.000001335 0.000001240 0.000000164 8 7 0.000000535 0.000001763 0.000000175 9 7 -0.000000069 -0.000000028 -0.000000001 10 7 -0.000001641 -0.000001409 -0.000000232 11 6 0.000001125 0.000001383 0.000000136 12 6 0.000000005 0.000002059 0.000000088 13 6 0.000000371 0.000001785 0.000000156 14 6 0.000000622 0.000000986 0.000000091 15 6 -0.000000317 -0.000000092 -0.000000034 16 6 0.000000102 -0.000000861 -0.000000036 17 6 -0.000000312 -0.000001474 -0.000000061 18 6 -0.000001467 -0.000001442 -0.000000197 19 6 -0.000001908 -0.000000387 -0.000000208 20 6 -0.000001191 0.000000166 0.000000039 21 6 0.000000034 0.000000600 -0.000000040 22 6 0.000000459 0.000000167 0.000000134 23 6 0.000001369 -0.000000687 0.000000089 24 6 0.000000561 -0.000000369 -0.000000049 25 6 0.000000054 -0.000000681 -0.000000020 26 6 0.000000604 -0.000000967 -0.000000002 27 6 0.000000177 -0.000001215 -0.000000073 28 6 -0.000000818 -0.000001025 -0.000000135 29 6 -0.000001376 -0.000000711 -0.000000190 30 6 -0.000000926 -0.000000502 -0.000000104 31 6 -0.000001257 -0.000001230 -0.000000138 32 1 0.000001618 0.000001072 0.000000194 33 1 -0.000000676 0.000002420 0.000000094 34 1 0.000000849 -0.000001002 0.000000021 35 1 -0.000001895 -0.000001957 -0.000000302 36 1 -0.000000496 0.000001095 0.000000026 37 1 0.000001921 -0.000001046 0.000000083 38 1 0.000001356 -0.000001063 0.000000053 39 1 0.000000579 -0.000001417 -0.000000026 40 1 -0.000002123 -0.000000612 -0.000000206 41 1 -0.000001338 -0.000000278 -0.000000120 42 1 -0.000000289 0.000002098 0.000000106 43 1 0.000000916 0.000002287 0.000000209 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002453 RMS 0.000000966 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 0.000000050 Search for a local minimum. Step number 194 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 194 DE= 1.55D-11 DEPred=-2.15D-12 R=-7.20D+00 Trust test=-7.20D+00 RLast= 1.48D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 0 0 0 -1 -1 ITU= -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 ITU= 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 ITU= 0 0 -1 -1 0 -1 -1 0 -1 0 0 0 0 -1 -1 0 -1 -1 0 -1 Eigenvalues --- 0.00221 0.00268 0.00364 0.00982 0.01164 Eigenvalues --- 0.01276 0.01558 0.01590 0.01688 0.01818 Eigenvalues --- 0.01867 0.01975 0.01990 0.02057 0.02102 Eigenvalues --- 0.02117 0.02144 0.02158 0.02165 0.02198 Eigenvalues --- 0.02212 0.02226 0.02257 0.02274 0.02391 Eigenvalues --- 0.02466 0.02530 0.02553 0.02601 0.02808 Eigenvalues --- 0.03241 0.03550 0.05079 0.05411 0.05500 Eigenvalues --- 0.05827 0.06322 0.06630 0.07126 0.07309 Eigenvalues --- 0.07927 0.08263 0.09242 0.10426 0.12347 Eigenvalues --- 0.13162 0.15153 0.15855 0.15914 0.15969 Eigenvalues --- 0.15994 0.16002 0.16010 0.16038 0.16131 Eigenvalues --- 0.16734 0.17801 0.19288 0.20636 0.20838 Eigenvalues --- 0.22017 0.22683 0.22863 0.22987 0.23846 Eigenvalues --- 0.24036 0.24290 0.24661 0.24779 0.25018 Eigenvalues --- 0.25125 0.25535 0.25858 0.26033 0.28261 Eigenvalues --- 0.29539 0.30095 0.30459 0.30981 0.32474 Eigenvalues --- 0.33237 0.34041 0.34414 0.34843 0.35014 Eigenvalues --- 0.35158 0.35204 0.35291 0.35391 0.35418 Eigenvalues --- 0.35447 0.35474 0.35625 0.35705 0.35792 Eigenvalues --- 0.36005 0.36223 0.36906 0.40672 0.42211 Eigenvalues --- 0.42425 0.42616 0.44231 0.45842 0.46643 Eigenvalues --- 0.46832 0.47933 0.48364 0.49100 0.50498 Eigenvalues --- 0.51287 0.51421 0.52036 0.52742 0.53523 Eigenvalues --- 0.55032 0.56215 0.56862 0.58200 0.61259 Eigenvalues --- 0.64732 0.68179 1.28582 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 194 193 192 191 190 189 188 187 186 185 RFO step: Lambda=-5.41890366D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.21486846D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004855 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29304 0.00000 0.00000 0.00000 0.00000 3.29304 R2 3.24018 -0.00000 0.00000 0.00000 0.00000 3.24018 R3 2.53678 0.00000 0.00000 0.00000 0.00000 2.53678 R4 2.55221 0.00000 0.00000 0.00000 0.00000 2.55221 R5 1.84800 0.00000 0.00000 0.00000 0.00000 1.84800 R6 2.60080 0.00000 0.00000 -0.00000 -0.00000 2.60079 R7 2.55997 -0.00000 0.00000 -0.00000 -0.00000 2.55997 R8 2.49910 -0.00000 0.00000 -0.00000 -0.00000 2.49910 R9 2.55995 0.00000 0.00000 0.00000 0.00000 2.55995 R10 2.49648 0.00000 0.00000 -0.00000 -0.00000 2.49648 R11 2.53354 0.00000 0.00000 0.00000 0.00000 2.53354 R12 2.74557 0.00000 0.00000 -0.00000 -0.00000 2.74557 R13 2.45942 -0.00000 0.00000 -0.00000 -0.00000 2.45942 R14 2.60205 -0.00000 0.00000 -0.00000 -0.00000 2.60205 R15 2.19169 -0.00000 0.00000 -0.00000 -0.00000 2.19169 R16 2.04129 -0.00000 0.00000 0.00000 0.00000 2.04129 R17 2.04008 -0.00000 0.00000 0.00000 0.00000 2.04008 R18 2.86815 -0.00000 0.00000 0.00000 0.00000 2.86815 R19 2.05300 -0.00000 0.00000 0.00000 0.00000 2.05300 R20 2.06547 0.00000 0.00000 0.00000 0.00000 2.06547 R21 2.96816 -0.00000 0.00000 0.00000 0.00000 2.96816 R22 2.77703 0.00000 0.00000 -0.00000 -0.00000 2.77703 R23 2.79643 -0.00000 0.00000 -0.00000 -0.00000 2.79643 R24 2.77796 0.00000 0.00000 -0.00000 -0.00000 2.77796 R25 2.99341 -0.00000 0.00000 -0.00000 -0.00000 2.99340 R26 2.54433 -0.00000 0.00000 0.00000 0.00000 2.54433 R27 2.04475 -0.00000 0.00000 0.00000 0.00000 2.04475 R28 2.73856 -0.00000 0.00000 -0.00000 -0.00000 2.73856 R29 2.55135 -0.00000 0.00000 0.00000 0.00000 2.55135 R30 2.05689 -0.00000 0.00000 -0.00000 -0.00000 2.05689 R31 2.52421 0.00000 0.00000 0.00000 0.00000 2.52421 R32 2.79141 0.00000 0.00000 0.00000 0.00000 2.79142 R33 2.05062 0.00000 0.00000 0.00000 0.00000 2.05062 R34 2.58393 0.00000 0.00000 -0.00000 -0.00000 2.58393 R35 2.04105 0.00000 0.00000 0.00000 0.00000 2.04105 R36 2.78904 -0.00000 0.00000 -0.00000 -0.00000 2.78904 R37 2.64643 -0.00000 0.00000 -0.00000 -0.00000 2.64643 R38 2.64541 0.00000 0.00000 -0.00000 -0.00000 2.64541 R39 2.61821 -0.00000 0.00000 0.00000 0.00000 2.61821 R40 2.04914 -0.00000 0.00000 0.00000 0.00000 2.04914 R41 2.64493 0.00000 0.00000 -0.00000 -0.00000 2.64493 R42 2.04840 0.00000 0.00000 0.00000 0.00000 2.04840 R43 2.64376 0.00000 0.00000 0.00000 0.00000 2.64376 R44 2.71260 0.00000 0.00000 0.00000 0.00000 2.71260 R45 2.61927 -0.00000 0.00000 0.00000 0.00000 2.61927 R46 2.04860 0.00000 0.00000 0.00000 0.00000 2.04860 R47 2.04722 -0.00000 0.00000 0.00000 0.00000 2.04722 A1 1.55382 -0.00000 0.00000 -0.00000 -0.00000 1.55382 A2 1.86579 -0.00000 0.00000 0.00000 0.00000 1.86580 A3 1.79398 0.00000 0.00000 0.00000 0.00000 1.79398 A4 1.79334 0.00000 0.00000 0.00000 0.00000 1.79334 A5 1.90975 -0.00000 0.00000 -0.00000 -0.00000 1.90975 A6 2.09552 -0.00000 0.00000 -0.00000 -0.00000 2.09552 A7 2.27767 0.00000 0.00000 0.00000 0.00000 2.27767 A8 1.94989 -0.00000 0.00000 -0.00000 -0.00000 1.94989 A9 2.00092 -0.00000 0.00000 -0.00000 -0.00000 2.00092 A10 2.15845 0.00000 0.00000 -0.00000 -0.00000 2.15845 A11 2.12382 0.00000 0.00000 0.00000 0.00000 2.12382 A12 1.92676 -0.00000 0.00000 0.00000 0.00000 1.92676 A13 2.21229 0.00000 0.00000 0.00000 0.00000 2.21229 A14 2.14413 0.00000 0.00000 -0.00000 -0.00000 2.14413 A15 1.92572 -0.00000 0.00000 0.00000 0.00000 1.92572 A16 1.88882 0.00000 0.00000 0.00000 0.00000 1.88882 A17 1.90501 0.00000 0.00000 -0.00000 -0.00000 1.90501 A18 1.96050 0.00000 0.00000 -0.00000 -0.00000 1.96050 A19 1.87661 0.00000 0.00000 0.00000 0.00000 1.87661 A20 1.90664 -0.00000 0.00000 0.00000 0.00000 1.90664 A21 1.97503 -0.00000 0.00000 0.00000 0.00000 1.97503 A22 2.00789 0.00000 0.00000 0.00000 0.00000 2.00789 A23 2.00664 -0.00000 0.00000 0.00000 0.00000 2.00664 A24 2.11579 -0.00000 0.00000 -0.00000 -0.00000 2.11579 A25 2.11004 0.00000 0.00000 -0.00000 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A63 2.07341 -0.00000 0.00000 0.00000 0.00000 2.07341 A64 2.08894 -0.00000 0.00000 -0.00000 -0.00000 2.08894 A65 2.09960 0.00000 0.00000 0.00000 0.00000 2.09960 A66 2.09463 -0.00000 0.00000 -0.00000 -0.00000 2.09463 A67 2.09625 0.00000 0.00000 0.00000 0.00000 2.09625 A68 2.09265 -0.00000 0.00000 -0.00000 -0.00000 2.09265 A69 2.09428 0.00000 0.00000 0.00000 0.00000 2.09428 A70 2.08913 -0.00000 0.00000 -0.00000 -0.00000 2.08913 A71 2.09442 -0.00000 0.00000 -0.00000 -0.00000 2.09442 A72 2.09963 0.00000 0.00000 0.00000 0.00000 2.09963 A73 2.10754 -0.00000 0.00000 -0.00000 -0.00000 2.10754 A74 2.07912 0.00000 0.00000 -0.00000 -0.00000 2.07912 A75 2.09653 0.00000 0.00000 0.00000 0.00000 2.09653 A76 3.14130 -0.00000 0.00000 -0.00000 -0.00000 3.14130 A77 3.14161 -0.00000 0.00000 -0.00000 -0.00000 3.14160 D1 0.00755 -0.00000 0.00000 -0.00000 -0.00000 0.00755 D2 3.13404 -0.00000 0.00000 -0.00000 -0.00000 3.13403 D3 -0.00857 0.00000 0.00000 0.00000 0.00000 -0.00857 D4 3.12223 -0.00000 0.00000 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D23 2.27308 -0.00000 0.00000 -0.00001 -0.00001 2.27307 D24 0.12164 -0.00000 0.00000 -0.00001 -0.00001 0.12164 D25 -1.95162 -0.00000 0.00000 -0.00001 -0.00001 -1.95163 D26 -0.00427 0.00000 0.00000 0.00000 0.00000 -0.00427 D27 -3.13171 0.00000 0.00000 0.00000 0.00000 -3.13171 D28 -0.00262 0.00000 0.00000 0.00000 0.00000 -0.00262 D29 -3.13488 0.00000 0.00000 0.00000 0.00000 -3.13488 D30 1.17193 0.00000 0.00000 -0.00000 -0.00000 1.17193 D31 -1.32245 0.00000 0.00000 -0.00001 -0.00001 -1.32245 D32 -2.62783 0.00000 0.00000 -0.00000 -0.00000 -2.62784 D33 -3.00211 -0.00000 0.00000 -0.00000 -0.00000 -3.00212 D34 0.78669 -0.00000 0.00000 -0.00001 -0.00001 0.78669 D35 -0.51869 0.00000 0.00000 -0.00000 -0.00000 -0.51870 D36 -0.90393 0.00000 0.00000 -0.00000 -0.00000 -0.90393 D37 2.88488 0.00000 0.00000 -0.00001 -0.00001 2.88487 D38 1.57949 0.00000 0.00000 -0.00000 -0.00000 1.57949 D39 -0.03446 -0.00000 0.00000 0.00000 0.00000 -0.03445 D40 -2.58445 -0.00000 0.00000 0.00001 0.00001 -2.58444 D41 2.44868 -0.00000 0.00000 0.00001 0.00001 2.44869 D42 -0.10131 -0.00000 0.00000 0.00001 0.00001 -0.10130 D43 0.07858 0.00000 0.00000 -0.00001 -0.00001 0.07857 D44 2.67211 0.00000 0.00000 -0.00000 -0.00000 2.67211 D45 -2.39380 0.00000 0.00000 -0.00001 -0.00001 -2.39381 D46 0.19973 0.00000 0.00000 -0.00000 -0.00000 0.19973 D47 -2.89633 0.00000 0.00000 0.00001 0.00001 -2.89632 D48 0.26216 0.00000 0.00000 0.00001 0.00001 0.26217 D49 -0.27479 0.00000 0.00000 0.00001 0.00001 -0.27478 D50 2.88369 0.00000 0.00000 0.00001 0.00001 2.88370 D51 2.28131 -0.00000 0.00000 0.00001 0.00001 2.28132 D52 -0.84339 -0.00000 0.00000 0.00001 0.00001 -0.84338 D53 0.05889 0.00000 0.00000 -0.00001 -0.00001 0.05888 D54 3.08812 -0.00000 0.00000 -0.00001 -0.00001 3.08811 D55 -2.51433 -0.00000 0.00000 -0.00001 -0.00001 -2.51434 D56 0.51490 -0.00000 0.00000 -0.00001 -0.00001 0.51489 D57 1.21944 0.00000 0.00000 -0.00001 -0.00001 1.21943 D58 -2.03451 0.00000 0.00000 -0.00001 -0.00001 -2.03452 D59 -0.22433 0.00000 0.00000 -0.00000 -0.00000 -0.22434 D60 -2.56578 0.00000 0.00000 -0.00000 -0.00000 -2.56578 D61 2.28270 0.00000 0.00000 0.00000 0.00000 2.28271 D62 -0.05874 0.00000 0.00000 0.00000 0.00000 -0.05874 D63 3.13203 0.00000 0.00000 -0.00000 -0.00000 3.13203 D64 -0.20394 0.00000 0.00000 -0.00000 -0.00000 -0.20394 D65 -0.02665 0.00000 0.00000 -0.00000 -0.00000 -0.02665 D66 2.92057 0.00000 0.00000 -0.00000 -0.00000 2.92057 D67 -2.83768 0.00000 0.00000 -0.00000 -0.00000 -2.83769 D68 0.48450 -0.00000 0.00000 -0.00000 -0.00000 0.48449 D69 0.49456 -0.00000 0.00000 -0.00000 -0.00000 0.49456 D70 -2.46644 -0.00000 0.00000 -0.00000 -0.00000 -2.46645 D71 -0.25981 0.00000 0.00000 -0.00000 -0.00000 -0.25981 D72 2.68904 0.00000 0.00000 0.00000 0.00000 2.68904 D73 2.77082 0.00000 0.00000 0.00000 0.00000 2.77082 D74 -0.25483 0.00000 0.00000 0.00000 0.00000 -0.25482 D75 -0.06914 0.00000 0.00000 0.00005 0.00005 -0.06910 D76 3.05652 0.00000 0.00000 0.00004 0.00004 3.05657 D77 1.26323 0.00000 0.00000 0.00005 0.00005 1.26328 D78 -1.89428 0.00000 0.00000 0.00004 0.00004 -1.89424 D79 -2.68466 0.00000 0.00000 0.00005 0.00005 -2.68462 D80 0.44100 0.00000 0.00000 0.00004 0.00004 0.44105 D81 0.00826 -0.00000 0.00000 -0.00000 -0.00000 0.00825 D82 3.13970 -0.00000 0.00000 -0.00000 -0.00000 3.13969 D83 -3.12139 0.00000 0.00000 0.00000 0.00000 -3.12139 D84 0.01005 -0.00000 0.00000 0.00000 0.00000 0.01005 D85 -2.95313 0.00000 0.00000 0.00003 0.00003 -2.95310 D86 0.18893 0.00000 0.00000 0.00003 0.00003 0.18895 D87 0.19904 0.00000 0.00000 0.00003 0.00003 0.19907 D88 -2.94209 0.00000 0.00000 0.00003 0.00003 -2.94206 D89 -3.13229 0.00000 0.00000 0.00000 0.00000 -3.13229 D90 0.02182 0.00000 0.00000 0.00000 0.00000 0.02182 D91 0.00884 -0.00000 0.00000 0.00000 0.00000 0.00885 D92 -3.12024 0.00000 0.00000 0.00000 0.00000 -3.12023 D93 3.13425 -0.00000 0.00000 -0.00000 -0.00000 3.13425 D94 -0.00632 -0.00000 0.00000 -0.00000 -0.00000 -0.00632 D95 -0.00689 -0.00000 0.00000 -0.00000 -0.00000 -0.00689 D96 3.13573 0.00000 0.00000 -0.00000 -0.00000 3.13573 D97 -0.00478 0.00000 0.00000 0.00000 0.00000 -0.00478 D98 -3.14010 0.00000 0.00000 0.00000 0.00000 -3.14010 D99 3.12451 0.00000 0.00000 -0.00000 -0.00000 3.12451 D100 -0.01082 -0.00000 0.00000 -0.00000 -0.00000 -0.01082 D101 -0.00135 -0.00000 0.00000 -0.00000 -0.00000 -0.00135 D102 -3.13954 -0.00000 0.00000 -0.00000 -0.00000 -3.13954 D103 3.13399 -0.00000 0.00000 -0.00000 -0.00000 3.13399 D104 -0.00420 -0.00000 0.00000 -0.00000 -0.00000 -0.00420 D105 0.00328 -0.00000 0.00000 0.00000 0.00000 0.00328 D106 -3.14003 -0.00000 0.00000 0.00000 0.00000 -3.14003 D107 3.14146 0.00000 0.00000 -0.00000 -0.00000 3.14146 D108 -0.00185 -0.00000 0.00000 -0.00000 -0.00000 -0.00185 D109 0.00090 0.00000 0.00000 0.00000 0.00000 0.00090 D110 3.14146 -0.00000 0.00000 0.00000 0.00000 3.14146 D111 -3.13897 0.00000 0.00000 0.00000 0.00000 -3.13897 D112 0.00159 -0.00000 0.00000 0.00000 0.00000 0.00159 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 0.000049 0.000004 NO Predicted change in Energy=-2.613173D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.698686 5.255591 7.297050 2 9 0 -1.098343 8.020901 3.889292 3 9 0 3.916416 9.708273 4.006356 4 8 0 3.114783 5.639110 4.848434 5 1 0 3.293414 5.419488 3.912389 6 7 0 5.245533 7.458536 0.932335 7 7 0 4.379151 6.034000 2.446595 8 7 0 4.970310 7.082078 3.068841 9 7 0 2.057560 7.509874 8.469822 10 7 0 -0.507770 9.397714 15.390447 11 6 0 4.568099 6.309409 1.168432 12 6 0 5.475811 7.918190 2.150780 13 6 0 4.955348 7.170346 4.518974 14 6 0 3.553396 6.928321 5.047692 15 6 0 2.441493 8.032685 4.942352 16 6 0 1.081364 7.560707 4.600133 17 6 0 0.136012 8.437704 4.212865 18 6 0 0.376399 9.857421 4.376409 19 6 0 1.664982 10.258646 4.339120 20 6 0 2.680477 9.398550 4.454202 21 6 0 3.101107 7.551015 6.299588 22 6 0 2.320491 6.882246 7.360422 23 6 0 1.044256 5.475794 8.866505 24 6 0 1.333892 6.725475 9.339878 25 6 0 0.939467 7.282814 10.648341 26 6 0 0.403400 6.470792 11.655541 27 6 0 0.027332 7.009769 12.875248 28 6 0 0.189718 8.380496 13.107021 29 6 0 0.730832 9.201254 12.111633 30 6 0 1.101357 8.651353 10.894475 31 6 0 -0.196020 8.943297 14.369940 32 1 0 4.204376 5.657436 0.387743 33 1 0 5.989643 8.831474 2.410290 34 1 0 0.851256 6.506429 4.679788 35 1 0 -0.454208 10.488485 4.687193 36 1 0 3.741257 8.326361 6.707732 37 1 0 0.481682 4.685450 9.341301 38 1 0 0.286183 5.404477 11.497238 39 1 0 -0.385524 6.374026 13.650077 40 1 0 0.857196 10.262466 12.293499 41 1 0 1.520946 9.280576 10.118812 42 1 0 5.341397 8.145025 4.803979 43 1 0 5.601838 6.391941 4.932239 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.204144 0.000000 3 F 5.964342 5.292328 0.000000 4 O 2.854494 4.933894 4.231997 0.000000 5 H 3.745123 5.104450 4.334817 0.977917 0.000000 6 N 7.612009 7.021724 4.034536 4.815209 4.104778 7 N 5.596224 6.002672 4.018365 2.742880 1.924837 8 N 5.649543 6.195407 2.981028 2.948235 2.507540 9 N 2.566316 5.585887 5.311387 4.210930 5.164034 10 N 9.355678 11.598317 12.217503 11.763674 12.728750 11 C 6.848651 6.514663 4.475576 4.012959 3.153741 12 C 6.916661 6.800917 3.013183 4.248058 3.756279 13 C 4.689333 6.145496 2.789844 2.416797 2.489071 14 C 3.361188 4.916736 2.990702 1.376281 1.906064 15 C 3.715994 3.693171 2.420554 2.488241 2.935199 16 C 3.601112 2.338417 3.605847 2.808733 3.154516 17 C 4.698935 1.342407 3.993551 4.136321 4.378253 18 C 5.608513 2.405193 3.562429 5.051307 5.330997 19 C 5.812146 3.584106 2.341495 4.868412 5.123606 20 C 5.119551 4.061591 1.350570 3.804922 4.062288 21 C 2.868917 4.864741 3.252292 2.400295 3.206105 22 C 1.742603 5.003369 4.667244 2.913138 3.869777 23 C 1.714631 5.986731 7.055794 4.523124 5.441061 24 C 2.542987 6.107601 6.634227 4.952255 5.916330 25 C 3.989636 7.098041 7.672095 6.408797 7.374693 26 C 4.706477 8.060564 9.018459 7.374280 8.331496 27 C 6.081682 9.112461 10.053066 8.708663 9.671046 28 C 6.767405 9.314233 9.923375 9.180166 10.146021 29 C 6.299620 8.505646 8.723562 8.433632 9.385956 30 C 4.982918 7.369447 7.515838 7.048553 7.999974 31 C 8.198468 10.559782 11.175920 10.608400 11.573839 32 H 7.360603 6.779796 5.439353 4.591875 3.648233 33 H 7.421568 7.285878 2.759434 4.939691 4.600825 34 H 3.022051 2.592189 4.483361 2.429863 2.781092 35 H 6.231331 2.672177 4.491618 6.023299 6.351356 36 H 3.734839 5.608800 3.039374 3.327278 4.057637 37 H 2.446451 6.583777 8.092452 5.294199 6.157738 38 H 4.433837 8.163543 9.370942 7.229289 8.159264 39 H 6.779070 9.924376 11.073629 9.500588 10.453148 40 H 7.123300 8.915125 8.851140 9.049923 9.981613 41 H 4.918784 6.874183 6.579006 6.601324 7.521258 42 H 5.275754 6.505560 2.260645 3.352521 3.523878 43 H 4.703001 6.973785 3.833532 2.599850 2.704548 6 7 8 9 10 6 N 0.000000 7 N 2.252311 0.000000 8 N 2.186807 1.354668 0.000000 9 N 8.184102 6.621725 6.151237 0.000000 10 N 15.681132 14.238674 13.681868 7.618392 0.000000 11 C 1.354677 1.321081 2.090537 7.813720 15.413234 12 C 1.322467 2.200077 1.340690 7.195933 14.604143 13 C 3.609881 2.432702 1.452894 4.911381 12.369145 14 C 4.481141 2.871826 2.438676 3.779775 11.382598 15 C 4.926716 3.738724 3.287646 3.586611 10.941852 16 C 5.550089 4.224210 4.206880 3.991245 11.060326 17 C 6.150435 5.186687 5.149461 4.761817 11.237189 18 C 6.428434 5.862145 5.524154 5.009322 11.059029 19 C 5.680418 5.366190 4.757036 4.977205 11.295746 20 C 4.769352 4.270383 3.539577 4.481107 11.391504 21 C 5.780530 4.333622 3.761855 2.408443 9.953793 22 C 7.085781 5.394747 5.047688 1.301467 8.877383 23 C 9.194186 7.255919 7.183798 2.306864 7.768658 24 C 9.301887 7.567634 7.257865 1.376944 6.866000 25 C 10.628916 8.981068 8.587014 2.459193 5.390257 26 C 11.807161 10.040023 9.744833 3.736943 4.831834 27 C 13.040866 11.342277 10.981980 4.876444 3.509251 28 C 13.214925 11.691965 11.193972 5.074488 2.595237 29 C 12.181802 10.805308 10.209612 4.228919 3.510463 30 C 10.855471 9.431921 8.869722 2.845389 4.833229 31 C 14.573409 13.098181 12.564631 6.476474 1.159791 32 H 2.150476 2.100291 3.131221 8.565066 16.164007 33 H 2.150119 3.228136 2.129111 7.343421 14.526578 34 H 5.853168 4.201949 4.460171 4.102004 11.176972 35 H 7.467704 6.944355 6.606669 5.430414 10.758824 36 H 6.030852 4.880483 4.037368 2.570301 9.725820 37 H 10.054601 8.034041 8.076841 3.349663 7.731534 38 H 11.850379 9.953030 9.787403 4.090931 5.633239 39 H 13.950840 12.179316 11.880609 5.838994 3.490920 40 H 12.497823 11.280319 10.588998 4.861907 3.493139 41 H 10.078876 8.807525 8.150681 2.478408 5.649738 42 H 3.933203 3.307507 2.068397 4.962399 12.159576 43 H 4.154974 2.793119 2.085035 5.130904 12.479427 11 12 13 14 15 11 C 0.000000 12 C 2.092158 0.000000 13 C 3.480992 2.537418 0.000000 14 C 4.057257 3.614916 1.517758 0.000000 15 C 4.662039 4.124690 2.691161 1.570683 0.000000 16 C 5.049716 5.043638 3.894448 2.590591 1.479807 17 C 5.782872 5.747655 4.992585 3.828013 2.451823 18 C 6.360019 5.892202 5.311071 4.373049 2.813284 19 C 5.837622 4.978854 4.516244 3.893488 2.433467 20 C 4.888987 3.912941 3.184985 2.686308 1.470031 21 C 5.479271 4.794439 2.598790 1.469543 1.584041 22 C 6.612158 6.178155 3.885783 2.621240 2.680525 23 C 8.507215 8.408623 6.088446 4.794679 4.887631 24 C 8.798053 8.382195 6.045988 4.836342 4.719514 25 C 10.197213 9.653531 7.328649 6.190764 5.947831 26 C 11.284955 10.870363 8.493539 7.334540 7.187506 27 C 12.576113 12.063389 9.702497 8.585476 8.354960 28 C 12.883692 12.173566 9.895971 8.853017 8.476631 29 C 11.951612 11.107640 8.922982 7.939292 7.462607 30 C 10.587677 9.804365 7.595634 6.570099 6.132412 31 C 14.279847 13.510307 11.257064 10.248052 9.831841 32 H 1.080203 3.136216 4.463174 4.873813 5.430841 33 H 3.150208 1.079563 2.876744 4.063641 4.431565 34 H 5.116967 5.456689 4.160555 2.759512 2.219742 35 H 7.420911 6.942978 6.348358 5.372673 3.805410 36 H 5.952781 4.892963 2.757001 2.178426 2.211831 37 H 9.280724 9.332498 7.031589 5.735937 5.864775 38 H 11.217751 10.982134 8.579952 7.388736 7.383723 39 H 13.428850 12.998982 10.608303 9.477519 9.304174 40 H 12.375967 11.388677 9.316614 8.419485 7.843550 41 H 9.910715 8.999255 6.899738 5.948127 5.403737 42 H 4.145441 2.666268 1.086398 2.176399 2.905376 43 H 3.904059 3.175190 1.093001 2.120648 3.560888 16 17 18 19 20 16 C 0.000000 17 C 1.346399 0.000000 18 C 2.412866 1.449182 0.000000 19 C 2.772655 2.381076 1.350117 0.000000 20 C 2.440518 2.730526 2.350615 1.335755 0.000000 21 C 2.639622 3.732616 4.054893 3.638291 2.644951 22 C 3.100797 4.135035 4.640635 4.577995 3.861022 23 C 4.748702 5.590544 6.309172 6.614997 6.126471 24 C 4.819395 5.536507 5.946588 6.131925 5.729612 25 C 6.056251 6.587462 6.803144 7.013431 6.773094 26 C 7.171216 7.702835 8.028434 8.334833 8.100378 27 C 8.360147 8.779960 8.970019 9.279148 9.146555 28 C 8.592685 8.894502 8.856621 9.087350 9.061544 29 C 7.696551 7.957849 7.771092 7.899536 7.904194 30 C 6.388165 6.754365 6.668234 6.773016 6.673008 31 C 9.949493 10.175070 10.051565 10.286439 10.334571 32 H 5.578519 6.238031 6.942819 6.575184 5.731866 33 H 5.522813 6.137534 6.035453 4.945695 3.930615 34 H 1.082034 2.111733 3.398040 3.854522 3.429476 35 H 3.307181 2.186104 1.088457 2.159849 3.326935 36 H 3.478970 4.385721 4.370524 3.695263 2.711685 37 H 5.577221 6.363942 7.170113 7.581723 7.136648 38 H 7.269917 7.892091 8.398991 8.758008 8.443318 39 H 9.244537 9.674282 9.935567 10.295085 10.154419 40 H 8.157060 8.315438 7.942011 7.995290 8.094768 41 H 5.797155 6.124434 5.883701 5.863635 5.783272 42 H 4.304749 5.247010 5.269375 4.266089 2.962121 43 H 4.680918 5.880298 6.294737 5.549959 4.219309 21 22 23 24 25 21 C 0.000000 22 C 1.477154 0.000000 23 C 3.889246 2.423874 0.000000 24 C 3.612192 2.217250 1.367359 0.000000 25 C 4.863771 3.588605 2.539929 1.475897 0.000000 26 C 6.093499 4.721501 3.029759 2.508580 1.400429 27 C 7.278760 5.973955 4.411035 3.779783 2.421912 28 C 7.450192 6.309385 5.210518 4.270783 2.795020 29 C 6.490097 5.520762 4.950569 3.765075 2.421810 30 C 5.130568 4.135886 3.768301 2.485931 1.399889 31 C 8.828368 7.727490 6.621908 5.706215 4.230466 32 H 6.304979 7.325807 9.050346 9.461560 10.889506 33 H 5.010973 6.462660 8.797735 8.609903 9.786118 34 H 2.962557 3.079885 4.316024 4.690134 6.019483 35 H 4.885573 5.277317 6.696202 6.245401 6.910423 36 H 1.085143 2.128392 4.478822 3.909787 4.946455 37 H 4.932024 3.482960 1.080076 2.210874 2.943505 38 H 6.288639 4.841017 2.738707 2.738052 2.162304 39 H 8.220194 6.865898 5.072835 4.653786 3.404691 40 H 6.950832 6.156489 5.889949 4.632647 3.404650 41 H 4.480487 3.741653 4.033840 2.677736 2.146991 42 H 2.758368 4.154021 6.488014 6.216880 7.367290 43 H 3.076809 4.111413 6.090101 6.144419 7.430019 26 27 28 29 30 26 C 0.000000 27 C 1.385499 0.000000 28 C 2.408199 1.399635 0.000000 29 C 2.787589 2.425000 1.399015 0.000000 30 C 2.412719 2.787793 2.408279 1.386057 0.000000 31 C 3.720289 2.454083 1.435446 2.454699 3.721193 32 H 11.919406 13.236853 13.612955 12.730819 11.357098 33 H 11.056835 12.181260 12.176311 11.041190 9.793323 34 H 6.990206 8.252138 8.658407 7.906258 6.579178 35 H 8.089204 8.909411 8.703549 7.627817 6.657717 36 H 6.250220 7.318805 7.318966 6.247419 4.960193 37 H 2.923915 4.254136 5.283867 5.303706 4.304037 38 H 1.084356 2.131403 3.384877 3.871783 3.401476 39 H 2.147077 1.083965 2.156788 3.406799 3.871741 40 H 3.871655 3.406926 2.156191 1.084074 2.147689 41 H 3.391951 3.871096 3.392890 2.145206 1.083341 42 H 8.609923 9.730030 9.774239 8.704869 7.438310 43 H 8.498986 9.723591 10.003622 9.119355 7.804328 31 32 33 34 35 31 C 0.000000 32 H 15.022058 0.000000 33 H 13.465072 4.165620 0.000000 34 H 10.046600 5.512336 6.079430 0.000000 35 H 9.808663 7.970365 7.032297 4.190593 0.000000 36 H 8.636678 6.876038 4.876308 3.972004 5.134130 37 H 6.623878 9.745225 9.775789 5.018192 7.497455 38 H 4.583469 11.782916 11.262610 6.929014 8.530653 39 H 2.674934 14.052409 13.153502 9.056117 9.862393 40 H 2.676020 13.196853 11.227981 8.489785 7.721836 41 H 4.597153 10.724815 8.921449 6.142261 5.904471 42 H 11.081870 5.194618 2.573165 4.781400 6.252558 43 H 11.366388 4.810909 3.530147 4.758662 7.315560 36 37 38 39 40 36 H 0.000000 37 H 5.551284 0.000000 38 H 6.588954 2.281071 0.000000 39 H 8.308917 4.708385 2.454778 0.000000 40 H 6.577773 6.321360 4.955820 4.301701 0.000000 41 H 4.180404 4.774911 4.295211 4.955047 2.476678 42 H 2.493513 7.494850 8.824143 10.685856 8.982456 43 H 3.218092 6.969070 8.504733 10.575894 9.575006 41 42 43 41 H 0.000000 42 H 6.643250 0.000000 43 H 7.204057 1.776959 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3249926 0.0642614 0.0618947 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.0090459891 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2862.9749249062 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ 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-94797.chk" B after Tr= 0.000009 0.000007 -0.000003 Rot= 1.000000 -0.000000 0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36561243. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 612. Iteration 1 A*A^-1 deviation from orthogonality is 2.03D-15 for 3316 2667. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 612. Iteration 1 A^-1*A deviation from orthogonality is 1.62D-15 for 3018 2941. Error on total polarization charges = 0.00838 SCF Done: E(RwB97XD) = -1754.31092692 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 0.000001481 -0.000000165 0.000000068 2 9 -0.000000141 -0.000002423 -0.000000157 3 9 -0.000001576 0.000000955 0.000000039 4 8 0.000001348 0.000000341 0.000000013 5 1 0.000001609 0.000000718 0.000000304 6 7 0.000000528 0.000001719 0.000000152 7 7 0.000000914 0.000001425 0.000000282 8 7 0.000000844 0.000001524 0.000000044 9 7 0.000000102 0.000000091 0.000000109 10 7 -0.000001524 -0.000001376 -0.000000082 11 6 0.000001280 0.000001379 0.000000121 12 6 -0.000000392 0.000002335 0.000000106 13 6 0.000000479 0.000001746 0.000000140 14 6 0.000000885 0.000001390 0.000000133 15 6 -0.000000344 -0.000000195 -0.000000168 16 6 0.000000210 -0.000000902 -0.000000078 17 6 -0.000000659 -0.000001560 -0.000000189 18 6 -0.000001607 -0.000001366 -0.000000210 19 6 -0.000001456 -0.000000568 -0.000000097 20 6 -0.000000949 0.000000325 -0.000000108 21 6 -0.000000150 0.000000644 0.000000241 22 6 0.000000662 0.000000004 -0.000000146 23 6 0.000001360 -0.000000767 0.000000141 24 6 0.000000441 -0.000000493 0.000000029 25 6 0.000000038 -0.000000664 -0.000000073 26 6 0.000000525 -0.000001035 0.000000065 27 6 0.000000110 -0.000001219 -0.000000047 28 6 -0.000000741 -0.000000985 -0.000000010 29 6 -0.000001298 -0.000000709 -0.000000127 30 6 -0.000000898 -0.000000410 -0.000000074 31 6 -0.000001415 -0.000001324 -0.000000480 32 1 0.000001629 0.000001057 0.000000230 33 1 -0.000000647 0.000002363 0.000000081 34 1 0.000000860 -0.000001062 -0.000000021 35 1 -0.000001966 -0.000001938 -0.000000239 36 1 -0.000000574 0.000001104 -0.000000040 37 1 0.000001965 -0.000001019 0.000000073 38 1 0.000001308 -0.000001020 0.000000031 39 1 0.000000561 -0.000001398 -0.000000082 40 1 -0.000002058 -0.000000643 -0.000000204 41 1 -0.000001305 -0.000000285 -0.000000087 42 1 -0.000000281 0.000002074 0.000000107 43 1 0.000000842 0.000002331 0.000000210 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002423 RMS 0.000000969 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000258 RMS 0.000000069 Search for a local minimum. Step number 195 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 195 DE= 9.55D-12 DEPred=-2.61D-11 R=-3.65D-01 Trust test=-3.65D-01 RLast= 1.34D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 0 -1 -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 0 0 0 -1 ITU= -1 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 ITU= 0 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 0 0 ITU= -1 0 0 -1 -1 0 -1 -1 0 -1 0 0 0 0 -1 -1 0 -1 -1 0 Eigenvalues --- 0.00221 0.00268 0.00364 0.00982 0.01164 Eigenvalues --- 0.01276 0.01558 0.01590 0.01688 0.01818 Eigenvalues --- 0.01867 0.01975 0.01990 0.02057 0.02102 Eigenvalues --- 0.02117 0.02144 0.02158 0.02165 0.02198 Eigenvalues --- 0.02212 0.02226 0.02257 0.02274 0.02391 Eigenvalues --- 0.02466 0.02530 0.02553 0.02601 0.02808 Eigenvalues --- 0.03241 0.03550 0.05079 0.05411 0.05500 Eigenvalues --- 0.05827 0.06322 0.06630 0.07126 0.07309 Eigenvalues --- 0.07927 0.08263 0.09242 0.10426 0.12347 Eigenvalues --- 0.13162 0.15153 0.15855 0.15914 0.15969 Eigenvalues --- 0.15994 0.16002 0.16010 0.16038 0.16131 Eigenvalues --- 0.16734 0.17801 0.19288 0.20636 0.20838 Eigenvalues --- 0.22017 0.22683 0.22863 0.22987 0.23846 Eigenvalues --- 0.24036 0.24290 0.24661 0.24779 0.25018 Eigenvalues --- 0.25125 0.25535 0.25858 0.26033 0.28261 Eigenvalues --- 0.29539 0.30095 0.30459 0.30981 0.32474 Eigenvalues --- 0.33237 0.34041 0.34414 0.34843 0.35014 Eigenvalues --- 0.35158 0.35204 0.35291 0.35391 0.35418 Eigenvalues --- 0.35447 0.35474 0.35625 0.35705 0.35792 Eigenvalues --- 0.36005 0.36223 0.36906 0.40672 0.42211 Eigenvalues --- 0.42425 0.42616 0.44231 0.45842 0.46643 Eigenvalues --- 0.46832 0.47933 0.48364 0.49100 0.50498 Eigenvalues --- 0.51287 0.51421 0.52036 0.52742 0.53523 Eigenvalues --- 0.55032 0.56215 0.56862 0.58200 0.61259 Eigenvalues --- 0.64732 0.68179 1.28582 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 195 194 193 192 191 190 189 188 187 186 RFO step: Lambda=-9.13039841D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.41547 0.58453 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 3.29304 -0.00000 -0.00000 0.00000 -0.00000 3.29304 R2 3.24018 0.00000 -0.00000 0.00000 -0.00000 3.24018 R3 2.53678 -0.00000 -0.00000 0.00000 -0.00000 2.53678 R4 2.55221 -0.00000 -0.00000 0.00000 -0.00000 2.55221 R5 1.84800 -0.00000 -0.00000 -0.00000 -0.00000 1.84800 R6 2.60079 0.00000 0.00000 0.00000 0.00000 2.60080 R7 2.55997 -0.00000 0.00000 0.00000 0.00000 2.55997 R8 2.49910 -0.00000 0.00000 -0.00000 0.00000 2.49910 R9 2.55995 -0.00000 -0.00000 0.00000 -0.00000 2.55995 R10 2.49648 0.00000 0.00000 -0.00000 0.00000 2.49648 R11 2.53354 0.00000 -0.00000 0.00000 -0.00000 2.53354 R12 2.74557 0.00000 0.00000 0.00000 0.00000 2.74557 R13 2.45942 0.00000 0.00000 0.00000 0.00000 2.45942 R14 2.60205 0.00000 0.00000 -0.00000 -0.00000 2.60205 R15 2.19169 0.00000 0.00000 0.00000 0.00000 2.19169 R16 2.04129 -0.00000 -0.00000 -0.00000 -0.00000 2.04129 R17 2.04008 -0.00000 -0.00000 -0.00000 -0.00000 2.04008 R18 2.86815 -0.00000 -0.00000 0.00000 -0.00000 2.86815 R19 2.05300 -0.00000 -0.00000 -0.00000 -0.00000 2.05300 R20 2.06547 -0.00000 -0.00000 -0.00000 -0.00000 2.06547 R21 2.96816 -0.00000 -0.00000 -0.00000 -0.00000 2.96816 R22 2.77703 0.00000 0.00000 -0.00000 0.00000 2.77703 R23 2.79643 0.00000 0.00000 -0.00000 0.00000 2.79643 R24 2.77796 -0.00000 0.00000 -0.00000 -0.00000 2.77796 R25 2.99340 0.00000 0.00000 0.00000 0.00000 2.99340 R26 2.54433 0.00000 -0.00000 0.00000 0.00000 2.54433 R27 2.04475 0.00000 -0.00000 -0.00000 -0.00000 2.04475 R28 2.73856 0.00000 0.00000 -0.00000 0.00000 2.73856 R29 2.55135 0.00000 -0.00000 0.00000 -0.00000 2.55135 R30 2.05689 0.00000 0.00000 -0.00000 -0.00000 2.05689 R31 2.52421 -0.00000 -0.00000 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-0.00000 0.00000 -0.00000 0.02182 D91 0.00885 0.00000 -0.00000 0.00000 -0.00000 0.00884 D92 -3.12023 -0.00000 -0.00000 0.00000 -0.00000 -3.12024 D93 3.13425 0.00000 0.00000 -0.00000 0.00000 3.13425 D94 -0.00632 -0.00000 0.00000 -0.00000 0.00000 -0.00632 D95 -0.00689 0.00000 0.00000 -0.00000 0.00000 -0.00689 D96 3.13573 -0.00000 0.00000 -0.00000 0.00000 3.13573 D97 -0.00478 -0.00000 -0.00000 -0.00000 -0.00000 -0.00478 D98 -3.14010 -0.00000 -0.00000 -0.00000 -0.00000 -3.14010 D99 3.12451 -0.00000 0.00000 0.00000 0.00000 3.12451 D100 -0.01082 0.00000 0.00000 0.00000 0.00000 -0.01082 D101 -0.00135 0.00000 0.00000 -0.00000 0.00000 -0.00135 D102 -3.13954 0.00000 0.00000 -0.00000 -0.00000 -3.13954 D103 3.13399 0.00000 0.00000 -0.00000 0.00000 3.13399 D104 -0.00420 0.00000 0.00000 -0.00000 0.00000 -0.00420 D105 0.00328 0.00000 -0.00000 0.00000 0.00000 0.00328 D106 -3.14003 0.00000 -0.00000 0.00000 -0.00000 -3.14003 D107 3.14146 0.00000 0.00000 0.00000 0.00000 3.14146 D108 -0.00185 0.00000 0.00000 0.00000 0.00000 -0.00185 D109 0.00090 -0.00000 -0.00000 0.00000 -0.00000 0.00090 D110 3.14146 0.00000 -0.00000 -0.00000 -0.00000 3.14146 D111 -3.13897 -0.00000 -0.00000 0.00000 -0.00000 -3.13897 D112 0.00159 0.00000 -0.00000 -0.00000 -0.00000 0.00159 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 0.000027 0.000004 NO Predicted change in Energy=-3.251072D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.698648 5.255608 7.297037 2 9 0 -1.098345 8.020872 3.889249 3 9 0 3.916400 9.708277 4.006349 4 8 0 3.114789 5.639113 4.848441 5 1 0 3.293425 5.419489 3.912398 6 7 0 5.245556 7.458534 0.932347 7 7 0 4.379164 6.034004 2.446608 8 7 0 4.970318 7.082085 3.068853 9 7 0 2.057552 7.509879 8.469823 10 7 0 -0.507721 9.397702 15.390473 11 6 0 4.568122 6.309408 1.168445 12 6 0 5.475823 7.918195 2.150792 13 6 0 4.955346 7.170359 4.518986 14 6 0 3.553392 6.928328 5.047695 15 6 0 2.441482 8.032682 4.942339 16 6 0 1.081359 7.560694 4.600108 17 6 0 0.136003 8.437684 4.212833 18 6 0 0.376380 9.857403 4.376379 19 6 0 1.664960 10.258637 4.339099 20 6 0 2.680461 9.398547 4.454188 21 6 0 3.101087 7.551025 6.299584 22 6 0 2.320471 6.882256 7.360418 23 6 0 1.044228 5.475807 8.866497 24 6 0 1.333879 6.725482 9.339877 25 6 0 0.939466 7.282817 10.648345 26 6 0 0.403378 6.470797 11.655536 27 6 0 0.027323 7.009770 12.875249 28 6 0 0.189741 8.380490 13.107036 29 6 0 0.730876 9.201246 12.111657 30 6 0 1.101389 8.651349 10.894494 31 6 0 -0.195983 8.943288 14.369961 32 1 0 4.204407 5.657430 0.387756 33 1 0 5.989652 8.831481 2.410302 34 1 0 0.851259 6.506413 4.679759 35 1 0 -0.454234 10.488461 4.687157 36 1 0 3.741227 8.326380 6.707728 37 1 0 0.481649 4.685465 9.341290 38 1 0 0.286135 5.404487 11.497222 39 1 0 -0.385550 6.374029 13.650071 40 1 0 0.857266 10.262454 12.293534 41 1 0 1.520993 9.280570 10.118838 42 1 0 5.341388 8.145042 4.803989 43 1 0 5.601838 6.391960 4.932259 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.204121 0.000000 3 F 5.964337 5.292326 0.000000 4 O 2.854496 4.933896 4.231997 0.000000 5 H 3.745123 5.104447 4.334816 0.977917 0.000000 6 N 7.612011 7.021721 4.034536 4.815211 4.104781 7 N 5.596224 6.002663 4.018361 2.742879 1.924837 8 N 5.649547 6.195405 2.981028 2.948236 2.507542 9 N 2.566316 5.585916 5.311391 4.210929 5.164033 10 N 9.355678 11.598390 12.217511 11.763673 12.728750 11 C 6.848651 6.514656 4.475573 4.012960 3.153742 12 C 6.916665 6.800916 3.013185 4.248059 3.756281 13 C 4.689342 6.145496 2.789845 2.416797 2.489072 14 C 3.361191 4.916737 2.990701 1.376282 1.906063 15 C 3.715985 3.693171 2.420554 2.488239 2.935194 16 C 3.601096 2.338417 3.605846 2.808733 3.154511 17 C 4.698913 1.342407 3.993550 4.136322 4.378250 18 C 5.608490 2.405193 3.562429 5.051307 5.330995 19 C 5.812128 3.584105 2.341495 4.868412 5.123605 20 C 5.119540 4.061591 1.350570 3.804921 4.062286 21 C 2.868918 4.864741 3.252292 2.400294 3.206103 22 C 1.742603 5.003375 4.667244 2.913137 3.869776 23 C 1.714631 5.986733 7.055793 4.523125 5.441062 24 C 2.542987 6.107626 6.634230 4.952255 5.916330 25 C 3.989637 7.098083 7.672099 6.408797 7.374693 26 C 4.706477 8.060591 9.018463 7.374279 8.331495 27 C 6.081683 9.112500 10.053072 8.708661 9.671045 28 C 6.767406 9.314295 9.923382 9.180165 10.146021 29 C 6.299620 8.505724 8.723570 8.433631 9.385957 30 C 4.982918 7.369517 7.515845 7.048553 7.999975 31 C 8.198468 10.559850 11.175928 10.608399 11.573839 32 H 7.360601 6.779785 5.439349 4.591875 3.648233 33 H 7.421573 7.285882 2.759440 4.939693 4.600828 34 H 3.022040 2.592189 4.483359 2.429863 2.781084 35 H 6.231303 2.672178 4.491618 6.023298 6.351353 36 H 3.734843 5.608799 3.039371 3.327278 4.057636 37 H 2.446451 6.583773 8.092450 5.294200 6.157738 38 H 4.433837 8.163548 9.370945 7.229289 8.159263 39 H 6.779070 9.924405 11.073633 9.500587 10.453146 40 H 7.123301 8.915218 8.851150 9.049922 9.981614 41 H 4.918785 6.874268 6.579015 6.601324 7.521260 42 H 5.275762 6.505561 2.260647 3.352521 3.523879 43 H 4.703016 6.973785 3.833533 2.599849 2.704549 6 7 8 9 10 6 N 0.000000 7 N 2.252311 0.000000 8 N 2.186807 1.354668 0.000000 9 N 8.184103 6.621722 6.151235 0.000000 10 N 15.681134 14.238671 13.681860 7.618392 0.000000 11 C 1.354677 1.321081 2.090537 7.813720 15.413235 12 C 1.322467 2.200077 1.340690 7.195932 14.604139 13 C 3.609881 2.432701 1.452894 4.911375 12.369131 14 C 4.481141 2.871823 2.438675 3.779775 11.382596 15 C 4.926714 3.738716 3.287643 3.586623 10.941873 16 C 5.550085 4.224199 4.206877 3.991269 11.060369 17 C 6.150434 5.186679 5.149460 4.761842 11.237244 18 C 6.428436 5.862139 5.524154 5.009341 11.059079 19 C 5.680422 5.366186 4.757037 4.977216 11.295778 20 C 4.769353 4.270377 3.539576 4.481117 11.391524 21 C 5.780530 4.333620 3.761855 2.408442 9.953791 22 C 7.085782 5.394745 5.047687 1.301467 8.877383 23 C 9.194188 7.255918 7.183800 2.306864 7.768659 24 C 9.301888 7.567632 7.257864 1.376944 6.866001 25 C 10.628918 8.981066 8.587011 2.459193 5.390257 26 C 11.807163 10.040021 9.744832 3.736944 4.831835 27 C 13.040868 11.342274 10.981978 4.876445 3.509251 28 C 13.214927 11.691962 11.193966 5.074488 2.595237 29 C 12.181804 10.805304 10.209604 4.228918 3.510463 30 C 10.855473 9.431918 8.869716 2.845388 4.833229 31 C 14.573411 13.098178 12.564625 6.476474 1.159791 32 H 2.150476 2.100290 3.131220 8.565066 16.164012 33 H 2.150119 3.228136 2.129111 7.343421 14.526572 34 H 5.853160 4.201934 4.460165 4.102032 11.177019 35 H 7.467708 6.944349 6.606669 5.430432 10.758884 36 H 6.030853 4.880481 4.037369 2.570294 9.725808 37 H 10.054603 8.034041 8.076844 3.349663 7.731536 38 H 11.850381 9.953029 9.787406 4.090934 5.633239 39 H 13.950842 12.179314 11.880607 5.838995 3.490920 40 H 12.497824 11.280315 10.588989 4.861905 3.493138 41 H 10.078878 8.807522 8.150673 2.478405 5.649737 42 H 3.933203 3.307506 2.068397 4.962393 12.159558 43 H 4.154974 2.793120 2.085035 5.130893 12.479400 11 12 13 14 15 11 C 0.000000 12 C 2.092158 0.000000 13 C 3.480992 2.537418 0.000000 14 C 4.057256 3.614917 1.517758 0.000000 15 C 4.662033 4.124690 2.691160 1.570681 0.000000 16 C 5.049708 5.043636 3.894448 2.590592 1.479807 17 C 5.782866 5.747656 4.992585 3.828014 2.451823 18 C 6.360017 5.892205 5.311071 4.373048 2.813283 19 C 5.837620 4.978858 4.516244 3.893486 2.433467 20 C 4.888984 3.912943 3.184985 2.686306 1.470031 21 C 5.479270 4.794440 2.598791 1.469543 1.584042 22 C 6.612157 6.178156 3.885783 2.621240 2.680528 23 C 8.507216 8.408625 6.088449 4.794681 4.887631 24 C 8.798054 8.382195 6.045985 4.836342 4.719523 25 C 10.197214 9.653530 7.328642 6.190763 5.947844 26 C 11.284956 10.870364 8.493536 7.334541 7.187515 27 C 12.576113 12.063389 9.702492 8.585476 8.354973 28 C 12.883694 12.173563 9.895960 8.853016 8.476649 29 C 11.951614 11.107636 8.922966 7.939289 7.462629 30 C 10.587680 9.804361 7.595619 6.570097 6.132434 31 C 14.279848 13.510303 11.257051 10.248050 9.831861 32 H 1.080203 3.136216 4.463174 4.873811 5.430833 33 H 3.150208 1.079563 2.876744 4.063643 4.431568 34 H 5.116954 5.456683 4.160554 2.759513 2.219742 35 H 7.420909 6.942982 6.348358 5.372672 3.805410 36 H 5.952781 4.892965 2.757003 2.178426 2.211831 37 H 9.280725 9.332501 7.031592 5.735939 5.864774 38 H 11.217751 10.982137 8.579955 7.388738 7.383727 39 H 13.428851 12.998982 10.608300 9.477519 9.304183 40 H 12.375970 11.388671 9.316594 8.419481 7.843576 41 H 9.910719 8.999250 6.899719 5.948124 5.403764 42 H 4.145440 2.666268 1.086398 2.176399 2.905378 43 H 3.904059 3.175190 1.093001 2.120648 3.560888 16 17 18 19 20 16 C 0.000000 17 C 1.346399 0.000000 18 C 2.412866 1.449183 0.000000 19 C 2.772654 2.381075 1.350117 0.000000 20 C 2.440517 2.730526 2.350615 1.335755 0.000000 21 C 2.639625 3.732616 4.054890 3.638286 2.644949 22 C 3.100805 4.135039 4.640634 4.577992 3.861021 23 C 4.748705 5.590543 6.309165 6.614990 6.126468 24 C 4.819415 5.536526 5.946600 6.131931 5.729617 25 C 6.056280 6.587495 6.803170 7.013446 6.773105 26 C 7.171235 7.702855 8.028447 8.334841 8.100385 27 C 8.360172 8.779989 8.970042 9.279162 9.146565 28 C 8.592722 8.894549 8.856663 9.087377 9.061561 29 C 7.696598 7.957910 7.771148 7.899573 7.904217 30 C 6.388210 6.754422 6.668285 6.773048 6.673028 31 C 9.949533 10.175122 10.051612 10.286469 10.334590 32 H 5.578507 6.238023 6.942814 6.575181 5.731862 33 H 5.522815 6.137539 6.035461 4.945704 3.930621 34 H 1.082034 2.111733 3.398041 3.854522 3.429475 35 H 3.307181 2.186104 1.088457 2.159849 3.326935 36 H 3.478971 4.385719 4.370517 3.695255 2.711681 37 H 5.577221 6.363936 7.170102 7.581713 7.136643 38 H 7.269924 7.892094 8.398989 8.758005 8.443319 39 H 9.244556 9.674303 9.935582 10.295094 10.154427 40 H 8.157116 8.315512 7.942082 7.995337 8.094796 41 H 5.797210 6.124504 5.883767 5.863678 5.783299 42 H 4.304750 5.247011 5.269377 4.266090 2.962123 43 H 4.680918 5.880298 6.294737 5.549958 4.219309 21 22 23 24 25 21 C 0.000000 22 C 1.477153 0.000000 23 C 3.889246 2.423874 0.000000 24 C 3.612191 2.217251 1.367359 0.000000 25 C 4.863770 3.588606 2.539929 1.475897 0.000000 26 C 6.093501 4.721503 3.029758 2.508580 1.400429 27 C 7.278760 5.973956 4.411035 3.779784 2.421913 28 C 7.450191 6.309385 5.210518 4.270784 2.795020 29 C 6.490094 5.520761 4.950570 3.765075 2.421810 30 C 5.130565 4.135885 3.768303 2.485931 1.399889 31 C 8.828366 7.727490 6.621908 5.706216 4.230466 32 H 6.304977 7.325805 9.050346 9.461560 10.889509 33 H 5.010976 6.462662 8.797739 8.609904 9.786117 34 H 2.962563 3.079898 4.316035 4.690161 6.019518 35 H 4.885567 5.277313 6.696191 6.245412 6.910450 36 H 1.085143 2.128390 4.478822 3.909783 4.946448 37 H 4.932024 3.482960 1.080076 2.210874 2.943506 38 H 6.288642 4.841020 2.738705 2.738053 2.162304 39 H 8.220195 6.865900 5.072834 4.653786 3.404691 40 H 6.950828 6.156488 5.889951 4.632648 3.404650 41 H 4.480482 3.741652 4.033842 2.677736 2.146991 42 H 2.758370 4.154021 6.488017 6.216876 7.367281 43 H 3.076811 4.111412 6.090104 6.144412 7.430005 26 27 28 29 30 26 C 0.000000 27 C 1.385499 0.000000 28 C 2.408199 1.399635 0.000000 29 C 2.787589 2.425000 1.399015 0.000000 30 C 2.412719 2.787793 2.408279 1.386057 0.000000 31 C 3.720289 2.454083 1.435446 2.454699 3.721193 32 H 11.919407 13.236855 13.612960 12.730825 11.357104 33 H 11.056836 12.181260 12.176307 11.041184 9.793317 34 H 6.990231 8.252169 8.658450 7.906309 6.579228 35 H 8.089217 8.909435 8.703597 7.627884 6.657775 36 H 6.250218 7.318801 7.318956 6.247404 4.960177 37 H 2.923914 4.254136 5.283868 5.303709 4.304040 38 H 1.084356 2.131403 3.384877 3.871783 3.401476 39 H 2.147077 1.083965 2.156788 3.406799 3.871741 40 H 3.871655 3.406926 2.156191 1.084074 2.147689 41 H 3.391951 3.871096 3.392890 2.145205 1.083341 42 H 8.609920 9.730023 9.774225 8.704849 7.438292 43 H 8.498980 9.723579 10.003600 9.119327 7.804302 31 32 33 34 35 31 C 0.000000 32 H 15.022062 0.000000 33 H 13.465067 4.165620 0.000000 34 H 10.046646 5.512320 6.079429 0.000000 35 H 9.808718 7.970360 7.032306 4.190593 0.000000 36 H 8.636667 6.876036 4.876311 3.972009 5.134121 37 H 6.623880 9.745225 9.775793 5.018200 7.497439 38 H 4.583469 11.782914 11.262615 6.929026 8.530646 39 H 2.674934 14.052409 13.153503 9.056142 9.862408 40 H 2.676020 13.196861 11.227971 8.489843 7.721923 41 H 4.597153 10.724822 8.921441 6.142318 5.904548 42 H 11.081854 5.194618 2.573166 4.781401 6.252559 43 H 11.366364 4.810910 3.530145 4.758661 7.315560 36 37 38 39 40 36 H 0.000000 37 H 5.551284 0.000000 38 H 6.588958 2.281066 0.000000 39 H 8.308916 4.708383 2.454777 0.000000 40 H 6.577753 6.321363 4.955820 4.301701 0.000000 41 H 4.180381 4.774914 4.295211 4.955047 2.476678 42 H 2.493516 7.494853 8.824148 10.685853 8.982431 43 H 3.218097 6.969075 8.504736 10.575886 9.574970 41 42 43 41 H 0.000000 42 H 6.643226 0.000000 43 H 7.204024 1.776959 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3249918 0.0642612 0.0618947 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.0085441555 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2862.9744230818 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ 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-94797.chk" B after Tr= -0.000006 -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= 36561243. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 546. Iteration 1 A*A^-1 deviation from orthogonality is 3.33D-15 for 1807 1314. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 546. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 1807 1314. Error on total polarization charges = 0.00838 SCF Done: E(RwB97XD) = -1754.31092692 A.U. after 3 cycles NFock= 3 Conv=0.80D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001658 -0.000000345 0.000000154 2 9 -0.000000021 -0.000002396 -0.000000105 3 9 -0.000001609 0.000000955 0.000000037 4 8 0.000001378 0.000000419 0.000000116 5 1 0.000001613 0.000000685 0.000000221 6 7 0.000000309 0.000001828 0.000000055 7 7 0.000001350 0.000001434 0.000000241 8 7 0.000000517 0.000001614 0.000000082 9 7 -0.000000110 0.000000075 0.000000076 10 7 -0.000001691 -0.000001346 -0.000000128 11 6 0.000001114 0.000001360 0.000000173 12 6 -0.000000075 0.000002043 0.000000268 13 6 0.000000482 0.000001805 0.000000019 14 6 0.000000728 0.000000923 0.000000096 15 6 -0.000000120 0.000000198 -0.000000044 16 6 0.000000057 -0.000000933 -0.000000098 17 6 -0.000000821 -0.000001542 -0.000000196 18 6 -0.000001377 -0.000001381 -0.000000206 19 6 -0.000001480 -0.000000730 -0.000000093 20 6 -0.000001099 0.000000581 -0.000000262 21 6 -0.000000000 0.000000647 0.000000129 22 6 0.000000490 0.000000065 0.000000008 23 6 0.000001395 -0.000000637 0.000000105 24 6 0.000000508 -0.000000506 -0.000000034 25 6 0.000000077 -0.000000645 -0.000000077 26 6 0.000000593 -0.000000986 0.000000050 27 6 0.000000183 -0.000001065 -0.000000011 28 6 -0.000000870 -0.000000998 0.000000013 29 6 -0.000001435 -0.000000777 -0.000000102 30 6 -0.000000933 -0.000000475 -0.000000085 31 6 -0.000001134 -0.000001404 -0.000000508 32 1 0.000001605 0.000001071 0.000000178 33 1 -0.000000641 0.000002436 0.000000082 34 1 0.000000835 -0.000001159 0.000000019 35 1 -0.000002005 -0.000001912 -0.000000237 36 1 -0.000000510 0.000001104 0.000000012 37 1 0.000001952 -0.000001029 0.000000075 38 1 0.000001391 -0.000001080 0.000000053 39 1 0.000000619 -0.000001416 -0.000000063 40 1 -0.000002146 -0.000000619 -0.000000241 41 1 -0.000001354 -0.000000272 -0.000000126 42 1 -0.000000291 0.000002099 0.000000121 43 1 0.000000870 0.000002308 0.000000231 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002436 RMS 0.000000971 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000358 RMS 0.000000089 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= -3.27D-11 DEPred=-3.25D-11 R= 1.01D+00 Trust test= 1.01D+00 RLast= 7.84D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 0 -1 -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 0 0 0 ITU= -1 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 ITU= -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 0 ITU= 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 0 0 0 -1 -1 0 -1 -1 Eigenvalues --- 0.00221 0.00268 0.00364 0.00982 0.01164 Eigenvalues --- 0.01276 0.01558 0.01590 0.01688 0.01818 Eigenvalues --- 0.01867 0.01975 0.01990 0.02057 0.02102 Eigenvalues --- 0.02117 0.02144 0.02158 0.02165 0.02198 Eigenvalues --- 0.02212 0.02226 0.02257 0.02274 0.02391 Eigenvalues --- 0.02466 0.02530 0.02553 0.02601 0.02808 Eigenvalues --- 0.03241 0.03550 0.05079 0.05411 0.05500 Eigenvalues --- 0.05827 0.06322 0.06630 0.07126 0.07309 Eigenvalues --- 0.07927 0.08263 0.09242 0.10426 0.12347 Eigenvalues --- 0.13162 0.15153 0.15855 0.15914 0.15969 Eigenvalues --- 0.15994 0.16002 0.16010 0.16038 0.16131 Eigenvalues --- 0.16734 0.17801 0.19288 0.20636 0.20838 Eigenvalues --- 0.22017 0.22683 0.22863 0.22987 0.23846 Eigenvalues --- 0.24036 0.24290 0.24661 0.24779 0.25018 Eigenvalues --- 0.25125 0.25535 0.25858 0.26033 0.28261 Eigenvalues --- 0.29539 0.30095 0.30459 0.30981 0.32474 Eigenvalues --- 0.33237 0.34041 0.34414 0.34843 0.35014 Eigenvalues --- 0.35158 0.35204 0.35291 0.35391 0.35418 Eigenvalues --- 0.35447 0.35474 0.35625 0.35705 0.35792 Eigenvalues --- 0.36005 0.36223 0.36906 0.40672 0.42211 Eigenvalues --- 0.42425 0.42616 0.44231 0.45842 0.46643 Eigenvalues --- 0.46832 0.47933 0.48364 0.49100 0.50498 Eigenvalues --- 0.51287 0.51421 0.52036 0.52742 0.53523 Eigenvalues --- 0.55032 0.56215 0.56862 0.58200 0.61259 Eigenvalues --- 0.64732 0.68179 1.28582 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 196 195 194 193 192 191 190 189 188 187 RFO step: Lambda=-1.57178159D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.45908 0.54092 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001936 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29304 0.00000 0.00000 0.00000 0.00000 3.29304 R2 3.24018 -0.00000 0.00000 -0.00000 -0.00000 3.24018 R3 2.53678 -0.00000 0.00000 -0.00000 -0.00000 2.53678 R4 2.55221 -0.00000 0.00000 -0.00000 -0.00000 2.55221 R5 1.84800 -0.00000 0.00000 -0.00000 -0.00000 1.84800 R6 2.60080 0.00000 -0.00000 0.00000 0.00000 2.60080 R7 2.55997 -0.00000 -0.00000 0.00000 0.00000 2.55997 R8 2.49910 0.00000 -0.00000 0.00000 0.00000 2.49910 R9 2.55995 -0.00000 0.00000 -0.00000 -0.00000 2.55995 R10 2.49648 0.00000 -0.00000 -0.00000 -0.00000 2.49648 R11 2.53354 -0.00000 0.00000 -0.00000 -0.00000 2.53354 R12 2.74557 -0.00000 -0.00000 0.00000 0.00000 2.74557 R13 2.45942 0.00000 -0.00000 0.00000 0.00000 2.45942 R14 2.60205 0.00000 0.00000 0.00000 0.00000 2.60205 R15 2.19169 0.00000 -0.00000 0.00000 0.00000 2.19169 R16 2.04129 0.00000 0.00000 -0.00000 0.00000 2.04129 R17 2.04008 0.00000 0.00000 0.00000 0.00000 2.04008 R18 2.86815 0.00000 0.00000 0.00000 0.00000 2.86815 R19 2.05300 -0.00000 0.00000 0.00000 0.00000 2.05300 R20 2.06547 -0.00000 0.00000 -0.00000 -0.00000 2.06547 R21 2.96816 0.00000 0.00000 -0.00000 -0.00000 2.96816 R22 2.77703 0.00000 -0.00000 0.00000 0.00000 2.77703 R23 2.79643 0.00000 -0.00000 0.00000 0.00000 2.79643 R24 2.77796 0.00000 0.00000 0.00000 0.00000 2.77796 R25 2.99340 -0.00000 -0.00000 0.00000 -0.00000 2.99340 R26 2.54433 0.00000 -0.00000 -0.00000 -0.00000 2.54433 R27 2.04475 0.00000 0.00000 0.00000 0.00000 2.04475 R28 2.73856 0.00000 -0.00000 0.00000 0.00000 2.73856 R29 2.55135 0.00000 0.00000 -0.00000 -0.00000 2.55135 R30 2.05689 0.00000 0.00000 0.00000 0.00000 2.05689 R31 2.52421 -0.00000 0.00000 -0.00000 -0.00000 2.52421 R32 2.79142 0.00000 0.00000 -0.00000 0.00000 2.79142 R33 2.05062 0.00000 0.00000 -0.00000 -0.00000 2.05062 R34 2.58393 -0.00000 -0.00000 -0.00000 -0.00000 2.58393 R35 2.04105 -0.00000 0.00000 -0.00000 -0.00000 2.04105 R36 2.78904 -0.00000 -0.00000 0.00000 -0.00000 2.78904 R37 2.64643 0.00000 -0.00000 0.00000 -0.00000 2.64643 R38 2.64541 -0.00000 -0.00000 -0.00000 -0.00000 2.64541 R39 2.61821 -0.00000 0.00000 0.00000 0.00000 2.61821 R40 2.04914 0.00000 0.00000 -0.00000 0.00000 2.04914 R41 2.64493 -0.00000 -0.00000 -0.00000 -0.00000 2.64493 R42 2.04840 -0.00000 0.00000 -0.00000 -0.00000 2.04840 R43 2.64376 -0.00000 0.00000 -0.00000 -0.00000 2.64376 R44 2.71260 -0.00000 0.00000 -0.00000 -0.00000 2.71260 R45 2.61927 -0.00000 0.00000 0.00000 0.00000 2.61927 R46 2.04860 -0.00000 0.00000 -0.00000 -0.00000 2.04860 R47 2.04722 -0.00000 0.00000 -0.00000 0.00000 2.04722 A1 1.55382 0.00000 -0.00000 0.00000 -0.00000 1.55382 A2 1.86580 -0.00000 0.00000 -0.00000 -0.00000 1.86579 A3 1.79398 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0.00000 0.00000 -0.00000 0.00000 0.00090 D110 3.14146 -0.00000 0.00000 -0.00000 -0.00000 3.14146 D111 -3.13897 0.00000 0.00000 0.00000 0.00000 -3.13897 D112 0.00159 -0.00000 0.00000 0.00000 0.00000 0.00159 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000090 0.000006 NO RMS Displacement 0.000019 0.000004 NO Predicted change in Energy=-2.883193D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.698672 5.255598 7.297043 2 9 0 -1.098349 8.020893 3.889289 3 9 0 3.916404 9.708272 4.006339 4 8 0 3.114787 5.639110 4.848436 5 1 0 3.293417 5.419489 3.912392 6 7 0 5.245552 7.458530 0.932339 7 7 0 4.379151 6.034006 2.446599 8 7 0 4.970314 7.082081 3.068844 9 7 0 2.057557 7.509876 8.469821 10 7 0 -0.507755 9.397711 15.390453 11 6 0 4.568109 6.309409 1.168436 12 6 0 5.475824 7.918187 2.150784 13 6 0 4.955348 7.170352 4.518977 14 6 0 3.553395 6.928324 5.047691 15 6 0 2.441489 8.032682 4.942344 16 6 0 1.081361 7.560701 4.600123 17 6 0 0.136005 8.437697 4.212862 18 6 0 0.376390 9.857415 4.376413 19 6 0 1.664972 10.258642 4.339121 20 6 0 2.680470 9.398548 4.454194 21 6 0 3.101100 7.551019 6.299585 22 6 0 2.320483 6.882250 7.360419 23 6 0 1.044247 5.475799 8.866501 24 6 0 1.333888 6.725477 9.339877 25 6 0 0.939467 7.282815 10.648341 26 6 0 0.403393 6.470794 11.655538 27 6 0 0.027329 7.009770 12.875247 28 6 0 0.189725 8.380494 13.107024 29 6 0 0.730846 9.201251 12.111640 30 6 0 1.101368 8.651352 10.894480 31 6 0 -0.196009 8.943295 14.369945 32 1 0 4.204387 5.657436 0.387747 33 1 0 5.989661 8.831469 2.410294 34 1 0 0.851257 6.506421 4.679772 35 1 0 -0.454217 10.488475 4.687205 36 1 0 3.741244 8.326370 6.707729 37 1 0 0.481672 4.685455 9.341296 38 1 0 0.286167 5.404481 11.497231 39 1 0 -0.385533 6.374028 13.650073 40 1 0 0.857219 10.262463 12.293509 41 1 0 1.520962 9.280574 10.118820 42 1 0 5.341392 8.145034 4.803981 43 1 0 5.601839 6.391951 4.932247 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.204130 0.000000 3 F 5.964343 5.292324 0.000000 4 O 2.854495 4.933899 4.231997 0.000000 5 H 3.745122 5.104453 4.334812 0.977917 0.000000 6 N 7.612013 7.021743 4.034532 4.815212 4.104782 7 N 5.596222 6.002672 4.018352 2.742878 1.924837 8 N 5.649545 6.195415 2.981024 2.948236 2.507542 9 N 2.566316 5.585889 5.311396 4.210929 5.164033 10 N 9.355678 11.598328 12.217516 11.763673 12.728749 11 C 6.848651 6.514673 4.475565 4.012960 3.153742 12 C 6.916665 6.800933 3.013184 4.248061 3.756282 13 C 4.689337 6.145500 2.789846 2.416798 2.489072 14 C 3.361190 4.916739 2.990703 1.376282 1.906063 15 C 3.715990 3.693172 2.420554 2.488239 2.935194 16 C 3.601105 2.338417 3.605844 2.808735 3.154514 17 C 4.698921 1.342407 3.993548 4.136325 4.378255 18 C 5.608496 2.405194 3.562429 5.051308 5.330999 19 C 5.812133 3.584105 2.341495 4.868412 5.123605 20 C 5.119546 4.061591 1.350569 3.804921 4.062286 21 C 2.868918 4.864738 3.252298 2.400295 3.206104 22 C 1.742603 5.003365 4.667250 2.913138 3.869776 23 C 1.714631 5.986724 7.055799 4.523124 5.441060 24 C 2.542987 6.107600 6.634235 4.952255 5.916329 25 C 3.989636 7.098045 7.672105 6.408797 7.374692 26 C 4.706477 8.060562 9.018468 7.374279 8.331495 27 C 6.081683 9.112462 10.053077 8.708662 9.671045 28 C 6.767405 9.314241 9.923387 9.180166 10.146020 29 C 6.299620 8.505660 8.723575 8.433632 9.385956 30 C 4.982918 7.369460 7.515850 7.048553 7.999974 31 C 8.198467 10.559791 11.175933 10.608399 11.573838 32 H 7.360602 6.779803 5.439340 4.591875 3.648233 33 H 7.421574 7.285900 2.759444 4.939695 4.600829 34 H 3.022049 2.592190 4.483357 2.429865 2.781086 35 H 6.231308 2.672179 4.491618 6.023299 6.351356 36 H 3.734841 5.608795 3.039382 3.327278 4.057637 37 H 2.446451 6.583767 8.092456 5.294199 6.157737 38 H 4.433837 8.163534 9.370951 7.229289 8.159263 39 H 6.779070 9.924373 11.073639 9.500587 10.453146 40 H 7.123300 8.915144 8.851154 9.049923 9.981612 41 H 4.918784 6.874201 6.579019 6.601324 7.521258 42 H 5.275758 6.505562 2.260650 3.352522 3.523880 43 H 4.703007 6.973789 3.833534 2.599850 2.704551 6 7 8 9 10 6 N 0.000000 7 N 2.252311 0.000000 8 N 2.186807 1.354668 0.000000 9 N 8.184106 6.621722 6.151237 0.000000 10 N 15.681136 14.238670 13.681865 7.618392 0.000000 11 C 1.354677 1.321081 2.090537 7.813720 15.413234 12 C 1.322467 2.200077 1.340690 7.195936 14.604145 13 C 3.609881 2.432702 1.452894 4.911378 12.369140 14 C 4.481143 2.871822 2.438676 3.779775 11.382598 15 C 4.926719 3.738714 3.287644 3.586617 10.941861 16 C 5.550096 4.224202 4.206881 3.991254 11.060340 17 C 6.150453 5.186685 5.149468 4.761818 11.237197 18 C 6.428455 5.862144 5.524161 5.009316 11.059029 19 C 5.680435 5.366186 4.757040 4.977200 11.295747 20 C 4.769358 4.270375 3.539577 4.481111 11.391512 21 C 5.780533 4.333619 3.761856 2.408443 9.953792 22 C 7.085785 5.394744 5.047688 1.301467 8.877383 23 C 9.194190 7.255916 7.183799 2.306864 7.768658 24 C 9.301891 7.567631 7.257865 1.376944 6.866000 25 C 10.628920 8.981065 8.587013 2.459193 5.390256 26 C 11.807165 10.040020 9.744833 3.736944 4.831834 27 C 13.040870 11.342274 10.981980 4.876445 3.509251 28 C 13.214930 11.691962 11.193970 5.074488 2.595237 29 C 12.181807 10.805304 10.209610 4.228919 3.510462 30 C 10.855476 9.431917 8.869720 2.845389 4.833229 31 C 14.573414 13.098177 12.564629 6.476474 1.159791 32 H 2.150476 2.100290 3.131220 8.565065 16.164008 33 H 2.150119 3.228136 2.129111 7.343426 14.526581 34 H 5.853169 4.201937 4.460169 4.102019 11.176993 35 H 7.467728 6.944355 6.606676 5.430401 10.758818 36 H 6.030856 4.880480 4.037369 2.570298 9.725815 37 H 10.054604 8.034039 8.076842 3.349663 7.731534 38 H 11.850383 9.953028 9.787405 4.090932 5.633239 39 H 13.950844 12.179313 11.880609 5.838995 3.490920 40 H 12.497828 11.280314 10.588996 4.861906 3.493138 41 H 10.078882 8.807521 8.150679 2.478407 5.649737 42 H 3.933203 3.307506 2.068397 4.962397 12.159569 43 H 4.154973 2.793123 2.085035 5.130899 12.479416 11 12 13 14 15 11 C 0.000000 12 C 2.092157 0.000000 13 C 3.480992 2.537418 0.000000 14 C 4.057256 3.614919 1.517758 0.000000 15 C 4.662035 4.124695 2.691159 1.570681 0.000000 16 C 5.049715 5.043646 3.894449 2.590592 1.479808 17 C 5.782879 5.747671 4.992588 3.828015 2.451824 18 C 6.360029 5.892220 5.311072 4.373047 2.813283 19 C 5.837627 4.978869 4.516243 3.893485 2.433465 20 C 4.888985 3.912949 3.184984 2.686306 1.470031 21 C 5.479271 4.794443 2.598790 1.469544 1.584042 22 C 6.612158 6.178158 3.885783 2.621240 2.680526 23 C 8.507216 8.408626 6.088447 4.794680 4.887632 24 C 8.798053 8.382198 6.045987 4.836342 4.719518 25 C 10.197214 9.653534 7.328646 6.190764 5.947837 26 C 11.284956 10.870366 8.493538 7.334541 7.187510 27 C 12.576113 12.063392 9.702495 8.585476 8.354967 28 C 12.883693 12.173569 9.895967 8.853017 8.476639 29 C 11.951613 11.107643 8.922976 7.939291 7.462617 30 C 10.587679 9.804368 7.595628 6.570099 6.132422 31 C 14.279847 13.510309 11.257059 10.248051 9.831850 32 H 1.080203 3.136216 4.463174 4.873811 5.430834 33 H 3.150208 1.079563 2.876743 4.063646 4.431575 34 H 5.116960 5.456692 4.160555 2.759513 2.219742 35 H 7.420923 6.942997 6.348357 5.372670 3.805409 36 H 5.952781 4.892967 2.757002 2.178427 2.211831 37 H 9.280724 9.332501 7.031590 5.735938 5.864775 38 H 11.217751 10.982137 8.579953 7.388737 7.383725 39 H 13.428851 12.998985 10.608302 9.477519 9.304179 40 H 12.375969 11.388679 9.316607 8.419484 7.843561 41 H 9.910717 8.999257 6.899731 5.948126 5.403749 42 H 4.145440 2.666268 1.086398 2.176399 2.905375 43 H 3.904060 3.175187 1.093001 2.120648 3.560886 16 17 18 19 20 16 C 0.000000 17 C 1.346399 0.000000 18 C 2.412866 1.449183 0.000000 19 C 2.772653 2.381075 1.350117 0.000000 20 C 2.440517 2.730526 2.350615 1.335754 0.000000 21 C 2.639623 3.732612 4.054885 3.638283 2.644950 22 C 3.100799 4.135030 4.640625 4.577986 3.861021 23 C 4.748703 5.590537 6.309158 6.614987 6.126470 24 C 4.819402 5.536506 5.946579 6.131918 5.729614 25 C 6.056261 6.587465 6.803139 7.013427 6.773099 26 C 7.171222 7.702833 8.028424 8.334827 8.100381 27 C 8.360155 8.779960 8.970011 9.279143 9.146559 28 C 8.592697 8.894508 8.856620 9.087349 9.061551 29 C 7.696568 7.957860 7.771096 7.899539 7.904203 30 C 6.388181 6.754376 6.668237 6.773017 6.673016 31 C 9.949506 10.175077 10.051564 10.286439 10.334578 32 H 5.578514 6.238036 6.942826 6.575187 5.731862 33 H 5.522826 6.137556 6.035478 4.945718 3.930630 34 H 1.082034 2.111733 3.398041 3.854521 3.429475 35 H 3.307181 2.186105 1.088457 2.159849 3.326936 36 H 3.478970 4.385716 4.370512 3.695252 2.711683 37 H 5.577221 6.363933 7.170099 7.581712 7.136646 38 H 7.269919 7.892084 8.398977 8.757998 8.443319 39 H 9.244543 9.674280 9.935557 10.295078 10.154422 40 H 8.157080 8.315454 7.942019 7.995297 8.094779 41 H 5.797175 6.124450 5.883709 5.863640 5.783283 42 H 4.304750 5.247011 5.269375 4.266088 2.962120 43 H 4.680919 5.880300 6.294737 5.549957 4.219308 21 22 23 24 25 21 C 0.000000 22 C 1.477153 0.000000 23 C 3.889246 2.423874 0.000000 24 C 3.612191 2.217251 1.367359 0.000000 25 C 4.863771 3.588606 2.539929 1.475897 0.000000 26 C 6.093500 4.721502 3.029759 2.508580 1.400429 27 C 7.278760 5.973956 4.411035 3.779784 2.421913 28 C 7.450192 6.309385 5.210518 4.270784 2.795020 29 C 6.490096 5.520762 4.950570 3.765075 2.421810 30 C 5.130567 4.135886 3.768302 2.485931 1.399889 31 C 8.828367 7.727490 6.621907 5.706215 4.230465 32 H 6.304977 7.325805 9.050345 9.461559 10.889507 33 H 5.010980 6.462666 8.797741 8.609909 9.786123 34 H 2.962562 3.079893 4.316032 4.690149 6.019501 35 H 4.885560 5.277301 6.696181 6.245385 6.910409 36 H 1.085143 2.128391 4.478822 3.909786 4.946452 37 H 4.932024 3.482960 1.080076 2.210874 2.943505 38 H 6.288640 4.841019 2.738706 2.738052 2.162304 39 H 8.220194 6.865899 5.072834 4.653786 3.404691 40 H 6.950831 6.156489 5.889950 4.632647 3.404650 41 H 4.480485 3.741653 4.033841 2.677736 2.146991 42 H 2.758369 4.154021 6.488015 6.216879 7.367287 43 H 3.076809 4.111412 6.090102 6.144416 7.430013 26 27 28 29 30 26 C 0.000000 27 C 1.385499 0.000000 28 C 2.408199 1.399635 0.000000 29 C 2.787589 2.425000 1.399015 0.000000 30 C 2.412719 2.787793 2.408279 1.386057 0.000000 31 C 3.720289 2.454083 1.435446 2.454699 3.721193 32 H 11.919406 13.236853 13.612956 12.730820 11.357100 33 H 11.056840 12.181265 12.176316 11.041195 9.793327 34 H 6.990220 8.252153 8.658427 7.906281 6.579201 35 H 8.089186 8.909395 8.703540 7.627815 6.657712 36 H 6.250219 7.318804 7.318962 6.247413 4.960186 37 H 2.923915 4.254136 5.283867 5.303707 4.304038 38 H 1.084356 2.131403 3.384877 3.871783 3.401476 39 H 2.147077 1.083965 2.156788 3.406798 3.871741 40 H 3.871655 3.406926 2.156191 1.084074 2.147689 41 H 3.391951 3.871096 3.392890 2.145205 1.083341 42 H 8.609922 9.730028 9.774234 8.704862 7.438303 43 H 8.498983 9.723586 10.003613 9.119344 7.804317 31 32 33 34 35 31 C 0.000000 32 H 15.022058 0.000000 33 H 13.465076 4.165620 0.000000 34 H 10.046620 5.512326 6.079438 0.000000 35 H 9.808655 7.970375 7.032322 4.190594 0.000000 36 H 8.636673 6.876037 4.876315 3.972008 5.134113 37 H 6.623878 9.745225 9.775794 5.018199 7.497433 38 H 4.583469 11.782915 11.262616 6.929023 8.530629 39 H 2.674934 14.052408 13.153507 9.056130 9.862374 40 H 2.676019 13.196855 11.227984 8.489810 7.721840 41 H 4.597153 10.724816 8.921453 6.142286 5.904473 42 H 11.081864 5.194617 2.573165 4.781401 6.252555 43 H 11.366378 4.810911 3.530141 4.758663 7.315557 36 37 38 39 40 36 H 0.000000 37 H 5.551284 0.000000 38 H 6.588955 2.281069 0.000000 39 H 8.308916 4.708384 2.454777 0.000000 40 H 6.577765 6.321361 4.955820 4.301701 0.000000 41 H 4.180395 4.774912 4.295211 4.955047 2.476678 42 H 2.493514 7.494852 8.824145 10.685855 8.982447 43 H 3.218094 6.969071 8.504733 10.575890 9.574992 41 42 43 41 H 0.000000 42 H 6.643241 0.000000 43 H 7.204044 1.776959 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3249925 0.0642613 0.0618947 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.0089931555 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2862.9748720706 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ 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-94797.chk" B after Tr= 0.000004 0.000000 0.000001 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36561243. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 738. Iteration 1 A*A^-1 deviation from orthogonality is 2.03D-15 for 1213 252. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1527. Iteration 1 A^-1*A deviation from orthogonality is 2.62D-15 for 2500 1753. Error on total polarization charges = 0.00838 SCF Done: E(RwB97XD) = -1754.31092692 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 0.000001642 -0.000000215 0.000000099 2 9 -0.000000203 -0.000002441 -0.000000198 3 9 -0.000001311 0.000001093 -0.000000054 4 8 0.000001386 0.000000525 0.000000275 5 1 0.000001642 0.000000656 0.000000090 6 7 0.000000235 0.000001795 0.000000264 7 7 0.000001310 0.000001222 0.000000153 8 7 0.000000509 0.000001778 0.000000185 9 7 0.000000096 -0.000000002 0.000000013 10 7 -0.000001595 -0.000001413 -0.000000200 11 6 0.000001180 0.000001401 0.000000042 12 6 0.000000051 0.000002101 0.000000050 13 6 0.000000343 0.000001756 0.000000180 14 6 0.000000757 0.000001150 0.000000123 15 6 -0.000000494 -0.000000193 -0.000000080 16 6 0.000000216 -0.000000893 -0.000000023 17 6 -0.000000379 -0.000001478 -0.000000079 18 6 -0.000001539 -0.000001484 -0.000000191 19 6 -0.000001910 -0.000000333 -0.000000213 20 6 -0.000001002 0.000000112 0.000000058 21 6 -0.000000105 0.000000604 0.000000013 22 6 0.000000508 0.000000093 -0.000000001 23 6 0.000001292 -0.000000721 0.000000066 24 6 0.000000527 -0.000000425 0.000000002 25 6 0.000000039 -0.000000693 -0.000000026 26 6 0.000000524 -0.000000987 0.000000045 27 6 0.000000151 -0.000001207 -0.000000125 28 6 -0.000000816 -0.000000977 -0.000000050 29 6 -0.000001321 -0.000000764 -0.000000162 30 6 -0.000000891 -0.000000415 -0.000000072 31 6 -0.000001271 -0.000001257 -0.000000248 32 1 0.000001633 0.000001064 0.000000210 33 1 -0.000000671 0.000002407 0.000000085 34 1 0.000000862 -0.000000957 0.000000000 35 1 -0.000001901 -0.000001950 -0.000000301 36 1 -0.000000529 0.000001104 -0.000000005 37 1 0.000001914 -0.000001047 0.000000096 38 1 0.000001316 -0.000001055 0.000000023 39 1 0.000000547 -0.000001419 -0.000000048 40 1 -0.000002065 -0.000000620 -0.000000198 41 1 -0.000001299 -0.000000284 -0.000000109 42 1 -0.000000285 0.000002078 0.000000104 43 1 0.000000908 0.000002292 0.000000204 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002441 RMS 0.000000964 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000210 RMS 0.000000049 Search for a local minimum. Step number 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= 2.96D-11 DEPred=-2.88D-11 R=-1.03D+00 Trust test=-1.03D+00 RLast= 5.15D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 0 0 -1 -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 0 0 ITU= 0 -1 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 ITU= 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 ITU= 0 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 0 0 0 -1 -1 0 -1 Eigenvalues --- 0.00221 0.00268 0.00364 0.00982 0.01164 Eigenvalues --- 0.01276 0.01558 0.01590 0.01688 0.01818 Eigenvalues --- 0.01867 0.01975 0.01990 0.02057 0.02102 Eigenvalues --- 0.02117 0.02144 0.02158 0.02165 0.02198 Eigenvalues --- 0.02212 0.02226 0.02257 0.02274 0.02391 Eigenvalues --- 0.02466 0.02530 0.02553 0.02601 0.02808 Eigenvalues --- 0.03241 0.03550 0.05079 0.05411 0.05500 Eigenvalues --- 0.05827 0.06322 0.06630 0.07126 0.07309 Eigenvalues --- 0.07927 0.08263 0.09242 0.10426 0.12347 Eigenvalues --- 0.13162 0.15153 0.15855 0.15914 0.15969 Eigenvalues --- 0.15994 0.16002 0.16010 0.16038 0.16131 Eigenvalues --- 0.16734 0.17801 0.19288 0.20636 0.20838 Eigenvalues --- 0.22017 0.22683 0.22863 0.22987 0.23846 Eigenvalues --- 0.24036 0.24290 0.24661 0.24779 0.25018 Eigenvalues --- 0.25125 0.25535 0.25858 0.26033 0.28261 Eigenvalues --- 0.29539 0.30095 0.30459 0.30981 0.32474 Eigenvalues --- 0.33237 0.34041 0.34414 0.34843 0.35014 Eigenvalues --- 0.35158 0.35204 0.35291 0.35391 0.35418 Eigenvalues --- 0.35447 0.35474 0.35625 0.35705 0.35792 Eigenvalues --- 0.36005 0.36223 0.36906 0.40672 0.42211 Eigenvalues --- 0.42425 0.42616 0.44231 0.45842 0.46643 Eigenvalues --- 0.46832 0.47933 0.48364 0.49100 0.50498 Eigenvalues --- 0.51287 0.51421 0.52036 0.52742 0.53523 Eigenvalues --- 0.55032 0.56215 0.56862 0.58200 0.61259 Eigenvalues --- 0.64732 0.68179 1.28582 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 197 196 195 194 193 192 191 190 189 188 RFO step: Lambda=-5.13953785D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.60464 0.39536 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000775 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29304 -0.00000 -0.00000 -0.00000 -0.00000 3.29304 R2 3.24018 0.00000 0.00000 0.00000 0.00000 3.24018 R3 2.53678 0.00000 0.00000 -0.00000 -0.00000 2.53678 R4 2.55221 0.00000 0.00000 0.00000 0.00000 2.55221 R5 1.84800 0.00000 0.00000 0.00000 0.00000 1.84800 R6 2.60080 0.00000 -0.00000 -0.00000 -0.00000 2.60080 R7 2.55997 -0.00000 -0.00000 -0.00000 -0.00000 2.55997 R8 2.49910 -0.00000 -0.00000 -0.00000 -0.00000 2.49910 R9 2.55995 0.00000 0.00000 0.00000 0.00000 2.55995 R10 2.49648 0.00000 0.00000 0.00000 0.00000 2.49648 R11 2.53354 0.00000 0.00000 0.00000 0.00000 2.53354 R12 2.74557 0.00000 -0.00000 -0.00000 -0.00000 2.74557 R13 2.45942 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-0.00000 0.00000 -0.00000 -0.00185 D109 0.00090 -0.00000 -0.00000 0.00000 0.00000 0.00090 D110 3.14146 0.00000 0.00000 0.00000 0.00000 3.14146 D111 -3.13897 -0.00000 -0.00000 0.00000 -0.00000 -3.13897 D112 0.00159 0.00000 -0.00000 0.00000 0.00000 0.00159 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000049 0.000006 NO RMS Displacement 0.000008 0.000004 NO Predicted change in Energy=-7.412866D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.698663 5.255602 7.297041 2 9 0 -1.098346 8.020886 3.889269 3 9 0 3.916405 9.708274 4.006347 4 8 0 3.114787 5.639112 4.848439 5 1 0 3.293420 5.419489 3.912395 6 7 0 5.245549 7.458533 0.932342 7 7 0 4.379157 6.034004 2.446603 8 7 0 4.970316 7.082082 3.068848 9 7 0 2.057555 7.509878 8.469822 10 7 0 -0.507742 9.397707 15.390461 11 6 0 4.568112 6.309408 1.168439 12 6 0 5.475821 7.918191 2.150787 13 6 0 4.955348 7.170354 4.518981 14 6 0 3.553393 6.928326 5.047693 15 6 0 2.441487 8.032683 4.942343 16 6 0 1.081361 7.560699 4.600116 17 6 0 0.136006 8.437693 4.212848 18 6 0 0.376388 9.857411 4.376395 19 6 0 1.664969 10.258641 4.339110 20 6 0 2.680468 9.398548 4.454193 21 6 0 3.101095 7.551022 6.299585 22 6 0 2.320479 6.882252 7.360419 23 6 0 1.044240 5.475802 8.866500 24 6 0 1.333885 6.725479 9.339877 25 6 0 0.939467 7.282816 10.648343 26 6 0 0.403389 6.470794 11.655539 27 6 0 0.027329 7.009769 12.875249 28 6 0 0.189731 8.380492 13.107029 29 6 0 0.730855 9.201249 12.111646 30 6 0 1.101374 8.651351 10.894485 31 6 0 -0.195999 8.943292 14.369952 32 1 0 4.204392 5.657434 0.387751 33 1 0 5.989654 8.831474 2.410298 34 1 0 0.851257 6.506419 4.679767 35 1 0 -0.454223 10.488472 4.687179 36 1 0 3.741238 8.326374 6.707729 37 1 0 0.481663 4.685459 9.341294 38 1 0 0.286159 5.404482 11.497229 39 1 0 -0.385536 6.374027 13.650074 40 1 0 0.857233 10.262459 12.293518 41 1 0 1.520971 9.280573 10.118826 42 1 0 5.341392 8.145035 4.803985 43 1 0 5.601838 6.391952 4.932251 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.204130 0.000000 3 F 5.964340 5.292326 0.000000 4 O 2.854495 4.933897 4.231997 0.000000 5 H 3.745122 5.104449 4.334815 0.977917 0.000000 6 N 7.612011 7.021728 4.034534 4.815211 4.104781 7 N 5.596223 6.002667 4.018358 2.742879 1.924837 8 N 5.649545 6.195409 2.981026 2.948236 2.507542 9 N 2.566316 5.585902 5.311392 4.210929 5.164032 10 N 9.355678 11.598357 12.217512 11.763672 12.728749 11 C 6.848650 6.514661 4.475570 4.012960 3.153742 12 C 6.916664 6.800921 3.013184 4.248059 3.756281 13 C 4.689338 6.145498 2.789845 2.416797 2.489072 14 C 3.361190 4.916738 2.990701 1.376282 1.906063 15 C 3.715989 3.693171 2.420554 2.488239 2.935194 16 C 3.601103 2.338417 3.605845 2.808733 3.154512 17 C 4.698920 1.342407 3.993549 4.136323 4.378252 18 C 5.608497 2.405193 3.562429 5.051307 5.330996 19 C 5.812133 3.584105 2.341495 4.868412 5.123605 20 C 5.119544 4.061591 1.350570 3.804921 4.062286 21 C 2.868918 4.864740 3.252293 2.400295 3.206103 22 C 1.742603 5.003371 4.667246 2.913137 3.869775 23 C 1.714631 5.986731 7.055795 4.523124 5.441060 24 C 2.542987 6.107614 6.634231 4.952254 5.916329 25 C 3.989636 7.098064 7.672100 6.408796 7.374692 26 C 4.706477 8.060579 9.018464 7.374278 8.331494 27 C 6.081682 9.112482 10.053073 8.708661 9.671044 28 C 6.767405 9.314267 9.923383 9.180165 10.146020 29 C 6.299620 8.505688 8.723571 8.433631 9.385956 30 C 4.982918 7.369485 7.515846 7.048553 7.999974 31 C 8.198467 10.559819 11.175929 10.608399 11.573838 32 H 7.360601 6.779791 5.439346 4.591875 3.648233 33 H 7.421572 7.285887 2.759440 4.939694 4.600828 34 H 3.022046 2.592190 4.483358 2.429863 2.781085 35 H 6.231310 2.672178 4.491618 6.023298 6.351354 36 H 3.734842 5.608797 3.039375 3.327278 4.057636 37 H 2.446451 6.583774 8.092453 5.294199 6.157737 38 H 4.433837 8.163546 9.370946 7.229288 8.159262 39 H 6.779070 9.924392 11.073634 9.500586 10.453145 40 H 7.123300 8.915175 8.851150 9.049923 9.981613 41 H 4.918785 6.874228 6.579015 6.601324 7.521259 42 H 5.275759 6.505562 2.260648 3.352521 3.523879 43 H 4.703010 6.973786 3.833533 2.599849 2.704549 6 7 8 9 10 6 N 0.000000 7 N 2.252311 0.000000 8 N 2.186807 1.354668 0.000000 9 N 8.184103 6.621722 6.151236 0.000000 10 N 15.681134 14.238671 13.681864 7.618392 0.000000 11 C 1.354677 1.321081 2.090537 7.813719 15.413234 12 C 1.322467 2.200077 1.340690 7.195934 14.604142 13 C 3.609881 2.432702 1.452894 4.911377 12.369137 14 C 4.481141 2.871823 2.438676 3.779775 11.382597 15 C 4.926715 3.738716 3.287644 3.586620 10.941866 16 C 5.550088 4.224201 4.206879 3.991261 11.060352 17 C 6.150439 5.186682 5.149463 4.761830 11.237219 18 C 6.428441 5.862141 5.524156 5.009329 11.059054 19 C 5.680425 5.366186 4.757038 4.977208 11.295762 20 C 4.769353 4.270377 3.539576 4.481113 11.391517 21 C 5.780531 4.333620 3.761855 2.408443 9.953792 22 C 7.085782 5.394744 5.047687 1.301467 8.877383 23 C 9.194187 7.255917 7.183799 2.306864 7.768658 24 C 9.301888 7.567631 7.257865 1.376944 6.866000 25 C 10.628918 8.981065 8.587012 2.459193 5.390256 26 C 11.807162 10.040020 9.744832 3.736944 4.831834 27 C 13.040868 11.342274 10.981978 4.876445 3.509251 28 C 13.214927 11.691962 11.193969 5.074488 2.595237 29 C 12.181805 10.805305 10.209608 4.228919 3.510462 30 C 10.855473 9.431918 8.869719 2.845389 4.833229 31 C 14.573411 13.098178 12.564627 6.476474 1.159791 32 H 2.150476 2.100290 3.131221 8.565065 16.164009 33 H 2.150119 3.228136 2.129111 7.343423 14.526576 34 H 5.853163 4.201937 4.460167 4.102024 11.177003 35 H 7.467712 6.944352 6.606671 5.430418 10.758852 36 H 6.030853 4.880481 4.037369 2.570297 9.725812 37 H 10.054602 8.034040 8.076842 3.349663 7.731534 38 H 11.850380 9.953028 9.787404 4.090933 5.633239 39 H 13.950841 12.179313 11.880607 5.838995 3.490920 40 H 12.497825 11.280316 10.588994 4.861906 3.493138 41 H 10.078879 8.807522 8.150677 2.478407 5.649737 42 H 3.933203 3.307506 2.068397 4.962396 12.159566 43 H 4.154974 2.793121 2.085035 5.130897 12.479410 11 12 13 14 15 11 C 0.000000 12 C 2.092158 0.000000 13 C 3.480992 2.537418 0.000000 14 C 4.057256 3.614917 1.517758 0.000000 15 C 4.662033 4.124691 2.691160 1.570681 0.000000 16 C 5.049710 5.043639 3.894448 2.590592 1.479808 17 C 5.782870 5.747660 4.992586 3.828014 2.451823 18 C 6.360020 5.892209 5.311071 4.373048 2.813283 19 C 5.837622 4.978861 4.516244 3.893486 2.433466 20 C 4.888983 3.912944 3.184985 2.686306 1.470031 21 C 5.479270 4.794441 2.598791 1.469543 1.584042 22 C 6.612157 6.178156 3.885783 2.621240 2.680527 23 C 8.507215 8.408625 6.088447 4.794680 4.887632 24 C 8.798053 8.382196 6.045986 4.836342 4.719520 25 C 10.197213 9.653531 7.328644 6.190763 5.947840 26 C 11.284955 10.870364 8.493537 7.334540 7.187513 27 C 12.576113 12.063390 9.702493 8.585475 8.354969 28 C 12.883693 12.173566 9.895964 8.853017 8.476643 29 C 11.951613 11.107639 8.922973 7.939291 7.462622 30 C 10.587679 9.804365 7.595626 6.570098 6.132427 31 C 14.279847 13.510306 11.257056 10.248050 9.831854 32 H 1.080203 3.136216 4.463174 4.873811 5.430833 33 H 3.150208 1.079563 2.876744 4.063643 4.431570 34 H 5.116957 5.456686 4.160555 2.759513 2.219742 35 H 7.420913 6.942985 6.348358 5.372671 3.805409 36 H 5.952781 4.892965 2.757003 2.178426 2.211831 37 H 9.280724 9.332500 7.031590 5.735938 5.864775 38 H 11.217750 10.982135 8.579952 7.388737 7.383726 39 H 13.428850 12.998982 10.608300 9.477519 9.304181 40 H 12.375969 11.388676 9.316603 8.419483 7.843567 41 H 9.910717 8.999254 6.899728 5.948126 5.403755 42 H 4.145440 2.666268 1.086398 2.176399 2.905377 43 H 3.904060 3.175189 1.093001 2.120648 3.560887 16 17 18 19 20 16 C 0.000000 17 C 1.346399 0.000000 18 C 2.412866 1.449183 0.000000 19 C 2.772654 2.381075 1.350117 0.000000 20 C 2.440518 2.730526 2.350615 1.335755 0.000000 21 C 2.639624 3.732614 4.054888 3.638285 2.644949 22 C 3.100802 4.135036 4.640631 4.577990 3.861022 23 C 4.748705 5.590542 6.309165 6.614991 6.126470 24 C 4.819408 5.536517 5.946591 6.131926 5.729616 25 C 6.056270 6.587480 6.803156 7.013438 6.773102 26 C 7.171229 7.702846 8.028439 8.334836 8.100383 27 C 8.360163 8.779976 8.970029 9.279154 9.146562 28 C 8.592708 8.894528 8.856642 9.087363 9.061555 29 C 7.696580 7.957882 7.771120 7.899555 7.904209 30 C 6.388193 6.754396 6.668259 6.773032 6.673021 31 C 9.949518 10.175098 10.051588 10.286454 10.334583 32 H 5.578510 6.238027 6.942817 6.575182 5.731861 33 H 5.522818 6.137544 6.035465 4.945707 3.930623 34 H 1.082034 2.111733 3.398041 3.854522 3.429476 35 H 3.307181 2.186105 1.088457 2.159849 3.326935 36 H 3.478971 4.385718 4.370516 3.695254 2.711682 37 H 5.577223 6.363938 7.170104 7.581716 7.136646 38 H 7.269924 7.892093 8.398988 8.758005 8.443320 39 H 9.244551 9.674294 9.935573 10.295088 10.154425 40 H 8.157094 8.315478 7.942047 7.995315 8.094785 41 H 5.797188 6.124472 5.883734 5.863657 5.783289 42 H 4.304751 5.247012 5.269377 4.266090 2.962122 43 H 4.680919 5.880299 6.294737 5.549958 4.219309 21 22 23 24 25 21 C 0.000000 22 C 1.477153 0.000000 23 C 3.889246 2.423874 0.000000 24 C 3.612191 2.217251 1.367359 0.000000 25 C 4.863770 3.588605 2.539929 1.475897 0.000000 26 C 6.093500 4.721502 3.029758 2.508580 1.400429 27 C 7.278760 5.973956 4.411035 3.779784 2.421913 28 C 7.450191 6.309385 5.210518 4.270784 2.795020 29 C 6.490096 5.520762 4.950570 3.765075 2.421810 30 C 5.130567 4.135886 3.768302 2.485931 1.399889 31 C 8.828367 7.727490 6.621907 5.706215 4.230465 32 H 6.304977 7.325805 9.050345 9.461559 10.889507 33 H 5.010977 6.462663 8.797738 8.609906 9.786119 34 H 2.962562 3.079895 4.316033 4.690153 6.019507 35 H 4.885565 5.277310 6.696190 6.245402 6.910432 36 H 1.085143 2.128391 4.478822 3.909785 4.946450 37 H 4.932024 3.482960 1.080076 2.210874 2.943505 38 H 6.288640 4.841019 2.738706 2.738052 2.162304 39 H 8.220194 6.865899 5.072834 4.653786 3.404691 40 H 6.950830 6.156489 5.889950 4.632647 3.404650 41 H 4.480485 3.741653 4.033841 2.677736 2.146991 42 H 2.758370 4.154021 6.488016 6.216878 7.367285 43 H 3.076810 4.111412 6.090102 6.144414 7.430010 26 27 28 29 30 26 C 0.000000 27 C 1.385499 0.000000 28 C 2.408199 1.399635 0.000000 29 C 2.787589 2.425000 1.399015 0.000000 30 C 2.412719 2.787793 2.408279 1.386057 0.000000 31 C 3.720289 2.454083 1.435446 2.454699 3.721193 32 H 11.919405 13.236853 13.612957 12.730822 11.357101 33 H 11.056837 12.181262 12.176311 11.041189 9.793322 34 H 6.990225 8.252160 8.658436 7.906291 6.579211 35 H 8.089207 8.909419 8.703570 7.627848 6.657743 36 H 6.250218 7.318803 7.318960 6.247410 4.960183 37 H 2.923915 4.254136 5.283867 5.303707 4.304038 38 H 1.084356 2.131403 3.384877 3.871783 3.401476 39 H 2.147077 1.083965 2.156788 3.406798 3.871741 40 H 3.871655 3.406926 2.156191 1.084074 2.147689 41 H 3.391951 3.871096 3.392890 2.145205 1.083341 42 H 8.609921 9.730026 9.774231 8.704858 7.438300 43 H 8.498981 9.723583 10.003609 9.119339 7.804313 31 32 33 34 35 31 C 0.000000 32 H 15.022059 0.000000 33 H 13.465071 4.165620 0.000000 34 H 10.046630 5.512322 6.079432 0.000000 35 H 9.808688 7.970364 7.032309 4.190594 0.000000 36 H 8.636671 6.876036 4.876312 3.972008 5.134119 37 H 6.623878 9.745224 9.775793 5.018200 7.497441 38 H 4.583469 11.782914 11.262613 6.929025 8.530645 39 H 2.674934 14.052408 13.153504 9.056135 9.862397 40 H 2.676019 13.196857 11.227979 8.489822 7.721878 41 H 4.597153 10.724818 8.921448 6.142297 5.904507 42 H 11.081861 5.194617 2.573166 4.781401 6.252559 43 H 11.366373 4.810910 3.530145 4.758662 7.315559 36 37 38 39 40 36 H 0.000000 37 H 5.551284 0.000000 38 H 6.588955 2.281068 0.000000 39 H 8.308915 4.708384 2.454777 0.000000 40 H 6.577762 6.321361 4.955820 4.301701 0.000000 41 H 4.180391 4.774913 4.295211 4.955047 2.476678 42 H 2.493515 7.494852 8.824145 10.685853 8.982443 43 H 3.218096 6.969072 8.504732 10.575887 9.574986 41 42 43 41 H 0.000000 42 H 6.643238 0.000000 43 H 7.204039 1.776959 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3249922 0.0642613 0.0618947 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.0088153163 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2862.9746942353 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ 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-94797.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= 36561243. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 3197. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 1226 241. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 3197. Iteration 1 A^-1*A deviation from orthogonality is 2.15D-15 for 1200 249. Error on total polarization charges = 0.00838 SCF Done: E(RwB97XD) = -1754.31092692 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 0.000001622 -0.000000270 0.000000110 2 9 -0.000000182 -0.000002427 -0.000000146 3 9 -0.000001403 0.000001047 -0.000000063 4 8 0.000001422 0.000000477 0.000000138 5 1 0.000001624 0.000000655 0.000000181 6 7 0.000000407 0.000001767 0.000000162 7 7 0.000001150 0.000001338 0.000000194 8 7 0.000000584 0.000001691 0.000000136 9 7 0.000000009 0.000000030 0.000000029 10 7 -0.000001609 -0.000001417 -0.000000253 11 6 0.000001162 0.000001404 0.000000135 12 6 -0.000000072 0.000002114 0.000000094 13 6 0.000000384 0.000001780 0.000000164 14 6 0.000000649 0.000001101 0.000000089 15 6 -0.000000283 -0.000000105 -0.000000043 16 6 0.000000130 -0.000000858 -0.000000088 17 6 -0.000000455 -0.000001610 -0.000000130 18 6 -0.000001501 -0.000001321 -0.000000181 19 6 -0.000001781 -0.000000498 -0.000000131 20 6 -0.000001050 0.000000246 -0.000000088 21 6 -0.000000045 0.000000635 0.000000068 22 6 0.000000518 0.000000089 0.000000001 23 6 0.000001376 -0.000000698 0.000000085 24 6 0.000000491 -0.000000445 0.000000019 25 6 0.000000053 -0.000000661 -0.000000033 26 6 0.000000589 -0.000000988 -0.000000012 27 6 0.000000143 -0.000001293 -0.000000095 28 6 -0.000000800 -0.000001052 -0.000000171 29 6 -0.000001307 -0.000000662 -0.000000242 30 6 -0.000000910 -0.000000508 -0.000000112 31 6 -0.000001328 -0.000001166 -0.000000000 32 1 0.000001622 0.000001071 0.000000206 33 1 -0.000000653 0.000002397 0.000000092 34 1 0.000000859 -0.000001018 -0.000000013 35 1 -0.000001918 -0.000001959 -0.000000231 36 1 -0.000000519 0.000001094 0.000000013 37 1 0.000001930 -0.000001036 0.000000084 38 1 0.000001340 -0.000001045 0.000000046 39 1 0.000000559 -0.000001415 -0.000000026 40 1 -0.000002103 -0.000000604 -0.000000194 41 1 -0.000001324 -0.000000278 -0.000000107 42 1 -0.000000288 0.000002095 0.000000105 43 1 0.000000907 0.000002302 0.000000207 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002427 RMS 0.000000964 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 0.000000036 Search for a local minimum. Step number 198 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 198 DE= -1.09D-11 DEPred=-7.41D-12 R= 1.47D+00 Trust test= 1.47D+00 RLast= 2.67D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 0 0 -1 -1 0 -1 0 0 0 -1 -1 0 -1 0 ITU= -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 0 ITU= 0 0 -1 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 ITU= -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 ITU= -1 0 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 0 0 0 -1 -1 0 Eigenvalues --- 0.00221 0.00268 0.00364 0.00982 0.01164 Eigenvalues --- 0.01276 0.01558 0.01590 0.01688 0.01818 Eigenvalues --- 0.01867 0.01975 0.01990 0.02057 0.02102 Eigenvalues --- 0.02117 0.02144 0.02158 0.02165 0.02198 Eigenvalues --- 0.02212 0.02226 0.02257 0.02274 0.02391 Eigenvalues --- 0.02466 0.02530 0.02553 0.02601 0.02808 Eigenvalues --- 0.03241 0.03550 0.05079 0.05411 0.05500 Eigenvalues --- 0.05827 0.06322 0.06630 0.07126 0.07309 Eigenvalues --- 0.07927 0.08263 0.09242 0.10426 0.12347 Eigenvalues --- 0.13162 0.15153 0.15855 0.15914 0.15969 Eigenvalues --- 0.15994 0.16002 0.16010 0.16038 0.16131 Eigenvalues --- 0.16734 0.17801 0.19288 0.20636 0.20838 Eigenvalues --- 0.22017 0.22683 0.22863 0.22987 0.23846 Eigenvalues --- 0.24036 0.24290 0.24661 0.24779 0.25018 Eigenvalues --- 0.25125 0.25535 0.25858 0.26033 0.28261 Eigenvalues --- 0.29539 0.30095 0.30459 0.30981 0.32474 Eigenvalues --- 0.33237 0.34041 0.34414 0.34843 0.35014 Eigenvalues --- 0.35158 0.35204 0.35291 0.35391 0.35418 Eigenvalues --- 0.35447 0.35474 0.35625 0.35705 0.35792 Eigenvalues --- 0.36005 0.36223 0.36906 0.40672 0.42211 Eigenvalues --- 0.42425 0.42616 0.44231 0.45842 0.46643 Eigenvalues --- 0.46832 0.47933 0.48364 0.49100 0.50498 Eigenvalues --- 0.51287 0.51421 0.52036 0.52742 0.53523 Eigenvalues --- 0.55032 0.56215 0.56862 0.58200 0.61259 Eigenvalues --- 0.64732 0.68179 1.28582 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 198 197 196 195 194 193 192 191 190 189 RFO step: Lambda=-2.40049454D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.21486833D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002295 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29304 -0.00000 0.00000 0.00000 0.00000 3.29304 R2 3.24018 0.00000 0.00000 -0.00000 -0.00000 3.24018 R3 2.53678 0.00000 0.00000 -0.00000 -0.00000 2.53678 R4 2.55221 -0.00000 0.00000 -0.00000 -0.00000 2.55221 R5 1.84800 -0.00000 0.00000 -0.00000 -0.00000 1.84800 R6 2.60080 0.00000 0.00000 0.00000 0.00000 2.60080 R7 2.55997 -0.00000 0.00000 0.00000 0.00000 2.55997 R8 2.49910 -0.00000 0.00000 0.00000 0.00000 2.49910 R9 2.55995 0.00000 0.00000 -0.00000 -0.00000 2.55995 R10 2.49648 0.00000 0.00000 -0.00000 -0.00000 2.49648 R11 2.53354 0.00000 0.00000 -0.00000 -0.00000 2.53354 R12 2.74557 0.00000 0.00000 0.00000 0.00000 2.74557 R13 2.45942 0.00000 0.00000 0.00000 0.00000 2.45942 R14 2.60205 0.00000 0.00000 0.00000 0.00000 2.60205 R15 2.19169 -0.00000 0.00000 -0.00000 -0.00000 2.19169 R16 2.04129 -0.00000 0.00000 -0.00000 -0.00000 2.04129 R17 2.04008 -0.00000 0.00000 0.00000 0.00000 2.04008 R18 2.86815 -0.00000 0.00000 -0.00000 -0.00000 2.86815 R19 2.05300 -0.00000 0.00000 0.00000 0.00000 2.05300 R20 2.06547 -0.00000 0.00000 0.00000 0.00000 2.06547 R21 2.96816 0.00000 0.00000 -0.00000 -0.00000 2.96815 R22 2.77703 0.00000 0.00000 0.00000 0.00000 2.77704 R23 2.79643 -0.00000 0.00000 0.00000 0.00000 2.79643 R24 2.77796 0.00000 0.00000 0.00000 0.00000 2.77796 R25 2.99340 -0.00000 0.00000 0.00000 0.00000 2.99340 R26 2.54433 -0.00000 0.00000 -0.00000 -0.00000 2.54432 R27 2.04475 -0.00000 0.00000 0.00000 0.00000 2.04475 R28 2.73856 0.00000 0.00000 0.00000 0.00000 2.73856 R29 2.55135 -0.00000 0.00000 -0.00000 -0.00000 2.55135 R30 2.05689 -0.00000 0.00000 -0.00000 -0.00000 2.05689 R31 2.52421 0.00000 0.00000 -0.00000 -0.00000 2.52421 R32 2.79142 -0.00000 0.00000 0.00000 0.00000 2.79142 R33 2.05062 -0.00000 0.00000 -0.00000 -0.00000 2.05062 R34 2.58393 0.00000 0.00000 -0.00000 -0.00000 2.58393 R35 2.04105 -0.00000 0.00000 -0.00000 -0.00000 2.04105 R36 2.78904 -0.00000 0.00000 -0.00000 -0.00000 2.78904 R37 2.64643 0.00000 0.00000 -0.00000 -0.00000 2.64643 R38 2.64541 0.00000 0.00000 -0.00000 -0.00000 2.64541 R39 2.61821 -0.00000 0.00000 0.00000 0.00000 2.61821 R40 2.04914 -0.00000 0.00000 -0.00000 -0.00000 2.04914 R41 2.64493 0.00000 0.00000 0.00000 0.00000 2.64493 R42 2.04840 0.00000 0.00000 0.00000 0.00000 2.04840 R43 2.64376 0.00000 0.00000 0.00000 0.00000 2.64376 R44 2.71260 0.00000 0.00000 0.00000 0.00000 2.71260 R45 2.61927 -0.00000 0.00000 0.00000 0.00000 2.61927 R46 2.04860 0.00000 0.00000 -0.00000 -0.00000 2.04860 R47 2.04722 -0.00000 0.00000 0.00000 0.00000 2.04722 A1 1.55382 0.00000 0.00000 -0.00000 -0.00000 1.55382 A2 1.86579 -0.00000 0.00000 -0.00000 -0.00000 1.86579 A3 1.79398 0.00000 0.00000 -0.00000 -0.00000 1.79398 A4 1.79334 -0.00000 0.00000 -0.00000 -0.00000 1.79334 A5 1.90975 0.00000 0.00000 0.00000 0.00000 1.90975 A6 2.09552 -0.00000 0.00000 0.00000 0.00000 2.09552 A7 2.27767 -0.00000 0.00000 -0.00000 -0.00000 2.27767 A8 1.94989 -0.00000 0.00000 -0.00000 -0.00000 1.94989 A9 2.00092 0.00000 0.00000 0.00000 0.00000 2.00092 A10 2.15845 0.00000 0.00000 -0.00000 -0.00000 2.15845 A11 2.12382 -0.00000 0.00000 -0.00000 -0.00000 2.12382 A12 1.92676 -0.00000 0.00000 0.00000 0.00000 1.92676 A13 2.21229 0.00000 0.00000 0.00000 0.00000 2.21229 A14 2.14413 0.00000 0.00000 -0.00000 -0.00000 2.14413 A15 1.92572 0.00000 0.00000 0.00000 0.00000 1.92572 A16 1.88882 -0.00000 0.00000 -0.00000 -0.00000 1.88882 A17 1.90501 -0.00000 0.00000 0.00000 0.00000 1.90501 A18 1.96050 0.00000 0.00000 -0.00000 -0.00000 1.96050 A19 1.87661 -0.00000 0.00000 0.00000 0.00000 1.87661 A20 1.90664 0.00000 0.00000 -0.00000 -0.00000 1.90664 A21 1.97503 -0.00000 0.00000 0.00000 0.00000 1.97503 A22 2.00789 -0.00000 0.00000 0.00000 0.00000 2.00789 A23 2.00664 -0.00000 0.00000 0.00000 0.00000 2.00664 A24 2.11579 0.00000 0.00000 -0.00000 -0.00000 2.11579 A25 2.11004 0.00000 0.00000 -0.00000 -0.00000 2.11003 A26 2.02853 0.00000 0.00000 0.00000 0.00000 2.02853 A27 2.16575 -0.00000 0.00000 0.00000 0.00000 2.16576 A28 1.94870 0.00000 0.00000 -0.00000 -0.00000 1.94870 A29 2.07590 -0.00000 0.00000 -0.00000 -0.00000 2.07590 A30 2.09365 -0.00000 0.00000 0.00000 0.00000 2.09365 A31 2.09916 0.00000 0.00000 -0.00000 -0.00000 2.09916 A32 2.08197 -0.00000 0.00000 -0.00000 -0.00000 2.08197 A33 2.10193 -0.00000 0.00000 0.00000 0.00000 2.10193 A34 2.10913 0.00000 0.00000 0.00000 0.00000 2.10913 A35 2.07591 -0.00000 0.00000 -0.00000 -0.00000 2.07591 A36 2.08196 -0.00000 0.00000 -0.00000 -0.00000 2.08196 A37 2.03346 -0.00000 0.00000 -0.00000 -0.00000 2.03346 A38 2.06421 0.00000 0.00000 0.00000 0.00000 2.06421 A39 2.16991 0.00000 0.00000 0.00000 0.00000 2.16992 A40 2.13159 0.00000 0.00000 0.00000 0.00000 2.13159 A41 2.06231 0.00000 0.00000 0.00000 0.00000 2.06231 A42 2.11704 0.00000 0.00000 0.00000 0.00000 2.11704 A43 2.09820 -0.00000 0.00000 -0.00000 -0.00000 2.09820 A44 2.19272 -0.00000 0.00000 -0.00000 -0.00000 2.19272 A45 2.02819 0.00000 0.00000 0.00000 0.00000 2.02819 A46 2.13288 -0.00000 0.00000 -0.00000 -0.00000 2.13287 A47 1.92906 0.00000 0.00000 0.00000 0.00000 1.92906 A48 1.94456 0.00000 0.00000 0.00000 0.00000 1.94456 A49 1.99223 -0.00000 0.00000 0.00000 0.00000 1.99223 A50 2.19576 -0.00000 0.00000 -0.00000 -0.00000 2.19576 A51 2.09509 0.00000 0.00000 0.00000 0.00000 2.09509 A52 1.93201 -0.00000 0.00000 0.00000 0.00000 1.93201 A53 2.10273 0.00000 0.00000 0.00000 0.00000 2.10273 A54 2.24839 0.00000 0.00000 -0.00000 -0.00000 2.24839 A55 1.99678 0.00000 0.00000 -0.00000 -0.00000 1.99678 A56 2.07776 0.00000 0.00000 0.00000 0.00000 2.07776 A57 2.20861 -0.00000 0.00000 -0.00000 -0.00000 2.20861 A58 2.11876 -0.00000 0.00000 -0.00000 -0.00000 2.11876 A59 2.08765 -0.00000 0.00000 -0.00000 -0.00000 2.08764 A60 2.07678 0.00000 0.00000 0.00000 0.00000 2.07678 A61 2.10771 0.00000 0.00000 -0.00000 -0.00000 2.10771 A62 2.10200 -0.00000 0.00000 -0.00000 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-2.58444 D41 2.44868 0.00000 0.00000 0.00001 0.00001 2.44869 D42 -0.10131 -0.00000 0.00000 0.00000 0.00000 -0.10130 D43 0.07857 0.00000 0.00000 -0.00001 -0.00001 0.07857 D44 2.67211 0.00000 0.00000 -0.00000 -0.00000 2.67211 D45 -2.39380 0.00000 0.00000 -0.00000 -0.00000 -2.39381 D46 0.19973 0.00000 0.00000 0.00000 0.00000 0.19973 D47 -2.89633 -0.00000 0.00000 -0.00002 -0.00002 -2.89634 D48 0.26216 -0.00000 0.00000 -0.00001 -0.00001 0.26215 D49 -0.27479 -0.00000 0.00000 -0.00001 -0.00001 -0.27480 D50 2.88370 -0.00000 0.00000 -0.00001 -0.00001 2.88369 D51 2.28131 -0.00000 0.00000 -0.00002 -0.00002 2.28129 D52 -0.84339 -0.00000 0.00000 -0.00001 -0.00001 -0.84340 D53 0.05889 0.00000 0.00000 0.00002 0.00002 0.05891 D54 3.08811 0.00000 0.00000 0.00002 0.00002 3.08813 D55 -2.51433 0.00000 0.00000 0.00002 0.00002 -2.51432 D56 0.51489 0.00000 0.00000 0.00001 0.00001 0.51491 D57 1.21944 0.00000 0.00000 0.00002 0.00002 1.21947 D58 -2.03451 0.00000 0.00000 0.00002 0.00002 -2.03449 D59 -0.22433 0.00000 0.00000 0.00001 0.00001 -0.22433 D60 -2.56578 0.00000 0.00000 0.00001 0.00001 -2.56577 D61 2.28271 -0.00000 0.00000 -0.00000 -0.00000 2.28270 D62 -0.05874 -0.00000 0.00000 -0.00000 -0.00000 -0.05874 D63 3.13203 0.00000 0.00000 0.00000 0.00000 3.13203 D64 -0.20394 -0.00000 0.00000 0.00000 0.00000 -0.20393 D65 -0.02665 0.00000 0.00000 0.00000 0.00000 -0.02665 D66 2.92057 -0.00000 0.00000 0.00000 0.00000 2.92057 D67 -2.83769 -0.00000 0.00000 0.00000 0.00000 -2.83768 D68 0.48449 0.00000 0.00000 0.00001 0.00001 0.48450 D69 0.49456 0.00000 0.00000 0.00000 0.00000 0.49456 D70 -2.46645 0.00000 0.00000 0.00000 0.00000 -2.46644 D71 -0.25981 -0.00000 0.00000 -0.00000 -0.00000 -0.25982 D72 2.68904 -0.00000 0.00000 -0.00000 -0.00000 2.68904 D73 2.77082 0.00000 0.00000 -0.00001 -0.00001 2.77081 D74 -0.25482 -0.00000 0.00000 -0.00001 -0.00001 -0.25483 D75 -0.06911 0.00000 0.00000 0.00002 0.00002 -0.06910 D76 3.05655 0.00000 0.00000 0.00002 0.00002 3.05657 D77 1.26326 0.00000 0.00000 0.00001 0.00001 1.26328 D78 -1.89426 0.00000 0.00000 0.00001 0.00001 -1.89424 D79 -2.68464 0.00000 0.00000 0.00001 0.00001 -2.68462 D80 0.44103 0.00000 0.00000 0.00001 0.00001 0.44104 D81 0.00825 -0.00000 0.00000 -0.00000 -0.00000 0.00825 D82 3.13969 -0.00000 0.00000 -0.00000 -0.00000 3.13969 D83 -3.12139 0.00000 0.00000 0.00000 0.00000 -3.12139 D84 0.01005 -0.00000 0.00000 -0.00000 -0.00000 0.01005 D85 -2.95311 0.00000 0.00000 0.00001 0.00001 -2.95311 D86 0.18895 0.00000 0.00000 0.00001 0.00001 0.18895 D87 0.19906 0.00000 0.00000 0.00001 0.00001 0.19906 D88 -2.94207 0.00000 0.00000 0.00001 0.00001 -2.94206 D89 -3.13229 0.00000 0.00000 0.00000 0.00000 -3.13228 D90 0.02182 0.00000 0.00000 0.00000 0.00000 0.02182 D91 0.00885 0.00000 0.00000 0.00000 0.00000 0.00885 D92 -3.12023 0.00000 0.00000 0.00000 0.00000 -3.12023 D93 3.13425 -0.00000 0.00000 -0.00000 -0.00000 3.13425 D94 -0.00632 -0.00000 0.00000 -0.00000 -0.00000 -0.00632 D95 -0.00689 -0.00000 0.00000 -0.00000 -0.00000 -0.00689 D96 3.13573 0.00000 0.00000 -0.00000 -0.00000 3.13573 D97 -0.00478 0.00000 0.00000 -0.00000 -0.00000 -0.00478 D98 -3.14010 -0.00000 0.00000 -0.00000 -0.00000 -3.14010 D99 3.12451 0.00000 0.00000 -0.00000 -0.00000 3.12451 D100 -0.01082 0.00000 0.00000 -0.00000 -0.00000 -0.01082 D101 -0.00135 -0.00000 0.00000 -0.00000 -0.00000 -0.00135 D102 -3.13954 -0.00000 0.00000 -0.00000 -0.00000 -3.13954 D103 3.13399 -0.00000 0.00000 -0.00000 -0.00000 3.13399 D104 -0.00420 -0.00000 0.00000 -0.00000 -0.00000 -0.00420 D105 0.00328 0.00000 0.00000 0.00000 0.00000 0.00328 D106 -3.14003 -0.00000 0.00000 0.00000 0.00000 -3.14003 D107 3.14146 0.00000 0.00000 0.00000 0.00000 3.14146 D108 -0.00185 0.00000 0.00000 0.00000 0.00000 -0.00185 D109 0.00090 0.00000 0.00000 0.00000 0.00000 0.00090 D110 3.14146 -0.00000 0.00000 -0.00000 -0.00000 3.14146 D111 -3.13897 0.00000 0.00000 0.00000 0.00000 -3.13897 D112 0.00159 -0.00000 0.00000 0.00000 0.00000 0.00159 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000153 0.000006 NO RMS Displacement 0.000023 0.000004 NO Predicted change in Energy=-1.113282D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.698686 5.255591 7.297046 2 9 0 -1.098357 8.020905 3.889328 3 9 0 3.916399 9.708267 4.006318 4 8 0 3.114787 5.639108 4.848432 5 1 0 3.293410 5.419490 3.912385 6 7 0 5.245563 7.458525 0.932333 7 7 0 4.379138 6.034012 2.446591 8 7 0 4.970314 7.082079 3.068837 9 7 0 2.057561 7.509875 8.469818 10 7 0 -0.507778 9.397720 15.390438 11 6 0 4.568104 6.309412 1.168428 12 6 0 5.475837 7.918179 2.150779 13 6 0 4.955349 7.170350 4.518970 14 6 0 3.553396 6.928322 5.047687 15 6 0 2.441493 8.032680 4.942345 16 6 0 1.081360 7.560703 4.600133 17 6 0 0.136001 8.437704 4.212890 18 6 0 0.376391 9.857420 4.376450 19 6 0 1.664973 10.258642 4.339143 20 6 0 2.680472 9.398546 4.454196 21 6 0 3.101106 7.551016 6.299584 22 6 0 2.320491 6.882246 7.360418 23 6 0 1.044259 5.475794 8.866503 24 6 0 1.333894 6.725475 9.339875 25 6 0 0.939468 7.282815 10.648337 26 6 0 0.403399 6.470794 11.655537 27 6 0 0.027330 7.009772 12.875243 28 6 0 0.189714 8.380499 13.107015 29 6 0 0.730830 9.201256 12.111627 30 6 0 1.101357 8.651354 10.894470 31 6 0 -0.196027 8.943302 14.369933 32 1 0 4.204376 5.657444 0.387738 33 1 0 5.989685 8.831453 2.410291 34 1 0 0.851256 6.506423 4.679776 35 1 0 -0.454210 10.488480 4.687260 36 1 0 3.741253 8.326365 6.707727 37 1 0 0.481686 4.685449 9.341299 38 1 0 0.286184 5.404478 11.497235 39 1 0 -0.385528 6.374029 13.650072 40 1 0 0.857193 10.262469 12.293492 41 1 0 1.520947 9.280576 10.118808 42 1 0 5.341393 8.145031 4.803974 43 1 0 5.601840 6.391948 4.932239 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.204128 0.000000 3 F 5.964349 5.292320 0.000000 4 O 2.854494 4.933905 4.231996 0.000000 5 H 3.745122 5.104460 4.334806 0.977917 0.000000 6 N 7.612019 7.021782 4.034526 4.815217 4.104787 7 N 5.596220 6.002682 4.018337 2.742877 1.924837 8 N 5.649545 6.195431 2.981018 2.948237 2.507545 9 N 2.566316 5.585863 5.311407 4.210930 5.164032 10 N 9.355678 11.598273 12.217527 11.763674 12.728749 11 C 6.848654 6.514698 4.475551 4.012963 3.153745 12 C 6.916669 6.800966 3.013186 4.248065 3.756287 13 C 4.689334 6.145506 2.789848 2.416798 2.489075 14 C 3.361189 4.916741 2.990705 1.376282 1.906063 15 C 3.715993 3.693172 2.420555 2.488238 2.935190 16 C 3.601107 2.338417 3.605841 2.808737 3.154514 17 C 4.698919 1.342407 3.993546 4.136329 4.378259 18 C 5.608491 2.405194 3.562428 5.051310 5.331002 19 C 5.812130 3.584104 2.341495 4.868412 5.123605 20 C 5.119549 4.061591 1.350569 3.804921 4.062283 21 C 2.868917 4.864733 3.252307 2.400296 3.206104 22 C 1.742603 5.003352 4.667259 2.913138 3.869775 23 C 1.714631 5.986707 7.055807 4.523124 5.441060 24 C 2.542987 6.107573 6.634245 4.952255 5.916329 25 C 3.989636 7.098007 7.672115 6.408797 7.374691 26 C 4.706477 8.060529 9.018478 7.374280 8.331495 27 C 6.081683 9.112422 10.053088 8.708663 9.671045 28 C 6.767405 9.314192 9.923398 9.180167 10.146019 29 C 6.299619 8.505607 8.723586 8.433632 9.385955 30 C 4.982918 7.369411 7.515861 7.048554 7.999972 31 C 8.198467 10.559739 11.175944 10.608400 11.573838 32 H 7.360605 6.779828 5.439322 4.591877 3.648235 33 H 7.421579 7.285938 2.759460 4.939700 4.600835 34 H 3.022056 2.592191 4.483353 2.429867 2.781084 35 H 6.231298 2.672181 4.491618 6.023298 6.351358 36 H 3.734840 5.608788 3.039398 3.327279 4.057637 37 H 2.446451 6.583752 8.092464 5.294199 6.157736 38 H 4.433838 8.163509 9.370960 7.229290 8.159264 39 H 6.779070 9.924336 11.073649 9.500588 10.453147 40 H 7.123300 8.915086 8.851165 9.049923 9.981610 41 H 4.918784 6.874151 6.579030 6.601324 7.521256 42 H 5.275755 6.505565 2.260657 3.352522 3.523881 43 H 4.703002 6.973795 3.833538 2.599851 2.704557 6 7 8 9 10 6 N 0.000000 7 N 2.252311 0.000000 8 N 2.186807 1.354668 0.000000 9 N 8.184112 6.621719 6.151238 0.000000 10 N 15.681142 14.238668 13.681868 7.618392 0.000000 11 C 1.354677 1.321081 2.090537 7.813721 15.413235 12 C 1.322467 2.200077 1.340690 7.195942 14.604152 13 C 3.609881 2.432702 1.452894 4.911379 12.369145 14 C 4.481148 2.871819 2.438677 3.779776 11.382599 15 C 4.926729 3.738707 3.287645 3.586614 10.941855 16 C 5.550116 4.224201 4.206888 3.991243 11.060320 17 C 6.150486 5.186691 5.149481 4.761795 11.237155 18 C 6.428489 5.862149 5.524173 5.009288 11.058979 19 C 5.680461 5.366186 4.757048 4.977181 11.295715 20 C 4.769371 4.270368 3.539579 4.481107 11.391502 21 C 5.780539 4.333616 3.761856 2.408443 9.953793 22 C 7.085791 5.394741 5.047689 1.301468 8.877383 23 C 9.194196 7.255915 7.183800 2.306864 7.768658 24 C 9.301897 7.567629 7.257867 1.376944 6.866000 25 C 10.628926 8.981063 8.587015 2.459193 5.390256 26 C 11.807171 10.040019 9.744834 3.736943 4.831835 27 C 13.040876 11.342272 10.981981 4.876445 3.509251 28 C 13.214936 11.691959 11.193973 5.074488 2.595237 29 C 12.181812 10.805301 10.209612 4.228919 3.510462 30 C 10.855481 9.431914 8.869723 2.845389 4.833229 31 C 14.573419 13.098175 12.564632 6.476474 1.159791 32 H 2.150476 2.100290 3.131220 8.565065 16.164005 33 H 2.150119 3.228136 2.129111 7.343435 14.526593 34 H 5.853184 4.201933 4.460173 4.102013 11.176979 35 H 7.467765 6.944360 6.606687 5.430362 10.758748 36 H 6.030860 4.880478 4.037370 2.570300 9.725818 37 H 10.054610 8.034038 8.076843 3.349663 7.731534 38 H 11.850389 9.953027 9.787405 4.090932 5.633239 39 H 13.950850 12.179312 11.880610 5.838995 3.490920 40 H 12.497833 11.280311 10.588998 4.861907 3.493138 41 H 10.078887 8.807517 8.150681 2.478408 5.649737 42 H 3.933202 3.307506 2.068397 4.962398 12.159575 43 H 4.154970 2.793129 2.085036 5.130900 12.479424 11 12 13 14 15 11 C 0.000000 12 C 2.092157 0.000000 13 C 3.480992 2.537418 0.000000 14 C 4.057257 3.614924 1.517758 0.000000 15 C 4.662036 4.124706 2.691158 1.570679 0.000000 16 C 5.049724 5.043665 3.894451 2.590593 1.479809 17 C 5.782898 5.747700 4.992592 3.828016 2.451824 18 C 6.360049 5.892251 5.311074 4.373046 2.813283 19 C 5.837638 4.978894 4.516244 3.893483 2.433464 20 C 4.888985 3.912964 3.184984 2.686305 1.470031 21 C 5.479272 4.794449 2.598789 1.469544 1.584042 22 C 6.612159 6.178164 3.885782 2.621241 2.680526 23 C 8.507218 8.408631 6.088446 4.794680 4.887632 24 C 8.798055 8.382204 6.045988 4.836343 4.719516 25 C 10.197215 9.653540 7.328648 6.190764 5.947833 26 C 11.284958 10.870372 8.493539 7.334541 7.187508 27 C 12.576115 12.063398 9.702497 8.585477 8.354963 28 C 12.883693 12.173576 9.895971 8.853018 8.476634 29 C 11.951613 11.107650 8.922980 7.939292 7.462610 30 C 10.587678 9.804375 7.595632 6.570100 6.132415 31 C 14.279848 13.510316 11.257064 10.248052 9.831844 32 H 1.080203 3.136216 4.463174 4.873811 5.430833 33 H 3.150208 1.079563 2.876742 4.063653 4.431592 34 H 5.116966 5.456706 4.160557 2.759514 2.219743 35 H 7.420945 6.943028 6.348357 5.372666 3.805407 36 H 5.952782 4.892972 2.757001 2.178427 2.211832 37 H 9.280727 9.332506 7.031589 5.735938 5.864776 38 H 11.217754 10.982142 8.579952 7.388738 7.383724 39 H 13.428853 12.998990 10.608304 9.477520 9.304175 40 H 12.375967 11.388687 9.316612 8.419485 7.843553 41 H 9.910716 8.999265 6.899735 5.948127 5.403741 42 H 4.145439 2.666267 1.086398 2.176399 2.905373 43 H 3.904062 3.175182 1.093001 2.120648 3.560884 16 17 18 19 20 16 C 0.000000 17 C 1.346399 0.000000 18 C 2.412866 1.449184 0.000000 19 C 2.772652 2.381074 1.350117 0.000000 20 C 2.440517 2.730527 2.350616 1.335754 0.000000 21 C 2.639622 3.732607 4.054876 3.638276 2.644950 22 C 3.100795 4.135018 4.640609 4.577976 3.861021 23 C 4.748699 5.590523 6.309142 6.614977 6.126470 24 C 4.819392 5.536483 5.946552 6.131901 5.729611 25 C 6.056247 6.587435 6.803103 7.013404 6.773094 26 C 7.171211 7.702807 8.028392 8.334806 8.100377 27 C 8.360141 8.779929 8.969974 9.279119 9.146554 28 C 8.592679 8.894470 8.856574 9.087320 9.061543 29 C 7.696547 7.957818 7.771046 7.899507 7.904194 30 C 6.388162 6.754337 6.668190 6.772987 6.673008 31 C 9.949487 10.175037 10.051516 10.286408 10.334569 32 H 5.578521 6.238053 6.942844 6.575195 5.731859 33 H 5.522850 6.137591 6.035516 4.945753 3.930653 34 H 1.082034 2.111733 3.398042 3.854519 3.429475 35 H 3.307181 2.186106 1.088457 2.159849 3.326936 36 H 3.478969 4.385709 4.370501 3.695244 2.711684 37 H 5.577217 6.363921 7.170084 7.581703 7.136646 38 H 7.269913 7.892065 8.398953 8.757982 8.443316 39 H 9.244531 9.674252 9.935522 10.295056 10.154418 40 H 8.157056 8.315408 7.941964 7.995261 8.094768 41 H 5.797153 6.124408 5.883658 5.863607 5.783273 42 H 4.304750 5.247013 5.269374 4.266085 2.962119 43 H 4.680921 5.880304 6.294737 5.549956 4.219307 21 22 23 24 25 21 C 0.000000 22 C 1.477153 0.000000 23 C 3.889246 2.423874 0.000000 24 C 3.612191 2.217251 1.367359 0.000000 25 C 4.863771 3.588606 2.539929 1.475897 0.000000 26 C 6.093500 4.721502 3.029759 2.508580 1.400429 27 C 7.278760 5.973956 4.411035 3.779784 2.421913 28 C 7.450192 6.309385 5.210518 4.270783 2.795020 29 C 6.490096 5.520762 4.950569 3.765075 2.421810 30 C 5.130567 4.135886 3.768301 2.485931 1.399889 31 C 8.828368 7.727490 6.621907 5.706215 4.230465 32 H 6.304978 7.325806 9.050348 9.461560 10.889506 33 H 5.010989 6.462674 8.797747 8.609917 9.786132 34 H 2.962563 3.079893 4.316032 4.690144 6.019493 35 H 4.885546 5.277278 6.696156 6.245347 6.910360 36 H 1.085143 2.128391 4.478822 3.909787 4.946454 37 H 4.932024 3.482960 1.080076 2.210874 2.943505 38 H 6.288640 4.841018 2.738707 2.738052 2.162304 39 H 8.220194 6.865899 5.072835 4.653786 3.404691 40 H 6.950831 6.156489 5.889949 4.632647 3.404650 41 H 4.480486 3.741653 4.033840 2.677736 2.146991 42 H 2.758367 4.154020 6.488014 6.216879 7.367289 43 H 3.076807 4.111410 6.090099 6.144417 7.430015 26 27 28 29 30 26 C 0.000000 27 C 1.385499 0.000000 28 C 2.408199 1.399635 0.000000 29 C 2.787589 2.425000 1.399015 0.000000 30 C 2.412719 2.787793 2.408279 1.386057 0.000000 31 C 3.720289 2.454083 1.435446 2.454699 3.721193 32 H 11.919407 13.236854 13.612955 12.730817 11.357097 33 H 11.056848 12.181274 12.176326 11.041206 9.793339 34 H 6.990214 8.252145 8.658415 7.906266 6.579188 35 H 8.089140 8.909342 8.703476 7.627745 6.657649 36 H 6.250219 7.318805 7.318965 6.247418 4.960191 37 H 2.923915 4.254136 5.283867 5.303706 4.304037 38 H 1.084356 2.131403 3.384877 3.871783 3.401476 39 H 2.147077 1.083965 2.156788 3.406799 3.871741 40 H 3.871656 3.406926 2.156191 1.084074 2.147689 41 H 3.391951 3.871096 3.392890 2.145205 1.083341 42 H 8.609923 9.730030 9.774238 8.704867 7.438307 43 H 8.498984 9.723589 10.003619 9.119351 7.804323 31 32 33 34 35 31 C 0.000000 32 H 15.022056 0.000000 33 H 13.465087 4.165620 0.000000 34 H 10.046607 5.512329 6.079456 0.000000 35 H 9.808588 7.970396 7.032361 4.190594 0.000000 36 H 8.636677 6.876037 4.876322 3.972010 5.134096 37 H 6.623878 9.745227 9.775801 5.018200 7.497410 38 H 4.583469 11.782918 11.262621 6.929021 8.530593 39 H 2.674934 14.052410 13.153515 9.056124 9.862324 40 H 2.676020 13.196850 11.227998 8.489793 7.721763 41 H 4.597153 10.724812 8.921466 6.142270 5.904405 42 H 11.081869 5.194616 2.573165 4.781401 6.252551 43 H 11.366385 4.810914 3.530132 4.758665 7.315554 36 37 38 39 40 36 H 0.000000 37 H 5.551283 0.000000 38 H 6.588954 2.281070 0.000000 39 H 8.308917 4.708384 2.454777 0.000000 40 H 6.577771 6.321360 4.955820 4.301701 0.000000 41 H 4.180401 4.774911 4.295211 4.955047 2.476678 42 H 2.493513 7.494850 8.824144 10.685856 8.982453 43 H 3.218090 6.969069 8.504732 10.575892 9.575001 41 42 43 41 H 0.000000 42 H 6.643247 0.000000 43 H 7.204051 1.776959 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3249929 0.0642614 0.0618947 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.0093116588 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2862.9751905649 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ 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-94797.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= 36561243. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1505. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 1807 1314. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 1505. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 2236 212. Error on total polarization charges = 0.00838 SCF Done: E(RwB97XD) = -1754.31092692 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 0.000001658 -0.000000146 0.000000061 2 9 -0.000000235 -0.000002452 -0.000000256 3 9 -0.000001401 0.000001083 0.000000072 4 8 0.000001343 0.000000560 0.000000320 5 1 0.000001678 0.000000669 0.000000083 6 7 0.000000042 0.000001863 0.000000299 7 7 0.000001539 0.000001139 0.000000153 8 7 0.000000424 0.000001821 0.000000225 9 7 0.000000161 -0.000000048 -0.000000059 10 7 -0.000001581 -0.000001393 -0.000000094 11 6 0.000001219 0.000001387 0.000000016 12 6 0.000000088 0.000002071 0.000000053 13 6 0.000000385 0.000001779 0.000000098 14 6 0.000000808 0.000001000 0.000000119 15 6 -0.000000603 0.000000028 -0.000000044 16 6 0.000000275 -0.000000948 0.000000066 17 6 -0.000000395 -0.000001457 -0.000000049 18 6 -0.000001626 -0.000001635 -0.000000268 19 6 -0.000001660 -0.000000298 -0.000000257 20 6 -0.000000951 0.000000082 0.000000023 21 6 -0.000000140 0.000000585 0.000000026 22 6 0.000000502 0.000000120 0.000000012 23 6 0.000001246 -0.000000748 0.000000070 24 6 0.000000527 -0.000000423 0.000000009 25 6 0.000000035 -0.000000703 -0.000000036 26 6 0.000000473 -0.000000977 0.000000120 27 6 0.000000169 -0.000001002 -0.000000088 28 6 -0.000000825 -0.000000922 0.000000081 29 6 -0.000001381 -0.000000909 -0.000000002 30 6 -0.000000894 -0.000000335 -0.000000023 31 6 -0.000001192 -0.000001417 -0.000000672 32 1 0.000001638 0.000001050 0.000000201 33 1 -0.000000703 0.000002456 0.000000083 34 1 0.000000843 -0.000000954 0.000000028 35 1 -0.000001958 -0.000001890 -0.000000364 36 1 -0.000000537 0.000001090 -0.000000020 37 1 0.000001901 -0.000001052 0.000000108 38 1 0.000001298 -0.000001077 0.000000002 39 1 0.000000553 -0.000001411 -0.000000083 40 1 -0.000002041 -0.000000649 -0.000000210 41 1 -0.000001284 -0.000000288 -0.000000121 42 1 -0.000000297 0.000002068 0.000000097 43 1 0.000000898 0.000002284 0.000000221 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002456 RMS 0.000000969 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000430 RMS 0.000000108 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= 5.82D-11 DEPred=-1.11D-11 R=-5.23D+00 Trust test=-5.23D+00 RLast= 8.89D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 0 0 0 -1 -1 0 -1 0 0 0 -1 -1 0 -1 ITU= 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 ITU= 0 0 0 -1 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 ITU= 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 ITU= -1 -1 0 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 0 0 0 -1 -1 Eigenvalues --- 0.00221 0.00268 0.00364 0.00982 0.01164 Eigenvalues --- 0.01276 0.01558 0.01590 0.01688 0.01818 Eigenvalues --- 0.01867 0.01975 0.01990 0.02057 0.02102 Eigenvalues --- 0.02117 0.02144 0.02158 0.02165 0.02198 Eigenvalues --- 0.02212 0.02226 0.02257 0.02274 0.02391 Eigenvalues --- 0.02466 0.02530 0.02553 0.02601 0.02808 Eigenvalues --- 0.03241 0.03550 0.05079 0.05411 0.05500 Eigenvalues --- 0.05827 0.06322 0.06630 0.07126 0.07309 Eigenvalues --- 0.07927 0.08263 0.09242 0.10426 0.12347 Eigenvalues --- 0.13162 0.15153 0.15855 0.15914 0.15969 Eigenvalues --- 0.15994 0.16002 0.16010 0.16038 0.16131 Eigenvalues --- 0.16734 0.17801 0.19288 0.20636 0.20838 Eigenvalues --- 0.22017 0.22683 0.22863 0.22987 0.23846 Eigenvalues --- 0.24036 0.24290 0.24661 0.24779 0.25018 Eigenvalues --- 0.25125 0.25535 0.25858 0.26033 0.28261 Eigenvalues --- 0.29539 0.30095 0.30459 0.30981 0.32474 Eigenvalues --- 0.33237 0.34041 0.34414 0.34843 0.35014 Eigenvalues --- 0.35158 0.35204 0.35291 0.35391 0.35418 Eigenvalues --- 0.35447 0.35474 0.35625 0.35705 0.35792 Eigenvalues --- 0.36005 0.36223 0.36906 0.40672 0.42211 Eigenvalues --- 0.42425 0.42616 0.44231 0.45842 0.46643 Eigenvalues --- 0.46832 0.47933 0.48364 0.49100 0.50498 Eigenvalues --- 0.51287 0.51421 0.52036 0.52742 0.53523 Eigenvalues --- 0.55032 0.56215 0.56862 0.58200 0.61259 Eigenvalues --- 0.64732 0.68179 1.28582 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 199 198 197 196 195 194 193 192 191 190 RFO step: Lambda=-3.03838099D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.18772 0.81228 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002348 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29304 -0.00000 -0.00000 -0.00000 -0.00000 3.29304 R2 3.24018 0.00000 0.00000 0.00000 0.00000 3.24018 R3 2.53678 0.00000 0.00000 0.00000 0.00000 2.53678 R4 2.55221 -0.00000 0.00000 -0.00000 0.00000 2.55221 R5 1.84800 0.00000 0.00000 -0.00000 0.00000 1.84800 R6 2.60080 -0.00000 -0.00000 0.00000 -0.00000 2.60080 R7 2.55997 -0.00000 -0.00000 -0.00000 -0.00000 2.55997 R8 2.49910 -0.00000 -0.00000 0.00000 -0.00000 2.49910 R9 2.55995 0.00000 0.00000 -0.00000 0.00000 2.55995 R10 2.49648 0.00000 0.00000 0.00000 0.00000 2.49648 R11 2.53354 0.00000 0.00000 -0.00000 0.00000 2.53354 R12 2.74557 0.00000 -0.00000 0.00000 -0.00000 2.74557 R13 2.45942 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0.00000 2.52421 R32 2.79142 -0.00000 -0.00000 -0.00000 -0.00000 2.79141 R33 2.05062 -0.00000 0.00000 -0.00000 -0.00000 2.05062 R34 2.58393 0.00000 0.00000 0.00000 0.00000 2.58393 R35 2.04105 0.00000 0.00000 -0.00000 -0.00000 2.04105 R36 2.78904 0.00000 0.00000 0.00000 0.00000 2.78904 R37 2.64643 0.00000 0.00000 0.00000 0.00000 2.64643 R38 2.64541 0.00000 0.00000 0.00000 0.00000 2.64541 R39 2.61821 -0.00000 -0.00000 -0.00000 -0.00000 2.61821 R40 2.04914 0.00000 0.00000 -0.00000 -0.00000 2.04914 R41 2.64493 -0.00000 -0.00000 0.00000 0.00000 2.64493 R42 2.04840 -0.00000 -0.00000 0.00000 -0.00000 2.04840 R43 2.64376 -0.00000 -0.00000 0.00000 -0.00000 2.64376 R44 2.71260 -0.00000 -0.00000 0.00000 -0.00000 2.71260 R45 2.61927 -0.00000 -0.00000 -0.00000 -0.00000 2.61927 R46 2.04860 -0.00000 0.00000 -0.00000 0.00000 2.04860 R47 2.04722 0.00000 -0.00000 -0.00000 -0.00000 2.04722 A1 1.55382 0.00000 0.00000 0.00000 0.00000 1.55382 A2 1.86579 -0.00000 0.00000 -0.00000 0.00000 1.86579 A3 1.79398 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0.00000 -0.90393 D37 2.88487 -0.00000 0.00000 0.00000 0.00000 2.88488 D38 1.57949 -0.00000 0.00000 -0.00000 0.00000 1.57949 D39 -0.03445 -0.00000 -0.00001 0.00000 -0.00001 -0.03445 D40 -2.58444 -0.00000 -0.00000 -0.00000 -0.00000 -2.58445 D41 2.44869 -0.00000 -0.00001 0.00000 -0.00001 2.44868 D42 -0.10130 0.00000 -0.00000 -0.00000 -0.00000 -0.10131 D43 0.07857 -0.00000 0.00000 0.00000 0.00001 0.07857 D44 2.67211 -0.00000 0.00000 0.00000 0.00000 2.67211 D45 -2.39381 -0.00000 0.00000 0.00000 0.00000 -2.39380 D46 0.19973 -0.00000 -0.00000 0.00000 0.00000 0.19973 D47 -2.89634 0.00000 0.00001 -0.00001 0.00001 -2.89633 D48 0.26215 0.00000 0.00001 -0.00000 0.00001 0.26215 D49 -0.27480 0.00000 0.00001 -0.00000 0.00001 -0.27479 D50 2.88369 -0.00000 0.00001 -0.00000 0.00000 2.88369 D51 2.28129 0.00000 0.00001 -0.00001 0.00001 2.28130 D52 -0.84340 0.00000 0.00001 -0.00001 0.00001 -0.84340 D53 0.05891 -0.00000 -0.00002 0.00001 -0.00001 0.05890 D54 3.08813 -0.00000 -0.00001 0.00001 -0.00001 3.08812 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-0.00000 0.02182 D91 0.00885 -0.00000 -0.00000 -0.00000 -0.00000 0.00885 D92 -3.12023 -0.00000 -0.00000 -0.00000 -0.00000 -3.12023 D93 3.13425 0.00000 0.00000 -0.00000 0.00000 3.13425 D94 -0.00632 0.00000 0.00000 -0.00000 0.00000 -0.00632 D95 -0.00689 0.00000 0.00000 0.00000 0.00000 -0.00689 D96 3.13573 -0.00000 0.00000 0.00000 0.00000 3.13573 D97 -0.00478 -0.00000 0.00000 -0.00000 0.00000 -0.00478 D98 -3.14010 0.00000 0.00000 -0.00000 -0.00000 -3.14010 D99 3.12451 -0.00000 0.00000 0.00000 0.00000 3.12451 D100 -0.01082 -0.00000 0.00000 0.00000 0.00000 -0.01082 D101 -0.00135 0.00000 0.00000 0.00000 0.00000 -0.00135 D102 -3.13954 0.00000 0.00000 -0.00000 0.00000 -3.13954 D103 3.13399 0.00000 0.00000 0.00000 0.00000 3.13399 D104 -0.00420 0.00000 0.00000 0.00000 0.00000 -0.00420 D105 0.00328 0.00000 -0.00000 0.00000 -0.00000 0.00328 D106 -3.14003 0.00000 -0.00000 -0.00000 -0.00000 -3.14003 D107 3.14146 -0.00000 -0.00000 0.00000 -0.00000 3.14146 D108 -0.00185 -0.00000 -0.00000 0.00000 -0.00000 -0.00185 D109 0.00090 -0.00000 -0.00000 -0.00000 -0.00000 0.00090 D110 3.14146 0.00000 0.00000 -0.00000 0.00000 3.14146 D111 -3.13897 -0.00000 -0.00000 -0.00000 -0.00000 -3.13897 D112 0.00159 0.00000 -0.00000 -0.00000 -0.00000 0.00159 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 0.000023 0.000004 NO Predicted change in Energy=-6.240203D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.698657 5.255604 7.297038 2 9 0 -1.098351 8.020882 3.889275 3 9 0 3.916396 9.708273 4.006332 4 8 0 3.114789 5.639111 4.848439 5 1 0 3.293420 5.419489 3.912395 6 7 0 5.245564 7.458529 0.932344 7 7 0 4.379155 6.034008 2.446603 8 7 0 4.970318 7.082083 3.068849 9 7 0 2.057554 7.509878 8.469821 10 7 0 -0.507736 9.397707 15.390463 11 6 0 4.568119 6.309409 1.168440 12 6 0 5.475832 7.918188 2.150789 13 6 0 4.955347 7.170357 4.518982 14 6 0 3.553392 6.928327 5.047692 15 6 0 2.441484 8.032680 4.942338 16 6 0 1.081358 7.560695 4.600112 17 6 0 0.136001 8.437689 4.212851 18 6 0 0.376381 9.857407 4.376404 19 6 0 1.664962 10.258638 4.339114 20 6 0 2.680462 9.398546 4.454188 21 6 0 3.101091 7.551024 6.299583 22 6 0 2.320476 6.882254 7.360417 23 6 0 1.044236 5.475805 8.866498 24 6 0 1.333883 6.725480 9.339876 25 6 0 0.939467 7.282817 10.648342 26 6 0 0.403385 6.470796 11.655536 27 6 0 0.027326 7.009770 12.875247 28 6 0 0.189734 8.380493 13.107030 29 6 0 0.730863 9.201249 12.111649 30 6 0 1.101380 8.651351 10.894487 31 6 0 -0.195995 8.943292 14.369953 32 1 0 4.204399 5.657435 0.387751 33 1 0 5.989670 8.831469 2.410300 34 1 0 0.851257 6.506415 4.679759 35 1 0 -0.454228 10.488466 4.687196 36 1 0 3.741231 8.326378 6.707727 37 1 0 0.481659 4.685461 9.341292 38 1 0 0.286150 5.404484 11.497225 39 1 0 -0.385542 6.374029 13.650071 40 1 0 0.857245 10.262458 12.293522 41 1 0 1.520980 9.280572 10.118829 42 1 0 5.341389 8.145040 4.803985 43 1 0 5.601838 6.391958 4.932255 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.204120 0.000000 3 F 5.964341 5.292323 0.000000 4 O 2.854495 4.933901 4.231997 0.000000 5 H 3.745122 5.104452 4.334811 0.977917 0.000000 6 N 7.612014 7.021748 4.034531 4.815214 4.104784 7 N 5.596222 6.002670 4.018349 2.742879 1.924837 8 N 5.649547 6.195417 2.981024 2.948237 2.507544 9 N 2.566316 5.585899 5.311399 4.210929 5.164032 10 N 9.355678 11.598353 12.217521 11.763672 12.728749 11 C 6.848652 6.514673 4.475562 4.012962 3.153744 12 C 6.916667 6.800939 3.013186 4.248062 3.756284 13 C 4.689340 6.145501 2.789847 2.416798 2.489073 14 C 3.361191 4.916740 2.990702 1.376282 1.906063 15 C 3.715986 3.693172 2.420554 2.488238 2.935191 16 C 3.601098 2.338417 3.605843 2.808735 3.154511 17 C 4.698911 1.342407 3.993547 4.136326 4.378253 18 C 5.608485 2.405194 3.562429 5.051308 5.330998 19 C 5.812124 3.584105 2.341495 4.868412 5.123604 20 C 5.119542 4.061591 1.350569 3.804921 4.062284 21 C 2.868918 4.864737 3.252299 2.400295 3.206103 22 C 1.742603 5.003367 4.667251 2.913137 3.869775 23 C 1.714631 5.986722 7.055799 4.523124 5.441060 24 C 2.542987 6.107608 6.634238 4.952254 5.916329 25 C 3.989637 7.098059 7.672108 6.408796 7.374691 26 C 4.706477 8.060571 9.018471 7.374278 8.331494 27 C 6.081683 9.112475 10.053081 8.708661 9.671044 28 C 6.767406 9.314263 9.923392 9.180165 10.146020 29 C 6.299620 8.505688 8.723580 8.433631 9.385956 30 C 4.982918 7.369485 7.515855 7.048553 7.999974 31 C 8.198468 10.559815 11.175938 10.608399 11.573838 32 H 7.360602 6.779802 5.439335 4.591876 3.648234 33 H 7.421577 7.285908 2.759451 4.939697 4.600832 34 H 3.022046 2.592190 4.483355 2.429865 2.781081 35 H 6.231294 2.672179 4.491618 6.023298 6.351354 36 H 3.734843 5.608793 3.039383 3.327278 4.057637 37 H 2.446451 6.583764 8.092456 5.294199 6.157737 38 H 4.433837 8.163534 9.370953 7.229288 8.159262 39 H 6.779070 9.924382 11.073642 9.500586 10.453145 40 H 7.123300 8.915178 8.851160 9.049922 9.981612 41 H 4.918785 6.874232 6.579025 6.601324 7.521259 42 H 5.275760 6.505564 2.260653 3.352522 3.523880 43 H 4.703012 6.973790 3.833536 2.599850 2.704552 6 7 8 9 10 6 N 0.000000 7 N 2.252311 0.000000 8 N 2.186807 1.354668 0.000000 9 N 8.184107 6.621720 6.151236 0.000000 10 N 15.681138 14.238669 13.681863 7.618392 0.000000 11 C 1.354677 1.321081 2.090537 7.813720 15.413235 12 C 1.322467 2.200077 1.340690 7.195937 14.604144 13 C 3.609881 2.432702 1.452894 4.911375 12.369134 14 C 4.481144 2.871821 2.438676 3.779775 11.382597 15 C 4.926720 3.738710 3.287643 3.586622 10.941870 16 C 5.550097 4.224197 4.206881 3.991264 11.060357 17 C 6.150457 5.186683 5.149470 4.761827 11.237216 18 C 6.428461 5.862143 5.524164 5.009321 11.059045 19 C 5.680440 5.366185 4.757042 4.977202 11.295757 20 C 4.769361 4.270372 3.539577 4.481115 11.391520 21 C 5.780534 4.333617 3.761856 2.408442 9.953792 22 C 7.085786 5.394743 5.047688 1.301468 8.877383 23 C 9.194191 7.255916 7.183800 2.306864 7.768659 24 C 9.301892 7.567630 7.257865 1.376944 6.866000 25 C 10.628922 8.981064 8.587012 2.459193 5.390256 26 C 11.807166 10.040019 9.744832 3.736944 4.831834 27 C 13.040872 11.342273 10.981978 4.876445 3.509251 28 C 13.214931 11.691960 11.193968 5.074488 2.595237 29 C 12.181808 10.805302 10.209607 4.228919 3.510462 30 C 10.855477 9.431916 8.869718 2.845388 4.833229 31 C 14.573415 13.098176 12.564627 6.476474 1.159791 32 H 2.150476 2.100290 3.131220 8.565065 16.164010 33 H 2.150119 3.228136 2.129111 7.343427 14.526580 34 H 5.853168 4.201930 4.460167 4.102031 11.177012 35 H 7.467735 6.944353 6.606678 5.430404 10.758836 36 H 6.030856 4.880479 4.037370 2.570295 9.725810 37 H 10.054606 8.034039 8.076843 3.349663 7.731535 38 H 11.850384 9.953027 9.787405 4.090933 5.633239 39 H 13.950845 12.179312 11.880608 5.838995 3.490920 40 H 12.497829 11.280313 10.588992 4.861906 3.493138 41 H 10.078883 8.807520 8.150676 2.478406 5.649737 42 H 3.933203 3.307506 2.068397 4.962394 12.159562 43 H 4.154972 2.793125 2.085035 5.130894 12.479405 11 12 13 14 15 11 C 0.000000 12 C 2.092157 0.000000 13 C 3.480992 2.537418 0.000000 14 C 4.057256 3.614920 1.517758 0.000000 15 C 4.662032 4.124697 2.691159 1.570680 0.000000 16 C 5.049712 5.043649 3.894450 2.590593 1.479808 17 C 5.782879 5.747676 4.992589 3.828015 2.451823 18 C 6.360031 5.892227 5.311073 4.373047 2.813283 19 C 5.837628 4.978876 4.516244 3.893484 2.433465 20 C 4.888983 3.912953 3.184984 2.686305 1.470031 21 C 5.479271 4.794444 2.598791 1.469544 1.584042 22 C 6.612157 6.178159 3.885782 2.621241 2.680528 23 C 8.507217 8.408628 6.088448 4.794681 4.887632 24 C 8.798054 8.382199 6.045985 4.836342 4.719522 25 C 10.197215 9.653534 7.328643 6.190763 5.947843 26 C 11.284956 10.870367 8.493536 7.334541 7.187514 27 C 12.576114 12.063393 9.702492 8.585476 8.354972 28 C 12.883694 12.173568 9.895962 8.853017 8.476647 29 C 11.951614 11.107642 8.922969 7.939290 7.462626 30 C 10.587680 9.804367 7.595622 6.570098 6.132431 31 C 14.279848 13.510308 11.257054 10.248050 9.831858 32 H 1.080203 3.136216 4.463174 4.873810 5.430831 33 H 3.150208 1.079563 2.876743 4.063647 4.431580 34 H 5.116956 5.456692 4.160555 2.759514 2.219742 35 H 7.420925 6.943004 6.348358 5.372668 3.805408 36 H 5.952781 4.892968 2.757003 2.178427 2.211831 37 H 9.280726 9.332503 7.031591 5.735939 5.864775 38 H 11.217751 10.982139 8.579953 7.388738 7.383727 39 H 13.428851 12.998985 10.608300 9.477519 9.304183 40 H 12.375970 11.388678 9.316598 8.419483 7.843572 41 H 9.910718 8.999256 6.899723 5.948125 5.403760 42 H 4.145440 2.666268 1.086398 2.176399 2.905376 43 H 3.904061 3.175186 1.093001 2.120648 3.560886 16 17 18 19 20 16 C 0.000000 17 C 1.346399 0.000000 18 C 2.412866 1.449183 0.000000 19 C 2.772653 2.381075 1.350117 0.000000 20 C 2.440517 2.730526 2.350615 1.335754 0.000000 21 C 2.639624 3.732611 4.054882 3.638280 2.644948 22 C 3.100802 4.135031 4.640622 4.577984 3.861021 23 C 4.748704 5.590535 6.309153 6.614982 6.126468 24 C 4.819410 5.536512 5.946581 6.131919 5.729616 25 C 6.056272 6.587476 6.803146 7.013431 6.773103 26 C 7.171230 7.702839 8.028427 8.334828 8.100384 27 C 8.360165 8.779970 8.970017 9.279146 9.146563 28 C 8.592712 8.894525 8.856632 9.087358 9.061558 29 C 7.696586 7.957882 7.771114 7.899551 7.904212 30 C 6.388199 6.754396 6.668253 6.773028 6.673024 31 C 9.949522 10.175095 10.051579 10.286448 10.334585 32 H 5.578510 6.238034 6.942827 6.575186 5.731859 33 H 5.522832 6.137564 6.035489 4.945729 3.930637 34 H 1.082034 2.111733 3.398041 3.854521 3.429475 35 H 3.307181 2.186105 1.088457 2.159849 3.326936 36 H 3.478970 4.385713 4.370507 3.695247 2.711681 37 H 5.577221 6.363929 7.170092 7.581707 7.136644 38 H 7.269922 7.892084 8.398974 8.757995 8.443319 39 H 9.244551 9.674286 9.935560 10.295080 10.154425 40 H 8.157101 8.315480 7.942043 7.995313 8.094790 41 H 5.797196 6.124475 5.883731 5.863655 5.783293 42 H 4.304751 5.247013 5.269376 4.266089 2.962122 43 H 4.680920 5.880301 6.294737 5.549957 4.219308 21 22 23 24 25 21 C 0.000000 22 C 1.477153 0.000000 23 C 3.889246 2.423874 0.000000 24 C 3.612191 2.217251 1.367359 0.000000 25 C 4.863770 3.588606 2.539929 1.475897 0.000000 26 C 6.093500 4.721503 3.029758 2.508580 1.400429 27 C 7.278760 5.973956 4.411035 3.779784 2.421913 28 C 7.450191 6.309385 5.210518 4.270784 2.795020 29 C 6.490095 5.520762 4.950570 3.765075 2.421810 30 C 5.130566 4.135886 3.768302 2.485931 1.399889 31 C 8.828367 7.727490 6.621908 5.706215 4.230465 32 H 6.304976 7.325805 9.050346 9.461560 10.889508 33 H 5.010983 6.462668 8.797743 8.609910 9.786123 34 H 2.962565 3.079900 4.316037 4.690160 6.019515 35 H 4.885556 5.277296 6.696173 6.245385 6.910415 36 H 1.085143 2.128390 4.478822 3.909784 4.946449 37 H 4.932024 3.482960 1.080076 2.210874 2.943505 38 H 6.288641 4.841019 2.738706 2.738053 2.162304 39 H 8.220195 6.865899 5.072834 4.653786 3.404691 40 H 6.950829 6.156489 5.889950 4.632647 3.404650 41 H 4.480483 3.741653 4.033842 2.677736 2.146991 42 H 2.758370 4.154021 6.488016 6.216877 7.367283 43 H 3.076810 4.111411 6.090102 6.144412 7.430006 26 27 28 29 30 26 C 0.000000 27 C 1.385499 0.000000 28 C 2.408199 1.399635 0.000000 29 C 2.787589 2.425000 1.399015 0.000000 30 C 2.412719 2.787793 2.408279 1.386057 0.000000 31 C 3.720289 2.454083 1.435446 2.454699 3.721193 32 H 11.919406 13.236854 13.612958 12.730823 11.357102 33 H 11.056842 12.181266 12.176315 11.041193 9.793327 34 H 6.990231 8.252166 8.658445 7.906302 6.579221 35 H 8.089187 8.909400 8.703553 7.627835 6.657730 36 H 6.250218 7.318802 7.318958 6.247407 4.960180 37 H 2.923914 4.254136 5.283868 5.303708 4.304039 38 H 1.084356 2.131403 3.384877 3.871783 3.401476 39 H 2.147077 1.083965 2.156788 3.406799 3.871741 40 H 3.871655 3.406926 2.156191 1.084074 2.147689 41 H 3.391951 3.871096 3.392890 2.145205 1.083341 42 H 8.609920 9.730024 9.774228 8.704854 7.438296 43 H 8.498979 9.723580 10.003604 9.119332 7.804306 31 32 33 34 35 31 C 0.000000 32 H 15.022060 0.000000 33 H 13.465075 4.165620 0.000000 34 H 10.046639 5.512319 6.079441 0.000000 35 H 9.808671 7.970376 7.032334 4.190594 0.000000 36 H 8.636669 6.876036 4.876317 3.972010 5.134107 37 H 6.623879 9.745225 9.775797 5.018203 7.497423 38 H 4.583469 11.782915 11.262618 6.929029 8.530623 39 H 2.674934 14.052409 13.153508 9.056141 9.862375 40 H 2.676019 13.196858 11.227982 8.489834 7.721868 41 H 4.597153 10.724819 8.921452 6.142309 5.904498 42 H 11.081858 5.194617 2.573165 4.781402 6.252556 43 H 11.366368 4.810912 3.530139 4.758663 7.315557 36 37 38 39 40 36 H 0.000000 37 H 5.551284 0.000000 38 H 6.588956 2.281067 0.000000 39 H 8.308915 4.708383 2.454777 0.000000 40 H 6.577758 6.321362 4.955820 4.301701 0.000000 41 H 4.180386 4.774913 4.295211 4.955047 2.476678 42 H 2.493515 7.494852 8.824146 10.685853 8.982437 43 H 3.218095 6.969073 8.504733 10.575886 9.574977 41 42 43 41 H 0.000000 42 H 6.643232 0.000000 43 H 7.204030 1.776959 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3249921 0.0642612 0.0618947 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.0087840073 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2862.9746629257 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ 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-94797.chk" B after Tr= -0.000008 0.000003 -0.000003 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36561243. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2660. Iteration 1 A*A^-1 deviation from orthogonality is 2.03D-15 for 2428 2273. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2660. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 2706 1732. Error on total polarization charges = 0.00838 SCF Done: E(RwB97XD) = -1754.31092692 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 0.000001647 -0.000000303 0.000000129 2 9 -0.000000105 -0.000002427 -0.000000158 3 9 -0.000001350 0.000001061 -0.000000032 4 8 0.000001419 0.000000557 0.000000219 5 1 0.000001644 0.000000637 0.000000126 6 7 0.000000274 0.000001832 0.000000194 7 7 0.000001349 0.000001259 0.000000150 8 7 0.000000451 0.000001792 0.000000151 9 7 -0.000000012 0.000000032 0.000000054 10 7 -0.000001641 -0.000001404 -0.000000217 11 6 0.000001132 0.000001382 0.000000135 12 6 0.000000075 0.000002021 0.000000098 13 6 0.000000333 0.000001804 0.000000169 14 6 0.000000610 0.000000893 0.000000079 15 6 -0.000000142 0.000000081 0.000000059 16 6 0.000000084 -0.000000904 -0.000000063 17 6 -0.000000599 -0.000001484 -0.000000159 18 6 -0.000001337 -0.000001354 -0.000000206 19 6 -0.000001810 -0.000000670 -0.000000144 20 6 -0.000001237 0.000000393 -0.000000114 21 6 0.000000030 0.000000624 -0.000000032 22 6 0.000000450 0.000000098 0.000000022 23 6 0.000001359 -0.000000644 0.000000066 24 6 0.000000498 -0.000000494 0.000000009 25 6 0.000000062 -0.000000654 -0.000000043 26 6 0.000000571 -0.000000954 0.000000003 27 6 0.000000160 -0.000001169 -0.000000078 28 6 -0.000000838 -0.000001040 -0.000000105 29 6 -0.000001347 -0.000000742 -0.000000167 30 6 -0.000000911 -0.000000511 -0.000000095 31 6 -0.000001217 -0.000001251 -0.000000186 32 1 0.000001619 0.000001069 0.000000188 33 1 -0.000000670 0.000002427 0.000000093 34 1 0.000000836 -0.000001095 0.000000007 35 1 -0.000001931 -0.000001950 -0.000000264 36 1 -0.000000505 0.000001098 0.000000033 37 1 0.000001925 -0.000001031 0.000000082 38 1 0.000001338 -0.000001070 0.000000037 39 1 0.000000566 -0.000001411 -0.000000041 40 1 -0.000002099 -0.000000609 -0.000000198 41 1 -0.000001319 -0.000000276 -0.000000117 42 1 -0.000000289 0.000002101 0.000000101 43 1 0.000000926 0.000002285 0.000000214 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002427 RMS 0.000000964 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000133 RMS 0.000000023 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= -5.68D-11 DEPred=-6.24D-11 R= 9.11D-01 Trust test= 9.11D-01 RLast= 6.73D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 -1 0 0 0 -1 -1 0 -1 0 0 0 -1 -1 0 ITU= -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 0 ITU= -1 0 0 0 -1 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 0 ITU= -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 ITU= 0 -1 -1 0 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 0 0 0 -1 Eigenvalues --- 0.00221 0.00268 0.00364 0.00982 0.01164 Eigenvalues --- 0.01276 0.01558 0.01590 0.01688 0.01818 Eigenvalues --- 0.01867 0.01975 0.01990 0.02057 0.02102 Eigenvalues --- 0.02117 0.02144 0.02158 0.02165 0.02198 Eigenvalues --- 0.02212 0.02226 0.02257 0.02274 0.02391 Eigenvalues --- 0.02466 0.02530 0.02553 0.02601 0.02808 Eigenvalues --- 0.03241 0.03550 0.05079 0.05411 0.05500 Eigenvalues --- 0.05827 0.06322 0.06630 0.07126 0.07309 Eigenvalues --- 0.07927 0.08263 0.09242 0.10426 0.12347 Eigenvalues --- 0.13162 0.15153 0.15855 0.15914 0.15969 Eigenvalues --- 0.15994 0.16002 0.16010 0.16038 0.16131 Eigenvalues --- 0.16734 0.17801 0.19288 0.20636 0.20838 Eigenvalues --- 0.22017 0.22683 0.22863 0.22987 0.23846 Eigenvalues --- 0.24036 0.24290 0.24661 0.24779 0.25018 Eigenvalues --- 0.25125 0.25535 0.25858 0.26033 0.28261 Eigenvalues --- 0.29539 0.30095 0.30459 0.30981 0.32474 Eigenvalues --- 0.33237 0.34041 0.34414 0.34843 0.35014 Eigenvalues --- 0.35158 0.35204 0.35291 0.35391 0.35418 Eigenvalues --- 0.35447 0.35474 0.35625 0.35705 0.35792 Eigenvalues --- 0.36005 0.36223 0.36906 0.40672 0.42211 Eigenvalues --- 0.42425 0.42616 0.44231 0.45842 0.46643 Eigenvalues --- 0.46832 0.47933 0.48364 0.49100 0.50498 Eigenvalues --- 0.51287 0.51421 0.52036 0.52742 0.53523 Eigenvalues --- 0.55032 0.56215 0.56862 0.58200 0.61259 Eigenvalues --- 0.64732 0.68179 1.28582 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 200 199 198 197 196 195 194 193 192 191 RFO step: Lambda=-4.82602260D-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: 0.99331 0.00669 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000194 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29304 -0.00000 0.00000 -0.00000 -0.00000 3.29304 R2 3.24018 0.00000 -0.00000 0.00000 0.00000 3.24018 R3 2.53678 -0.00000 -0.00000 -0.00000 -0.00000 2.53678 R4 2.55221 0.00000 -0.00000 0.00000 0.00000 2.55221 R5 1.84800 0.00000 -0.00000 0.00000 0.00000 1.84800 R6 2.60080 -0.00000 0.00000 -0.00000 -0.00000 2.60080 R7 2.55997 -0.00000 0.00000 -0.00000 -0.00000 2.55997 R8 2.49910 -0.00000 0.00000 -0.00000 -0.00000 2.49910 R9 2.55995 0.00000 -0.00000 0.00000 0.00000 2.55995 R10 2.49648 0.00000 -0.00000 0.00000 0.00000 2.49648 R11 2.53354 0.00000 -0.00000 0.00000 0.00000 2.53354 R12 2.74557 0.00000 0.00000 0.00000 0.00000 2.74557 R13 2.45942 0.00000 -0.00000 0.00000 0.00000 2.45942 R14 2.60205 -0.00000 0.00000 0.00000 0.00000 2.60205 R15 2.19169 0.00000 -0.00000 -0.00000 -0.00000 2.19169 R16 2.04129 0.00000 -0.00000 0.00000 0.00000 2.04129 R17 2.04008 0.00000 0.00000 0.00000 0.00000 2.04008 R18 2.86815 -0.00000 0.00000 -0.00000 -0.00000 2.86815 R19 2.05300 0.00000 0.00000 0.00000 0.00000 2.05300 R20 2.06547 0.00000 0.00000 0.00000 0.00000 2.06547 R21 2.96815 0.00000 -0.00000 0.00000 0.00000 2.96815 R22 2.77704 -0.00000 0.00000 -0.00000 -0.00000 2.77704 R23 2.79643 0.00000 0.00000 0.00000 0.00000 2.79643 R24 2.77796 0.00000 0.00000 0.00000 0.00000 2.77796 R25 2.99341 -0.00000 -0.00000 -0.00000 -0.00000 2.99340 R26 2.54433 0.00000 -0.00000 0.00000 0.00000 2.54433 R27 2.04475 0.00000 0.00000 0.00000 0.00000 2.04475 R28 2.73856 -0.00000 0.00000 -0.00000 -0.00000 2.73856 R29 2.55135 -0.00000 -0.00000 -0.00000 -0.00000 2.55135 R30 2.05689 0.00000 -0.00000 -0.00000 -0.00000 2.05689 R31 2.52421 -0.00000 -0.00000 -0.00000 -0.00000 2.52421 R32 2.79141 0.00000 0.00000 0.00000 0.00000 2.79142 R33 2.05062 0.00000 0.00000 0.00000 0.00000 2.05062 R34 2.58393 -0.00000 -0.00000 -0.00000 -0.00000 2.58393 R35 2.04105 -0.00000 0.00000 -0.00000 -0.00000 2.04105 R36 2.78904 -0.00000 -0.00000 -0.00000 -0.00000 2.78904 R37 2.64643 -0.00000 -0.00000 -0.00000 -0.00000 2.64643 R38 2.64541 0.00000 -0.00000 0.00000 0.00000 2.64541 R39 2.61821 -0.00000 0.00000 -0.00000 -0.00000 2.61821 R40 2.04914 0.00000 0.00000 0.00000 0.00000 2.04914 R41 2.64493 -0.00000 -0.00000 -0.00000 -0.00000 2.64493 R42 2.04840 -0.00000 0.00000 -0.00000 -0.00000 2.04840 R43 2.64376 -0.00000 0.00000 -0.00000 -0.00000 2.64376 R44 2.71260 -0.00000 0.00000 -0.00000 -0.00000 2.71260 R45 2.61927 -0.00000 0.00000 -0.00000 -0.00000 2.61927 R46 2.04860 0.00000 -0.00000 0.00000 0.00000 2.04860 R47 2.04722 -0.00000 0.00000 -0.00000 -0.00000 2.04722 A1 1.55382 0.00000 -0.00000 0.00000 0.00000 1.55382 A2 1.86579 -0.00000 -0.00000 0.00000 0.00000 1.86579 A3 1.79398 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-0.00185 D109 0.00090 0.00000 0.00000 0.00000 0.00000 0.00090 D110 3.14146 0.00000 -0.00000 0.00000 0.00000 3.14146 D111 -3.13897 0.00000 0.00000 0.00000 0.00000 -3.13897 D112 0.00159 0.00000 0.00000 0.00000 0.00000 0.00159 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000011 0.000006 NO RMS Displacement 0.000002 0.000004 YES Predicted change in Energy=-4.739975D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.698657 5.255604 7.297038 2 9 0 -1.098351 8.020884 3.889271 3 9 0 3.916397 9.708273 4.006334 4 8 0 3.114787 5.639112 4.848439 5 1 0 3.293419 5.419490 3.912394 6 7 0 5.245565 7.458529 0.932345 7 7 0 4.379156 6.034007 2.446603 8 7 0 4.970319 7.082082 3.068850 9 7 0 2.057553 7.509879 8.469821 10 7 0 -0.507735 9.397706 15.390464 11 6 0 4.568120 6.309409 1.168440 12 6 0 5.475833 7.918187 2.150790 13 6 0 4.955346 7.170356 4.518982 14 6 0 3.553391 6.928327 5.047692 15 6 0 2.441484 8.032681 4.942338 16 6 0 1.081358 7.560696 4.600112 17 6 0 0.136001 8.437691 4.212849 18 6 0 0.376382 9.857409 4.376402 19 6 0 1.664963 10.258638 4.339113 20 6 0 2.680463 9.398547 4.454188 21 6 0 3.101090 7.551024 6.299583 22 6 0 2.320474 6.882254 7.360417 23 6 0 1.044235 5.475804 8.866498 24 6 0 1.333882 6.725480 9.339876 25 6 0 0.939467 7.282817 10.648343 26 6 0 0.403388 6.470795 11.655538 27 6 0 0.027329 7.009769 12.875249 28 6 0 0.189735 8.380492 13.107030 29 6 0 0.730860 9.201249 12.111648 30 6 0 1.101377 8.651351 10.894486 31 6 0 -0.195994 8.943291 14.369954 32 1 0 4.204400 5.657435 0.387751 33 1 0 5.989670 8.831468 2.410302 34 1 0 0.851256 6.506416 4.679759 35 1 0 -0.454228 10.488467 4.687193 36 1 0 3.741231 8.326377 6.707727 37 1 0 0.481659 4.685461 9.341292 38 1 0 0.286155 5.404483 11.497227 39 1 0 -0.385536 6.374027 13.650074 40 1 0 0.857241 10.262459 12.293521 41 1 0 1.520975 9.280573 10.118828 42 1 0 5.341389 8.145039 4.803986 43 1 0 5.601837 6.391956 4.932256 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.204123 0.000000 3 F 5.964342 5.292323 0.000000 4 O 2.854495 4.933900 4.231997 0.000000 5 H 3.745122 5.104452 4.334811 0.977917 0.000000 6 N 7.612014 7.021746 4.034531 4.815214 4.104784 7 N 5.596223 6.002670 4.018350 2.742879 1.924838 8 N 5.649547 6.195417 2.981024 2.948237 2.507544 9 N 2.566316 5.585901 5.311399 4.210929 5.164032 10 N 9.355678 11.598358 12.217521 11.763672 12.728749 11 C 6.848652 6.514672 4.475563 4.012962 3.153744 12 C 6.916667 6.800938 3.013186 4.248062 3.756284 13 C 4.689339 6.145501 2.789847 2.416798 2.489073 14 C 3.361191 4.916739 2.990702 1.376282 1.906063 15 C 3.715987 3.693172 2.420554 2.488238 2.935191 16 C 3.601100 2.338417 3.605843 2.808734 3.154511 17 C 4.698914 1.342406 3.993548 4.136325 4.378253 18 C 5.608488 2.405194 3.562429 5.051308 5.330997 19 C 5.812126 3.584104 2.341495 4.868411 5.123604 20 C 5.119543 4.061591 1.350569 3.804921 4.062284 21 C 2.868918 4.864738 3.252298 2.400295 3.206103 22 C 1.742603 5.003368 4.667250 2.913137 3.869775 23 C 1.714631 5.986726 7.055799 4.523124 5.441060 24 C 2.542986 6.107612 6.634238 4.952254 5.916329 25 C 3.989636 7.098063 7.672108 6.408796 7.374692 26 C 4.706477 8.060576 9.018471 7.374278 8.331494 27 C 6.081682 9.112481 10.053081 8.708661 9.671044 28 C 6.767405 9.314267 9.923391 9.180165 10.146020 29 C 6.299620 8.505690 8.723580 8.433631 9.385956 30 C 4.982918 7.369486 7.515854 7.048553 7.999974 31 C 8.198467 10.559820 11.175938 10.608399 11.573838 32 H 7.360603 6.779801 5.439336 4.591876 3.648235 33 H 7.421577 7.285907 2.759451 4.939697 4.600832 34 H 3.022047 2.592190 4.483356 2.429864 2.781082 35 H 6.231297 2.672179 4.491618 6.023298 6.351354 36 H 3.734842 5.608794 3.039382 3.327278 4.057637 37 H 2.446451 6.583769 8.092457 5.294199 6.157737 38 H 4.433837 8.163541 9.370953 7.229288 8.159262 39 H 6.779070 9.924389 11.073642 9.500586 10.453145 40 H 7.123300 8.915179 8.851160 9.049923 9.981613 41 H 4.918785 6.874232 6.579024 6.601324 7.521259 42 H 5.275760 6.505564 2.260653 3.352522 3.523880 43 H 4.703011 6.973789 3.833536 2.599849 2.704552 6 7 8 9 10 6 N 0.000000 7 N 2.252311 0.000000 8 N 2.186807 1.354668 0.000000 9 N 8.184107 6.621721 6.151236 0.000000 10 N 15.681137 14.238669 13.681862 7.618392 0.000000 11 C 1.354677 1.321081 2.090537 7.813721 15.413236 12 C 1.322467 2.200077 1.340690 7.195937 14.604144 13 C 3.609881 2.432702 1.452894 4.911375 12.369133 14 C 4.481144 2.871822 2.438676 3.779775 11.382597 15 C 4.926720 3.738712 3.287644 3.586622 10.941870 16 C 5.550097 4.224199 4.206882 3.991264 11.060358 17 C 6.150456 5.186684 5.149469 4.761828 11.237219 18 C 6.428459 5.862143 5.524164 5.009323 11.059049 19 C 5.680439 5.366185 4.757042 4.977203 11.295759 20 C 4.769360 4.270373 3.539578 4.481115 11.391520 21 C 5.780534 4.333618 3.761856 2.408442 9.953792 22 C 7.085785 5.394743 5.047688 1.301468 8.877383 23 C 9.194191 7.255917 7.183800 2.306864 7.768658 24 C 9.301892 7.567631 7.257865 1.376944 6.866000 25 C 10.628921 8.981064 8.587012 2.459193 5.390256 26 C 11.807166 10.040020 9.744832 3.736944 4.831834 27 C 13.040871 11.342273 10.981978 4.876445 3.509251 28 C 13.214931 11.691961 11.193968 5.074488 2.595237 29 C 12.181808 10.805303 10.209607 4.228919 3.510462 30 C 10.855477 9.431917 8.869718 2.845388 4.833229 31 C 14.573415 13.098176 12.564627 6.476474 1.159791 32 H 2.150476 2.100290 3.131220 8.565066 16.164010 33 H 2.150119 3.228136 2.129111 7.343427 14.526580 34 H 5.853168 4.201932 4.460167 4.102031 11.177013 35 H 7.467733 6.944354 6.606678 5.430406 10.758840 36 H 6.030855 4.880480 4.037370 2.570295 9.725810 37 H 10.054606 8.034040 8.076843 3.349663 7.731535 38 H 11.850384 9.953027 9.787404 4.090933 5.633239 39 H 13.950845 12.179313 11.880607 5.838995 3.490920 40 H 12.497829 11.280314 10.588993 4.861906 3.493138 41 H 10.078883 8.807521 8.150677 2.478407 5.649737 42 H 3.933202 3.307506 2.068397 4.962394 12.159562 43 H 4.154973 2.793124 2.085035 5.130893 12.479403 11 12 13 14 15 11 C 0.000000 12 C 2.092157 0.000000 13 C 3.480992 2.537418 0.000000 14 C 4.057256 3.614920 1.517758 0.000000 15 C 4.662033 4.124697 2.691160 1.570680 0.000000 16 C 5.049713 5.043649 3.894450 2.590593 1.479808 17 C 5.782879 5.747676 4.992589 3.828015 2.451824 18 C 6.360030 5.892226 5.311073 4.373047 2.813283 19 C 5.837628 4.978875 4.516244 3.893484 2.433465 20 C 4.888984 3.912953 3.184985 2.686306 1.470031 21 C 5.479271 4.794444 2.598791 1.469544 1.584041 22 C 6.612158 6.178159 3.885782 2.621241 2.680528 23 C 8.507217 8.408628 6.088447 4.794681 4.887632 24 C 8.798055 8.382199 6.045985 4.836343 4.719522 25 C 10.197215 9.653534 7.328642 6.190763 5.947843 26 C 11.284957 10.870367 8.493535 7.334540 7.187515 27 C 12.576114 12.063392 9.702491 8.585476 8.354972 28 C 12.883694 12.173568 9.895962 8.853017 8.476647 29 C 11.951615 11.107642 8.922969 7.939290 7.462626 30 C 10.587680 9.804367 7.595622 6.570098 6.132430 31 C 14.279849 13.510308 11.257053 10.248050 9.831858 32 H 1.080203 3.136216 4.463174 4.873811 5.430832 33 H 3.150208 1.079563 2.876743 4.063647 4.431580 34 H 5.116956 5.456692 4.160555 2.759514 2.219742 35 H 7.420925 6.943003 6.348358 5.372669 3.805408 36 H 5.952781 4.892968 2.757003 2.178427 2.211831 37 H 9.280726 9.332503 7.031590 5.735939 5.864776 38 H 11.217752 10.982138 8.579951 7.388737 7.383728 39 H 13.428851 12.998985 10.608299 9.477519 9.304183 40 H 12.375970 11.388678 9.316599 8.419483 7.843572 41 H 9.910719 8.999257 6.899724 5.948125 5.403759 42 H 4.145440 2.666268 1.086398 2.176399 2.905377 43 H 3.904061 3.175187 1.093001 2.120648 3.560886 16 17 18 19 20 16 C 0.000000 17 C 1.346399 0.000000 18 C 2.412866 1.449183 0.000000 19 C 2.772653 2.381074 1.350117 0.000000 20 C 2.440518 2.730527 2.350615 1.335754 0.000000 21 C 2.639624 3.732612 4.054883 3.638280 2.644948 22 C 3.100803 4.135032 4.640623 4.577984 3.861021 23 C 4.748706 5.590537 6.309156 6.614984 6.126469 24 C 4.819411 5.536514 5.946584 6.131921 5.729617 25 C 6.056273 6.587478 6.803149 7.013433 6.773104 26 C 7.171232 7.702843 8.028431 8.334830 8.100385 27 C 8.360167 8.779974 8.970022 9.279149 9.146564 28 C 8.592713 8.894528 8.856636 9.087360 9.061558 29 C 7.696586 7.957883 7.771116 7.899552 7.904212 30 C 6.388198 6.754397 6.668254 6.773029 6.673024 31 C 9.949523 10.175099 10.051582 10.286451 10.334586 32 H 5.578511 6.238034 6.942826 6.575186 5.731860 33 H 5.522831 6.137563 6.035488 4.945728 3.930637 34 H 1.082034 2.111733 3.398041 3.854520 3.429475 35 H 3.307181 2.186105 1.088457 2.159849 3.326936 36 H 3.478971 4.385714 4.370508 3.695248 2.711681 37 H 5.577222 6.363932 7.170095 7.581709 7.136645 38 H 7.269925 7.892089 8.398979 8.757998 8.443320 39 H 9.244554 9.674291 9.935565 10.295083 10.154427 40 H 8.157101 8.315481 7.942044 7.995314 8.094790 41 H 5.797195 6.124475 5.883731 5.863655 5.783293 42 H 4.304752 5.247013 5.269377 4.266089 2.962122 43 H 4.680919 5.880301 6.294737 5.549957 4.219308 21 22 23 24 25 21 C 0.000000 22 C 1.477153 0.000000 23 C 3.889247 2.423874 0.000000 24 C 3.612191 2.217251 1.367359 0.000000 25 C 4.863770 3.588606 2.539929 1.475897 0.000000 26 C 6.093500 4.721502 3.029758 2.508580 1.400429 27 C 7.278760 5.973956 4.411035 3.779784 2.421913 28 C 7.450191 6.309385 5.210518 4.270784 2.795020 29 C 6.490095 5.520762 4.950570 3.765075 2.421810 30 C 5.130566 4.135886 3.768302 2.485931 1.399889 31 C 8.828367 7.727490 6.621908 5.706215 4.230465 32 H 6.304977 7.325805 9.050347 9.461561 10.889508 33 H 5.010982 6.462668 8.797743 8.609910 9.786123 34 H 2.962564 3.079900 4.316038 4.690161 6.019516 35 H 4.885556 5.277298 6.696176 6.245388 6.910419 36 H 1.085143 2.128390 4.478822 3.909784 4.946449 37 H 4.932024 3.482960 1.080076 2.210874 2.943505 38 H 6.288641 4.841019 2.738706 2.738053 2.162304 39 H 8.220194 6.865899 5.072834 4.653786 3.404691 40 H 6.950829 6.156489 5.889950 4.632647 3.404650 41 H 4.480484 3.741653 4.033841 2.677736 2.146991 42 H 2.758370 4.154021 6.488015 6.216876 7.367283 43 H 3.076809 4.111411 6.090101 6.144411 7.430005 26 27 28 29 30 26 C 0.000000 27 C 1.385499 0.000000 28 C 2.408199 1.399635 0.000000 29 C 2.787589 2.425000 1.399015 0.000000 30 C 2.412719 2.787793 2.408279 1.386057 0.000000 31 C 3.720289 2.454083 1.435446 2.454699 3.721193 32 H 11.919407 13.236855 13.612959 12.730823 11.357102 33 H 11.056840 12.181265 12.176315 11.041193 9.793326 34 H 6.990232 8.252168 8.658446 7.906301 6.579221 35 H 8.089192 8.909405 8.703558 7.627838 6.657732 36 H 6.250217 7.318801 7.318958 6.247407 4.960181 37 H 2.923915 4.254136 5.283868 5.303707 4.304039 38 H 1.084356 2.131403 3.384877 3.871783 3.401476 39 H 2.147077 1.083965 2.156788 3.406799 3.871741 40 H 3.871655 3.406926 2.156191 1.084074 2.147689 41 H 3.391951 3.871096 3.392890 2.145205 1.083341 42 H 8.609919 9.730023 9.774228 8.704854 7.438296 43 H 8.498977 9.723578 10.003602 9.119332 7.804306 31 32 33 34 35 31 C 0.000000 32 H 15.022061 0.000000 33 H 13.465074 4.165620 0.000000 34 H 10.046640 5.512320 6.079441 0.000000 35 H 9.808676 7.970375 7.032332 4.190594 0.000000 36 H 8.636669 6.876036 4.876316 3.972011 5.134108 37 H 6.623878 9.745226 9.775797 5.018204 7.497427 38 H 4.583469 11.782915 11.262617 6.929031 8.530629 39 H 2.674934 14.052410 13.153507 9.056143 9.862382 40 H 2.676019 13.196858 11.227982 8.489833 7.721869 41 H 4.597153 10.724820 8.921452 6.142308 5.904498 42 H 11.081857 5.194617 2.573165 4.781402 6.252557 43 H 11.366367 4.810912 3.530140 4.758663 7.315557 36 37 38 39 40 36 H 0.000000 37 H 5.551284 0.000000 38 H 6.588955 2.281068 0.000000 39 H 8.308914 4.708384 2.454777 0.000000 40 H 6.577758 6.321362 4.955820 4.301701 0.000000 41 H 4.180387 4.774913 4.295211 4.955047 2.476678 42 H 2.493515 7.494852 8.824144 10.685851 8.982438 43 H 3.218095 6.969071 8.504730 10.575883 9.574978 41 42 43 41 H 0.000000 42 H 6.643233 0.000000 43 H 7.204032 1.776959 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3249920 0.0642612 0.0618947 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.0086613892 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2862.9745403106 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ 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-94797.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= 36561243. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2293. Iteration 1 A*A^-1 deviation from orthogonality is 3.00D-15 for 2249 2166. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 3026. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 1807 1314. Error on total polarization charges = 0.00838 SCF Done: E(RwB97XD) = -1754.31092692 A.U. after 1 cycles NFock= 1 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 0.000001572 -0.000000229 0.000000041 2 9 -0.000000316 -0.000002455 -0.000000117 3 9 -0.000001412 0.000001101 -0.000000087 4 8 0.000001489 0.000000496 0.000000156 5 1 0.000001627 0.000000638 0.000000174 6 7 0.000000401 0.000001751 0.000000114 7 7 0.000001166 0.000001382 0.000000218 8 7 0.000000568 0.000001707 0.000000166 9 7 0.000000131 -0.000000078 -0.000000037 10 7 -0.000001596 -0.000001411 -0.000000245 11 6 0.000001141 0.000001384 0.000000153 12 6 -0.000000081 0.000002076 0.000000125 13 6 0.000000446 0.000001823 0.000000117 14 6 0.000000526 0.000000992 0.000000086 15 6 -0.000000439 -0.000000042 -0.000000194 16 6 0.000000199 -0.000000847 -0.000000089 17 6 -0.000000233 -0.000001670 -0.000000034 18 6 -0.000001669 -0.000001491 -0.000000133 19 6 -0.000001715 -0.000000109 -0.000000176 20 6 -0.000000965 -0.000000086 -0.000000020 21 6 -0.000000015 0.000000603 0.000000134 22 6 0.000000538 0.000000154 0.000000086 23 6 0.000001341 -0.000000722 0.000000052 24 6 0.000000528 -0.000000357 0.000000012 25 6 0.000000058 -0.000000665 -0.000000006 26 6 0.000000484 -0.000000968 -0.000000057 27 6 0.000000014 -0.000001190 -0.000000124 28 6 -0.000000804 -0.000001041 -0.000000181 29 6 -0.000001217 -0.000000713 -0.000000125 30 6 -0.000000787 -0.000000537 -0.000000060 31 6 -0.000001332 -0.000001197 -0.000000068 32 1 0.000001625 0.000001068 0.000000201 33 1 -0.000000666 0.000002425 0.000000094 34 1 0.000000876 -0.000000914 -0.000000012 35 1 -0.000001925 -0.000001932 -0.000000263 36 1 -0.000000531 0.000001091 0.000000009 37 1 0.000001888 -0.000001055 0.000000092 38 1 0.000001259 -0.000001044 0.000000011 39 1 0.000000475 -0.000001403 -0.000000060 40 1 -0.000002027 -0.000000634 -0.000000170 41 1 -0.000001242 -0.000000290 -0.000000090 42 1 -0.000000313 0.000002090 0.000000101 43 1 0.000000931 0.000002299 0.000000204 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002455 RMS 0.000000959 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000662 RMS 0.000000144 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 Trust test= 0.00D+00 RLast= 7.94D-06 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 -1 -1 0 0 0 -1 -1 0 -1 0 0 0 -1 -1 ITU= 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 ITU= 0 -1 0 0 0 -1 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 ITU= 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 ITU= -1 0 -1 -1 0 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 0 0 0 Eigenvalues --- 0.00221 0.00268 0.00364 0.00982 0.01164 Eigenvalues --- 0.01276 0.01558 0.01590 0.01688 0.01818 Eigenvalues --- 0.01867 0.01975 0.01990 0.02057 0.02102 Eigenvalues --- 0.02117 0.02144 0.02158 0.02165 0.02198 Eigenvalues --- 0.02212 0.02226 0.02257 0.02274 0.02391 Eigenvalues --- 0.02466 0.02530 0.02553 0.02601 0.02808 Eigenvalues --- 0.03241 0.03550 0.05079 0.05411 0.05500 Eigenvalues --- 0.05827 0.06322 0.06630 0.07126 0.07309 Eigenvalues --- 0.07927 0.08263 0.09242 0.10426 0.12347 Eigenvalues --- 0.13162 0.15153 0.15855 0.15914 0.15969 Eigenvalues --- 0.15994 0.16002 0.16010 0.16038 0.16131 Eigenvalues --- 0.16734 0.17801 0.19288 0.20636 0.20838 Eigenvalues --- 0.22017 0.22683 0.22863 0.22987 0.23846 Eigenvalues --- 0.24036 0.24290 0.24661 0.24779 0.25018 Eigenvalues --- 0.25125 0.25535 0.25858 0.26033 0.28261 Eigenvalues --- 0.29539 0.30095 0.30459 0.30981 0.32474 Eigenvalues --- 0.33237 0.34041 0.34414 0.34843 0.35014 Eigenvalues --- 0.35158 0.35204 0.35291 0.35391 0.35418 Eigenvalues --- 0.35447 0.35474 0.35625 0.35705 0.35792 Eigenvalues --- 0.36005 0.36223 0.36906 0.40672 0.42211 Eigenvalues --- 0.42425 0.42616 0.44231 0.45842 0.46643 Eigenvalues --- 0.46832 0.47933 0.48364 0.49100 0.50498 Eigenvalues --- 0.51287 0.51421 0.52036 0.52742 0.53523 Eigenvalues --- 0.55032 0.56215 0.56862 0.58200 0.61259 Eigenvalues --- 0.64732 0.68179 1.28582 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 201 200 199 198 197 196 195 194 193 192 RFO step: Lambda=-4.77557841D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.02386 0.97614 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000164 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29304 -0.00000 0.00000 -0.00000 -0.00000 3.29304 R2 3.24018 0.00000 -0.00000 0.00000 -0.00000 3.24018 R3 2.53678 0.00000 0.00000 -0.00000 0.00000 2.53678 R4 2.55221 -0.00000 -0.00000 -0.00000 -0.00000 2.55221 R5 1.84800 -0.00000 -0.00000 0.00000 -0.00000 1.84800 R6 2.60080 0.00000 0.00000 0.00000 0.00000 2.60080 R7 2.55997 -0.00000 0.00000 -0.00000 0.00000 2.55997 R8 2.49910 0.00000 0.00000 -0.00000 0.00000 2.49910 R9 2.55995 -0.00000 -0.00000 0.00000 -0.00000 2.55995 R10 2.49648 0.00000 -0.00000 0.00000 0.00000 2.49648 R11 2.53354 0.00000 -0.00000 0.00000 -0.00000 2.53354 R12 2.74557 -0.00000 -0.00000 0.00000 0.00000 2.74557 R13 2.45942 -0.00000 -0.00000 0.00000 0.00000 2.45942 R14 2.60205 -0.00000 -0.00000 -0.00000 -0.00000 2.60205 R15 2.19169 -0.00000 0.00000 -0.00000 0.00000 2.19169 R16 2.04129 -0.00000 -0.00000 0.00000 -0.00000 2.04129 R17 2.04008 0.00000 -0.00000 0.00000 0.00000 2.04008 R18 2.86815 0.00000 0.00000 -0.00000 -0.00000 2.86815 R19 2.05300 -0.00000 -0.00000 0.00000 0.00000 2.05300 R20 2.06547 -0.00000 -0.00000 0.00000 -0.00000 2.06547 R21 2.96815 0.00000 -0.00000 -0.00000 -0.00000 2.96815 R22 2.77704 -0.00000 0.00000 0.00000 0.00000 2.77704 R23 2.79643 -0.00000 -0.00000 0.00000 0.00000 2.79643 R24 2.77796 -0.00000 -0.00000 0.00000 0.00000 2.77796 R25 2.99340 -0.00000 0.00000 -0.00000 0.00000 2.99340 R26 2.54433 -0.00000 -0.00000 0.00000 -0.00000 2.54433 R27 2.04475 -0.00000 -0.00000 0.00000 -0.00000 2.04475 R28 2.73856 -0.00000 0.00000 0.00000 0.00000 2.73856 R29 2.55135 0.00000 0.00000 -0.00000 -0.00000 2.55135 R30 2.05689 0.00000 0.00000 -0.00000 -0.00000 2.05689 R31 2.52421 0.00000 0.00000 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1.79398 -0.00000 -0.00000 0.00000 -0.00000 1.79398 A4 1.79334 0.00000 -0.00000 0.00000 -0.00000 1.79334 A5 1.90975 0.00000 0.00000 -0.00000 0.00000 1.90975 A6 2.09552 -0.00000 -0.00000 0.00000 0.00000 2.09552 A7 2.27767 0.00000 -0.00000 -0.00000 -0.00000 2.27767 A8 1.94989 0.00000 0.00000 -0.00000 0.00000 1.94989 A9 2.00092 0.00000 0.00000 -0.00000 0.00000 2.00092 A10 2.15845 0.00000 -0.00000 0.00000 0.00000 2.15845 A11 2.12382 -0.00000 -0.00000 0.00000 -0.00000 2.12382 A12 1.92676 -0.00000 0.00000 -0.00000 0.00000 1.92676 A13 2.21229 -0.00000 0.00000 -0.00000 0.00000 2.21229 A14 2.14413 0.00000 -0.00000 0.00000 -0.00000 2.14413 A15 1.92572 -0.00000 -0.00000 0.00000 -0.00000 1.92572 A16 1.88882 0.00000 0.00000 -0.00000 -0.00000 1.88882 A17 1.90501 0.00000 0.00000 0.00000 0.00000 1.90501 A18 1.96050 0.00000 -0.00000 0.00000 -0.00000 1.96050 A19 1.87661 0.00000 0.00000 -0.00000 0.00000 1.87661 A20 1.90664 -0.00000 0.00000 -0.00000 0.00000 1.90664 A21 1.97503 -0.00000 0.00000 -0.00000 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0.02182 D91 0.00885 0.00000 0.00000 -0.00000 0.00000 0.00885 D92 -3.12023 -0.00000 -0.00000 0.00000 -0.00000 -3.12023 D93 3.13425 -0.00000 -0.00000 0.00000 -0.00000 3.13425 D94 -0.00632 -0.00000 -0.00000 0.00000 -0.00000 -0.00632 D95 -0.00689 0.00000 0.00000 -0.00000 0.00000 -0.00689 D96 3.13573 -0.00000 0.00000 -0.00000 0.00000 3.13573 D97 -0.00478 -0.00000 -0.00000 0.00000 -0.00000 -0.00478 D98 -3.14010 -0.00000 -0.00000 0.00000 -0.00000 -3.14010 D99 3.12451 0.00000 0.00000 -0.00000 0.00000 3.12451 D100 -0.01082 0.00000 0.00000 -0.00000 0.00000 -0.01082 D101 -0.00135 0.00000 0.00000 -0.00000 0.00000 -0.00135 D102 -3.13954 0.00000 0.00000 -0.00000 -0.00000 -3.13954 D103 3.13399 0.00000 0.00000 -0.00000 0.00000 3.13399 D104 -0.00420 0.00000 0.00000 -0.00000 0.00000 -0.00420 D105 0.00328 0.00000 0.00000 -0.00000 0.00000 0.00328 D106 -3.14003 0.00000 0.00000 -0.00000 -0.00000 -3.14003 D107 3.14146 0.00000 0.00000 -0.00000 0.00000 3.14146 D108 -0.00185 0.00000 0.00000 -0.00000 0.00000 -0.00185 D109 0.00090 -0.00000 -0.00000 0.00000 -0.00000 0.00090 D110 3.14146 -0.00000 -0.00000 0.00000 -0.00000 3.14146 D111 -3.13897 -0.00000 -0.00000 0.00000 -0.00000 -3.13897 D112 0.00159 0.00000 -0.00000 0.00000 -0.00000 0.00159 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000009 0.000006 NO RMS Displacement 0.000002 0.000004 YES Predicted change in Energy=-6.276042D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.698655 5.255605 7.297038 2 9 0 -1.098351 8.020882 3.889271 3 9 0 3.916396 9.708273 4.006332 4 8 0 3.114788 5.639112 4.848439 5 1 0 3.293420 5.419490 3.912395 6 7 0 5.245566 7.458529 0.932345 7 7 0 4.379157 6.034008 2.446604 8 7 0 4.970319 7.082083 3.068850 9 7 0 2.057553 7.509879 8.469821 10 7 0 -0.507733 9.397706 15.390465 11 6 0 4.568121 6.309409 1.168441 12 6 0 5.475834 7.918188 2.150790 13 6 0 4.955347 7.170357 4.518982 14 6 0 3.553392 6.928328 5.047692 15 6 0 2.441483 8.032681 4.942338 16 6 0 1.081357 7.560695 4.600111 17 6 0 0.136000 8.437689 4.212849 18 6 0 0.376381 9.857407 4.376402 19 6 0 1.664961 10.258637 4.339112 20 6 0 2.680462 9.398547 4.454187 21 6 0 3.101090 7.551024 6.299583 22 6 0 2.320474 6.882254 7.360416 23 6 0 1.044234 5.475805 8.866497 24 6 0 1.333882 6.725481 9.339876 25 6 0 0.939467 7.282817 10.648343 26 6 0 0.403386 6.470796 11.655537 27 6 0 0.027327 7.009770 12.875248 28 6 0 0.189736 8.380492 13.107031 29 6 0 0.730863 9.201248 12.111649 30 6 0 1.101380 8.651351 10.894487 31 6 0 -0.195993 8.943291 14.369954 32 1 0 4.204401 5.657435 0.387751 33 1 0 5.989671 8.831468 2.410302 34 1 0 0.851257 6.506415 4.679757 35 1 0 -0.454229 10.488465 4.687193 36 1 0 3.741230 8.326378 6.707726 37 1 0 0.481657 4.685462 9.341292 38 1 0 0.286151 5.404484 11.497226 39 1 0 -0.385540 6.374028 13.650072 40 1 0 0.857246 10.262458 12.293523 41 1 0 1.520979 9.280573 10.118830 42 1 0 5.341388 8.145040 4.803986 43 1 0 5.601837 6.391958 4.932257 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.204121 0.000000 3 F 5.964342 5.292323 0.000000 4 O 2.854495 4.933900 4.231997 0.000000 5 H 3.745122 5.104452 4.334811 0.977917 0.000000 6 N 7.612014 7.021747 4.034531 4.815214 4.104784 7 N 5.596223 6.002670 4.018349 2.742879 1.924838 8 N 5.649547 6.195417 2.981024 2.948237 2.507544 9 N 2.566316 5.585902 5.311400 4.210929 5.164032 10 N 9.355678 11.598359 12.217522 11.763672 12.728749 11 C 6.848652 6.514673 4.475562 4.012962 3.153744 12 C 6.916667 6.800939 3.013186 4.248062 3.756284 13 C 4.689340 6.145501 2.789847 2.416798 2.489073 14 C 3.361191 4.916739 2.990702 1.376282 1.906063 15 C 3.715987 3.693172 2.420554 2.488238 2.935191 16 C 3.601099 2.338417 3.605843 2.808735 3.154510 17 C 4.698912 1.342406 3.993547 4.136325 4.378253 18 C 5.608486 2.405194 3.562429 5.051308 5.330997 19 C 5.812124 3.584104 2.341495 4.868411 5.123604 20 C 5.119542 4.061591 1.350569 3.804921 4.062284 21 C 2.868918 4.864738 3.252299 2.400295 3.206103 22 C 1.742603 5.003368 4.667251 2.913137 3.869775 23 C 1.714631 5.986725 7.055799 4.523124 5.441060 24 C 2.542986 6.107611 6.634238 4.952254 5.916329 25 C 3.989636 7.098063 7.672108 6.408796 7.374691 26 C 4.706477 8.060575 9.018472 7.374278 8.331494 27 C 6.081682 9.112480 10.053081 8.708661 9.671044 28 C 6.767405 9.314268 9.923392 9.180165 10.146020 29 C 6.299620 8.505693 8.723581 8.433631 9.385956 30 C 4.982918 7.369489 7.515855 7.048553 7.999974 31 C 8.198467 10.559821 11.175938 10.608399 11.573838 32 H 7.360602 6.779801 5.439335 4.591876 3.648235 33 H 7.421577 7.285909 2.759452 4.939697 4.600832 34 H 3.022047 2.592190 4.483355 2.429864 2.781081 35 H 6.231294 2.672180 4.491618 6.023298 6.351354 36 H 3.734843 5.608794 3.039383 3.327278 4.057637 37 H 2.446451 6.583767 8.092457 5.294199 6.157737 38 H 4.433837 8.163539 9.370953 7.229288 8.159262 39 H 6.779070 9.924388 11.073643 9.500586 10.453145 40 H 7.123300 8.915183 8.851161 9.049922 9.981613 41 H 4.918785 6.874236 6.579025 6.601324 7.521259 42 H 5.275760 6.505564 2.260654 3.352522 3.523880 43 H 4.703012 6.973789 3.833536 2.599849 2.704552 6 7 8 9 10 6 N 0.000000 7 N 2.252311 0.000000 8 N 2.186807 1.354668 0.000000 9 N 8.184107 6.621721 6.151236 0.000000 10 N 15.681138 14.238669 13.681862 7.618392 0.000000 11 C 1.354677 1.321081 2.090537 7.813721 15.413236 12 C 1.322467 2.200077 1.340690 7.195937 14.604144 13 C 3.609881 2.432702 1.452894 4.911375 12.369133 14 C 4.481144 2.871821 2.438676 3.779775 11.382597 15 C 4.926720 3.738711 3.287644 3.586623 10.941870 16 C 5.550097 4.224198 4.206882 3.991265 11.060359 17 C 6.150457 5.186683 5.149470 4.761828 11.237220 18 C 6.428461 5.862143 5.524164 5.009323 11.059049 19 C 5.680440 5.366185 4.757043 4.977203 11.295760 20 C 4.769361 4.270372 3.539578 4.481115 11.391521 21 C 5.780534 4.333618 3.761856 2.408442 9.953791 22 C 7.085786 5.394743 5.047688 1.301468 8.877383 23 C 9.194191 7.255917 7.183800 2.306864 7.768659 24 C 9.301892 7.567630 7.257865 1.376944 6.866000 25 C 10.628922 8.981064 8.587012 2.459193 5.390256 26 C 11.807166 10.040019 9.744832 3.736944 4.831834 27 C 13.040872 11.342273 10.981978 4.876445 3.509251 28 C 13.214931 11.691961 11.193968 5.074488 2.595237 29 C 12.181808 10.805303 10.209607 4.228919 3.510462 30 C 10.855477 9.431916 8.869718 2.845388 4.833229 31 C 14.573415 13.098176 12.564626 6.476474 1.159791 32 H 2.150476 2.100290 3.131220 8.565066 16.164010 33 H 2.150119 3.228136 2.129111 7.343427 14.526580 34 H 5.853168 4.201931 4.460167 4.102033 11.177015 35 H 7.467735 6.944354 6.606678 5.430405 10.758840 36 H 6.030856 4.880480 4.037370 2.570295 9.725809 37 H 10.054606 8.034040 8.076844 3.349663 7.731535 38 H 11.850384 9.953027 9.787405 4.090933 5.633239 39 H 13.950845 12.179312 11.880607 5.838995 3.490920 40 H 12.497829 11.280313 10.588992 4.861906 3.493138 41 H 10.078883 8.807520 8.150676 2.478406 5.649737 42 H 3.933202 3.307506 2.068397 4.962393 12.159561 43 H 4.154972 2.793125 2.085035 5.130893 12.479403 11 12 13 14 15 11 C 0.000000 12 C 2.092157 0.000000 13 C 3.480992 2.537418 0.000000 14 C 4.057256 3.614920 1.517758 0.000000 15 C 4.662033 4.124697 2.691159 1.570680 0.000000 16 C 5.049712 5.043649 3.894450 2.590593 1.479808 17 C 5.782879 5.747677 4.992589 3.828015 2.451824 18 C 6.360031 5.892227 5.311073 4.373047 2.813283 19 C 5.837628 4.978876 4.516244 3.893484 2.433465 20 C 4.888983 3.912954 3.184985 2.686305 1.470031 21 C 5.479271 4.794445 2.598791 1.469544 1.584042 22 C 6.612158 6.178160 3.885782 2.621241 2.680528 23 C 8.507217 8.408628 6.088447 4.794681 4.887632 24 C 8.798055 8.382199 6.045985 4.836343 4.719523 25 C 10.197215 9.653534 7.328642 6.190763 5.947844 26 C 11.284957 10.870367 8.493535 7.334541 7.187515 27 C 12.576114 12.063392 9.702491 8.585476 8.354972 28 C 12.883694 12.173568 9.895961 8.853017 8.476648 29 C 11.951615 11.107642 8.922969 7.939290 7.462627 30 C 10.587680 9.804367 7.595621 6.570098 6.132432 31 C 14.279848 13.510308 11.257053 10.248050 9.831859 32 H 1.080203 3.136216 4.463174 4.873810 5.430831 33 H 3.150208 1.079563 2.876743 4.063648 4.431580 34 H 5.116955 5.456692 4.160555 2.759514 2.219742 35 H 7.420925 6.943005 6.348358 5.372668 3.805408 36 H 5.952781 4.892968 2.757003 2.178427 2.211831 37 H 9.280726 9.332504 7.031591 5.735939 5.864775 38 H 11.217752 10.982139 8.579952 7.388738 7.383728 39 H 13.428851 12.998985 10.608299 9.477519 9.304183 40 H 12.375970 11.388678 9.316598 8.419483 7.843573 41 H 9.910719 8.999256 6.899723 5.948125 5.403761 42 H 4.145440 2.666268 1.086398 2.176399 2.905377 43 H 3.904061 3.175186 1.093001 2.120648 3.560886 16 17 18 19 20 16 C 0.000000 17 C 1.346399 0.000000 18 C 2.412866 1.449183 0.000000 19 C 2.772653 2.381074 1.350117 0.000000 20 C 2.440518 2.730526 2.350616 1.335754 0.000000 21 C 2.639624 3.732612 4.054882 3.638279 2.644948 22 C 3.100803 4.135031 4.640623 4.577984 3.861021 23 C 4.748705 5.590536 6.309154 6.614983 6.126469 24 C 4.819411 5.536514 5.946583 6.131920 5.729617 25 C 6.056274 6.587479 6.803148 7.013433 6.773104 26 C 7.171232 7.702842 8.028429 8.334829 8.100385 27 C 8.360167 8.779973 8.970021 9.279148 9.146564 28 C 8.592715 8.894528 8.856636 9.087360 9.061559 29 C 7.696588 7.957885 7.771117 7.899553 7.904213 30 C 6.388201 6.754399 6.668256 6.773030 6.673025 31 C 9.949524 10.175100 10.051583 10.286451 10.334587 32 H 5.578510 6.238034 6.942826 6.575186 5.731859 33 H 5.522832 6.137565 6.035489 4.945730 3.930638 34 H 1.082034 2.111733 3.398041 3.854520 3.429475 35 H 3.307181 2.186105 1.088457 2.159849 3.326936 36 H 3.478971 4.385714 4.370508 3.695247 2.711681 37 H 5.577222 6.363931 7.170093 7.581707 7.136645 38 H 7.269924 7.892087 8.398976 8.757997 8.443320 39 H 9.244553 9.674290 9.935563 10.295082 10.154426 40 H 8.157103 8.315484 7.942047 7.995315 8.094791 41 H 5.797198 6.124478 5.883734 5.863657 5.783294 42 H 4.304752 5.247013 5.269377 4.266089 2.962122 43 H 4.680920 5.880301 6.294737 5.549957 4.219308 21 22 23 24 25 21 C 0.000000 22 C 1.477153 0.000000 23 C 3.889247 2.423874 0.000000 24 C 3.612191 2.217251 1.367359 0.000000 25 C 4.863770 3.588606 2.539929 1.475897 0.000000 26 C 6.093500 4.721502 3.029758 2.508580 1.400429 27 C 7.278760 5.973956 4.411035 3.779784 2.421913 28 C 7.450191 6.309385 5.210518 4.270784 2.795020 29 C 6.490095 5.520762 4.950570 3.765075 2.421810 30 C 5.130566 4.135886 3.768302 2.485931 1.399889 31 C 8.828366 7.727490 6.621908 5.706215 4.230465 32 H 6.304976 7.325805 9.050347 9.461561 10.889508 33 H 5.010983 6.462668 8.797743 8.609910 9.786123 34 H 2.962565 3.079900 4.316038 4.690162 6.019517 35 H 4.885555 5.277296 6.696174 6.245387 6.910418 36 H 1.085143 2.128390 4.478822 3.909783 4.946449 37 H 4.932024 3.482960 1.080076 2.210874 2.943505 38 H 6.288641 4.841019 2.738706 2.738053 2.162304 39 H 8.220195 6.865899 5.072834 4.653786 3.404691 40 H 6.950829 6.156489 5.889950 4.632647 3.404650 41 H 4.480483 3.741653 4.033841 2.677736 2.146991 42 H 2.758370 4.154021 6.488016 6.216876 7.367282 43 H 3.076809 4.111411 6.090101 6.144411 7.430005 26 27 28 29 30 26 C 0.000000 27 C 1.385499 0.000000 28 C 2.408199 1.399635 0.000000 29 C 2.787589 2.425000 1.399015 0.000000 30 C 2.412719 2.787793 2.408279 1.386057 0.000000 31 C 3.720289 2.454083 1.435446 2.454699 3.721193 32 H 11.919407 13.236855 13.612959 12.730823 11.357102 33 H 11.056841 12.181266 12.176315 11.041193 9.793326 34 H 6.990233 8.252169 8.658447 7.906304 6.579223 35 H 8.089190 8.909403 8.703557 7.627839 6.657733 36 H 6.250217 7.318801 7.318957 6.247406 4.960180 37 H 2.923914 4.254136 5.283868 5.303708 4.304039 38 H 1.084356 2.131403 3.384877 3.871783 3.401476 39 H 2.147077 1.083965 2.156788 3.406799 3.871741 40 H 3.871655 3.406926 2.156191 1.084074 2.147689 41 H 3.391951 3.871096 3.392890 2.145205 1.083341 42 H 8.609919 9.730023 9.774227 8.704853 7.438295 43 H 8.498977 9.723578 10.003602 9.119330 7.804305 31 32 33 34 35 31 C 0.000000 32 H 15.022061 0.000000 33 H 13.465075 4.165620 0.000000 34 H 10.046642 5.512319 6.079441 0.000000 35 H 9.808676 7.970375 7.032334 4.190594 0.000000 36 H 8.636668 6.876036 4.876317 3.972011 5.134107 37 H 6.623879 9.745226 9.775797 5.018204 7.497424 38 H 4.583469 11.782915 11.262618 6.929031 8.530626 39 H 2.674934 14.052410 13.153508 9.056144 9.862379 40 H 2.676019 13.196859 11.227982 8.489836 7.721872 41 H 4.597153 10.724820 8.921452 6.142311 5.904501 42 H 11.081857 5.194617 2.573165 4.781402 6.252557 43 H 11.366366 4.810913 3.530139 4.758663 7.315557 36 37 38 39 40 36 H 0.000000 37 H 5.551284 0.000000 38 H 6.588956 2.281067 0.000000 39 H 8.308915 4.708384 2.454777 0.000000 40 H 6.577757 6.321362 4.955820 4.301701 0.000000 41 H 4.180386 4.774913 4.295211 4.955047 2.476678 42 H 2.493515 7.494852 8.824145 10.685852 8.982436 43 H 3.218095 6.969072 8.504731 10.575884 9.574976 41 42 43 41 H 0.000000 42 H 6.643231 0.000000 43 H 7.204029 1.776959 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3249920 0.0642612 0.0618947 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.0086732988 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2862.9745522197 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ 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-94797.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= 36561243. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2292. Iteration 1 A*A^-1 deviation from orthogonality is 3.11D-15 for 1876 1314. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2292. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 3339 361. Error on total polarization charges = 0.00838 SCF Done: E(RwB97XD) = -1754.31092692 A.U. after 1 cycles NFock= 1 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 0.000001636 -0.000000330 0.000000136 2 9 -0.000000112 -0.000002410 -0.000000121 3 9 -0.000001320 0.000001045 -0.000000027 4 8 0.000001407 0.000000545 0.000000138 5 1 0.000001638 0.000000636 0.000000161 6 7 0.000000287 0.000001856 0.000000145 7 7 0.000001324 0.000001258 0.000000180 8 7 0.000000542 0.000001734 0.000000162 9 7 -0.000000064 0.000000062 0.000000038 10 7 -0.000001660 -0.000001387 -0.000000204 11 6 0.000001117 0.000001384 0.000000167 12 6 -0.000000047 0.000002075 0.000000108 13 6 0.000000415 0.000001801 0.000000126 14 6 0.000000601 0.000000837 0.000000102 15 6 -0.000000177 0.000000117 -0.000000010 16 6 0.000000098 -0.000000922 -0.000000020 17 6 -0.000000622 -0.000001499 -0.000000188 18 6 -0.000001410 -0.000001392 -0.000000204 19 6 -0.000001721 -0.000000529 -0.000000161 20 6 -0.000001240 0.000000311 -0.000000105 21 6 0.000000060 0.000000600 0.000000041 22 6 0.000000485 0.000000092 0.000000024 23 6 0.000001427 -0.000000664 0.000000080 24 6 0.000000476 -0.000000476 -0.000000010 25 6 0.000000066 -0.000000653 -0.000000040 26 6 0.000000655 -0.000000985 0.000000019 27 6 0.000000206 -0.000001146 -0.000000032 28 6 -0.000000835 -0.000001032 -0.000000098 29 6 -0.000001429 -0.000000717 -0.000000154 30 6 -0.000000975 -0.000000513 -0.000000125 31 6 -0.000001220 -0.000001278 -0.000000240 32 1 0.000001626 0.000001069 0.000000193 33 1 -0.000000683 0.000002429 0.000000096 34 1 0.000000843 -0.000001068 0.000000016 35 1 -0.000001938 -0.000001942 -0.000000282 36 1 -0.000000495 0.000001104 0.000000030 37 1 0.000001932 -0.000001035 0.000000081 38 1 0.000001361 -0.000001066 0.000000049 39 1 0.000000587 -0.000001417 -0.000000039 40 1 -0.000002123 -0.000000618 -0.000000216 41 1 -0.000001339 -0.000000269 -0.000000128 42 1 -0.000000291 0.000002106 0.000000110 43 1 0.000000912 0.000002289 0.000000205 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002429 RMS 0.000000967 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 0.000000070 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= -5.09D-11 DEPred=-6.28D-12 R= 8.12D+00 Trust test= 8.12D+00 RLast= 6.37D-06 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 0 -1 0 -1 -1 0 0 0 -1 -1 0 -1 0 0 0 -1 ITU= -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 ITU= 0 0 -1 0 0 0 -1 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 ITU= -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 ITU= -1 -1 0 -1 -1 0 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 0 0 Eigenvalues --- 0.00221 0.00268 0.00364 0.00982 0.01164 Eigenvalues --- 0.01276 0.01558 0.01590 0.01688 0.01818 Eigenvalues --- 0.01867 0.01975 0.01990 0.02057 0.02102 Eigenvalues --- 0.02117 0.02144 0.02158 0.02165 0.02198 Eigenvalues --- 0.02212 0.02226 0.02257 0.02274 0.02391 Eigenvalues --- 0.02466 0.02530 0.02553 0.02601 0.02808 Eigenvalues --- 0.03241 0.03550 0.05079 0.05411 0.05500 Eigenvalues --- 0.05827 0.06322 0.06630 0.07126 0.07309 Eigenvalues --- 0.07927 0.08263 0.09242 0.10426 0.12347 Eigenvalues --- 0.13162 0.15153 0.15855 0.15914 0.15969 Eigenvalues --- 0.15994 0.16002 0.16010 0.16038 0.16131 Eigenvalues --- 0.16734 0.17801 0.19288 0.20636 0.20838 Eigenvalues --- 0.22017 0.22683 0.22863 0.22987 0.23846 Eigenvalues --- 0.24036 0.24290 0.24661 0.24779 0.25018 Eigenvalues --- 0.25125 0.25535 0.25858 0.26033 0.28261 Eigenvalues --- 0.29539 0.30095 0.30459 0.30981 0.32474 Eigenvalues --- 0.33237 0.34041 0.34414 0.34843 0.35014 Eigenvalues --- 0.35158 0.35204 0.35291 0.35391 0.35418 Eigenvalues --- 0.35447 0.35474 0.35625 0.35705 0.35792 Eigenvalues --- 0.36005 0.36223 0.36906 0.40672 0.42211 Eigenvalues --- 0.42425 0.42616 0.44231 0.45842 0.46643 Eigenvalues --- 0.46832 0.47933 0.48364 0.49100 0.50498 Eigenvalues --- 0.51287 0.51421 0.52036 0.52742 0.53523 Eigenvalues --- 0.55032 0.56215 0.56862 0.58200 0.61259 Eigenvalues --- 0.64732 0.68179 1.28582 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 202 201 200 199 198 197 196 195 194 193 RFO step: Lambda=-1.22868600D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.58610 0.41390 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001509 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29304 0.00000 0.00000 -0.00000 -0.00000 3.29304 R2 3.24018 -0.00000 0.00000 -0.00000 -0.00000 3.24018 R3 2.53678 -0.00000 -0.00000 0.00000 0.00000 2.53678 R4 2.55221 0.00000 0.00000 -0.00000 -0.00000 2.55221 R5 1.84800 0.00000 0.00000 -0.00000 -0.00000 1.84800 R6 2.60080 0.00000 -0.00000 0.00000 0.00000 2.60080 R7 2.55997 -0.00000 -0.00000 0.00000 0.00000 2.55997 R8 2.49910 -0.00000 -0.00000 0.00000 0.00000 2.49910 R9 2.55995 0.00000 0.00000 -0.00000 -0.00000 2.55995 R10 2.49648 0.00000 -0.00000 -0.00000 -0.00000 2.49648 R11 2.53354 0.00000 0.00000 -0.00000 -0.00000 2.53354 R12 2.74557 -0.00000 -0.00000 0.00000 0.00000 2.74557 R13 2.45942 0.00000 -0.00000 0.00000 0.00000 2.45942 R14 2.60205 0.00000 0.00000 0.00000 0.00000 2.60205 R15 2.19169 0.00000 -0.00000 0.00000 0.00000 2.19169 R16 2.04129 0.00000 0.00000 -0.00000 -0.00000 2.04129 R17 2.04008 -0.00000 -0.00000 0.00000 0.00000 2.04008 R18 2.86815 -0.00000 0.00000 0.00000 0.00000 2.86815 R19 2.05300 0.00000 -0.00000 0.00000 0.00000 2.05300 R20 2.06547 0.00000 0.00000 0.00000 0.00000 2.06547 R21 2.96815 0.00000 0.00000 -0.00000 -0.00000 2.96815 R22 2.77704 0.00000 -0.00000 0.00000 0.00000 2.77704 R23 2.79643 0.00000 -0.00000 0.00000 0.00000 2.79643 R24 2.77796 0.00000 -0.00000 -0.00000 -0.00000 2.77796 R25 2.99340 -0.00000 -0.00000 0.00000 0.00000 2.99341 R26 2.54433 0.00000 0.00000 -0.00000 -0.00000 2.54433 R27 2.04475 0.00000 0.00000 -0.00000 -0.00000 2.04475 R28 2.73856 0.00000 -0.00000 0.00000 0.00000 2.73856 R29 2.55135 -0.00000 0.00000 0.00000 0.00000 2.55135 R30 2.05689 0.00000 0.00000 0.00000 0.00000 2.05689 R31 2.52421 -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 3.14146 -0.00000 0.00000 -0.00000 -0.00000 3.14146 D111 -3.13897 0.00000 0.00000 0.00000 0.00000 -3.13897 D112 0.00159 -0.00000 0.00000 -0.00000 -0.00000 0.00159 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 0.000015 0.000004 NO Predicted change in Energy=-1.101250D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.698674 5.255598 7.297042 2 9 0 -1.098354 8.020887 3.889309 3 9 0 3.916396 9.708271 4.006327 4 8 0 3.114794 5.639109 4.848438 5 1 0 3.293420 5.419489 3.912392 6 7 0 5.245551 7.458531 0.932335 7 7 0 4.379148 6.034009 2.446597 8 7 0 4.970315 7.082083 3.068841 9 7 0 2.057567 7.509874 8.469823 10 7 0 -0.507769 9.397717 15.390444 11 6 0 4.568106 6.309411 1.168433 12 6 0 5.475825 7.918188 2.150780 13 6 0 4.955351 7.170355 4.518974 14 6 0 3.553399 6.928324 5.047690 15 6 0 2.441491 8.032678 4.942343 16 6 0 1.081362 7.560695 4.600126 17 6 0 0.136002 8.437691 4.212876 18 6 0 0.376386 9.857409 4.376432 19 6 0 1.664966 10.258637 4.339132 20 6 0 2.680467 9.398545 4.454194 21 6 0 3.101104 7.551019 6.299585 22 6 0 2.320491 6.882249 7.360420 23 6 0 1.044249 5.475800 8.866499 24 6 0 1.333894 6.725477 9.339877 25 6 0 0.939471 7.282816 10.648340 26 6 0 0.403383 6.470797 11.655532 27 6 0 0.027314 7.009774 12.875239 28 6 0 0.189720 8.380497 13.107020 29 6 0 0.730856 9.201251 12.111641 30 6 0 1.101382 8.651351 10.894483 31 6 0 -0.196019 8.943299 14.369938 32 1 0 4.204381 5.657439 0.387745 33 1 0 5.989665 8.831468 2.410289 34 1 0 0.851261 6.506414 4.679771 35 1 0 -0.454221 10.488467 4.687233 36 1 0 3.741246 8.326373 6.707727 37 1 0 0.481671 4.685458 9.341293 38 1 0 0.286149 5.404485 11.497223 39 1 0 -0.385560 6.374034 13.650061 40 1 0 0.857237 10.262461 12.293512 41 1 0 1.520988 9.280570 10.118827 42 1 0 5.341394 8.145038 4.803976 43 1 0 5.601845 6.391956 4.932243 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.204116 0.000000 3 F 5.964343 5.292322 0.000000 4 O 2.854494 4.933904 4.231997 0.000000 5 H 3.745121 5.104457 4.334810 0.977917 0.000000 6 N 7.612013 7.021756 4.034527 4.815214 4.104784 7 N 5.596220 6.002677 4.018345 2.742878 1.924837 8 N 5.649546 6.195423 2.981022 2.948236 2.507543 9 N 2.566316 5.585881 5.311402 4.210929 5.164031 10 N 9.355677 11.598300 12.217521 11.763673 12.728748 11 C 6.848650 6.514681 4.475557 4.012961 3.153743 12 C 6.916666 6.800946 3.013183 4.248062 3.756284 13 C 4.689339 6.145504 2.789848 2.416798 2.489074 14 C 3.361190 4.916741 2.990704 1.376282 1.906063 15 C 3.715986 3.693172 2.420554 2.488238 2.935190 16 C 3.601097 2.338417 3.605843 2.808736 3.154512 17 C 4.698908 1.342407 3.993547 4.136328 4.378256 18 C 5.608482 2.405194 3.562428 5.051309 5.331000 19 C 5.812122 3.584104 2.341495 4.868412 5.123605 20 C 5.119541 4.061591 1.350569 3.804922 4.062284 21 C 2.868917 4.864735 3.252302 2.400295 3.206103 22 C 1.742603 5.003359 4.667253 2.913137 3.869774 23 C 1.714631 5.986705 7.055800 4.523123 5.441059 24 C 2.542987 6.107585 6.634239 4.952254 5.916328 25 C 3.989636 7.098026 7.672109 6.408796 7.374690 26 C 4.706477 8.060534 9.018472 7.374279 8.331494 27 C 6.081682 9.112431 10.053081 8.708662 9.671043 28 C 6.767405 9.314217 9.923392 9.180165 10.146019 29 C 6.299620 8.505645 8.723580 8.433631 9.385954 30 C 4.982918 7.369449 7.515855 7.048552 7.999972 31 C 8.198467 10.559765 11.175938 10.608399 11.573837 32 H 7.360600 6.779811 5.439330 4.591875 3.648233 33 H 7.421577 7.285914 2.759450 4.939697 4.600832 34 H 3.022045 2.592191 4.483355 2.429866 2.781083 35 H 6.231289 2.672179 4.491618 6.023299 6.351356 36 H 3.734842 5.608789 3.039388 3.327279 4.057637 37 H 2.446451 6.583744 8.092457 5.294198 6.157735 38 H 4.433837 8.163501 9.370955 7.229289 8.159262 39 H 6.779070 9.924337 11.073643 9.500588 10.453145 40 H 7.123300 8.915134 8.851160 9.049922 9.981610 41 H 4.918784 6.874201 6.579025 6.601323 7.521256 42 H 5.275760 6.505565 2.260654 3.352522 3.523881 43 H 4.703012 6.973793 3.833537 2.599851 2.704554 6 7 8 9 10 6 N 0.000000 7 N 2.252311 0.000000 8 N 2.186807 1.354668 0.000000 9 N 8.184106 6.621719 6.151237 0.000000 10 N 15.681137 14.238669 13.681867 7.618392 0.000000 11 C 1.354677 1.321081 2.090537 7.813719 15.413233 12 C 1.322467 2.200077 1.340690 7.195937 14.604148 13 C 3.609881 2.432702 1.452894 4.911378 12.369143 14 C 4.481144 2.871820 2.438676 3.779775 11.382598 15 C 4.926719 3.738708 3.287642 3.586619 10.941860 16 C 5.550099 4.224199 4.206883 3.991255 11.060333 17 C 6.150463 5.186687 5.149473 4.761812 11.237176 18 C 6.428467 5.862146 5.524167 5.009305 11.059002 19 C 5.680444 5.366187 4.757044 4.977192 11.295728 20 C 4.769361 4.270371 3.539577 4.481111 11.391506 21 C 5.780534 4.333617 3.761856 2.408442 9.953793 22 C 7.085785 5.394742 5.047688 1.301468 8.877383 23 C 9.194190 7.255915 7.183800 2.306864 7.768658 24 C 9.301891 7.567629 7.257866 1.376944 6.866000 25 C 10.628921 8.981063 8.587014 2.459193 5.390256 26 C 11.807166 10.040019 9.744835 3.736944 4.831834 27 C 13.040872 11.342273 10.981982 4.876445 3.509251 28 C 13.214930 11.691960 11.193972 5.074488 2.595237 29 C 12.181807 10.805301 10.209609 4.228919 3.510462 30 C 10.855475 9.431914 8.869719 2.845388 4.833229 31 C 14.573414 13.098175 12.564631 6.476475 1.159791 32 H 2.150476 2.100290 3.131220 8.565063 16.164004 33 H 2.150119 3.228136 2.129111 7.343429 14.526586 34 H 5.853169 4.201931 4.460168 4.102024 11.176990 35 H 7.467741 6.944357 6.606681 5.430385 10.758780 36 H 6.030857 4.880479 4.037370 2.570297 9.725816 37 H 10.054604 8.034038 8.076843 3.349663 7.731533 38 H 11.850385 9.953028 9.787409 4.090934 5.633239 39 H 13.950846 12.179313 11.880612 5.838996 3.490920 40 H 12.497827 11.280311 10.588993 4.861906 3.493138 41 H 10.078880 8.807517 8.150675 2.478406 5.649737 42 H 3.933202 3.307506 2.068397 4.962397 12.159573 43 H 4.154972 2.793126 2.085036 5.130898 12.479421 11 12 13 14 15 11 C 0.000000 12 C 2.092157 0.000000 13 C 3.480992 2.537418 0.000000 14 C 4.057255 3.614920 1.517758 0.000000 15 C 4.662031 4.124696 2.691158 1.570679 0.000000 16 C 5.049714 5.043651 3.894451 2.590594 1.479808 17 C 5.782884 5.747681 4.992591 3.828016 2.451823 18 C 6.360036 5.892232 5.311073 4.373047 2.813283 19 C 5.837631 4.978879 4.516244 3.893484 2.433465 20 C 4.888983 3.912954 3.184984 2.686306 1.470031 21 C 5.479270 4.794445 2.598791 1.469544 1.584042 22 C 6.612156 6.178160 3.885783 2.621241 2.680527 23 C 8.507215 8.408628 6.088449 4.794681 4.887629 24 C 8.798052 8.382200 6.045988 4.836343 4.719518 25 C 10.197212 9.653535 7.328647 6.190764 5.947837 26 C 11.284955 10.870370 8.493543 7.334542 7.187508 27 C 12.576112 12.063396 9.702500 8.585478 8.354964 28 C 12.883691 12.173571 9.895970 8.853018 8.476638 29 C 11.951611 11.107643 8.922975 7.939291 7.462618 30 C 10.587677 9.804368 7.595626 6.570098 6.132423 31 C 14.279846 13.510311 11.257062 10.248052 9.831849 32 H 1.080203 3.136216 4.463174 4.873810 5.430829 33 H 3.150208 1.079563 2.876743 4.063648 4.431580 34 H 5.116956 5.456693 4.160557 2.759515 2.219742 35 H 7.420931 6.943009 6.348357 5.372668 3.805408 36 H 5.952781 4.892969 2.757003 2.178427 2.211832 37 H 9.280723 9.332503 7.031593 5.735938 5.864771 38 H 11.217751 10.982142 8.579960 7.388740 7.383722 39 H 13.428850 12.998989 10.608309 9.477522 9.304175 40 H 12.375966 11.388679 9.316604 8.419483 7.843563 41 H 9.910714 8.999256 6.899726 5.948124 5.403753 42 H 4.145440 2.666268 1.086398 2.176399 2.905375 43 H 3.904062 3.175186 1.093001 2.120648 3.560886 16 17 18 19 20 16 C 0.000000 17 C 1.346399 0.000000 18 C 2.412867 1.449183 0.000000 19 C 2.772653 2.381074 1.350117 0.000000 20 C 2.440517 2.730526 2.350615 1.335754 0.000000 21 C 2.639623 3.732609 4.054878 3.638277 2.644948 22 C 3.100799 4.135024 4.640615 4.577979 3.861020 23 C 4.748695 5.590521 6.309140 6.614974 6.126465 24 C 4.819398 5.536493 5.946562 6.131906 5.729611 25 C 6.056257 6.587450 6.803119 7.013413 6.773095 26 C 7.171213 7.702811 8.028398 8.334809 8.100376 27 C 8.360145 8.779937 8.969983 9.279124 9.146553 28 C 8.592691 8.894489 8.856595 9.087332 9.061547 29 C 7.696566 7.957849 7.771078 7.899526 7.904201 30 C 6.388181 6.754367 6.668222 6.773007 6.673015 31 C 9.949499 10.175057 10.051538 10.286421 10.334573 32 H 5.578511 6.238040 6.942832 6.575190 5.731858 33 H 5.522833 6.137569 6.035493 4.945732 3.930638 34 H 1.082034 2.111733 3.398041 3.854521 3.429475 35 H 3.307181 2.186105 1.088457 2.159849 3.326936 36 H 3.478969 4.385710 4.370502 3.695243 2.711681 37 H 5.577211 6.363914 7.170077 7.581697 7.136640 38 H 7.269907 7.892058 8.398948 8.757979 8.443312 39 H 9.244531 9.674253 9.935525 10.295057 10.154415 40 H 8.157081 8.315446 7.942005 7.995287 8.094778 41 H 5.797180 6.124449 5.883703 5.863635 5.783284 42 H 4.304751 5.247013 5.269375 4.266087 2.962121 43 H 4.680921 5.880303 6.294737 5.549957 4.219308 21 22 23 24 25 21 C 0.000000 22 C 1.477153 0.000000 23 C 3.889246 2.423874 0.000000 24 C 3.612191 2.217251 1.367359 0.000000 25 C 4.863770 3.588606 2.539929 1.475897 0.000000 26 C 6.093501 4.721503 3.029758 2.508580 1.400429 27 C 7.278761 5.973956 4.411035 3.779784 2.421913 28 C 7.450192 6.309385 5.210518 4.270784 2.795020 29 C 6.490095 5.520762 4.950570 3.765075 2.421810 30 C 5.130566 4.135886 3.768302 2.485931 1.399889 31 C 8.828367 7.727490 6.621907 5.706215 4.230465 32 H 6.304976 7.325803 9.050343 9.461557 10.889504 33 H 5.010983 6.462669 8.797744 8.609912 9.786126 34 H 2.962564 3.079897 4.316029 4.690150 6.019501 35 H 4.885551 5.277287 6.696156 6.245362 6.910382 36 H 1.085143 2.128391 4.478823 3.909786 4.946452 37 H 4.932024 3.482960 1.080076 2.210874 2.943505 38 H 6.288642 4.841020 2.738705 2.738053 2.162304 39 H 8.220196 6.865900 5.072834 4.653786 3.404691 40 H 6.950829 6.156488 5.889950 4.632647 3.404650 41 H 4.480483 3.741652 4.033842 2.677736 2.146991 42 H 2.758369 4.154021 6.488018 6.216880 7.367288 43 H 3.076810 4.111413 6.090106 6.144418 7.430015 26 27 28 29 30 26 C 0.000000 27 C 1.385499 0.000000 28 C 2.408199 1.399635 0.000000 29 C 2.787589 2.425000 1.399015 0.000000 30 C 2.412719 2.787793 2.408279 1.386057 0.000000 31 C 3.720289 2.454083 1.435446 2.454699 3.721193 32 H 11.919403 13.236850 13.612953 12.730817 11.357097 33 H 11.056846 12.181271 12.176320 11.041197 9.793329 34 H 6.990215 8.252148 8.658426 7.906284 6.579206 35 H 8.089150 8.909356 8.703505 7.627789 6.657691 36 H 6.250222 7.318807 7.318963 6.247411 4.960183 37 H 2.923913 4.254135 5.283867 5.303707 4.304039 38 H 1.084356 2.131403 3.384877 3.871783 3.401476 39 H 2.147077 1.083965 2.156788 3.406799 3.871741 40 H 3.871655 3.406926 2.156191 1.084074 2.147689 41 H 3.391951 3.871096 3.392890 2.145205 1.083341 42 H 8.609928 9.730033 9.774237 8.704861 7.438301 43 H 8.498991 9.723594 10.003617 9.119343 7.804315 31 32 33 34 35 31 C 0.000000 32 H 15.022055 0.000000 33 H 13.465081 4.165620 0.000000 34 H 10.046618 5.512319 6.079442 0.000000 35 H 9.808618 7.970383 7.032338 4.190594 0.000000 36 H 8.636674 6.876036 4.876318 3.972010 5.134100 37 H 6.623877 9.745221 9.775798 5.018193 7.497405 38 H 4.583469 11.782912 11.262623 6.929014 8.530591 39 H 2.674934 14.052405 13.153514 9.056122 9.862330 40 H 2.676019 13.196852 11.227985 8.489816 7.721819 41 H 4.597153 10.724814 8.921453 6.142296 5.904462 42 H 11.081868 5.194617 2.573165 4.781402 6.252554 43 H 11.366383 4.810913 3.530138 4.758665 7.315556 36 37 38 39 40 36 H 0.000000 37 H 5.551285 0.000000 38 H 6.588960 2.281066 0.000000 39 H 8.308920 4.708382 2.454777 0.000000 40 H 6.577761 6.321362 4.955820 4.301701 0.000000 41 H 4.180388 4.774913 4.295211 4.955047 2.476678 42 H 2.493516 7.494855 8.824153 10.685863 8.982444 43 H 3.218096 6.969078 8.504745 10.575901 9.574988 41 42 43 41 H 0.000000 42 H 6.643235 0.000000 43 H 7.204036 1.776959 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3249930 0.0642613 0.0618947 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.0094811128 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2862.9753600153 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ 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-94797.chk" B after Tr= 0.000016 -0.000010 0.000007 Rot= 1.000000 0.000000 0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36561243. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2688. Iteration 1 A*A^-1 deviation from orthogonality is 3.00D-15 for 2788 1258. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2688. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2497 1744. Error on total polarization charges = 0.00838 SCF Done: E(RwB97XD) = -1754.31092692 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 0.000001624 -0.000000247 0.000000106 2 9 -0.000000216 -0.000002467 -0.000000270 3 9 -0.000001353 0.000001067 0.000000028 4 8 0.000001411 0.000000586 0.000000199 5 1 0.000001663 0.000000598 0.000000132 6 7 0.000000309 0.000001811 0.000000186 7 7 0.000001336 0.000001249 0.000000139 8 7 0.000000493 0.000001809 0.000000146 9 7 -0.000000030 -0.000000023 -0.000000121 10 7 -0.000001524 -0.000001458 -0.000000228 11 6 0.000001191 0.000001353 0.000000122 12 6 0.000000023 0.000002049 0.000000105 13 6 0.000000290 0.000001840 0.000000135 14 6 0.000000599 0.000000953 0.000000164 15 6 -0.000000422 0.000000085 0.000000099 16 6 0.000000192 -0.000000871 0.000000002 17 6 -0.000000365 -0.000001530 -0.000000109 18 6 -0.000001577 -0.000001443 -0.000000256 19 6 -0.000001757 -0.000000517 -0.000000231 20 6 -0.000001055 0.000000211 -0.000000010 21 6 0.000000104 0.000000596 0.000000045 22 6 0.000000369 0.000000211 -0.000000001 23 6 0.000001332 -0.000000699 0.000000076 24 6 0.000000521 -0.000000435 0.000000055 25 6 0.000000016 -0.000000667 -0.000000036 26 6 0.000000525 -0.000000954 -0.000000007 27 6 0.000000203 -0.000001270 -0.000000091 28 6 -0.000000748 -0.000001055 -0.000000160 29 6 -0.000001314 -0.000000704 -0.000000214 30 6 -0.000000921 -0.000000496 -0.000000106 31 6 -0.000001371 -0.000001143 -0.000000040 32 1 0.000001638 0.000001065 0.000000190 33 1 -0.000000678 0.000002417 0.000000086 34 1 0.000000845 -0.000000998 0.000000006 35 1 -0.000001926 -0.000001930 -0.000000295 36 1 -0.000000488 0.000001053 0.000000004 37 1 0.000001946 -0.000001067 0.000000109 38 1 0.000001330 -0.000001060 0.000000050 39 1 0.000000587 -0.000001424 -0.000000015 40 1 -0.000002081 -0.000000607 -0.000000188 41 1 -0.000001340 -0.000000272 -0.000000121 42 1 -0.000000277 0.000002098 0.000000109 43 1 0.000000894 0.000002285 0.000000204 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002467 RMS 0.000000965 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000427 RMS 0.000000103 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= 9.09D-12 DEPred=-1.10D-12 R=-8.26D+00 Trust test=-8.26D+00 RLast= 2.71D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 0 -1 0 -1 -1 0 0 0 -1 -1 0 -1 0 0 0 ITU= -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 ITU= -1 0 0 -1 0 0 0 -1 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 0 ITU= -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 -1 ITU= 0 -1 -1 0 -1 -1 0 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 0 Eigenvalues --- 0.00221 0.00268 0.00364 0.00982 0.01164 Eigenvalues --- 0.01276 0.01558 0.01590 0.01688 0.01818 Eigenvalues --- 0.01867 0.01975 0.01990 0.02057 0.02102 Eigenvalues --- 0.02117 0.02144 0.02158 0.02165 0.02198 Eigenvalues --- 0.02212 0.02226 0.02257 0.02274 0.02391 Eigenvalues --- 0.02466 0.02530 0.02553 0.02601 0.02808 Eigenvalues --- 0.03241 0.03550 0.05079 0.05411 0.05500 Eigenvalues --- 0.05827 0.06322 0.06630 0.07126 0.07309 Eigenvalues --- 0.07927 0.08263 0.09242 0.10426 0.12347 Eigenvalues --- 0.13162 0.15153 0.15855 0.15914 0.15969 Eigenvalues --- 0.15994 0.16002 0.16010 0.16038 0.16131 Eigenvalues --- 0.16734 0.17801 0.19288 0.20636 0.20838 Eigenvalues --- 0.22017 0.22683 0.22863 0.22987 0.23846 Eigenvalues --- 0.24036 0.24290 0.24661 0.24779 0.25018 Eigenvalues --- 0.25125 0.25535 0.25858 0.26033 0.28261 Eigenvalues --- 0.29539 0.30095 0.30459 0.30981 0.32474 Eigenvalues --- 0.33237 0.34041 0.34414 0.34843 0.35014 Eigenvalues --- 0.35158 0.35204 0.35291 0.35391 0.35418 Eigenvalues --- 0.35447 0.35474 0.35625 0.35705 0.35792 Eigenvalues --- 0.36005 0.36223 0.36906 0.40672 0.42211 Eigenvalues --- 0.42425 0.42616 0.44231 0.45842 0.46643 Eigenvalues --- 0.46832 0.47933 0.48364 0.49100 0.50498 Eigenvalues --- 0.51287 0.51421 0.52036 0.52742 0.53523 Eigenvalues --- 0.55032 0.56215 0.56862 0.58200 0.61259 Eigenvalues --- 0.64732 0.68179 1.28582 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 203 202 201 200 199 198 197 196 195 194 RFO step: Lambda=-2.56150422D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.56900 0.43100 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002599 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29304 -0.00000 0.00000 -0.00000 -0.00000 3.29304 R2 3.24018 0.00000 0.00000 0.00000 0.00000 3.24018 R3 2.53678 0.00000 -0.00000 0.00000 0.00000 2.53678 R4 2.55221 -0.00000 0.00000 0.00000 0.00000 2.55221 R5 1.84800 0.00000 0.00000 0.00000 0.00000 1.84800 R6 2.60080 -0.00000 -0.00000 -0.00000 -0.00000 2.60080 R7 2.55997 -0.00000 -0.00000 -0.00000 -0.00000 2.55997 R8 2.49910 -0.00000 -0.00000 -0.00000 -0.00000 2.49910 R9 2.55995 0.00000 0.00000 0.00000 0.00000 2.55995 R10 2.49648 0.00000 0.00000 0.00000 0.00000 2.49648 R11 2.53354 0.00000 0.00000 0.00000 0.00000 2.53354 R12 2.74557 0.00000 -0.00000 -0.00000 -0.00000 2.74557 R13 2.45942 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0.00000 0.00000 2.52421 R32 2.79141 -0.00000 0.00000 0.00000 0.00000 2.79142 R33 2.05062 -0.00000 0.00000 0.00000 0.00000 2.05062 R34 2.58393 0.00000 -0.00000 -0.00000 -0.00000 2.58393 R35 2.04105 0.00000 -0.00000 0.00000 0.00000 2.04105 R36 2.78904 0.00000 -0.00000 -0.00000 -0.00000 2.78904 R37 2.64643 0.00000 0.00000 -0.00000 -0.00000 2.64643 R38 2.64541 0.00000 0.00000 0.00000 0.00000 2.64541 R39 2.61821 -0.00000 -0.00000 -0.00000 -0.00000 2.61821 R40 2.04914 -0.00000 0.00000 0.00000 0.00000 2.04914 R41 2.64493 0.00000 0.00000 0.00000 0.00000 2.64493 R42 2.04840 0.00000 0.00000 0.00000 0.00000 2.04840 R43 2.64376 0.00000 0.00000 0.00000 0.00000 2.64376 R44 2.71260 0.00000 -0.00000 0.00000 0.00000 2.71260 R45 2.61927 -0.00000 -0.00000 -0.00000 -0.00000 2.61927 R46 2.04860 0.00000 0.00000 0.00000 0.00000 2.04860 R47 2.04722 -0.00000 -0.00000 0.00000 0.00000 2.04722 A1 1.55382 0.00000 0.00000 0.00000 0.00000 1.55382 A2 1.86579 0.00000 0.00000 0.00000 0.00000 1.86580 A3 1.79398 0.00000 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0.00090 0.00000 0.00000 0.00000 0.00000 0.00090 D110 3.14146 0.00000 0.00000 0.00000 0.00000 3.14146 D111 -3.13897 -0.00000 -0.00000 -0.00000 -0.00000 -3.13897 D112 0.00159 0.00000 0.00000 0.00000 0.00000 0.00159 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 0.000026 0.000004 NO Predicted change in Energy=-3.282407D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.698655 5.255604 7.297041 2 9 0 -1.098342 8.020890 3.889241 3 9 0 3.916412 9.708276 4.006359 4 8 0 3.114778 5.639115 4.848439 5 1 0 3.293416 5.419490 3.912396 6 7 0 5.245552 7.458531 0.932348 7 7 0 4.379164 6.033998 2.446607 8 7 0 4.970317 7.082079 3.068853 9 7 0 2.057545 7.509881 8.469821 10 7 0 -0.507723 9.397698 15.390474 11 6 0 4.568120 6.309403 1.168444 12 6 0 5.475821 7.918190 2.150793 13 6 0 4.955344 7.170352 4.518986 14 6 0 3.553388 6.928328 5.047695 15 6 0 2.441482 8.032687 4.942342 16 6 0 1.081358 7.560704 4.600108 17 6 0 0.136008 8.437698 4.212828 18 6 0 0.376390 9.857416 4.376371 19 6 0 1.664972 10.258645 4.339095 20 6 0 2.680468 9.398551 4.454191 21 6 0 3.101087 7.551024 6.299585 22 6 0 2.320468 6.882256 7.360417 23 6 0 1.044233 5.475804 8.866500 24 6 0 1.333878 6.725481 9.339877 25 6 0 0.939464 7.282816 10.648345 26 6 0 0.403400 6.470791 11.655545 27 6 0 0.027345 7.009763 12.875258 28 6 0 0.189739 8.380488 13.107036 29 6 0 0.730849 9.201249 12.111649 30 6 0 1.101363 8.651353 10.894485 31 6 0 -0.195986 8.943285 14.369962 32 1 0 4.204405 5.657427 0.387755 33 1 0 5.989650 8.831475 2.410304 34 1 0 0.851253 6.506425 4.679762 35 1 0 -0.454223 10.488479 4.687145 36 1 0 3.741230 8.326375 6.707730 37 1 0 0.481659 4.685459 9.341296 38 1 0 0.286177 5.404477 11.497238 39 1 0 -0.385509 6.374018 13.650087 40 1 0 0.857221 10.262460 12.293519 41 1 0 1.520949 9.280577 10.118823 42 1 0 5.341391 8.145031 4.803991 43 1 0 5.601830 6.391947 4.932258 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.204142 0.000000 3 F 5.964337 5.292328 0.000000 4 O 2.854494 4.933892 4.231996 0.000000 5 H 3.745123 5.104445 4.334817 0.977917 0.000000 6 N 7.612009 7.021713 4.034540 4.815209 4.104779 7 N 5.596225 6.002666 4.018369 2.742881 1.924839 8 N 5.649545 6.195403 2.981031 2.948236 2.507541 9 N 2.566316 5.585917 5.311386 4.210928 5.164033 10 N 9.355678 11.598396 12.217508 11.763672 12.728750 11 C 6.848651 6.514653 4.475581 4.012960 3.153742 12 C 6.916662 6.800909 3.013186 4.248058 3.756279 13 C 4.689336 6.145495 2.789844 2.416797 2.489070 14 C 3.361190 4.916736 2.990699 1.376282 1.906064 15 C 3.715991 3.693171 2.420553 2.488239 2.935196 16 C 3.601109 2.338417 3.605847 2.808731 3.154512 17 C 4.698931 1.342407 3.993551 4.136320 4.378249 18 C 5.608508 2.405193 3.562430 5.051305 5.330994 19 C 5.812142 3.584106 2.341495 4.868411 5.123604 20 C 5.119547 4.061591 1.350570 3.804921 4.062287 21 C 2.868918 4.864744 3.252288 2.400294 3.206104 22 C 1.742603 5.003380 4.667241 2.913137 3.869776 23 C 1.714631 5.986753 7.055792 4.523123 5.441061 24 C 2.542986 6.107636 6.634227 4.952254 5.916329 25 C 3.989636 7.098091 7.672096 6.408795 7.374692 26 C 4.706477 8.060616 9.018460 7.374277 8.331494 27 C 6.081682 9.112522 10.053068 8.708660 9.671044 28 C 6.767405 9.314302 9.923378 9.180164 10.146021 29 C 6.299620 8.505715 8.723566 8.433631 9.385957 30 C 4.982918 7.369507 7.515841 7.048553 7.999975 31 C 8.198467 10.559857 11.175924 10.608398 11.573839 32 H 7.360603 6.779785 5.439358 4.591876 3.648234 33 H 7.421569 7.285871 2.759436 4.939692 4.600826 34 H 3.022051 2.592190 4.483361 2.429862 2.781086 35 H 6.231325 2.672177 4.491618 6.023298 6.351352 36 H 3.734841 5.608802 3.039365 3.327277 4.057636 37 H 2.446451 6.583799 8.092451 5.294199 6.157738 38 H 4.433837 8.163585 9.370942 7.229285 8.159261 39 H 6.779069 9.924437 11.073630 9.500584 10.453145 40 H 7.123300 8.915198 8.851146 9.049923 9.981614 41 H 4.918784 6.874241 6.579011 6.601325 7.521261 42 H 5.275757 6.505562 2.260645 3.352521 3.523878 43 H 4.703005 6.973783 3.833531 2.599848 2.704546 6 7 8 9 10 6 N 0.000000 7 N 2.252311 0.000000 8 N 2.186807 1.354668 0.000000 9 N 8.184102 6.621725 6.151236 0.000000 10 N 15.681133 14.238674 13.681862 7.618392 0.000000 11 C 1.354677 1.321081 2.090537 7.813721 15.413237 12 C 1.322467 2.200077 1.340690 7.195932 14.604139 13 C 3.609881 2.432701 1.452894 4.911376 12.369132 14 C 4.481140 2.871827 2.438676 3.779775 11.382596 15 C 4.926714 3.738724 3.287646 3.586620 10.941871 16 C 5.550082 4.224206 4.206878 3.991266 11.060367 17 C 6.150427 5.186683 5.149459 4.761842 11.237249 18 C 6.428428 5.862142 5.524153 5.009345 11.059089 19 C 5.680415 5.366189 4.757036 4.977219 11.295787 20 C 4.769351 4.270384 3.539578 4.481115 11.391525 21 C 5.780529 4.333623 3.761856 2.408443 9.953792 22 C 7.085781 5.394747 5.047688 1.301467 8.877383 23 C 9.194186 7.255920 7.183799 2.306864 7.768658 24 C 9.301887 7.567634 7.257864 1.376944 6.866000 25 C 10.628917 8.981068 8.587012 2.459193 5.390256 26 C 11.807160 10.040021 9.744829 3.736943 4.831834 27 C 13.040866 11.342275 10.981975 4.876444 3.509251 28 C 13.214927 11.691965 11.193968 5.074488 2.595237 29 C 12.181805 10.805309 10.209609 4.228919 3.510463 30 C 10.855474 9.431923 8.869721 2.845389 4.833229 31 C 14.573411 13.098181 12.564626 6.476474 1.159791 32 H 2.150476 2.100290 3.131221 8.565068 16.164014 33 H 2.150119 3.228136 2.129111 7.343419 14.526571 34 H 5.853161 4.201943 4.460168 4.102025 11.177013 35 H 7.467698 6.944353 6.606668 5.430439 10.758899 36 H 6.030852 4.880483 4.037369 2.570297 9.725810 37 H 10.054601 8.034042 8.076842 3.349663 7.731534 38 H 11.850377 9.953027 9.787399 4.090931 5.633239 39 H 13.950839 12.179313 11.880603 5.838994 3.490920 40 H 12.497827 11.280321 10.588996 4.861907 3.493138 41 H 10.078881 8.807529 8.150681 2.478408 5.649737 42 H 3.933203 3.307507 2.068397 4.962395 12.159561 43 H 4.154975 2.793117 2.085035 5.130895 12.479401 11 12 13 14 15 11 C 0.000000 12 C 2.092158 0.000000 13 C 3.480992 2.537419 0.000000 14 C 4.057257 3.614915 1.517758 0.000000 15 C 4.662038 4.124689 2.691162 1.570682 0.000000 16 C 5.049711 5.043634 3.894448 2.590592 1.479807 17 C 5.782865 5.747650 4.992585 3.828014 2.451823 18 C 6.360015 5.892197 5.311071 4.373048 2.813283 19 C 5.837620 4.978852 4.516244 3.893487 2.433467 20 C 4.888987 3.912941 3.184985 2.686306 1.470031 21 C 5.479272 4.794439 2.598791 1.469543 1.584041 22 C 6.612158 6.178155 3.885782 2.621240 2.680527 23 C 8.507217 8.408623 6.088445 4.794680 4.887635 24 C 8.798055 8.382194 6.045984 4.836342 4.719523 25 C 10.197215 9.653529 7.328642 6.190763 5.947844 26 C 11.284956 10.870360 8.493531 7.334538 7.187517 27 C 12.576114 12.063386 9.702487 8.585474 8.354974 28 C 12.883695 12.173563 9.895961 8.853016 8.476648 29 C 11.951617 11.107639 8.922972 7.939291 7.462625 30 C 10.587682 9.804364 7.595626 6.570099 6.132429 31 C 14.279850 13.510303 11.257052 10.248050 9.831859 32 H 1.080203 3.136216 4.463174 4.873813 5.430839 33 H 3.150208 1.079563 2.876745 4.063640 4.431565 34 H 5.116960 5.456683 4.160554 2.759513 2.219742 35 H 7.420906 6.942973 6.348359 5.372673 3.805410 36 H 5.952782 4.892963 2.757003 2.178426 2.211830 37 H 9.280726 9.332498 7.031587 5.735938 5.864780 38 H 11.217749 10.982130 8.579943 7.388734 7.383731 39 H 13.428850 12.998977 10.608292 9.477516 9.304187 40 H 12.375974 11.388677 9.316604 8.419485 7.843569 41 H 9.910722 8.999256 6.899732 5.948128 5.403755 42 H 4.145441 2.666268 1.086398 2.176400 2.905380 43 H 3.904058 3.175192 1.093001 2.120648 3.560889 16 17 18 19 20 16 C 0.000000 17 C 1.346399 0.000000 18 C 2.412866 1.449182 0.000000 19 C 2.772655 2.381076 1.350117 0.000000 20 C 2.440518 2.730527 2.350615 1.335755 0.000000 21 C 2.639625 3.732618 4.054894 3.638290 2.644949 22 C 3.100805 4.135044 4.640641 4.577998 3.861023 23 C 4.748715 5.590560 6.309184 6.615004 6.126474 24 C 4.819417 5.536535 5.946612 6.131940 5.729620 25 C 6.056280 6.587502 6.803181 7.013455 6.773107 26 C 7.171243 7.702874 8.028470 8.334857 8.100390 27 C 8.360179 8.780006 8.970063 9.279177 9.146570 28 C 8.592721 8.894555 8.856674 9.087385 9.061563 29 C 7.696589 7.957903 7.771147 7.899573 7.904214 30 C 6.388200 6.754414 6.668282 6.773048 6.673026 31 C 9.949532 10.175127 10.051622 10.286477 10.334591 32 H 5.578513 6.238024 6.942813 6.575182 5.731867 33 H 5.522810 6.137530 6.035450 4.945694 3.930615 34 H 1.082034 2.111733 3.398040 3.854522 3.429476 35 H 3.307181 2.186104 1.088457 2.159849 3.326935 36 H 3.478971 4.385722 4.370523 3.695260 2.711681 37 H 5.577234 6.363958 7.170125 7.581730 7.136651 38 H 7.269940 7.892123 8.399020 8.758026 8.443327 39 H 9.244568 9.674328 9.935610 10.295113 10.154433 40 H 8.157101 8.315496 7.942071 7.995332 8.094790 41 H 5.797190 6.124483 5.883750 5.863669 5.783291 42 H 4.304751 5.247013 5.269379 4.266093 2.962124 43 H 4.680917 5.880297 6.294736 5.549959 4.219309 21 22 23 24 25 21 C 0.000000 22 C 1.477153 0.000000 23 C 3.889247 2.423875 0.000000 24 C 3.612191 2.217251 1.367359 0.000000 25 C 4.863770 3.588606 2.539929 1.475897 0.000000 26 C 6.093499 4.721502 3.029759 2.508580 1.400429 27 C 7.278759 5.973955 4.411035 3.779783 2.421912 28 C 7.450191 6.309385 5.210518 4.270783 2.795020 29 C 6.490096 5.520762 4.950569 3.765075 2.421810 30 C 5.130568 4.135886 3.768302 2.485931 1.399889 31 C 8.828367 7.727490 6.621908 5.706215 4.230465 32 H 6.304979 7.325807 9.050348 9.461562 10.889511 33 H 5.010974 6.462660 8.797735 8.609902 9.786115 34 H 2.962561 3.079895 4.316040 4.690158 6.019514 35 H 4.885573 5.277323 6.696215 6.245428 6.910466 36 H 1.085143 2.128391 4.478821 3.909784 4.946449 37 H 4.932025 3.482960 1.080076 2.210874 2.943505 38 H 6.288638 4.841017 2.738707 2.738052 2.162304 39 H 8.220193 6.865898 5.072835 4.653786 3.404691 40 H 6.950832 6.156489 5.889950 4.632647 3.404650 41 H 4.480487 3.741654 4.033841 2.677736 2.146991 42 H 2.758371 4.154021 6.488014 6.216876 7.367282 43 H 3.076810 4.111411 6.090096 6.144410 7.430004 26 27 28 29 30 26 C 0.000000 27 C 1.385499 0.000000 28 C 2.408199 1.399635 0.000000 29 C 2.787589 2.425000 1.399015 0.000000 30 C 2.412719 2.787793 2.408279 1.386057 0.000000 31 C 3.720289 2.454083 1.435446 2.454699 3.721193 32 H 11.919409 13.236857 13.612962 12.730827 11.357106 33 H 11.056831 12.181255 12.176306 11.041187 9.793321 34 H 6.990235 8.252171 8.658444 7.906295 6.579213 35 H 8.089248 8.909465 8.703613 7.627884 6.657774 36 H 6.250215 7.318799 7.318958 6.247411 4.960185 37 H 2.923916 4.254137 5.283867 5.303706 4.304037 38 H 1.084356 2.131403 3.384877 3.871783 3.401476 39 H 2.147077 1.083965 2.156788 3.406799 3.871741 40 H 3.871655 3.406926 2.156191 1.084074 2.147689 41 H 3.391951 3.871096 3.392890 2.145205 1.083341 42 H 8.609915 9.730019 9.774227 8.704858 7.438301 43 H 8.498969 9.723571 10.003600 9.119335 7.804311 31 32 33 34 35 31 C 0.000000 32 H 15.022064 0.000000 33 H 13.465066 4.165620 0.000000 34 H 10.046639 5.512328 6.079426 0.000000 35 H 9.808734 7.970359 7.032294 4.190593 0.000000 36 H 8.636669 6.876038 4.876308 3.972007 5.134129 37 H 6.623878 9.745227 9.775789 5.018208 7.497468 38 H 4.583469 11.782916 11.262605 6.929038 8.530687 39 H 2.674934 14.052411 13.153496 9.056149 9.862446 40 H 2.676020 13.196863 11.227978 8.489825 7.721910 41 H 4.597153 10.724823 8.921448 6.142295 5.904529 42 H 11.081857 5.194618 2.573166 4.781402 6.252562 43 H 11.366365 4.810908 3.530149 4.758660 7.315561 36 37 38 39 40 36 H 0.000000 37 H 5.551283 0.000000 38 H 6.588950 2.281071 0.000000 39 H 8.308911 4.708385 2.454777 0.000000 40 H 6.577764 6.321361 4.955820 4.301701 0.000000 41 H 4.180395 4.774911 4.295211 4.955047 2.476678 42 H 2.493516 7.494849 8.824136 10.685845 8.982445 43 H 3.218096 6.969065 8.504717 10.575873 9.574985 41 42 43 41 H 0.000000 42 H 6.643243 0.000000 43 H 7.204042 1.776959 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3249915 0.0642612 0.0618946 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.0081194791 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2862.9739984162 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ 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-94797.chk" B after Tr= -0.000032 0.000024 -0.000017 Rot= 1.000000 -0.000001 0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36561243. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 411. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 1226 241. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 411. Iteration 1 A^-1*A deviation from orthogonality is 2.45D-15 for 2500 1753. Error on total polarization charges = 0.00838 SCF Done: E(RwB97XD) = -1754.31092692 A.U. after 3 cycles NFock= 3 Conv=0.92D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001469 -0.000000376 0.000000052 2 9 -0.000000131 -0.000002432 -0.000000084 3 9 -0.000001341 0.000001060 -0.000000169 4 8 0.000001497 0.000000417 -0.000000037 5 1 0.000001602 0.000000663 0.000000290 6 7 0.000000631 0.000001762 -0.000000058 7 7 0.000000976 0.000001555 0.000000290 8 7 0.000000630 0.000001501 0.000000057 9 7 0.000000077 0.000000047 0.000000231 10 7 -0.000001708 -0.000001310 -0.000000074 11 6 0.000001112 0.000001360 0.000000311 12 6 -0.000000288 0.000002154 0.000000244 13 6 0.000000523 0.000001747 0.000000156 14 6 0.000000549 0.000001057 -0.000000012 15 6 -0.000000005 -0.000000222 -0.000000143 16 6 -0.000000055 -0.000000794 -0.000000176 17 6 -0.000000458 -0.000001606 -0.000000128 18 6 -0.000001394 -0.000001220 -0.000000125 19 6 -0.000001927 -0.000000499 -0.000000051 20 6 -0.000001168 0.000000276 -0.000000099 21 6 -0.000000070 0.000000701 0.000000088 22 6 0.000000630 0.000000022 0.000000128 23 6 0.000001440 -0.000000681 0.000000057 24 6 0.000000528 -0.000000414 -0.000000107 25 6 0.000000081 -0.000000622 -0.000000056 26 6 0.000000559 -0.000001026 -0.000000002 27 6 0.000000049 -0.000000917 0.000000037 28 6 -0.000000884 -0.000000986 0.000000011 29 6 -0.000001368 -0.000000780 0.000000086 30 6 -0.000000856 -0.000000526 -0.000000076 31 6 -0.000001091 -0.000001495 -0.000000669 32 1 0.000001603 0.000001084 0.000000194 33 1 -0.000000643 0.000002415 0.000000105 34 1 0.000000880 -0.000001078 -0.000000035 35 1 -0.000001873 -0.000002015 -0.000000204 36 1 -0.000000553 0.000001146 0.000000045 37 1 0.000001895 -0.000001006 0.000000040 38 1 0.000001285 -0.000001044 0.000000005 39 1 0.000000515 -0.000001389 -0.000000126 40 1 -0.000002060 -0.000000676 -0.000000221 41 1 -0.000001262 -0.000000288 -0.000000107 42 1 -0.000000316 0.000002109 0.000000107 43 1 0.000000920 0.000002327 0.000000228 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002432 RMS 0.000000964 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000562 RMS 0.000000131 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= 5.18D-11 DEPred=-3.28D-11 R=-1.58D+00 Trust test=-1.58D+00 RLast= 9.79D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 0 -1 0 -1 0 -1 -1 0 0 0 -1 -1 0 -1 0 0 ITU= 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 ITU= -1 -1 0 0 -1 0 0 0 -1 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 ITU= 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 ITU= -1 0 -1 -1 0 -1 -1 0 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 Eigenvalues --- 0.00221 0.00268 0.00364 0.00982 0.01164 Eigenvalues --- 0.01276 0.01558 0.01590 0.01688 0.01818 Eigenvalues --- 0.01867 0.01975 0.01990 0.02057 0.02102 Eigenvalues --- 0.02117 0.02144 0.02158 0.02165 0.02198 Eigenvalues --- 0.02212 0.02226 0.02257 0.02274 0.02391 Eigenvalues --- 0.02466 0.02530 0.02553 0.02601 0.02808 Eigenvalues --- 0.03241 0.03550 0.05079 0.05411 0.05500 Eigenvalues --- 0.05827 0.06322 0.06630 0.07126 0.07309 Eigenvalues --- 0.07927 0.08263 0.09242 0.10426 0.12347 Eigenvalues --- 0.13162 0.15153 0.15855 0.15914 0.15969 Eigenvalues --- 0.15994 0.16002 0.16010 0.16038 0.16131 Eigenvalues --- 0.16734 0.17801 0.19288 0.20636 0.20838 Eigenvalues --- 0.22017 0.22683 0.22863 0.22987 0.23846 Eigenvalues --- 0.24036 0.24290 0.24661 0.24779 0.25018 Eigenvalues --- 0.25125 0.25535 0.25858 0.26033 0.28261 Eigenvalues --- 0.29539 0.30095 0.30459 0.30981 0.32474 Eigenvalues --- 0.33237 0.34041 0.34414 0.34843 0.35014 Eigenvalues --- 0.35158 0.35204 0.35291 0.35391 0.35418 Eigenvalues --- 0.35447 0.35474 0.35625 0.35705 0.35792 Eigenvalues --- 0.36005 0.36223 0.36906 0.40672 0.42211 Eigenvalues --- 0.42425 0.42616 0.44231 0.45842 0.46643 Eigenvalues --- 0.46832 0.47933 0.48364 0.49100 0.50498 Eigenvalues --- 0.51287 0.51421 0.52036 0.52742 0.53523 Eigenvalues --- 0.55032 0.56215 0.56862 0.58200 0.61259 Eigenvalues --- 0.64732 0.68179 1.28582 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 204 203 202 201 200 199 198 197 196 195 RFO step: Lambda=-3.67764825D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.34694 0.65306 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00004449 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29304 0.00000 0.00000 -0.00000 -0.00000 3.29304 R2 3.24018 -0.00000 -0.00000 0.00000 -0.00000 3.24018 R3 2.53678 -0.00000 -0.00000 0.00000 -0.00000 2.53678 R4 2.55221 0.00000 -0.00000 -0.00000 -0.00000 2.55221 R5 1.84800 -0.00000 -0.00000 -0.00000 -0.00000 1.84800 R6 2.60080 0.00000 0.00000 0.00000 0.00000 2.60080 R7 2.55997 0.00000 0.00000 -0.00000 0.00000 2.55997 R8 2.49910 0.00000 0.00000 0.00000 0.00000 2.49910 R9 2.55995 -0.00000 -0.00000 -0.00000 -0.00000 2.55995 R10 2.49648 -0.00000 -0.00000 0.00000 0.00000 2.49648 R11 2.53354 -0.00000 -0.00000 0.00000 -0.00000 2.53354 R12 2.74557 -0.00000 0.00000 0.00000 0.00000 2.74557 R13 2.45942 0.00000 0.00000 0.00000 0.00000 2.45942 R14 2.60205 -0.00000 -0.00000 -0.00000 -0.00000 2.60205 R15 2.19169 0.00000 0.00000 0.00000 0.00000 2.19169 R16 2.04129 -0.00000 -0.00000 -0.00000 -0.00000 2.04129 R17 2.04008 0.00000 0.00000 -0.00000 -0.00000 2.04008 R18 2.86815 -0.00000 -0.00000 -0.00000 -0.00000 2.86815 R19 2.05300 0.00000 0.00000 -0.00000 0.00000 2.05300 R20 2.06547 -0.00000 -0.00000 -0.00000 -0.00000 2.06547 R21 2.96816 0.00000 -0.00000 -0.00000 -0.00001 2.96815 R22 2.77703 0.00000 0.00000 0.00000 0.00000 2.77704 R23 2.79643 0.00000 0.00000 -0.00000 0.00000 2.79643 R24 2.77796 0.00000 0.00000 0.00000 0.00000 2.77796 R25 2.99340 -0.00000 0.00000 0.00000 0.00000 2.99341 R26 2.54433 -0.00000 -0.00000 -0.00000 -0.00000 2.54433 R27 2.04475 0.00000 -0.00000 -0.00000 -0.00000 2.04475 R28 2.73856 0.00000 0.00000 -0.00000 0.00000 2.73856 R29 2.55135 -0.00000 -0.00000 -0.00000 -0.00000 2.55135 R30 2.05689 -0.00000 -0.00000 -0.00000 -0.00000 2.05689 R31 2.52421 0.00000 -0.00000 0.00000 -0.00000 2.52421 R32 2.79142 0.00000 -0.00000 -0.00000 -0.00000 2.79141 R33 2.05062 0.00000 -0.00000 -0.00000 -0.00000 2.05062 R34 2.58393 0.00000 0.00000 0.00000 0.00000 2.58393 R35 2.04105 -0.00000 -0.00000 -0.00000 -0.00000 2.04105 R36 2.78904 0.00000 0.00000 0.00000 0.00000 2.78904 R37 2.64643 0.00000 0.00000 0.00000 0.00000 2.64643 R38 2.64541 0.00000 -0.00000 0.00000 0.00000 2.64541 R39 2.61821 0.00000 0.00000 -0.00000 -0.00000 2.61821 R40 2.04914 -0.00000 -0.00000 -0.00000 -0.00000 2.04914 R41 2.64493 -0.00000 -0.00000 0.00000 -0.00000 2.64493 R42 2.04840 -0.00000 -0.00000 -0.00000 -0.00000 2.04840 R43 2.64376 -0.00000 -0.00000 -0.00000 -0.00000 2.64376 R44 2.71260 -0.00000 -0.00000 -0.00000 -0.00000 2.71260 R45 2.61927 0.00000 0.00000 -0.00000 -0.00000 2.61927 R46 2.04860 -0.00000 -0.00000 -0.00000 -0.00000 2.04860 R47 2.04722 0.00000 -0.00000 -0.00000 -0.00000 2.04722 A1 1.55382 -0.00000 -0.00000 0.00000 0.00000 1.55382 A2 1.86580 -0.00000 -0.00000 -0.00000 -0.00000 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0.02182 D91 0.00885 0.00000 0.00000 -0.00000 -0.00000 0.00884 D92 -3.12023 -0.00000 -0.00000 -0.00000 -0.00000 -3.12024 D93 3.13425 -0.00000 -0.00000 0.00000 0.00000 3.13425 D94 -0.00632 -0.00000 -0.00000 0.00000 0.00000 -0.00632 D95 -0.00689 -0.00000 -0.00000 0.00000 0.00000 -0.00689 D96 3.13573 -0.00000 0.00000 0.00000 0.00000 3.13573 D97 -0.00478 -0.00000 -0.00000 0.00000 -0.00000 -0.00478 D98 -3.14010 -0.00000 -0.00000 0.00000 -0.00000 -3.14010 D99 3.12451 0.00000 0.00000 0.00000 0.00000 3.12451 D100 -0.01082 0.00000 0.00000 0.00000 0.00000 -0.01082 D101 -0.00135 0.00000 -0.00000 0.00000 0.00000 -0.00135 D102 -3.13954 -0.00000 -0.00000 0.00000 -0.00000 -3.13954 D103 3.13399 0.00000 0.00000 0.00000 0.00000 3.13399 D104 -0.00420 -0.00000 -0.00000 0.00000 0.00000 -0.00420 D105 0.00328 0.00000 0.00000 -0.00000 0.00000 0.00328 D106 -3.14003 -0.00000 -0.00000 -0.00000 -0.00000 -3.14003 D107 3.14146 0.00000 0.00000 -0.00000 0.00000 3.14146 D108 -0.00185 0.00000 0.00000 -0.00000 0.00000 -0.00185 D109 0.00090 -0.00000 -0.00000 -0.00000 -0.00000 0.00090 D110 3.14146 -0.00000 -0.00000 0.00000 -0.00000 3.14146 D111 -3.13897 0.00000 0.00000 -0.00000 -0.00000 -3.13897 D112 0.00159 -0.00000 -0.00000 -0.00000 -0.00000 0.00159 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000236 0.000006 NO RMS Displacement 0.000044 0.000004 NO Predicted change in Energy=-5.676489D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.698599 5.255629 7.297020 2 9 0 -1.098350 8.020838 3.889189 3 9 0 3.916378 9.708282 4.006335 4 8 0 3.114793 5.639117 4.848451 5 1 0 3.293436 5.419490 3.912410 6 7 0 5.245593 7.458530 0.932366 7 7 0 4.379181 6.034010 2.446625 8 7 0 4.970330 7.082093 3.068870 9 7 0 2.057537 7.509887 8.469822 10 7 0 -0.507653 9.397684 15.390509 11 6 0 4.568155 6.309405 1.168462 12 6 0 5.475846 7.918197 2.150811 13 6 0 4.955342 7.170375 4.519002 14 6 0 3.553384 6.928339 5.047698 15 6 0 2.441465 8.032678 4.942320 16 6 0 1.081350 7.560678 4.600072 17 6 0 0.135991 8.437660 4.212788 18 6 0 0.376354 9.857382 4.376338 19 6 0 1.664931 10.258625 4.339071 20 6 0 2.680438 9.398545 4.454168 21 6 0 3.101058 7.551040 6.299578 22 6 0 2.320442 6.882269 7.360410 23 6 0 1.044190 5.475825 8.866486 24 6 0 1.333860 6.725491 9.339874 25 6 0 0.939464 7.282820 10.648350 26 6 0 0.403357 6.470802 11.655533 27 6 0 0.027319 7.009769 12.875253 28 6 0 0.189774 8.380483 13.107057 29 6 0 0.730927 9.201236 12.111688 30 6 0 1.101422 8.651346 10.894516 31 6 0 -0.195933 8.943275 14.369990 32 1 0 4.204448 5.657424 0.387773 33 1 0 5.989674 8.831483 2.410322 34 1 0 0.851259 6.506395 4.679719 35 1 0 -0.454268 10.488433 4.687111 36 1 0 3.741185 8.326405 6.707723 37 1 0 0.481607 4.685484 9.341277 38 1 0 0.286084 5.404497 11.497205 39 1 0 -0.385569 6.374029 13.650068 40 1 0 0.857346 10.262438 12.293577 41 1 0 1.521041 9.280565 10.118867 42 1 0 5.341375 8.145062 4.804005 43 1 0 5.601834 6.391982 4.932287 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.204096 0.000000 3 F 5.964333 5.292323 0.000000 4 O 2.854498 4.933899 4.231997 0.000000 5 H 3.745123 5.104442 4.334814 0.977917 0.000000 6 N 7.612014 7.021724 4.034537 4.815215 4.104785 7 N 5.596225 6.002652 4.018353 2.742879 1.924839 8 N 5.649553 6.195405 2.981028 2.948237 2.507545 9 N 2.566316 5.585955 5.311398 4.210927 5.164031 10 N 9.355678 11.598491 12.217526 11.763670 12.728749 11 C 6.848652 6.514648 4.475567 4.012963 3.153745 12 C 6.916670 6.800922 3.013190 4.248063 3.756285 13 C 4.689351 6.145498 2.789847 2.416797 2.489074 14 C 3.361195 4.916739 2.990700 1.376283 1.906063 15 C 3.715974 3.693171 2.420554 2.488236 2.935187 16 C 3.601080 2.338417 3.605843 2.808733 3.154503 17 C 4.698888 1.342407 3.993548 4.136324 4.378245 18 C 5.608461 2.405194 3.562429 5.051306 5.330992 19 C 5.812105 3.584104 2.341496 4.868411 5.123602 20 C 5.119528 4.061590 1.350569 3.804921 4.062283 21 C 2.868918 4.864742 3.252292 2.400293 3.206101 22 C 1.742603 5.003384 4.667245 2.913136 3.869773 23 C 1.714631 5.986740 7.055793 4.523126 5.441061 24 C 2.542986 6.107662 6.634235 4.952254 5.916329 25 C 3.989637 7.098141 7.672108 6.408795 7.374692 26 C 4.706477 8.060634 9.018471 7.374276 8.331492 27 C 6.081683 9.112559 10.053082 8.708659 9.671043 28 C 6.767406 9.314381 9.923395 9.180163 10.146020 29 C 6.299621 8.505826 8.723584 8.433630 9.385958 30 C 4.982919 7.369609 7.515858 7.048552 7.999976 31 C 8.198468 10.559945 11.175942 10.608396 11.573838 32 H 7.360599 6.779772 5.439341 4.591877 3.648236 33 H 7.421582 7.285896 2.759455 4.939698 4.600833 34 H 3.022031 2.592190 4.483355 2.429862 2.781070 35 H 6.231268 2.672179 4.491618 6.023296 6.351348 36 H 3.734848 5.608797 3.039370 3.327278 4.057636 37 H 2.446450 6.583776 8.092450 5.294201 6.157738 38 H 4.433837 8.163566 9.370951 7.229286 8.159259 39 H 6.779069 9.924454 11.073642 9.500584 10.453143 40 H 7.123301 8.915338 8.851166 9.049921 9.981616 41 H 4.918786 6.874373 6.579029 6.601324 7.521263 42 H 5.275771 6.505565 2.260653 3.352522 3.523881 43 H 4.703031 6.973786 3.833536 2.599847 2.704550 6 7 8 9 10 6 N 0.000000 7 N 2.252311 0.000000 8 N 2.186807 1.354668 0.000000 9 N 8.184106 6.621719 6.151232 0.000000 10 N 15.681137 14.238666 13.681851 7.618391 0.000000 11 C 1.354677 1.321081 2.090537 7.813720 15.413239 12 C 1.322467 2.200077 1.340690 7.195933 14.604134 13 C 3.609881 2.432702 1.452894 4.911367 12.369110 14 C 4.481142 2.871820 2.438675 3.779774 11.382593 15 C 4.926714 3.738705 3.287641 3.586640 10.941901 16 C 5.550083 4.224185 4.206874 3.991301 11.060427 17 C 6.150439 5.186669 5.149461 4.761874 11.237320 18 C 6.428447 5.862132 5.524158 5.009363 11.059148 19 C 5.680432 5.366179 4.757040 4.977229 11.295824 20 C 4.769357 4.270369 3.539577 4.481129 11.391553 21 C 5.780532 4.333616 3.761856 2.408441 9.953789 22 C 7.085784 5.394742 5.047688 1.301468 8.877382 23 C 9.194192 7.255919 7.183802 2.306864 7.768660 24 C 9.301892 7.567630 7.257863 1.376944 6.866001 25 C 10.628922 8.981063 8.587007 2.459193 5.390256 26 C 11.807166 10.040018 9.744829 3.736945 4.831834 27 C 13.040871 11.342271 10.981973 4.876446 3.509251 28 C 13.214931 11.691958 11.193959 5.074487 2.595237 29 C 12.181809 10.805301 10.209596 4.228917 3.510462 30 C 10.855478 9.431915 8.869709 2.845386 4.833229 31 C 14.573415 13.098173 12.564616 6.476473 1.159791 32 H 2.150476 2.100290 3.131220 8.565067 16.164020 33 H 2.150119 3.228136 2.129111 7.343423 14.526565 34 H 5.853152 4.201915 4.460158 4.102071 11.177085 35 H 7.467720 6.944342 6.606672 5.430452 10.758965 36 H 6.030854 4.880479 4.037370 2.570285 9.725792 37 H 10.054607 8.034042 8.076847 3.349663 7.731538 38 H 11.850384 9.953027 9.787406 4.090936 5.633239 39 H 13.950844 12.179310 11.880604 5.838996 3.490921 40 H 12.497829 11.280311 10.588978 4.861903 3.493137 41 H 10.078884 8.807519 8.150665 2.478402 5.649737 42 H 3.933203 3.307506 2.068397 4.962384 12.159534 43 H 4.154973 2.793124 2.085035 5.130878 12.479362 11 12 13 14 15 11 C 0.000000 12 C 2.092158 0.000000 13 C 3.480992 2.537418 0.000000 14 C 4.057255 3.614919 1.517758 0.000000 15 C 4.662026 4.124693 2.691160 1.570679 0.000000 16 C 5.049697 5.043639 3.894448 2.590593 1.479808 17 C 5.782860 5.747664 4.992587 3.828015 2.451823 18 C 6.360016 5.892217 5.311073 4.373046 2.813283 19 C 5.837620 4.978871 4.516245 3.893484 2.433465 20 C 4.888980 3.912951 3.184986 2.686304 1.470031 21 C 5.479269 4.794444 2.598793 1.469544 1.584042 22 C 6.612157 6.178159 3.885782 2.621241 2.680531 23 C 8.507218 8.408629 6.088450 4.794683 4.887633 24 C 8.798055 8.382197 6.045979 4.836342 4.719535 25 C 10.197217 9.653530 7.328631 6.190762 5.947863 26 C 11.284957 10.870365 8.493530 7.334541 7.187529 27 C 12.576115 12.063389 9.702481 8.585475 8.354991 28 C 12.883697 12.173561 9.895943 8.853014 8.476675 29 C 11.951619 11.107633 8.922945 7.939286 7.462660 30 C 10.587684 9.804359 7.595600 6.570095 6.132463 31 C 14.279851 13.510299 11.257032 10.248047 9.831888 32 H 1.080203 3.136216 4.463174 4.873809 5.430823 33 H 3.150208 1.079563 2.876744 4.063647 4.431579 34 H 5.116937 5.456680 4.160553 2.759515 2.219742 35 H 7.420909 6.942995 6.348358 5.372668 3.805408 36 H 5.952779 4.892967 2.757006 2.178426 2.211831 37 H 9.280727 9.332505 7.031595 5.735941 5.864774 38 H 11.217751 10.982140 8.579954 7.388740 7.383734 39 H 13.428851 12.998982 10.608292 9.477519 9.304198 40 H 12.375976 11.388666 9.316568 8.419478 7.843612 41 H 9.910724 8.999247 6.899697 5.948121 5.403799 42 H 4.145440 2.666268 1.086398 2.176399 2.905381 43 H 3.904061 3.175188 1.093001 2.120647 3.560887 16 17 18 19 20 16 C 0.000000 17 C 1.346399 0.000000 18 C 2.412866 1.449183 0.000000 19 C 2.772654 2.381075 1.350117 0.000000 20 C 2.440517 2.730526 2.350615 1.335754 0.000000 21 C 2.639628 3.732615 4.054883 3.638279 2.644945 22 C 3.100815 4.135044 4.640631 4.577987 3.861021 23 C 4.748713 5.590545 6.309158 6.614982 6.126466 24 C 4.819442 5.536553 5.946616 6.131940 5.729626 25 C 6.056319 6.587540 6.803205 7.013468 6.773122 26 C 7.171264 7.702887 8.028470 8.334854 8.100397 27 C 8.360209 8.780033 8.970077 9.279184 9.146582 28 C 8.592775 8.894615 8.856720 9.087414 9.061587 29 C 7.696661 7.957990 7.771221 7.899621 7.904248 30 C 6.388269 6.754495 6.668350 6.773090 6.673056 31 C 9.949589 10.175194 10.051676 10.286511 10.334617 32 H 5.578493 6.238012 6.942809 6.575177 5.731855 33 H 5.522825 6.137555 6.035483 4.945726 3.930637 34 H 1.082034 2.111733 3.398041 3.854521 3.429475 35 H 3.307181 2.186105 1.088457 2.159849 3.326936 36 H 3.478973 4.385715 4.370507 3.695243 2.711675 37 H 5.577226 6.363935 7.170092 7.581703 7.136640 38 H 7.269939 7.892106 8.398993 8.758006 8.443324 39 H 9.244588 9.674339 9.935609 10.295111 10.154441 40 H 8.157188 8.315607 7.942172 7.995398 8.094833 41 H 5.797279 6.124592 5.883848 5.863732 5.783333 42 H 4.304754 5.247015 5.269381 4.266094 2.962126 43 H 4.680917 5.880299 6.294737 5.549958 4.219309 21 22 23 24 25 21 C 0.000000 22 C 1.477153 0.000000 23 C 3.889247 2.423875 0.000000 24 C 3.612191 2.217251 1.367359 0.000000 25 C 4.863769 3.588606 2.539930 1.475897 0.000000 26 C 6.093501 4.721504 3.029758 2.508581 1.400429 27 C 7.278760 5.973957 4.411035 3.779784 2.421913 28 C 7.450189 6.309385 5.210519 4.270784 2.795020 29 C 6.490091 5.520761 4.950572 3.765075 2.421810 30 C 5.130562 4.135885 3.768304 2.485931 1.399889 31 C 8.828364 7.727490 6.621909 5.706215 4.230465 32 H 6.304974 7.325804 9.050347 9.461563 10.889513 33 H 5.010983 6.462668 8.797744 8.609907 9.786117 34 H 2.962571 3.079917 4.316054 4.690198 6.019566 35 H 4.885558 5.277306 6.696178 6.245426 6.910486 36 H 1.085143 2.128389 4.478822 3.909777 4.946438 37 H 4.932024 3.482960 1.080076 2.210875 2.943507 38 H 6.288644 4.841022 2.738703 2.738053 2.162304 39 H 8.220196 6.865901 5.072833 4.653786 3.404691 40 H 6.950824 6.156487 5.889952 4.632648 3.404650 41 H 4.480478 3.741651 4.033844 2.677736 2.146991 42 H 2.758373 4.154021 6.488018 6.216870 7.367269 43 H 3.076813 4.111410 6.090105 6.144400 7.429984 26 27 28 29 30 26 C 0.000000 27 C 1.385499 0.000000 28 C 2.408199 1.399635 0.000000 29 C 2.787589 2.425000 1.399015 0.000000 30 C 2.412719 2.787793 2.408279 1.386057 0.000000 31 C 3.720289 2.454083 1.435446 2.454698 3.721193 32 H 11.919408 13.236858 13.612966 12.730834 11.357112 33 H 11.056839 12.181260 12.176304 11.041179 9.793314 34 H 6.990270 8.252215 8.658510 7.906378 6.579293 35 H 8.089239 8.909473 8.703663 7.627968 6.657848 36 H 6.250214 7.318795 7.318942 6.247384 4.960158 37 H 2.923913 4.254136 5.283870 5.303712 4.304043 38 H 1.084356 2.131402 3.384877 3.871783 3.401476 39 H 2.147077 1.083965 2.156788 3.406799 3.871741 40 H 3.871655 3.406926 2.156191 1.084074 2.147689 41 H 3.391951 3.871096 3.392890 2.145205 1.083341 42 H 8.609913 9.730012 9.774206 8.704824 7.438269 43 H 8.498965 9.723558 10.003569 9.119289 7.804268 31 32 33 34 35 31 C 0.000000 32 H 15.022069 0.000000 33 H 13.465062 4.165620 0.000000 34 H 10.046709 5.512298 6.079433 0.000000 35 H 9.808792 7.970357 7.032328 4.190594 0.000000 36 H 8.636652 6.876034 4.876317 3.972016 5.134108 37 H 6.623881 9.745227 9.775799 5.018215 7.497422 38 H 4.583468 11.782913 11.262620 6.929049 8.530646 39 H 2.674934 14.052411 13.153505 9.056182 9.862436 40 H 2.676019 13.196872 11.227963 8.489920 7.722029 41 H 4.597152 10.724832 8.921436 6.142391 5.904640 42 H 11.081832 5.194617 2.573166 4.781403 6.252562 43 H 11.366328 4.810912 3.530141 4.758660 7.315558 36 37 38 39 40 36 H 0.000000 37 H 5.551284 0.000000 38 H 6.588961 2.281061 0.000000 39 H 8.308912 4.708382 2.454777 0.000000 40 H 6.577729 6.321367 4.955819 4.301701 0.000000 41 H 4.180355 4.774918 4.295211 4.955047 2.476677 42 H 2.493519 7.494856 8.824148 10.685844 8.982400 43 H 3.218102 6.969078 8.504732 10.575869 9.574925 41 42 43 41 H 0.000000 42 H 6.643198 0.000000 43 H 7.203985 1.776959 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3249905 0.0642610 0.0618947 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.0076497357 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2862.9735286786 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ 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-94797.chk" B after Tr= 0.000002 -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= 36561243. Iteration 1 A*A^-1 deviation from unit magnitude is 2.89D-15 for 202. Iteration 1 A*A^-1 deviation from orthogonality is 3.11D-15 for 1807 1314. Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 202. Iteration 1 A^-1*A deviation from orthogonality is 3.60D-15 for 1957 1833. Error on total polarization charges = 0.00838 SCF Done: E(RwB97XD) = -1754.31092692 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 0.000001728 -0.000000341 0.000000138 2 9 -0.000000194 -0.000002436 -0.000000157 3 9 -0.000001512 0.000001091 0.000000020 4 8 0.000001540 0.000000615 0.000000163 5 1 0.000001637 0.000000593 0.000000148 6 7 0.000000243 0.000001899 0.000000136 7 7 0.000001525 0.000001213 0.000000145 8 7 0.000000283 0.000001905 0.000000227 9 7 -0.000000027 -0.000000024 -0.000000092 10 7 -0.000001722 -0.000001401 -0.000000271 11 6 0.000001045 0.000001416 0.000000192 12 6 0.000000168 0.000001836 0.000000110 13 6 0.000000421 0.000001881 0.000000132 14 6 0.000000247 0.000000408 0.000000054 15 6 -0.000000076 0.000000588 0.000000073 16 6 0.000000093 -0.000000900 0.000000003 17 6 -0.000000496 -0.000001743 -0.000000119 18 6 -0.000001459 -0.000001335 -0.000000245 19 6 -0.000001516 -0.000000487 -0.000000155 20 6 -0.000001185 0.000000185 -0.000000235 21 6 0.000000126 0.000000644 -0.000000002 22 6 0.000000418 0.000000160 0.000000089 23 6 0.000001441 -0.000000604 0.000000013 24 6 0.000000458 -0.000000482 0.000000070 25 6 0.000000076 -0.000000609 -0.000000024 26 6 0.000000633 -0.000000933 -0.000000076 27 6 0.000000162 -0.000001082 -0.000000035 28 6 -0.000000900 -0.000001084 -0.000000195 29 6 -0.000001378 -0.000000729 -0.000000140 30 6 -0.000000929 -0.000000628 -0.000000116 31 6 -0.000001083 -0.000001237 -0.000000029 32 1 0.000001623 0.000001073 0.000000171 33 1 -0.000000707 0.000002467 0.000000115 34 1 0.000000833 -0.000001046 0.000000016 35 1 -0.000002001 -0.000001888 -0.000000258 36 1 -0.000000496 0.000001068 0.000000067 37 1 0.000001875 -0.000001045 0.000000090 38 1 0.000001344 -0.000001098 0.000000036 39 1 0.000000569 -0.000001419 -0.000000027 40 1 -0.000002127 -0.000000608 -0.000000203 41 1 -0.000001326 -0.000000260 -0.000000149 42 1 -0.000000332 0.000002112 0.000000094 43 1 0.000000976 0.000002263 0.000000223 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002467 RMS 0.000000969 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000197 RMS 0.000000056 Search for a local minimum. Step number 205 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 205 DE= -1.96D-11 DEPred=-5.68D-11 R= 3.44D-01 Trust test= 3.44D-01 RLast= 1.45D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 0 -1 0 -1 0 -1 -1 0 0 0 -1 -1 0 -1 0 ITU= 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 ITU= 0 -1 -1 0 0 -1 0 0 0 -1 -1 -1 0 -1 -1 0 0 -1 0 -1 ITU= -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 ITU= -1 -1 0 -1 -1 0 -1 -1 0 0 -1 0 0 -1 -1 0 -1 -1 0 -1 Eigenvalues --- 0.00221 0.00268 0.00364 0.00982 0.01164 Eigenvalues --- 0.01276 0.01558 0.01590 0.01688 0.01818 Eigenvalues --- 0.01867 0.01975 0.01990 0.02057 0.02102 Eigenvalues --- 0.02117 0.02144 0.02158 0.02165 0.02198 Eigenvalues --- 0.02212 0.02226 0.02257 0.02274 0.02391 Eigenvalues --- 0.02466 0.02530 0.02553 0.02601 0.02808 Eigenvalues --- 0.03241 0.03550 0.05079 0.05411 0.05500 Eigenvalues --- 0.05827 0.06322 0.06630 0.07126 0.07309 Eigenvalues --- 0.07927 0.08263 0.09242 0.10426 0.12347 Eigenvalues --- 0.13162 0.15153 0.15855 0.15914 0.15969 Eigenvalues --- 0.15994 0.16002 0.16010 0.16038 0.16131 Eigenvalues --- 0.16734 0.17801 0.19288 0.20636 0.20838 Eigenvalues --- 0.22017 0.22683 0.22863 0.22987 0.23846 Eigenvalues --- 0.24036 0.24290 0.24661 0.24779 0.25018 Eigenvalues --- 0.25125 0.25535 0.25858 0.26033 0.28261 Eigenvalues --- 0.29539 0.30095 0.30459 0.30981 0.32474 Eigenvalues --- 0.33237 0.34041 0.34414 0.34843 0.35014 Eigenvalues --- 0.35158 0.35204 0.35291 0.35391 0.35418 Eigenvalues --- 0.35447 0.35474 0.35625 0.35705 0.35792 Eigenvalues --- 0.36005 0.36223 0.36906 0.40672 0.42211 Eigenvalues --- 0.42425 0.42616 0.44231 0.45842 0.46643 Eigenvalues --- 0.46832 0.47933 0.48364 0.49100 0.50498 Eigenvalues --- 0.51287 0.51421 0.52036 0.52742 0.53523 Eigenvalues --- 0.55032 0.56215 0.56862 0.58200 0.61259 Eigenvalues --- 0.64732 0.68179 1.28582 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 205 204 203 202 201 200 199 198 197 196 RFO step: Lambda=-5.96397544D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.67712 0.32288 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00004098 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29304 -0.00000 0.00000 0.00000 0.00000 3.29304 R2 3.24018 -0.00000 0.00000 -0.00000 -0.00000 3.24018 R3 2.53678 0.00000 0.00000 0.00000 0.00000 2.53678 R4 2.55221 -0.00000 0.00000 -0.00000 -0.00000 2.55221 R5 1.84800 0.00000 0.00000 -0.00000 -0.00000 1.84800 R6 2.60080 -0.00000 -0.00000 -0.00000 -0.00000 2.60080 R7 2.55997 -0.00000 -0.00000 0.00000 0.00000 2.55997 R8 2.49910 -0.00000 -0.00000 0.00000 0.00000 2.49910 R9 2.55995 -0.00000 0.00000 -0.00000 -0.00000 2.55995 R10 2.49648 -0.00000 -0.00000 -0.00000 -0.00000 2.49648 R11 2.53354 -0.00000 0.00000 -0.00000 -0.00000 2.53354 R12 2.74557 -0.00000 -0.00000 0.00000 -0.00000 2.74557 R13 2.45942 -0.00000 -0.00000 -0.00000 -0.00000 2.45942 R14 2.60205 0.00000 0.00000 0.00000 0.00000 2.60205 R15 2.19169 -0.00000 -0.00000 0.00000 0.00000 2.19169 R16 2.04129 0.00000 0.00000 0.00000 0.00000 2.04129 R17 2.04008 0.00000 0.00000 0.00000 0.00000 2.04008 R18 2.86815 0.00000 0.00000 0.00000 0.00000 2.86815 R19 2.05300 -0.00000 -0.00000 0.00000 0.00000 2.05300 R20 2.06547 0.00000 0.00000 0.00000 0.00000 2.06547 R21 2.96815 0.00000 0.00000 -0.00000 -0.00000 2.96815 R22 2.77704 -0.00000 -0.00000 0.00000 0.00000 2.77704 R23 2.79643 0.00000 -0.00000 0.00000 0.00000 2.79643 R24 2.77796 -0.00000 -0.00000 0.00000 0.00000 2.77796 R25 2.99341 0.00000 -0.00000 -0.00000 -0.00000 2.99340 R26 2.54433 -0.00000 0.00000 -0.00000 -0.00000 2.54433 R27 2.04475 0.00000 0.00000 0.00000 0.00000 2.04475 R28 2.73856 0.00000 -0.00000 0.00000 0.00000 2.73856 R29 2.55135 0.00000 0.00000 -0.00000 -0.00000 2.55135 R30 2.05689 0.00000 0.00000 0.00000 0.00000 2.05689 R31 2.52421 -0.00000 0.00000 -0.00000 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0.00090 0.00000 0.00000 -0.00000 0.00000 0.00090 D110 3.14146 -0.00000 0.00000 -0.00000 -0.00000 3.14146 D111 -3.13897 0.00000 0.00000 0.00000 0.00000 -3.13897 D112 0.00159 -0.00000 0.00000 0.00000 0.00000 0.00159 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000172 0.000006 NO RMS Displacement 0.000041 0.000004 NO Predicted change in Energy=-1.801727D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.698655 5.255606 7.297037 2 9 0 -1.098353 8.020877 3.889278 3 9 0 3.916391 9.708273 4.006326 4 8 0 3.114792 5.639111 4.848440 5 1 0 3.293422 5.419489 3.912396 6 7 0 5.245567 7.458530 0.932344 7 7 0 4.379155 6.034010 2.446603 8 7 0 4.970319 7.082085 3.068849 9 7 0 2.057557 7.509878 8.469822 10 7 0 -0.507736 9.397707 15.390462 11 6 0 4.568120 6.309411 1.168440 12 6 0 5.475835 7.918188 2.150790 13 6 0 4.955348 7.170359 4.518982 14 6 0 3.553393 6.928328 5.047692 15 6 0 2.441484 8.032679 4.942337 16 6 0 1.081358 7.560692 4.600112 17 6 0 0.135999 8.437685 4.212853 18 6 0 0.376378 9.857404 4.376407 19 6 0 1.664958 10.258635 4.339115 20 6 0 2.680460 9.398545 4.454186 21 6 0 3.101091 7.551024 6.299583 22 6 0 2.320477 6.882254 7.360417 23 6 0 1.044234 5.475806 8.866496 24 6 0 1.333884 6.725481 9.339875 25 6 0 0.939468 7.282817 10.648342 26 6 0 0.403380 6.470798 11.655534 27 6 0 0.027320 7.009772 12.875245 28 6 0 0.189735 8.380493 13.107030 29 6 0 0.730870 9.201248 12.111651 30 6 0 1.101387 8.651350 10.894489 31 6 0 -0.195994 8.943292 14.369953 32 1 0 4.204399 5.657437 0.387751 33 1 0 5.989674 8.831468 2.410301 34 1 0 0.851259 6.506411 4.679758 35 1 0 -0.454232 10.488461 4.687202 36 1 0 3.741230 8.326380 6.707726 37 1 0 0.481655 4.685464 9.341289 38 1 0 0.286139 5.404487 11.497221 39 1 0 -0.385552 6.374031 13.650066 40 1 0 0.857257 10.262456 12.293526 41 1 0 1.520991 9.280571 10.118833 42 1 0 5.341388 8.145043 4.803984 43 1 0 5.601840 6.391961 4.932256 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.204114 0.000000 3 F 5.964342 5.292322 0.000000 4 O 2.854495 4.933902 4.231997 0.000000 5 H 3.745121 5.104453 4.334810 0.977917 0.000000 6 N 7.612015 7.021753 4.034528 4.815215 4.104785 7 N 5.596222 6.002670 4.018344 2.742878 1.924838 8 N 5.649547 6.195419 2.981022 2.948237 2.507544 9 N 2.566316 5.585899 5.311402 4.210928 5.164031 10 N 9.355678 11.598350 12.217525 11.763672 12.728748 11 C 6.848651 6.514675 4.475557 4.012962 3.153745 12 C 6.916668 6.800944 3.013185 4.248063 3.756286 13 C 4.689341 6.145503 2.789848 2.416798 2.489074 14 C 3.361191 4.916740 2.990703 1.376282 1.906063 15 C 3.715984 3.693172 2.420554 2.488238 2.935189 16 C 3.601095 2.338417 3.605843 2.808736 3.154510 17 C 4.698906 1.342407 3.993547 4.136327 4.378253 18 C 5.608479 2.405194 3.562428 5.051309 5.330998 19 C 5.812120 3.584104 2.341495 4.868412 5.123603 20 C 5.119540 4.061591 1.350569 3.804921 4.062283 21 C 2.868918 4.864737 3.252301 2.400295 3.206103 22 C 1.742603 5.003365 4.667253 2.913137 3.869774 23 C 1.714631 5.986716 7.055800 4.523124 5.441059 24 C 2.542987 6.107605 6.634240 4.952254 5.916328 25 C 3.989637 7.098056 7.672111 6.408796 7.374691 26 C 4.706477 8.060563 9.018474 7.374278 8.331493 27 C 6.081683 9.112468 10.053084 8.708661 9.671043 28 C 6.767406 9.314260 9.923395 9.180165 10.146019 29 C 6.299620 8.505689 8.723584 8.433631 9.385955 30 C 4.982918 7.369487 7.515858 7.048552 7.999973 31 C 8.198467 10.559813 11.175941 10.608398 11.573837 32 H 7.360601 6.779802 5.439329 4.591876 3.648235 33 H 7.421578 7.285915 2.759453 4.939698 4.600833 34 H 3.022043 2.592191 4.483354 2.429865 2.781080 35 H 6.231287 2.672180 4.491618 6.023298 6.351354 36 H 3.734843 5.608792 3.039386 3.327279 4.057637 37 H 2.446451 6.583755 8.092457 5.294199 6.157736 38 H 4.433837 8.163523 9.370955 7.229288 8.159261 39 H 6.779070 9.924373 11.073645 9.500586 10.453145 40 H 7.123301 8.915182 8.851164 9.049922 9.981612 41 H 4.918785 6.874238 6.579028 6.601323 7.521258 42 H 5.275761 6.505564 2.260655 3.352522 3.523881 43 H 4.703014 6.973791 3.833537 2.599850 2.704554 6 7 8 9 10 6 N 0.000000 7 N 2.252311 0.000000 8 N 2.186807 1.354668 0.000000 9 N 8.184107 6.621719 6.151235 0.000000 10 N 15.681138 14.238667 13.681862 7.618392 0.000000 11 C 1.354677 1.321081 2.090537 7.813720 15.413234 12 C 1.322467 2.200077 1.340690 7.195937 14.604144 13 C 3.609881 2.432702 1.452894 4.911375 12.369133 14 C 4.481144 2.871820 2.438676 3.779775 11.382597 15 C 4.926720 3.738707 3.287643 3.586623 10.941870 16 C 5.550099 4.224196 4.206882 3.991265 11.060357 17 C 6.150461 5.186682 5.149471 4.761826 11.237214 18 C 6.428465 5.862142 5.524165 5.009319 11.059041 19 C 5.680443 5.366183 4.757043 4.977201 11.295754 20 C 4.769361 4.270369 3.539577 4.481116 11.391520 21 C 5.780535 4.333616 3.761856 2.408442 9.953791 22 C 7.085786 5.394742 5.047688 1.301468 8.877383 23 C 9.194191 7.255916 7.183800 2.306864 7.768658 24 C 9.301893 7.567629 7.257865 1.376944 6.866000 25 C 10.628922 8.981063 8.587012 2.459193 5.390256 26 C 11.807167 10.040019 9.744833 3.736944 4.831834 27 C 13.040872 11.342272 10.981979 4.876445 3.509251 28 C 13.214931 11.691959 11.193968 5.074488 2.595237 29 C 12.181808 10.805301 10.209606 4.228918 3.510462 30 C 10.855477 9.431914 8.869717 2.845388 4.833229 31 C 14.573415 13.098174 12.564626 6.476474 1.159791 32 H 2.150476 2.100290 3.131220 8.565065 16.164009 33 H 2.150119 3.228136 2.129111 7.343428 14.526581 34 H 5.853169 4.201928 4.460167 4.102034 11.177014 35 H 7.467740 6.944353 6.606680 5.430400 10.758828 36 H 6.030856 4.880479 4.037370 2.570294 9.725809 37 H 10.054606 8.034039 8.076844 3.349663 7.731535 38 H 11.850385 9.953027 9.787406 4.090934 5.633239 39 H 13.950846 12.179312 11.880609 5.838995 3.490920 40 H 12.497829 11.280311 10.588990 4.861905 3.493138 41 H 10.078883 8.807518 8.150674 2.478406 5.649737 42 H 3.933202 3.307506 2.068397 4.962393 12.159561 43 H 4.154972 2.793126 2.085036 5.130892 12.479404 11 12 13 14 15 11 C 0.000000 12 C 2.092157 0.000000 13 C 3.480992 2.537418 0.000000 14 C 4.057255 3.614921 1.517758 0.000000 15 C 4.662031 4.124698 2.691159 1.570679 0.000000 16 C 5.049711 5.043651 3.894450 2.590593 1.479808 17 C 5.782880 5.747681 4.992590 3.828015 2.451824 18 C 6.360032 5.892232 5.311073 4.373047 2.813283 19 C 5.837628 4.978880 4.516244 3.893484 2.433464 20 C 4.888981 3.912955 3.184985 2.686305 1.470031 21 C 5.479270 4.794445 2.598791 1.469544 1.584042 22 C 6.612157 6.178160 3.885782 2.621241 2.680528 23 C 8.507216 8.408629 6.088448 4.794681 4.887630 24 C 8.798054 8.382199 6.045985 4.836342 4.719522 25 C 10.197214 9.653534 7.328642 6.190763 5.947843 26 C 11.284956 10.870368 8.493537 7.334541 7.187514 27 C 12.576113 12.063394 9.702493 8.585476 8.354971 28 C 12.883693 12.173569 9.895961 8.853017 8.476647 29 C 11.951614 11.107641 8.922967 7.939290 7.462628 30 C 10.587679 9.804367 7.595620 6.570097 6.132432 31 C 14.279847 13.510308 11.257053 10.248050 9.831858 32 H 1.080203 3.136216 4.463174 4.873809 5.430828 33 H 3.150208 1.079563 2.876743 4.063649 4.431583 34 H 5.116954 5.456693 4.160556 2.759515 2.219743 35 H 7.420927 6.943009 6.348358 5.372668 3.805408 36 H 5.952780 4.892969 2.757003 2.178427 2.211831 37 H 9.280725 9.332504 7.031592 5.735939 5.864773 38 H 11.217751 10.982141 8.579955 7.388739 7.383726 39 H 13.428851 12.998987 10.608302 9.477520 9.304182 40 H 12.375969 11.388677 9.316596 8.419482 7.843575 41 H 9.910717 8.999255 6.899720 5.948124 5.403763 42 H 4.145440 2.666267 1.086398 2.176399 2.905376 43 H 3.904062 3.175185 1.093001 2.120648 3.560886 16 17 18 19 20 16 C 0.000000 17 C 1.346399 0.000000 18 C 2.412867 1.449183 0.000000 19 C 2.772653 2.381074 1.350117 0.000000 20 C 2.440517 2.730526 2.350616 1.335754 0.000000 21 C 2.639624 3.732610 4.054880 3.638278 2.644948 22 C 3.100802 4.135029 4.640619 4.577981 3.861021 23 C 4.748701 5.590529 6.309146 6.614977 6.126467 24 C 4.819409 5.536509 5.946577 6.131915 5.729616 25 C 6.056272 6.587473 6.803141 7.013428 6.773103 26 C 7.171227 7.702833 8.028419 8.334823 8.100383 27 C 8.360163 8.779964 8.970010 9.279141 9.146563 28 C 8.592712 8.894522 8.856628 9.087355 9.061558 29 C 7.696589 7.957883 7.771113 7.899550 7.904214 30 C 6.388201 6.754397 6.668253 6.773027 6.673026 31 C 9.949522 10.175093 10.051575 10.286446 10.334586 32 H 5.578508 6.238034 6.942827 6.575185 5.731856 33 H 5.522836 6.137571 6.035496 4.945735 3.930641 34 H 1.082034 2.111733 3.398041 3.854520 3.429475 35 H 3.307181 2.186106 1.088457 2.159849 3.326936 36 H 3.478970 4.385712 4.370505 3.695244 2.711681 37 H 5.577216 6.363922 7.170084 7.581701 7.136642 38 H 7.269917 7.892075 8.398964 8.757989 8.443317 39 H 9.244548 9.674279 9.935551 10.295074 10.154424 40 H 8.157105 8.315484 7.942045 7.995314 8.094792 41 H 5.797201 6.124480 5.883735 5.863657 5.783296 42 H 4.304751 5.247013 5.269376 4.266088 2.962122 43 H 4.680920 5.880302 6.294737 5.549957 4.219308 21 22 23 24 25 21 C 0.000000 22 C 1.477153 0.000000 23 C 3.889246 2.423874 0.000000 24 C 3.612191 2.217251 1.367359 0.000000 25 C 4.863770 3.588606 2.539929 1.475897 0.000000 26 C 6.093501 4.721503 3.029758 2.508580 1.400429 27 C 7.278760 5.973956 4.411035 3.779784 2.421913 28 C 7.450191 6.309385 5.210518 4.270784 2.795020 29 C 6.490094 5.520762 4.950570 3.765075 2.421810 30 C 5.130565 4.135886 3.768303 2.485931 1.399889 31 C 8.828366 7.727490 6.621908 5.706215 4.230465 32 H 6.304975 7.325804 9.050345 9.461559 10.889507 33 H 5.010984 6.462669 8.797744 8.609911 9.786124 34 H 2.962566 3.079901 4.316036 4.690161 6.019517 35 H 4.885553 5.277292 6.696164 6.245378 6.910408 36 H 1.085143 2.128390 4.478822 3.909783 4.946448 37 H 4.932024 3.482960 1.080076 2.210874 2.943505 38 H 6.288642 4.841020 2.738705 2.738053 2.162304 39 H 8.220195 6.865900 5.072834 4.653786 3.404691 40 H 6.950828 6.156488 5.889950 4.632647 3.404650 41 H 4.480482 3.741652 4.033842 2.677736 2.146991 42 H 2.758369 4.154020 6.488016 6.216876 7.367282 43 H 3.076810 4.111411 6.090104 6.144412 7.430006 26 27 28 29 30 26 C 0.000000 27 C 1.385499 0.000000 28 C 2.408199 1.399635 0.000000 29 C 2.787589 2.425000 1.399015 0.000000 30 C 2.412719 2.787793 2.408279 1.386057 0.000000 31 C 3.720289 2.454083 1.435446 2.454698 3.721193 32 H 11.919405 13.236853 13.612957 12.730822 11.357101 33 H 11.056843 12.181268 12.176316 11.041193 9.793327 34 H 6.990230 8.252166 8.658447 7.906306 6.579226 35 H 8.089176 8.909389 8.703546 7.627832 6.657728 36 H 6.250219 7.318802 7.318957 6.247405 4.960178 37 H 2.923914 4.254136 5.283868 5.303708 4.304039 38 H 1.084356 2.131403 3.384877 3.871783 3.401476 39 H 2.147077 1.083965 2.156788 3.406798 3.871741 40 H 3.871655 3.406926 2.156191 1.084074 2.147689 41 H 3.391951 3.871096 3.392890 2.145205 1.083341 42 H 8.609922 9.730025 9.774227 8.704851 7.438293 43 H 8.498981 9.723581 10.003603 9.119329 7.804303 31 32 33 34 35 31 C 0.000000 32 H 15.022059 0.000000 33 H 13.465076 4.165620 0.000000 34 H 10.046641 5.512316 6.079444 0.000000 35 H 9.808664 7.970376 7.032341 4.190594 0.000000 36 H 8.636668 6.876035 4.876318 3.972011 5.134103 37 H 6.623879 9.745224 9.775798 5.018200 7.497412 38 H 4.583469 11.782914 11.262621 6.929026 8.530610 39 H 2.674934 14.052408 13.153511 9.056139 9.862362 40 H 2.676019 13.196857 11.227982 8.489840 7.721868 41 H 4.597153 10.724818 8.921451 6.142316 5.904500 42 H 11.081857 5.194617 2.573165 4.781402 6.252555 43 H 11.366367 4.810914 3.530137 4.758663 7.315557 36 37 38 39 40 36 H 0.000000 37 H 5.551284 0.000000 38 H 6.588958 2.281066 0.000000 39 H 8.308916 4.708383 2.454777 0.000000 40 H 6.577755 6.321363 4.955819 4.301700 0.000000 41 H 4.180382 4.774914 4.295211 4.955047 2.476677 42 H 2.493515 7.494853 8.824148 10.685855 8.982433 43 H 3.218096 6.969075 8.504737 10.575888 9.574973 41 42 43 41 H 0.000000 42 H 6.643227 0.000000 43 H 7.204025 1.776959 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3249922 0.0642612 0.0618947 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.0089262253 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2862.9748051396 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ 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-94797.chk" B after Tr= 0.000020 -0.000006 0.000005 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36561243. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2934. Iteration 1 A*A^-1 deviation from orthogonality is 2.59D-15 for 3459 2684. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2934. Iteration 1 A^-1*A deviation from orthogonality is 2.40D-15 for 1957 1833. Error on total polarization charges = 0.00838 SCF Done: E(RwB97XD) = -1754.31092692 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 0.000001579 -0.000000268 0.000000105 2 9 -0.000000170 -0.000002428 -0.000000179 3 9 -0.000001197 0.000001087 -0.000000070 4 8 0.000001422 0.000000621 0.000000215 5 1 0.000001659 0.000000617 0.000000110 6 7 0.000000272 0.000001850 0.000000226 7 7 0.000001289 0.000001243 0.000000131 8 7 0.000000549 0.000001815 0.000000159 9 7 0.000000015 -0.000000003 -0.000000030 10 7 -0.000001545 -0.000001437 -0.000000218 11 6 0.000001151 0.000001308 0.000000115 12 6 0.000000043 0.000002084 0.000000096 13 6 0.000000338 0.000001833 0.000000119 14 6 0.000000591 0.000000917 0.000000118 15 6 -0.000000365 -0.000000053 0.000000024 16 6 0.000000222 -0.000000912 -0.000000002 17 6 -0.000000487 -0.000001467 -0.000000170 18 6 -0.000001522 -0.000001449 -0.000000162 19 6 -0.000001906 -0.000000419 -0.000000240 20 6 -0.000001152 0.000000167 0.000000061 21 6 0.000000089 0.000000579 0.000000020 22 6 0.000000404 0.000000189 0.000000004 23 6 0.000001336 -0.000000708 0.000000073 24 6 0.000000507 -0.000000446 0.000000035 25 6 0.000000040 -0.000000697 -0.000000026 26 6 0.000000543 -0.000000978 0.000000013 27 6 0.000000163 -0.000001238 -0.000000116 28 6 -0.000000769 -0.000001009 -0.000000101 29 6 -0.000001317 -0.000000728 -0.000000181 30 6 -0.000000902 -0.000000465 -0.000000097 31 6 -0.000001380 -0.000001189 -0.000000142 32 1 0.000001636 0.000001061 0.000000191 33 1 -0.000000681 0.000002414 0.000000084 34 1 0.000000850 -0.000000986 0.000000005 35 1 -0.000001886 -0.000001963 -0.000000301 36 1 -0.000000474 0.000001091 0.000000020 37 1 0.000001938 -0.000001046 0.000000102 38 1 0.000001309 -0.000001047 0.000000035 39 1 0.000000543 -0.000001421 -0.000000034 40 1 -0.000002056 -0.000000618 -0.000000188 41 1 -0.000001299 -0.000000281 -0.000000110 42 1 -0.000000286 0.000002094 0.000000109 43 1 0.000000904 0.000002284 0.000000198 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002428 RMS 0.000000962 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 0.000000047 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= -6.37D-12 DEPred=-1.80D-11 R= 3.53D-01 Trust test= 3.53D-01 RLast= 9.71D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 0 0 -1 0 -1 0 -1 -1 0 0 0 -1 -1 0 -1 ITU= 0 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= -1 0 -1 -1 0 0 -1 0 0 0 -1 -1 -1 0 -1 -1 0 0 -1 0 ITU= -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 ITU= 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 0 0 -1 -1 0 -1 -1 0 Eigenvalues --- 0.00221 0.00268 0.00364 0.00982 0.01164 Eigenvalues --- 0.01276 0.01558 0.01590 0.01688 0.01818 Eigenvalues --- 0.01867 0.01975 0.01990 0.02057 0.02102 Eigenvalues --- 0.02117 0.02144 0.02158 0.02165 0.02198 Eigenvalues --- 0.02212 0.02226 0.02257 0.02274 0.02391 Eigenvalues --- 0.02466 0.02530 0.02553 0.02601 0.02808 Eigenvalues --- 0.03241 0.03550 0.05079 0.05411 0.05500 Eigenvalues --- 0.05827 0.06322 0.06630 0.07126 0.07309 Eigenvalues --- 0.07927 0.08263 0.09242 0.10426 0.12347 Eigenvalues --- 0.13162 0.15153 0.15855 0.15914 0.15969 Eigenvalues --- 0.15994 0.16002 0.16010 0.16038 0.16131 Eigenvalues --- 0.16734 0.17801 0.19288 0.20636 0.20838 Eigenvalues --- 0.22017 0.22683 0.22863 0.22987 0.23846 Eigenvalues --- 0.24036 0.24290 0.24661 0.24779 0.25018 Eigenvalues --- 0.25125 0.25535 0.25858 0.26033 0.28261 Eigenvalues --- 0.29539 0.30095 0.30459 0.30981 0.32474 Eigenvalues --- 0.33237 0.34041 0.34414 0.34843 0.35014 Eigenvalues --- 0.35158 0.35204 0.35291 0.35391 0.35418 Eigenvalues --- 0.35447 0.35474 0.35625 0.35705 0.35792 Eigenvalues --- 0.36005 0.36223 0.36906 0.40672 0.42211 Eigenvalues --- 0.42425 0.42616 0.44231 0.45842 0.46643 Eigenvalues --- 0.46832 0.47933 0.48364 0.49100 0.50498 Eigenvalues --- 0.51287 0.51421 0.52036 0.52742 0.53523 Eigenvalues --- 0.55032 0.56215 0.56862 0.58200 0.61259 Eigenvalues --- 0.64732 0.68179 1.28582 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 206 205 204 203 202 201 200 199 198 197 RFO step: Lambda=-4.39644806D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.21486833D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004539 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29304 0.00000 0.00000 -0.00000 -0.00000 3.29304 R2 3.24018 0.00000 0.00000 0.00000 0.00000 3.24018 R3 2.53678 0.00000 0.00000 -0.00000 -0.00000 2.53678 R4 2.55221 0.00000 0.00000 0.00000 0.00000 2.55221 R5 1.84800 0.00000 0.00000 0.00000 0.00000 1.84800 R6 2.60080 -0.00000 0.00000 0.00000 0.00000 2.60080 R7 2.55997 0.00000 0.00000 -0.00000 -0.00000 2.55997 R8 2.49910 -0.00000 0.00000 -0.00000 -0.00000 2.49910 R9 2.55995 0.00000 0.00000 0.00000 0.00000 2.55995 R10 2.49648 -0.00000 0.00000 0.00000 0.00000 2.49648 R11 2.53354 0.00000 0.00000 0.00000 0.00000 2.53354 R12 2.74557 0.00000 0.00000 -0.00000 -0.00000 2.74557 R13 2.45942 -0.00000 0.00000 0.00000 0.00000 2.45942 R14 2.60205 0.00000 0.00000 -0.00000 -0.00000 2.60205 R15 2.19169 -0.00000 0.00000 -0.00000 -0.00000 2.19169 R16 2.04129 0.00000 0.00000 -0.00000 -0.00000 2.04129 R17 2.04008 -0.00000 0.00000 -0.00000 -0.00000 2.04008 R18 2.86815 0.00000 0.00000 -0.00000 -0.00000 2.86815 R19 2.05300 0.00000 0.00000 -0.00000 -0.00000 2.05300 R20 2.06547 -0.00000 0.00000 -0.00000 -0.00000 2.06547 R21 2.96815 -0.00000 0.00000 0.00000 0.00000 2.96816 R22 2.77704 -0.00000 0.00000 -0.00000 -0.00000 2.77703 R23 2.79643 -0.00000 0.00000 -0.00000 -0.00000 2.79643 R24 2.77796 0.00000 0.00000 -0.00000 -0.00000 2.77796 R25 2.99340 0.00000 0.00000 0.00000 0.00000 2.99341 R26 2.54433 0.00000 0.00000 0.00000 0.00000 2.54433 R27 2.04475 -0.00000 0.00000 -0.00000 -0.00000 2.04475 R28 2.73856 -0.00000 0.00000 -0.00000 -0.00000 2.73856 R29 2.55135 -0.00000 0.00000 0.00000 0.00000 2.55135 R30 2.05689 -0.00000 0.00000 -0.00000 -0.00000 2.05689 R31 2.52421 0.00000 0.00000 0.00000 0.00000 2.52421 R32 2.79141 0.00000 0.00000 -0.00000 -0.00000 2.79141 R33 2.05062 0.00000 0.00000 0.00000 0.00000 2.05062 R34 2.58393 0.00000 0.00000 0.00000 0.00000 2.58393 R35 2.04105 0.00000 0.00000 -0.00000 -0.00000 2.04105 R36 2.78904 0.00000 0.00000 0.00000 0.00000 2.78904 R37 2.64643 0.00000 0.00000 0.00000 0.00000 2.64643 R38 2.64541 0.00000 0.00000 0.00000 0.00000 2.64541 R39 2.61821 -0.00000 0.00000 -0.00000 -0.00000 2.61821 R40 2.04914 -0.00000 0.00000 -0.00000 -0.00000 2.04914 R41 2.64493 0.00000 0.00000 0.00000 0.00000 2.64493 R42 2.04840 0.00000 0.00000 0.00000 0.00000 2.04840 R43 2.64376 0.00000 0.00000 0.00000 0.00000 2.64376 R44 2.71260 0.00000 0.00000 -0.00000 -0.00000 2.71260 R45 2.61927 -0.00000 0.00000 -0.00000 -0.00000 2.61927 R46 2.04860 0.00000 0.00000 0.00000 0.00000 2.04860 R47 2.04722 -0.00000 0.00000 -0.00000 -0.00000 2.04722 A1 1.55382 0.00000 0.00000 0.00000 0.00000 1.55382 A2 1.86579 -0.00000 0.00000 -0.00000 -0.00000 1.86579 A3 1.79398 0.00000 0.00000 0.00000 0.00000 1.79398 A4 1.79334 0.00000 0.00000 -0.00000 -0.00000 1.79334 A5 1.90975 -0.00000 0.00000 0.00000 0.00000 1.90975 A6 2.09552 0.00000 0.00000 -0.00000 -0.00000 2.09552 A7 2.27767 0.00000 0.00000 0.00000 0.00000 2.27767 A8 1.94989 0.00000 0.00000 0.00000 0.00000 1.94989 A9 2.00092 -0.00000 0.00000 -0.00000 -0.00000 2.00092 A10 2.15845 0.00000 0.00000 0.00000 0.00000 2.15845 A11 2.12382 0.00000 0.00000 -0.00000 -0.00000 2.12382 A12 1.92676 -0.00000 0.00000 -0.00000 -0.00000 1.92676 A13 2.21229 0.00000 0.00000 -0.00000 -0.00000 2.21229 A14 2.14413 0.00000 0.00000 0.00000 0.00000 2.14413 A15 1.92572 0.00000 0.00000 -0.00000 -0.00000 1.92572 A16 1.88882 -0.00000 0.00000 0.00000 0.00000 1.88882 A17 1.90501 -0.00000 0.00000 -0.00000 -0.00000 1.90501 A18 1.96050 -0.00000 0.00000 0.00000 0.00000 1.96050 A19 1.87661 -0.00000 0.00000 -0.00000 -0.00000 1.87661 A20 1.90664 0.00000 0.00000 0.00000 0.00000 1.90664 A21 1.97503 0.00000 0.00000 -0.00000 -0.00000 1.97503 A22 2.00789 -0.00000 0.00000 -0.00000 -0.00000 2.00789 A23 2.00664 -0.00000 0.00000 -0.00000 -0.00000 2.00664 A24 2.11579 0.00000 0.00000 0.00000 0.00000 2.11579 A25 2.11004 -0.00000 0.00000 0.00000 0.00000 2.11004 A26 2.02853 0.00000 0.00000 -0.00000 -0.00000 2.02853 A27 2.16575 -0.00000 0.00000 -0.00000 -0.00000 2.16575 A28 1.94870 -0.00000 0.00000 0.00000 0.00000 1.94870 A29 2.07590 0.00000 0.00000 0.00001 0.00001 2.07591 A30 2.09365 -0.00000 0.00000 -0.00000 -0.00000 2.09364 A31 2.09916 0.00000 0.00000 0.00000 0.00000 2.09916 A32 2.08197 -0.00000 0.00000 0.00000 0.00000 2.08197 A33 2.10193 -0.00000 0.00000 -0.00000 -0.00000 2.10193 A34 2.10913 0.00000 0.00000 -0.00000 -0.00000 2.10913 A35 2.07591 -0.00000 0.00000 0.00000 0.00000 2.07591 A36 2.08196 0.00000 0.00000 0.00000 0.00000 2.08196 A37 2.03346 0.00000 0.00000 0.00000 0.00000 2.03346 A38 2.06421 0.00000 0.00000 -0.00000 -0.00000 2.06421 A39 2.16991 -0.00000 0.00000 -0.00000 -0.00000 2.16991 A40 2.13159 -0.00000 0.00000 -0.00000 -0.00000 2.13159 A41 2.06231 -0.00000 0.00000 -0.00000 -0.00000 2.06231 A42 2.11704 0.00000 0.00000 -0.00000 -0.00000 2.11704 A43 2.09820 -0.00000 0.00000 0.00000 0.00000 2.09820 A44 2.19272 0.00000 0.00000 0.00000 0.00000 2.19273 A45 2.02819 -0.00000 0.00000 -0.00000 -0.00000 2.02819 A46 2.13288 -0.00000 0.00000 0.00000 0.00000 2.13288 A47 1.92906 0.00000 0.00000 -0.00000 -0.00000 1.92906 A48 1.94456 -0.00000 0.00000 -0.00000 -0.00000 1.94456 A49 1.99223 -0.00000 0.00000 -0.00000 -0.00000 1.99223 A50 2.19576 0.00000 0.00000 0.00000 0.00000 2.19576 A51 2.09509 -0.00000 0.00000 -0.00000 -0.00000 2.09509 A52 1.93201 -0.00000 0.00000 -0.00000 -0.00000 1.93201 A53 2.10273 0.00000 0.00000 -0.00000 -0.00000 2.10273 A54 2.24839 0.00000 0.00000 0.00000 0.00000 2.24839 A55 1.99678 -0.00000 0.00000 -0.00000 -0.00000 1.99678 A56 2.07776 -0.00000 0.00000 -0.00000 -0.00000 2.07776 A57 2.20861 0.00000 0.00000 0.00000 0.00000 2.20861 A58 2.11876 0.00000 0.00000 0.00000 0.00000 2.11876 A59 2.08765 -0.00000 0.00000 -0.00000 -0.00000 2.08764 A60 2.07678 0.00000 0.00000 -0.00000 -0.00000 2.07678 A61 2.10771 -0.00000 0.00000 0.00000 0.00000 2.10771 A62 2.10200 0.00000 0.00000 0.00000 0.00000 2.10200 A63 2.07341 -0.00000 0.00000 -0.00000 -0.00000 2.07341 A64 2.08894 0.00000 0.00000 0.00000 0.00000 2.08894 A65 2.09960 -0.00000 0.00000 -0.00000 -0.00000 2.09960 A66 2.09463 -0.00000 0.00000 0.00000 0.00000 2.09463 A67 2.09625 -0.00000 0.00000 -0.00000 -0.00000 2.09625 A68 2.09265 0.00000 0.00000 0.00000 0.00000 2.09265 A69 2.09428 0.00000 0.00000 0.00000 0.00000 2.09428 A70 2.08913 0.00000 0.00000 0.00000 0.00000 2.08913 A71 2.09442 0.00000 0.00000 -0.00000 -0.00000 2.09442 A72 2.09963 -0.00000 0.00000 -0.00000 -0.00000 2.09963 A73 2.10754 -0.00000 0.00000 -0.00000 -0.00000 2.10754 A74 2.07912 -0.00000 0.00000 0.00000 0.00000 2.07912 A75 2.09653 0.00000 0.00000 -0.00000 -0.00000 2.09653 A76 3.14130 -0.00000 0.00000 0.00000 0.00000 3.14130 A77 3.14161 0.00000 0.00000 0.00000 0.00000 3.14161 D1 0.00755 0.00000 0.00000 0.00000 0.00000 0.00755 D2 3.13404 -0.00000 0.00000 0.00000 0.00000 3.13404 D3 -0.00857 -0.00000 0.00000 -0.00000 -0.00000 -0.00857 D4 3.12222 0.00000 0.00000 0.00000 0.00000 3.12223 D5 -0.84982 -0.00000 0.00000 0.00000 0.00000 -0.84982 D6 1.68634 0.00000 0.00000 0.00000 0.00000 1.68634 D7 2.90928 0.00000 0.00000 -0.00000 -0.00000 2.90928 D8 -0.00811 0.00000 0.00000 0.00000 0.00000 -0.00811 D9 3.13417 0.00000 0.00000 0.00000 0.00000 3.13417 D10 0.00724 -0.00000 0.00000 -0.00000 -0.00000 0.00724 D11 -3.13090 -0.00000 0.00000 -0.00000 -0.00000 -3.13091 D12 -0.00063 -0.00000 0.00000 0.00000 0.00000 -0.00063 D13 3.11945 0.00000 0.00000 -0.00000 -0.00000 3.11945 D14 0.00553 -0.00000 0.00000 -0.00000 -0.00000 0.00553 D15 -3.13674 -0.00000 0.00000 -0.00000 -0.00000 -3.13674 D16 -0.00442 0.00000 0.00000 -0.00000 -0.00000 -0.00442 D17 3.13389 0.00000 0.00000 0.00000 0.00000 3.13389 D18 -3.12153 0.00000 0.00000 0.00000 0.00000 -3.12152 D19 0.01678 -0.00000 0.00000 0.00001 0.00001 0.01679 D20 -0.84183 -0.00000 0.00000 -0.00001 -0.00001 -0.84183 D21 -2.99326 -0.00000 0.00000 -0.00001 -0.00001 -2.99327 D22 1.21666 -0.00000 0.00000 -0.00001 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-2.58445 D41 2.44869 0.00000 0.00000 -0.00001 -0.00001 2.44867 D42 -0.10131 0.00000 0.00000 -0.00001 -0.00001 -0.10132 D43 0.07857 -0.00000 0.00000 0.00001 0.00001 0.07858 D44 2.67211 -0.00000 0.00000 0.00000 0.00000 2.67211 D45 -2.39380 -0.00000 0.00000 0.00001 0.00001 -2.39380 D46 0.19973 -0.00000 0.00000 0.00000 0.00000 0.19974 D47 -2.89634 0.00000 0.00000 0.00001 0.00001 -2.89633 D48 0.26215 0.00000 0.00000 0.00001 0.00001 0.26216 D49 -0.27480 0.00000 0.00000 0.00001 0.00001 -0.27479 D50 2.88369 -0.00000 0.00000 0.00000 0.00000 2.88369 D51 2.28130 0.00000 0.00000 0.00001 0.00001 2.28131 D52 -0.84340 0.00000 0.00000 0.00001 0.00001 -0.84339 D53 0.05890 -0.00000 0.00000 -0.00001 -0.00001 0.05889 D54 3.08813 -0.00000 0.00000 -0.00001 -0.00001 3.08812 D55 -2.51432 -0.00000 0.00000 -0.00001 -0.00001 -2.51433 D56 0.51490 -0.00000 0.00000 -0.00001 -0.00001 0.51490 D57 1.21946 -0.00000 0.00000 -0.00002 -0.00002 1.21944 D58 -2.03450 -0.00000 0.00000 -0.00001 -0.00001 -2.03451 D59 -0.22433 -0.00000 0.00000 -0.00001 -0.00001 -0.22433 D60 -2.56577 -0.00000 0.00000 -0.00001 -0.00001 -2.56578 D61 2.28270 -0.00000 0.00000 -0.00000 -0.00000 2.28270 D62 -0.05874 -0.00000 0.00000 -0.00000 -0.00000 -0.05874 D63 3.13203 -0.00000 0.00000 -0.00000 -0.00000 3.13203 D64 -0.20393 -0.00000 0.00000 -0.00000 -0.00000 -0.20394 D65 -0.02665 -0.00000 0.00000 0.00000 0.00000 -0.02665 D66 2.92057 0.00000 0.00000 0.00000 0.00000 2.92057 D67 -2.83768 0.00000 0.00000 -0.00000 -0.00000 -2.83768 D68 0.48450 -0.00000 0.00000 -0.00000 -0.00000 0.48450 D69 0.49456 0.00000 0.00000 -0.00000 -0.00000 0.49456 D70 -2.46644 -0.00000 0.00000 -0.00000 -0.00000 -2.46644 D71 -0.25981 -0.00000 0.00000 0.00000 0.00000 -0.25981 D72 2.68904 0.00000 0.00000 0.00000 0.00000 2.68904 D73 2.77081 -0.00000 0.00000 0.00001 0.00001 2.77082 D74 -0.25483 0.00000 0.00000 0.00000 0.00000 -0.25483 D75 -0.06912 -0.00000 0.00000 -0.00004 -0.00004 -0.06916 D76 3.05655 -0.00000 0.00000 -0.00004 -0.00004 3.05651 D77 1.26325 -0.00000 0.00000 -0.00004 -0.00004 1.26321 D78 -1.89426 -0.00000 0.00000 -0.00004 -0.00004 -1.89430 D79 -2.68465 -0.00000 0.00000 -0.00004 -0.00004 -2.68468 D80 0.44102 -0.00000 0.00000 -0.00004 -0.00004 0.44099 D81 0.00825 0.00000 0.00000 0.00000 0.00000 0.00826 D82 3.13969 0.00000 0.00000 0.00000 0.00000 3.13970 D83 -3.12139 -0.00000 0.00000 -0.00000 -0.00000 -3.12139 D84 0.01005 0.00000 0.00000 -0.00000 -0.00000 0.01005 D85 -2.95312 -0.00000 0.00000 -0.00002 -0.00002 -2.95314 D86 0.18894 -0.00000 0.00000 -0.00002 -0.00002 0.18892 D87 0.19905 -0.00000 0.00000 -0.00002 -0.00002 0.19903 D88 -2.94208 -0.00000 0.00000 -0.00002 -0.00002 -2.94210 D89 -3.13228 -0.00000 0.00000 -0.00000 -0.00000 -3.13229 D90 0.02182 -0.00000 0.00000 -0.00000 -0.00000 0.02182 D91 0.00885 -0.00000 0.00000 -0.00000 -0.00000 0.00884 D92 -3.12024 -0.00000 0.00000 -0.00000 -0.00000 -3.12024 D93 3.13425 0.00000 0.00000 0.00000 0.00000 3.13425 D94 -0.00632 0.00000 0.00000 0.00000 0.00000 -0.00632 D95 -0.00689 0.00000 0.00000 0.00000 0.00000 -0.00689 D96 3.13573 -0.00000 0.00000 0.00000 0.00000 3.13573 D97 -0.00478 -0.00000 0.00000 0.00000 0.00000 -0.00478 D98 -3.14010 0.00000 0.00000 -0.00000 -0.00000 -3.14010 D99 3.12451 -0.00000 0.00000 0.00000 0.00000 3.12451 D100 -0.01082 -0.00000 0.00000 0.00000 0.00000 -0.01082 D101 -0.00135 0.00000 0.00000 0.00000 0.00000 -0.00135 D102 -3.13954 0.00000 0.00000 0.00000 0.00000 -3.13954 D103 3.13399 -0.00000 0.00000 0.00000 0.00000 3.13399 D104 -0.00420 0.00000 0.00000 0.00000 0.00000 -0.00420 D105 0.00328 0.00000 0.00000 -0.00000 -0.00000 0.00328 D106 -3.14003 0.00000 0.00000 0.00000 0.00000 -3.14003 D107 3.14146 -0.00000 0.00000 -0.00000 -0.00000 3.14146 D108 -0.00185 0.00000 0.00000 0.00000 0.00000 -0.00185 D109 0.00090 -0.00000 0.00000 -0.00000 -0.00000 0.00090 D110 3.14146 0.00000 0.00000 0.00000 0.00000 3.14146 D111 -3.13897 -0.00000 0.00000 -0.00000 -0.00000 -3.13897 D112 0.00159 0.00000 0.00000 -0.00000 -0.00000 0.00159 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000202 0.000006 NO RMS Displacement 0.000045 0.000004 NO Predicted change in Energy=-2.036036D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.698595 5.255631 7.297020 2 9 0 -1.098347 8.020832 3.889181 3 9 0 3.916379 9.708284 4.006343 4 8 0 3.114795 5.639117 4.848452 5 1 0 3.293439 5.419489 3.912411 6 7 0 5.245585 7.458535 0.932367 7 7 0 4.379187 6.034008 2.446626 8 7 0 4.970330 7.082094 3.068872 9 7 0 2.057539 7.509886 8.469825 10 7 0 -0.507650 9.397684 15.390511 11 6 0 4.568155 6.309406 1.168463 12 6 0 5.475838 7.918203 2.150812 13 6 0 4.955343 7.170376 4.519003 14 6 0 3.553385 6.928339 5.047700 15 6 0 2.441465 8.032678 4.942321 16 6 0 1.081351 7.560676 4.600071 17 6 0 0.135993 8.437656 4.212782 18 6 0 0.376353 9.857378 4.376329 19 6 0 1.664930 10.258624 4.339065 20 6 0 2.680437 9.398545 4.454169 21 6 0 3.101058 7.551040 6.299579 22 6 0 2.320442 6.882269 7.360411 23 6 0 1.044186 5.475826 8.866485 24 6 0 1.333860 6.725491 9.339875 25 6 0 0.939465 7.282820 10.648352 26 6 0 0.403351 6.470803 11.655532 27 6 0 0.027313 7.009771 12.875252 28 6 0 0.189776 8.380483 13.107059 29 6 0 0.730937 9.201235 12.111692 30 6 0 1.101431 8.651344 10.894520 31 6 0 -0.195930 8.943275 14.369992 32 1 0 4.204451 5.657423 0.387775 33 1 0 5.989661 8.831492 2.410322 34 1 0 0.851261 6.506393 4.679720 35 1 0 -0.454271 10.488429 4.687095 36 1 0 3.741184 8.326405 6.707724 37 1 0 0.481600 4.685487 9.341275 38 1 0 0.286072 5.404499 11.497202 39 1 0 -0.385580 6.374032 13.650064 40 1 0 0.857361 10.262436 12.293584 41 1 0 1.521056 9.280563 10.118874 42 1 0 5.341376 8.145062 4.804006 43 1 0 5.601835 6.391983 4.932288 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.204093 0.000000 3 F 5.964330 5.292325 0.000000 4 O 2.854499 4.933896 4.231998 0.000000 5 H 3.745124 5.104440 4.334816 0.977917 0.000000 6 N 7.612012 7.021709 4.034537 4.815212 4.104783 7 N 5.596227 6.002650 4.018360 2.742880 1.924839 8 N 5.649554 6.195400 2.981030 2.948237 2.507544 9 N 2.566316 5.585963 5.311394 4.210927 5.164031 10 N 9.355678 11.598502 12.217520 11.763670 12.728750 11 C 6.848651 6.514640 4.475572 4.012962 3.153744 12 C 6.916669 6.800909 3.013188 4.248061 3.756284 13 C 4.689353 6.145496 2.789847 2.416797 2.489073 14 C 3.361195 4.916738 2.990700 1.376282 1.906063 15 C 3.715973 3.693171 2.420554 2.488237 2.935188 16 C 3.601076 2.338417 3.605845 2.808732 3.154503 17 C 4.698886 1.342406 3.993549 4.136322 4.378244 18 C 5.608461 2.405193 3.562429 5.051306 5.330991 19 C 5.812105 3.584105 2.341495 4.868411 5.123602 20 C 5.119526 4.061590 1.350569 3.804921 4.062284 21 C 2.868918 4.864744 3.252289 2.400293 3.206102 22 C 1.742603 5.003388 4.667242 2.913136 3.869774 23 C 1.714631 5.986741 7.055790 4.523126 5.441062 24 C 2.542986 6.107668 6.634231 4.952254 5.916330 25 C 3.989637 7.098150 7.672103 6.408795 7.374692 26 C 4.706477 8.060639 9.018466 7.374277 8.331493 27 C 6.081683 9.112565 10.053077 8.708660 9.671044 28 C 6.767406 9.314392 9.923389 9.180164 10.146021 29 C 6.299621 8.505841 8.723579 8.433630 9.385959 30 C 4.982919 7.369624 7.515852 7.048552 7.999977 31 C 8.198468 10.559956 11.175936 10.608397 11.573839 32 H 7.360599 6.779765 5.439347 4.591876 3.648235 33 H 7.421579 7.285880 2.759447 4.939695 4.600831 34 H 3.022026 2.592190 4.483357 2.429861 2.781071 35 H 6.231269 2.672178 4.491618 6.023296 6.351347 36 H 3.734849 5.608799 3.039365 3.327277 4.057636 37 H 2.446450 6.583775 8.092446 5.294202 6.157739 38 H 4.433837 8.163565 9.370947 7.229287 8.159260 39 H 6.779069 9.924457 11.073638 9.500584 10.453144 40 H 7.123301 8.915357 8.851160 9.049921 9.981616 41 H 4.918786 6.874392 6.579023 6.601324 7.521264 42 H 5.275773 6.505564 2.260651 3.352521 3.523880 43 H 4.703035 6.973784 3.833535 2.599847 2.704548 6 7 8 9 10 6 N 0.000000 7 N 2.252311 0.000000 8 N 2.186807 1.354668 0.000000 9 N 8.184103 6.621720 6.151231 0.000000 10 N 15.681133 14.238667 13.681850 7.618391 0.000000 11 C 1.354677 1.321081 2.090537 7.813720 15.413238 12 C 1.322467 2.200077 1.340690 7.195930 14.604131 13 C 3.609881 2.432701 1.452894 4.911367 12.369110 14 C 4.481140 2.871822 2.438675 3.779774 11.382593 15 C 4.926709 3.738709 3.287641 3.586641 10.941901 16 C 5.550074 4.224187 4.206872 3.991305 11.060430 17 C 6.150425 5.186668 5.149456 4.761881 11.237329 18 C 6.428432 5.862132 5.524153 5.009373 11.059159 19 C 5.680420 5.366181 4.757037 4.977236 11.295830 20 C 4.769351 4.270373 3.539576 4.481130 11.391553 21 C 5.780529 4.333618 3.761856 2.408441 9.953789 22 C 7.085781 5.394744 5.047688 1.301468 8.877382 23 C 9.194189 7.255921 7.183803 2.306864 7.768660 24 C 9.301889 7.567632 7.257863 1.376944 6.866001 25 C 10.628918 8.981065 8.587007 2.459193 5.390256 26 C 11.807163 10.040020 9.744830 3.736946 4.831834 27 C 13.040868 11.342273 10.981974 4.876446 3.509251 28 C 13.214928 11.691960 11.193959 5.074487 2.595237 29 C 12.181804 10.805302 10.209594 4.228917 3.510462 30 C 10.855473 9.431916 8.869707 2.845386 4.833229 31 C 14.573411 13.098175 12.564616 6.476473 1.159791 32 H 2.150476 2.100290 3.131220 8.565067 16.164020 33 H 2.150119 3.228136 2.129111 7.343418 14.526560 34 H 5.853146 4.201919 4.460157 4.102072 11.177086 35 H 7.467703 6.944342 6.606668 5.430465 10.758982 36 H 6.030851 4.880480 4.037370 2.570284 9.725791 37 H 10.054605 8.034044 8.076847 3.349663 7.731538 38 H 11.850382 9.953029 9.787408 4.090937 5.633238 39 H 13.950842 12.179312 11.880605 5.838997 3.490921 40 H 12.497825 11.280312 10.588976 4.861903 3.493138 41 H 10.078879 8.807520 8.150662 2.478402 5.649737 42 H 3.933203 3.307506 2.068397 4.962384 12.159533 43 H 4.154975 2.793121 2.085035 5.130878 12.479362 11 12 13 14 15 11 C 0.000000 12 C 2.092158 0.000000 13 C 3.480992 2.537418 0.000000 14 C 4.057254 3.614916 1.517758 0.000000 15 C 4.662026 4.124688 2.691161 1.570680 0.000000 16 C 5.049694 5.043631 3.894447 2.590593 1.479807 17 C 5.782853 5.747652 4.992586 3.828015 2.451823 18 C 6.360009 5.892204 5.311072 4.373047 2.813283 19 C 5.837616 4.978860 4.516245 3.893485 2.433466 20 C 4.888979 3.912944 3.184986 2.686305 1.470031 21 C 5.479268 4.794441 2.598794 1.469544 1.584042 22 C 6.612156 6.178156 3.885783 2.621241 2.680531 23 C 8.507218 8.408627 6.088452 4.794684 4.887632 24 C 8.798055 8.382194 6.045980 4.836343 4.719535 25 C 10.197216 9.653527 7.328631 6.190762 5.947863 26 C 11.284957 10.870363 8.493531 7.334541 7.187528 27 C 12.576115 12.063386 9.702482 8.585475 8.354990 28 C 12.883696 12.173558 9.895943 8.853014 8.476675 29 C 11.951618 11.107628 8.922943 7.939286 7.462661 30 C 10.587683 9.804355 7.595599 6.570094 6.132464 31 C 14.279851 13.510296 11.257032 10.248047 9.831888 32 H 1.080203 3.136216 4.463174 4.873809 5.430824 33 H 3.150208 1.079563 2.876744 4.063643 4.431570 34 H 5.116936 5.456675 4.160553 2.759515 2.219742 35 H 7.420901 6.942981 6.348359 5.372670 3.805409 36 H 5.952779 4.892965 2.757006 2.178426 2.211830 37 H 9.280727 9.332504 7.031597 5.735942 5.864772 38 H 11.217751 10.982139 8.579957 7.388741 7.383732 39 H 13.428851 12.998981 10.608294 9.477520 9.304197 40 H 12.375975 11.388661 9.316566 8.419477 7.843613 41 H 9.910723 8.999241 6.899693 5.948120 5.403801 42 H 4.145440 2.666268 1.086398 2.176399 2.905382 43 H 3.904060 3.175190 1.093001 2.120648 3.560888 16 17 18 19 20 16 C 0.000000 17 C 1.346399 0.000000 18 C 2.412866 1.449183 0.000000 19 C 2.772654 2.381075 1.350117 0.000000 20 C 2.440518 2.730526 2.350615 1.335755 0.000000 21 C 2.639628 3.732617 4.054887 3.638281 2.644945 22 C 3.100816 4.135048 4.640636 4.577991 3.861021 23 C 4.748712 5.590546 6.309160 6.614983 6.126465 24 C 4.819444 5.536559 5.946623 6.131944 5.729626 25 C 6.056322 6.587547 6.803214 7.013473 6.773122 26 C 7.171264 7.702890 8.028475 8.334857 8.100396 27 C 8.360210 8.780037 8.970083 9.279187 9.146581 28 C 8.592778 8.894623 8.856731 9.087420 9.061587 29 C 7.696666 7.958002 7.771235 7.899629 7.904249 30 C 6.388274 6.754507 6.668364 6.773099 6.673058 31 C 9.949592 10.175202 10.051687 10.286517 10.334617 32 H 5.578491 6.238007 6.942803 6.575174 5.731856 33 H 5.522814 6.137540 6.035466 4.945710 3.930626 34 H 1.082034 2.111733 3.398041 3.854522 3.429475 35 H 3.307181 2.186105 1.088457 2.159849 3.326936 36 H 3.478973 4.385717 4.370511 3.695246 2.711674 37 H 5.577224 6.363934 7.170092 7.581703 7.136638 38 H 7.269936 7.892106 8.398995 8.758007 8.443323 39 H 9.244587 9.674342 9.935614 10.295113 10.154439 40 H 8.157194 8.315621 7.942190 7.995408 8.094835 41 H 5.797287 6.124607 5.883866 5.863744 5.783335 42 H 4.304753 5.247015 5.269381 4.266095 2.962127 43 H 4.680917 5.880298 6.294737 5.549959 4.219310 21 22 23 24 25 21 C 0.000000 22 C 1.477153 0.000000 23 C 3.889247 2.423875 0.000000 24 C 3.612191 2.217251 1.367359 0.000000 25 C 4.863769 3.588606 2.539930 1.475898 0.000000 26 C 6.093502 4.721504 3.029757 2.508581 1.400429 27 C 7.278760 5.973957 4.411035 3.779784 2.421913 28 C 7.450189 6.309385 5.210519 4.270784 2.795020 29 C 6.490091 5.520761 4.950572 3.765075 2.421810 30 C 5.130562 4.135885 3.768304 2.485931 1.399889 31 C 8.828364 7.727490 6.621909 5.706215 4.230465 32 H 6.304974 7.325804 9.050347 9.461563 10.889513 33 H 5.010978 6.462664 8.797741 8.609903 9.786113 34 H 2.962570 3.079916 4.316050 4.690198 6.019567 35 H 4.885563 5.277314 6.696183 6.245436 6.910500 36 H 1.085143 2.128389 4.478822 3.909777 4.946438 37 H 4.932024 3.482960 1.080076 2.210875 2.943507 38 H 6.288646 4.841023 2.738703 2.738053 2.162304 39 H 8.220196 6.865901 5.072833 4.653786 3.404691 40 H 6.950823 6.156487 5.889953 4.632647 3.404650 41 H 4.480476 3.741650 4.033844 2.677736 2.146991 42 H 2.758373 4.154021 6.488019 6.216870 7.367269 43 H 3.076814 4.111412 6.090108 6.144401 7.429985 26 27 28 29 30 26 C 0.000000 27 C 1.385499 0.000000 28 C 2.408199 1.399635 0.000000 29 C 2.787589 2.425000 1.399015 0.000000 30 C 2.412719 2.787793 2.408279 1.386057 0.000000 31 C 3.720289 2.454083 1.435446 2.454698 3.721192 32 H 11.919409 13.236858 13.612967 12.730834 11.357112 33 H 11.056836 12.181257 12.176299 11.041172 9.793307 34 H 6.990267 8.252213 8.658511 7.906381 6.579297 35 H 8.089248 8.909484 8.703679 7.627990 6.657869 36 H 6.250215 7.318795 7.318942 6.247382 4.960156 37 H 2.923912 4.254135 5.283870 5.303712 4.304043 38 H 1.084356 2.131402 3.384877 3.871783 3.401476 39 H 2.147076 1.083965 2.156788 3.406798 3.871741 40 H 3.871655 3.406926 2.156191 1.084074 2.147688 41 H 3.391951 3.871096 3.392890 2.145205 1.083341 42 H 8.609915 9.730013 9.774205 8.704822 7.438267 43 H 8.498968 9.723561 10.003569 9.119287 7.804266 31 32 33 34 35 31 C 0.000000 32 H 15.022070 0.000000 33 H 13.465056 4.165620 0.000000 34 H 10.046710 5.512298 6.079425 0.000000 35 H 9.808809 7.970349 7.032311 4.190594 0.000000 36 H 8.636651 6.876034 4.876313 3.972015 5.134114 37 H 6.623881 9.745226 9.775796 5.018211 7.497425 38 H 4.583468 11.782913 11.262619 6.929045 8.530651 39 H 2.674934 14.052411 13.153502 9.056179 9.862444 40 H 2.676019 13.196873 11.227955 8.489925 7.722055 41 H 4.597152 10.724833 8.921428 6.142397 5.904666 42 H 11.081831 5.194617 2.573166 4.781403 6.252564 43 H 11.366329 4.810911 3.530145 4.758659 7.315560 36 37 38 39 40 36 H 0.000000 37 H 5.551285 0.000000 38 H 6.588963 2.281059 0.000000 39 H 8.308913 4.708381 2.454777 0.000000 40 H 6.577726 6.321368 4.955819 4.301701 0.000000 41 H 4.180350 4.774919 4.295211 4.955047 2.476677 42 H 2.493520 7.494857 8.824151 10.685847 8.982396 43 H 3.218103 6.969082 8.504737 10.575873 9.574922 41 42 43 41 H 0.000000 42 H 6.643194 0.000000 43 H 7.203980 1.776959 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3249905 0.0642609 0.0618947 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.0076607817 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2862.9735397247 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ 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-94797.chk" B after Tr= -0.000017 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= 36561243. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1264. Iteration 1 A*A^-1 deviation from orthogonality is 4.00D-15 for 1807 1314. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 378. Iteration 1 A^-1*A deviation from orthogonality is 2.20D-15 for 2112 1848. Error on total polarization charges = 0.00838 SCF Done: E(RwB97XD) = -1754.31092692 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 0.000001670 -0.000000369 0.000000125 2 9 -0.000000192 -0.000002460 -0.000000164 3 9 -0.000001435 0.000001085 0.000000011 4 8 0.000001552 0.000000591 0.000000085 5 1 0.000001628 0.000000572 0.000000196 6 7 0.000000410 0.000001843 0.000000019 7 7 0.000001360 0.000001304 0.000000169 8 7 0.000000401 0.000001783 0.000000152 9 7 -0.000000088 0.000000003 -0.000000098 10 7 -0.000001713 -0.000001393 -0.000000261 11 6 0.000001073 0.000001406 0.000000291 12 6 -0.000000007 0.000001917 0.000000146 13 6 0.000000364 0.000001879 0.000000189 14 6 0.000000218 0.000000555 0.000000093 15 6 0.000000041 0.000000467 0.000000088 16 6 -0.000000025 -0.000000815 -0.000000076 17 6 -0.000000392 -0.000001695 -0.000000098 18 6 -0.000001361 -0.000001268 -0.000000243 19 6 -0.000001656 -0.000000623 -0.000000107 20 6 -0.000001327 0.000000260 -0.000000260 21 6 0.000000206 0.000000634 0.000000007 22 6 0.000000436 0.000000170 0.000000118 23 6 0.000001473 -0.000000613 0.000000021 24 6 0.000000475 -0.000000465 0.000000038 25 6 0.000000069 -0.000000581 -0.000000034 26 6 0.000000614 -0.000000939 -0.000000088 27 6 0.000000149 -0.000001068 0.000000005 28 6 -0.000000868 -0.000001123 -0.000000230 29 6 -0.000001378 -0.000000701 -0.000000115 30 6 -0.000000912 -0.000000660 -0.000000127 31 6 -0.000001112 -0.000001238 -0.000000027 32 1 0.000001613 0.000001090 0.000000174 33 1 -0.000000682 0.000002451 0.000000114 34 1 0.000000836 -0.000001086 0.000000002 35 1 -0.000001956 -0.000001926 -0.000000230 36 1 -0.000000503 0.000001049 0.000000062 37 1 0.000001897 -0.000001053 0.000000084 38 1 0.000001344 -0.000001095 0.000000044 39 1 0.000000572 -0.000001413 -0.000000038 40 1 -0.000002123 -0.000000615 -0.000000204 41 1 -0.000001327 -0.000000262 -0.000000140 42 1 -0.000000311 0.000002130 0.000000098 43 1 0.000000967 0.000002273 0.000000213 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002460 RMS 0.000000967 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 0.000000048 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= 1.32D-11 DEPred=-2.04D-11 R=-6.48D-01 Trust test=-6.48D-01 RLast= 1.15D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 0 0 -1 0 -1 0 -1 -1 0 0 0 -1 -1 0 ITU= -1 0 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 -1 0 -1 -1 0 0 -1 0 0 0 -1 -1 -1 0 -1 -1 0 0 -1 ITU= 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 ITU= 0 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 0 0 -1 -1 0 -1 -1 Eigenvalues --- 0.00221 0.00268 0.00364 0.00982 0.01164 Eigenvalues --- 0.01276 0.01558 0.01590 0.01688 0.01818 Eigenvalues --- 0.01867 0.01975 0.01990 0.02057 0.02102 Eigenvalues --- 0.02117 0.02144 0.02158 0.02165 0.02198 Eigenvalues --- 0.02212 0.02226 0.02257 0.02274 0.02391 Eigenvalues --- 0.02466 0.02530 0.02553 0.02601 0.02808 Eigenvalues --- 0.03241 0.03550 0.05079 0.05411 0.05500 Eigenvalues --- 0.05827 0.06322 0.06630 0.07126 0.07309 Eigenvalues --- 0.07927 0.08263 0.09242 0.10426 0.12347 Eigenvalues --- 0.13162 0.15153 0.15855 0.15914 0.15969 Eigenvalues --- 0.15994 0.16002 0.16010 0.16038 0.16131 Eigenvalues --- 0.16734 0.17801 0.19288 0.20636 0.20838 Eigenvalues --- 0.22017 0.22683 0.22863 0.22987 0.23846 Eigenvalues --- 0.24036 0.24290 0.24661 0.24779 0.25018 Eigenvalues --- 0.25125 0.25535 0.25858 0.26033 0.28261 Eigenvalues --- 0.29539 0.30095 0.30459 0.30981 0.32474 Eigenvalues --- 0.33237 0.34041 0.34414 0.34843 0.35014 Eigenvalues --- 0.35158 0.35204 0.35291 0.35391 0.35418 Eigenvalues --- 0.35447 0.35474 0.35625 0.35705 0.35792 Eigenvalues --- 0.36005 0.36223 0.36906 0.40672 0.42211 Eigenvalues --- 0.42425 0.42616 0.44231 0.45842 0.46643 Eigenvalues --- 0.46832 0.47933 0.48364 0.49100 0.50498 Eigenvalues --- 0.51287 0.51421 0.52036 0.52742 0.53523 Eigenvalues --- 0.55032 0.56215 0.56862 0.58200 0.61259 Eigenvalues --- 0.64732 0.68179 1.28582 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 207 206 205 204 203 202 201 200 199 198 RFO step: Lambda=-4.12303887D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.21486836D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004505 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29304 0.00000 0.00000 0.00000 0.00000 3.29304 R2 3.24018 -0.00000 0.00000 -0.00000 -0.00000 3.24018 R3 2.53678 0.00000 0.00000 0.00000 0.00000 2.53678 R4 2.55221 -0.00000 0.00000 -0.00000 -0.00000 2.55221 R5 1.84800 -0.00000 0.00000 -0.00000 -0.00000 1.84800 R6 2.60080 -0.00000 0.00000 -0.00000 -0.00000 2.60080 R7 2.55997 0.00000 0.00000 0.00000 0.00000 2.55997 R8 2.49910 0.00000 0.00000 0.00000 0.00000 2.49910 R9 2.55995 -0.00000 0.00000 -0.00000 -0.00000 2.55995 R10 2.49648 -0.00000 0.00000 -0.00000 -0.00000 2.49648 R11 2.53354 -0.00000 0.00000 -0.00000 -0.00000 2.53354 R12 2.74557 -0.00000 0.00000 0.00000 0.00000 2.74557 R13 2.45942 -0.00000 0.00000 -0.00000 -0.00000 2.45942 R14 2.60205 -0.00000 0.00000 0.00000 0.00000 2.60205 R15 2.19169 -0.00000 0.00000 -0.00000 -0.00000 2.19169 R16 2.04129 0.00000 0.00000 0.00000 0.00000 2.04129 R17 2.04008 0.00000 0.00000 0.00000 0.00000 2.04008 R18 2.86815 -0.00000 0.00000 0.00000 0.00000 2.86815 R19 2.05300 0.00000 0.00000 0.00000 0.00000 2.05300 R20 2.06547 0.00000 0.00000 0.00000 0.00000 2.06547 R21 2.96816 0.00000 0.00000 0.00000 0.00000 2.96816 R22 2.77703 -0.00000 0.00000 -0.00000 -0.00000 2.77703 R23 2.79643 0.00000 0.00000 0.00000 0.00000 2.79643 R24 2.77796 -0.00000 0.00000 0.00000 0.00000 2.77796 R25 2.99341 0.00000 0.00000 -0.00000 -0.00000 2.99340 R26 2.54433 -0.00000 0.00000 -0.00000 -0.00000 2.54433 R27 2.04475 0.00000 0.00000 0.00000 0.00000 2.04475 R28 2.73856 0.00000 0.00000 0.00000 0.00000 2.73856 R29 2.55135 -0.00000 0.00000 -0.00000 -0.00000 2.55135 R30 2.05689 0.00000 0.00000 0.00000 0.00000 2.05689 R31 2.52421 -0.00000 0.00000 -0.00000 -0.00000 2.52421 R32 2.79141 -0.00000 0.00000 0.00000 0.00000 2.79142 R33 2.05062 -0.00000 0.00000 0.00000 0.00000 2.05062 R34 2.58393 -0.00000 0.00000 -0.00000 -0.00000 2.58393 R35 2.04105 0.00000 0.00000 0.00000 0.00000 2.04105 R36 2.78904 -0.00000 0.00000 -0.00000 -0.00000 2.78904 R37 2.64643 -0.00000 0.00000 -0.00000 -0.00000 2.64643 R38 2.64541 -0.00000 0.00000 -0.00000 -0.00000 2.64541 R39 2.61821 0.00000 0.00000 0.00000 0.00000 2.61821 R40 2.04914 0.00000 0.00000 0.00000 0.00000 2.04914 R41 2.64493 -0.00000 0.00000 -0.00000 -0.00000 2.64493 R42 2.04840 -0.00000 0.00000 0.00000 0.00000 2.04840 R43 2.64376 -0.00000 0.00000 -0.00000 -0.00000 2.64376 R44 2.71260 0.00000 0.00000 0.00000 0.00000 2.71260 R45 2.61927 0.00000 0.00000 0.00000 0.00000 2.61927 R46 2.04860 0.00000 0.00000 0.00000 0.00000 2.04860 R47 2.04722 0.00000 0.00000 0.00000 0.00000 2.04722 A1 1.55382 -0.00000 0.00000 -0.00000 -0.00000 1.55382 A2 1.86579 0.00000 0.00000 0.00000 0.00000 1.86579 A3 1.79398 -0.00000 0.00000 -0.00000 -0.00000 1.79398 A4 1.79334 -0.00000 0.00000 0.00000 0.00000 1.79334 A5 1.90975 -0.00000 0.00000 -0.00000 -0.00000 1.90975 A6 2.09552 0.00000 0.00000 0.00000 0.00000 2.09552 A7 2.27767 -0.00000 0.00000 -0.00000 -0.00000 2.27767 A8 1.94989 -0.00000 0.00000 -0.00000 -0.00000 1.94989 A9 2.00092 0.00000 0.00000 0.00000 0.00000 2.00092 A10 2.15845 -0.00000 0.00000 -0.00000 -0.00000 2.15845 A11 2.12382 -0.00000 0.00000 0.00000 0.00000 2.12382 A12 1.92676 0.00000 0.00000 0.00000 0.00000 1.92676 A13 2.21229 -0.00000 0.00000 0.00000 0.00000 2.21229 A14 2.14413 -0.00000 0.00000 -0.00000 -0.00000 2.14413 A15 1.92572 -0.00000 0.00000 0.00000 0.00000 1.92572 A16 1.88882 0.00000 0.00000 -0.00000 -0.00000 1.88882 A17 1.90501 0.00000 0.00000 -0.00000 -0.00000 1.90501 A18 1.96050 0.00000 0.00000 -0.00000 -0.00000 1.96050 A19 1.87661 0.00000 0.00000 0.00000 0.00000 1.87661 A20 1.90664 -0.00000 0.00000 -0.00000 -0.00000 1.90664 A21 1.97503 -0.00000 0.00000 0.00000 0.00000 1.97503 A22 2.00789 0.00000 0.00000 0.00000 0.00000 2.00789 A23 2.00664 0.00000 0.00000 0.00000 0.00000 2.00664 A24 2.11579 -0.00000 0.00000 -0.00000 -0.00000 2.11579 A25 2.11004 -0.00000 0.00000 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0.00000 0.00001 0.00001 2.44868 D42 -0.10132 0.00000 0.00000 0.00001 0.00001 -0.10130 D43 0.07858 0.00000 0.00000 -0.00001 -0.00001 0.07857 D44 2.67211 -0.00000 0.00000 -0.00000 -0.00000 2.67211 D45 -2.39380 0.00000 0.00000 -0.00001 -0.00001 -2.39380 D46 0.19974 0.00000 0.00000 -0.00000 -0.00000 0.19973 D47 -2.89633 -0.00000 0.00000 -0.00000 -0.00000 -2.89633 D48 0.26216 -0.00000 0.00000 0.00000 0.00000 0.26216 D49 -0.27479 -0.00000 0.00000 -0.00000 -0.00000 -0.27479 D50 2.88369 0.00000 0.00000 -0.00000 -0.00000 2.88369 D51 2.28131 0.00000 0.00000 0.00000 0.00000 2.28131 D52 -0.84339 0.00000 0.00000 0.00000 0.00000 -0.84339 D53 0.05889 -0.00000 0.00000 0.00000 0.00000 0.05889 D54 3.08812 0.00000 0.00000 -0.00000 -0.00000 3.08812 D55 -2.51433 -0.00000 0.00000 0.00000 0.00000 -2.51433 D56 0.51490 0.00000 0.00000 0.00000 0.00000 0.51490 D57 1.21944 0.00000 0.00000 0.00000 0.00000 1.21945 D58 -2.03451 0.00000 0.00000 0.00000 0.00000 -2.03451 D59 -0.22433 0.00000 0.00000 0.00000 0.00000 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0.00000 0.00000 0.00004 0.00004 -1.89426 D79 -2.68468 0.00000 0.00000 0.00004 0.00004 -2.68464 D80 0.44099 0.00000 0.00000 0.00004 0.00004 0.44103 D81 0.00826 -0.00000 0.00000 -0.00000 -0.00000 0.00826 D82 3.13970 -0.00000 0.00000 -0.00000 -0.00000 3.13970 D83 -3.12139 0.00000 0.00000 0.00000 0.00000 -3.12139 D84 0.01005 0.00000 0.00000 0.00000 0.00000 0.01005 D85 -2.95314 0.00000 0.00000 0.00002 0.00002 -2.95311 D86 0.18892 0.00000 0.00000 0.00002 0.00002 0.18894 D87 0.19903 0.00000 0.00000 0.00002 0.00002 0.19905 D88 -2.94210 0.00000 0.00000 0.00002 0.00002 -2.94207 D89 -3.13229 -0.00000 0.00000 0.00000 0.00000 -3.13229 D90 0.02182 0.00000 0.00000 0.00000 0.00000 0.02182 D91 0.00884 -0.00000 0.00000 0.00000 0.00000 0.00885 D92 -3.12024 0.00000 0.00000 0.00000 0.00000 -3.12023 D93 3.13425 -0.00000 0.00000 -0.00000 -0.00000 3.13425 D94 -0.00632 0.00000 0.00000 -0.00000 -0.00000 -0.00632 D95 -0.00689 -0.00000 0.00000 -0.00000 -0.00000 -0.00689 D96 3.13573 0.00000 0.00000 -0.00000 -0.00000 3.13573 D97 -0.00478 0.00000 0.00000 -0.00000 -0.00000 -0.00478 D98 -3.14010 0.00000 0.00000 0.00000 0.00000 -3.14010 D99 3.12451 -0.00000 0.00000 -0.00000 -0.00000 3.12451 D100 -0.01082 -0.00000 0.00000 -0.00000 -0.00000 -0.01082 D101 -0.00135 -0.00000 0.00000 -0.00000 -0.00000 -0.00135 D102 -3.13954 -0.00000 0.00000 -0.00000 -0.00000 -3.13954 D103 3.13399 -0.00000 0.00000 -0.00000 -0.00000 3.13399 D104 -0.00420 -0.00000 0.00000 -0.00000 -0.00000 -0.00420 D105 0.00328 -0.00000 0.00000 -0.00000 -0.00000 0.00328 D106 -3.14003 -0.00000 0.00000 -0.00000 -0.00000 -3.14003 D107 3.14146 -0.00000 0.00000 -0.00000 -0.00000 3.14146 D108 -0.00185 -0.00000 0.00000 -0.00000 -0.00000 -0.00185 D109 0.00090 0.00000 0.00000 0.00000 0.00000 0.00090 D110 3.14146 -0.00000 0.00000 0.00000 0.00000 3.14146 D111 -3.13897 0.00000 0.00000 0.00000 0.00000 -3.13897 D112 0.00159 -0.00000 0.00000 0.00000 0.00000 0.00159 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000214 0.000006 NO RMS Displacement 0.000045 0.000004 NO Predicted change in Energy=-2.143457D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.698657 5.255604 7.297039 2 9 0 -1.098349 8.020880 3.889264 3 9 0 3.916398 9.708275 4.006338 4 8 0 3.114787 5.639112 4.848440 5 1 0 3.293419 5.419490 3.912396 6 7 0 5.245563 7.458530 0.932346 7 7 0 4.379158 6.034006 2.446604 8 7 0 4.970318 7.082083 3.068851 9 7 0 2.057552 7.509879 8.469821 10 7 0 -0.507731 9.397705 15.390466 11 6 0 4.568120 6.309409 1.168441 12 6 0 5.475831 7.918189 2.150791 13 6 0 4.955346 7.170357 4.518983 14 6 0 3.553391 6.928328 5.047693 15 6 0 2.441483 8.032682 4.942340 16 6 0 1.081358 7.560696 4.600112 17 6 0 0.136002 8.437689 4.212844 18 6 0 0.376381 9.857408 4.376394 19 6 0 1.664962 10.258638 4.339107 20 6 0 2.680462 9.398548 4.454188 21 6 0 3.101089 7.551024 6.299584 22 6 0 2.320474 6.882255 7.360417 23 6 0 1.044235 5.475805 8.866498 24 6 0 1.333881 6.725481 9.339876 25 6 0 0.939466 7.282817 10.648343 26 6 0 0.403385 6.470796 11.655537 27 6 0 0.027327 7.009770 12.875249 28 6 0 0.189737 8.380492 13.107032 29 6 0 0.730865 9.201248 12.111651 30 6 0 1.101380 8.651351 10.894488 31 6 0 -0.195990 8.943290 14.369956 32 1 0 4.204401 5.657434 0.387752 33 1 0 5.989667 8.831470 2.410302 34 1 0 0.851256 6.506416 4.679761 35 1 0 -0.454230 10.488466 4.687181 36 1 0 3.741231 8.326378 6.707727 37 1 0 0.481658 4.685461 9.341292 38 1 0 0.286149 5.404484 11.497225 39 1 0 -0.385540 6.374028 13.650073 40 1 0 0.857248 10.262457 12.293525 41 1 0 1.520980 9.280572 10.118831 42 1 0 5.341388 8.145039 4.803987 43 1 0 5.601836 6.391957 4.932257 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.204126 0.000000 3 F 5.964341 5.292324 0.000000 4 O 2.854495 4.933898 4.231997 0.000000 5 H 3.745122 5.104449 4.334813 0.977917 0.000000 6 N 7.612013 7.021740 4.034533 4.815214 4.104784 7 N 5.596223 6.002668 4.018354 2.742880 1.924839 8 N 5.649546 6.195413 2.981026 2.948237 2.507543 9 N 2.566316 5.585905 5.311396 4.210928 5.164032 10 N 9.355678 11.598367 12.217518 11.763672 12.728749 11 C 6.848652 6.514667 4.475566 4.012962 3.153744 12 C 6.916666 6.800932 3.013187 4.248062 3.756284 13 C 4.689338 6.145499 2.789847 2.416798 2.489073 14 C 3.361190 4.916738 2.990702 1.376282 1.906063 15 C 3.715987 3.693172 2.420554 2.488239 2.935193 16 C 3.601101 2.338417 3.605844 2.808734 3.154511 17 C 4.698917 1.342407 3.993548 4.136324 4.378251 18 C 5.608492 2.405194 3.562429 5.051308 5.330996 19 C 5.812129 3.584104 2.341495 4.868411 5.123603 20 C 5.119544 4.061591 1.350569 3.804921 4.062285 21 C 2.868917 4.864739 3.252296 2.400295 3.206103 22 C 1.742603 5.003371 4.667249 2.913137 3.869775 23 C 1.714631 5.986730 7.055798 4.523124 5.441060 24 C 2.542987 6.107616 6.634235 4.952254 5.916329 25 C 3.989637 7.098068 7.672105 6.408796 7.374691 26 C 4.706477 8.060581 9.018469 7.374278 8.331494 27 C 6.081683 9.112486 10.053078 8.708661 9.671044 28 C 6.767406 9.314276 9.923389 9.180165 10.146020 29 C 6.299620 8.505700 8.723577 8.433631 9.385956 30 C 4.982918 7.369496 7.515852 7.048553 7.999974 31 C 8.198468 10.559829 11.175935 10.608398 11.573838 32 H 7.360603 6.779795 5.439340 4.591877 3.648235 33 H 7.421575 7.285901 2.759449 4.939696 4.600831 34 H 3.022047 2.592190 4.483357 2.429864 2.781082 35 H 6.231303 2.672179 4.491618 6.023298 6.351353 36 H 3.734842 5.608797 3.039379 3.327278 4.057636 37 H 2.446451 6.583772 8.092455 5.294199 6.157736 38 H 4.433837 8.163543 9.370951 7.229287 8.159261 39 H 6.779070 9.924394 11.073639 9.500586 10.453145 40 H 7.123301 8.915191 8.851157 9.049922 9.981613 41 H 4.918785 6.874242 6.579021 6.601324 7.521259 42 H 5.275759 6.505563 2.260651 3.352521 3.523880 43 H 4.703010 6.973787 3.833535 2.599850 2.704552 6 7 8 9 10 6 N 0.000000 7 N 2.252311 0.000000 8 N 2.186807 1.354668 0.000000 9 N 8.184106 6.621722 6.151236 0.000000 10 N 15.681137 14.238670 13.681862 7.618392 0.000000 11 C 1.354677 1.321081 2.090537 7.813721 15.413236 12 C 1.322467 2.200077 1.340690 7.195936 14.604143 13 C 3.609881 2.432702 1.452894 4.911375 12.369132 14 C 4.481143 2.871822 2.438676 3.779775 11.382596 15 C 4.926720 3.738714 3.287645 3.586621 10.941869 16 C 5.550095 4.224200 4.206881 3.991264 11.060360 17 C 6.150450 5.186682 5.149467 4.761831 11.237227 18 C 6.428453 5.862142 5.524161 5.009329 11.059059 19 C 5.680434 5.366185 4.757041 4.977208 11.295766 20 C 4.769359 4.270374 3.539577 4.481116 11.391522 21 C 5.780533 4.333619 3.761856 2.408442 9.953791 22 C 7.085785 5.394744 5.047688 1.301467 8.877383 23 C 9.194190 7.255917 7.183800 2.306864 7.768659 24 C 9.301891 7.567631 7.257865 1.376944 6.866000 25 C 10.628921 8.981065 8.587012 2.459193 5.390256 26 C 11.807165 10.040020 9.744831 3.736944 4.831834 27 C 13.040871 11.342274 10.981978 4.876445 3.509251 28 C 13.214930 11.691961 11.193968 5.074488 2.595237 29 C 12.181807 10.805304 10.209606 4.228918 3.510462 30 C 10.855476 9.431917 8.869718 2.845388 4.833229 31 C 14.573414 13.098177 12.564626 6.476474 1.159791 32 H 2.150476 2.100290 3.131220 8.565066 16.164011 33 H 2.150119 3.228136 2.129111 7.343425 14.526578 34 H 5.853168 4.201934 4.460167 4.102029 11.177012 35 H 7.467726 6.944353 6.606675 5.430414 10.758854 36 H 6.030855 4.880480 4.037369 2.570295 9.725810 37 H 10.054605 8.034040 8.076843 3.349663 7.731535 38 H 11.850383 9.953028 9.787404 4.090933 5.633239 39 H 13.950844 12.179313 11.880607 5.838995 3.490920 40 H 12.497828 11.280314 10.588991 4.861905 3.493138 41 H 10.078882 8.807521 8.150675 2.478406 5.649737 42 H 3.933202 3.307506 2.068397 4.962393 12.159561 43 H 4.154973 2.793123 2.085035 5.130893 12.479402 11 12 13 14 15 11 C 0.000000 12 C 2.092157 0.000000 13 C 3.480992 2.537418 0.000000 14 C 4.057256 3.614919 1.517758 0.000000 15 C 4.662035 4.124696 2.691160 1.570681 0.000000 16 C 5.049712 5.043646 3.894449 2.590592 1.479808 17 C 5.782875 5.747671 4.992588 3.828014 2.451824 18 C 6.360026 5.892221 5.311072 4.373047 2.813283 19 C 5.837625 4.978871 4.516244 3.893485 2.433465 20 C 4.888984 3.912951 3.184985 2.686306 1.470031 21 C 5.479271 4.794443 2.598791 1.469544 1.584041 22 C 6.612158 6.178159 3.885782 2.621240 2.680527 23 C 8.507217 8.408627 6.088447 4.794680 4.887632 24 C 8.798054 8.382198 6.045984 4.836342 4.719522 25 C 10.197215 9.653533 7.328642 6.190763 5.947842 26 C 11.284957 10.870366 8.493535 7.334540 7.187514 27 C 12.576114 12.063391 9.702491 8.585475 8.354971 28 C 12.883694 12.173567 9.895961 8.853016 8.476646 29 C 11.951615 11.107640 8.922968 7.939290 7.462626 30 C 10.587680 9.804366 7.595621 6.570098 6.132430 31 C 14.279848 13.510307 11.257052 10.248050 9.831858 32 H 1.080203 3.136216 4.463174 4.873811 5.430833 33 H 3.150208 1.079563 2.876743 4.063646 4.431578 34 H 5.116957 5.456691 4.160555 2.759513 2.219742 35 H 7.420920 6.942998 6.348358 5.372670 3.805408 36 H 5.952781 4.892967 2.757002 2.178427 2.211831 37 H 9.280726 9.332502 7.031590 5.735938 5.864775 38 H 11.217752 10.982138 8.579952 7.388737 7.383727 39 H 13.428851 12.998984 10.608299 9.477519 9.304182 40 H 12.375970 11.388676 9.316597 8.419482 7.843572 41 H 9.910719 8.999255 6.899723 5.948125 5.403759 42 H 4.145440 2.666268 1.086398 2.176399 2.905377 43 H 3.904061 3.175187 1.093001 2.120648 3.560887 16 17 18 19 20 16 C 0.000000 17 C 1.346399 0.000000 18 C 2.412866 1.449183 0.000000 19 C 2.772653 2.381074 1.350117 0.000000 20 C 2.440517 2.730526 2.350615 1.335754 0.000000 21 C 2.639624 3.732613 4.054886 3.638283 2.644949 22 C 3.100803 4.135035 4.640628 4.577988 3.861022 23 C 4.748706 5.590541 6.309161 6.614988 6.126470 24 C 4.819411 5.536518 5.946590 6.131925 5.729618 25 C 6.056274 6.587483 6.803156 7.013438 6.773105 26 C 7.171231 7.702846 8.028437 8.334835 8.100386 27 C 8.360167 8.779978 8.970029 9.279154 9.146565 28 C 8.592715 8.894534 8.856645 9.087366 9.061560 29 C 7.696589 7.957891 7.771127 7.899560 7.904214 30 C 6.388201 6.754404 6.668265 6.773036 6.673026 31 C 9.949525 10.175106 10.051593 10.286458 10.334588 32 H 5.578511 6.238030 6.942822 6.575183 5.731860 33 H 5.522828 6.137558 6.035481 4.945722 3.930633 34 H 1.082034 2.111733 3.398041 3.854521 3.429475 35 H 3.307181 2.186105 1.088457 2.159849 3.326936 36 H 3.478971 4.385717 4.370513 3.695252 2.711682 37 H 5.577223 6.363936 7.170100 7.581712 7.136646 38 H 7.269924 7.892090 8.398983 8.758001 8.443321 39 H 9.244553 9.674295 9.935572 10.295088 10.154427 40 H 8.157104 8.315490 7.942057 7.995322 8.094792 41 H 5.797198 6.124483 5.883743 5.863663 5.783295 42 H 4.304751 5.247012 5.269377 4.266089 2.962122 43 H 4.680919 5.880300 6.294737 5.549958 4.219309 21 22 23 24 25 21 C 0.000000 22 C 1.477153 0.000000 23 C 3.889246 2.423874 0.000000 24 C 3.612191 2.217251 1.367359 0.000000 25 C 4.863770 3.588605 2.539929 1.475897 0.000000 26 C 6.093500 4.721502 3.029758 2.508580 1.400429 27 C 7.278760 5.973956 4.411035 3.779784 2.421913 28 C 7.450191 6.309385 5.210518 4.270784 2.795020 29 C 6.490095 5.520762 4.950570 3.765075 2.421810 30 C 5.130566 4.135886 3.768302 2.485931 1.399889 31 C 8.828366 7.727490 6.621908 5.706215 4.230465 32 H 6.304977 7.325806 9.050347 9.461561 10.889509 33 H 5.010981 6.462666 8.797741 8.609908 9.786121 34 H 2.962563 3.079898 4.316036 4.690159 6.019514 35 H 4.885561 5.277304 6.696183 6.245396 6.910429 36 H 1.085143 2.128390 4.478822 3.909784 4.946449 37 H 4.932024 3.482960 1.080076 2.210874 2.943506 38 H 6.288641 4.841019 2.738705 2.738053 2.162304 39 H 8.220194 6.865899 5.072834 4.653786 3.404691 40 H 6.950829 6.156488 5.889950 4.632647 3.404650 41 H 4.480483 3.741652 4.033842 2.677736 2.146991 42 H 2.758369 4.154020 6.488015 6.216876 7.367282 43 H 3.076809 4.111410 6.090100 6.144411 7.430005 26 27 28 29 30 26 C 0.000000 27 C 1.385499 0.000000 28 C 2.408199 1.399635 0.000000 29 C 2.787589 2.425000 1.399015 0.000000 30 C 2.412719 2.787793 2.408279 1.386057 0.000000 31 C 3.720289 2.454083 1.435446 2.454699 3.721193 32 H 11.919407 13.236855 13.612959 12.730824 11.357103 33 H 11.056839 12.181264 12.176313 11.041191 9.793324 34 H 6.990230 8.252166 8.658445 7.906301 6.579221 35 H 8.089201 8.909415 8.703571 7.627853 6.657746 36 H 6.250218 7.318802 7.318957 6.247407 4.960180 37 H 2.923914 4.254136 5.283868 5.303708 4.304039 38 H 1.084356 2.131403 3.384877 3.871783 3.401476 39 H 2.147077 1.083965 2.156788 3.406798 3.871741 40 H 3.871655 3.406926 2.156191 1.084074 2.147689 41 H 3.391951 3.871096 3.392890 2.145205 1.083341 42 H 8.609919 9.730023 9.774227 8.704852 7.438295 43 H 8.498977 9.723578 10.003601 9.119330 7.804305 31 32 33 34 35 31 C 0.000000 32 H 15.022061 0.000000 33 H 13.465072 4.165620 0.000000 34 H 10.046640 5.512322 6.079439 0.000000 35 H 9.808690 7.970370 7.032326 4.190594 0.000000 36 H 8.636668 6.876036 4.876315 3.972010 5.134114 37 H 6.623879 9.745226 9.775795 5.018203 7.497434 38 H 4.583469 11.782915 11.262616 6.929028 8.530636 39 H 2.674934 14.052410 13.153506 9.056141 9.862391 40 H 2.676019 13.196859 11.227980 8.489834 7.721886 41 H 4.597153 10.724820 8.921450 6.142308 5.904514 42 H 11.081856 5.194617 2.573165 4.781401 6.252557 43 H 11.366365 4.810912 3.530140 4.758662 7.315558 36 37 38 39 40 36 H 0.000000 37 H 5.551284 0.000000 38 H 6.588956 2.281067 0.000000 39 H 8.308915 4.708384 2.454777 0.000000 40 H 6.577757 6.321363 4.955820 4.301701 0.000000 41 H 4.180386 4.774914 4.295211 4.955047 2.476678 42 H 2.493514 7.494851 8.824145 10.685852 8.982435 43 H 3.218094 6.969071 8.504731 10.575883 9.574975 41 42 43 41 H 0.000000 42 H 6.643231 0.000000 43 H 7.204029 1.776959 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3249919 0.0642612 0.0618947 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.0085748385 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2862.9744537635 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ 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-94797.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= 36561243. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 2506. Iteration 1 A*A^-1 deviation from orthogonality is 2.15D-15 for 2428 2273. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 3034. Iteration 1 A^-1*A deviation from orthogonality is 1.67D-15 for 3161 489. Error on total polarization charges = 0.00838 SCF Done: E(RwB97XD) = -1754.31092692 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 0.000001492 -0.000000277 0.000000063 2 9 -0.000000169 -0.000002424 -0.000000161 3 9 -0.000001245 0.000001052 -0.000000105 4 8 0.000001403 0.000000540 0.000000106 5 1 0.000001654 0.000000653 0.000000183 6 7 0.000000385 0.000001816 0.000000186 7 7 0.000001104 0.000001339 0.000000202 8 7 0.000000666 0.000001698 0.000000149 9 7 0.000000048 0.000000022 0.000000097 10 7 -0.000001522 -0.000001412 -0.000000150 11 6 0.000001195 0.000001308 0.000000133 12 6 -0.000000153 0.000002198 0.000000102 13 6 0.000000468 0.000001782 0.000000109 14 6 0.000000684 0.000001019 0.000000076 15 6 -0.000000357 -0.000000178 -0.000000148 16 6 0.000000200 -0.000000916 0.000000011 17 6 -0.000000527 -0.000001486 -0.000000159 18 6 -0.000001587 -0.000001461 -0.000000169 19 6 -0.000001854 -0.000000287 -0.000000222 20 6 -0.000001034 0.000000109 0.000000137 21 6 -0.000000031 0.000000630 0.000000094 22 6 0.000000528 0.000000102 0.000000021 23 6 0.000001389 -0.000000727 0.000000092 24 6 0.000000497 -0.000000421 -0.000000011 25 6 0.000000045 -0.000000694 -0.000000039 26 6 0.000000559 -0.000001002 0.000000011 27 6 0.000000141 -0.000001223 -0.000000079 28 6 -0.000000750 -0.000000989 -0.000000058 29 6 -0.000001313 -0.000000711 -0.000000140 30 6 -0.000000911 -0.000000455 -0.000000092 31 6 -0.000001422 -0.000001249 -0.000000314 32 1 0.000001637 0.000001056 0.000000204 33 1 -0.000000683 0.000002405 0.000000091 34 1 0.000000869 -0.000000986 -0.000000003 35 1 -0.000001894 -0.000001968 -0.000000304 36 1 -0.000000509 0.000001126 0.000000011 37 1 0.000001934 -0.000001027 0.000000075 38 1 0.000001293 -0.000001023 0.000000032 39 1 0.000000543 -0.000001410 -0.000000053 40 1 -0.000002058 -0.000000638 -0.000000192 41 1 -0.000001303 -0.000000284 -0.000000102 42 1 -0.000000300 0.000002085 0.000000108 43 1 0.000000886 0.000002306 0.000000211 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002424 RMS 0.000000963 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 0.000000050 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= -1.68D-11 DEPred=-2.14D-11 R= 7.85D-01 Trust test= 7.85D-01 RLast= 1.22D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 -1 0 0 0 -1 0 -1 0 -1 -1 0 0 0 -1 -1 ITU= 0 -1 0 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 -1 0 -1 -1 0 0 -1 0 0 0 -1 -1 -1 0 -1 -1 0 0 ITU= -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 ITU= -1 0 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 0 0 -1 -1 0 -1 Eigenvalues --- 0.00221 0.00268 0.00364 0.00982 0.01164 Eigenvalues --- 0.01276 0.01558 0.01590 0.01688 0.01818 Eigenvalues --- 0.01867 0.01975 0.01990 0.02057 0.02102 Eigenvalues --- 0.02117 0.02144 0.02158 0.02165 0.02198 Eigenvalues --- 0.02212 0.02226 0.02257 0.02274 0.02391 Eigenvalues --- 0.02466 0.02530 0.02553 0.02601 0.02808 Eigenvalues --- 0.03241 0.03550 0.05079 0.05411 0.05500 Eigenvalues --- 0.05827 0.06322 0.06630 0.07126 0.07309 Eigenvalues --- 0.07927 0.08263 0.09242 0.10426 0.12347 Eigenvalues --- 0.13162 0.15153 0.15855 0.15914 0.15969 Eigenvalues --- 0.15994 0.16002 0.16010 0.16038 0.16131 Eigenvalues --- 0.16734 0.17801 0.19288 0.20636 0.20838 Eigenvalues --- 0.22017 0.22683 0.22863 0.22987 0.23846 Eigenvalues --- 0.24036 0.24290 0.24661 0.24779 0.25018 Eigenvalues --- 0.25125 0.25535 0.25858 0.26033 0.28261 Eigenvalues --- 0.29539 0.30095 0.30459 0.30981 0.32474 Eigenvalues --- 0.33237 0.34041 0.34414 0.34843 0.35014 Eigenvalues --- 0.35158 0.35204 0.35291 0.35391 0.35418 Eigenvalues --- 0.35447 0.35474 0.35625 0.35705 0.35792 Eigenvalues --- 0.36005 0.36223 0.36906 0.40672 0.42211 Eigenvalues --- 0.42425 0.42616 0.44231 0.45842 0.46643 Eigenvalues --- 0.46832 0.47933 0.48364 0.49100 0.50498 Eigenvalues --- 0.51287 0.51421 0.52036 0.52742 0.53523 Eigenvalues --- 0.55032 0.56215 0.56862 0.58200 0.61259 Eigenvalues --- 0.64732 0.68179 1.28582 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 208 207 206 205 204 203 202 201 200 199 RFO step: Lambda=-5.24306236D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.21486849D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004971 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29304 0.00000 0.00000 -0.00000 -0.00000 3.29304 R2 3.24018 0.00000 0.00000 -0.00000 -0.00000 3.24018 R3 2.53678 -0.00000 0.00000 -0.00000 -0.00000 2.53678 R4 2.55221 0.00000 0.00000 0.00000 0.00000 2.55221 R5 1.84800 -0.00000 0.00000 -0.00000 -0.00000 1.84800 R6 2.60080 -0.00000 0.00000 0.00000 0.00000 2.60080 R7 2.55997 0.00000 0.00000 -0.00000 -0.00000 2.55997 R8 2.49910 -0.00000 0.00000 -0.00000 -0.00000 2.49910 R9 2.55995 0.00000 0.00000 0.00000 0.00000 2.55995 R10 2.49648 0.00000 0.00000 0.00000 0.00000 2.49648 R11 2.53354 0.00000 0.00000 0.00000 0.00000 2.53354 R12 2.74557 -0.00000 0.00000 -0.00000 -0.00000 2.74557 R13 2.45942 0.00000 0.00000 0.00000 0.00000 2.45942 R14 2.60205 -0.00000 0.00000 -0.00000 -0.00000 2.60205 R15 2.19169 0.00000 0.00000 0.00000 0.00000 2.19169 R16 2.04129 -0.00000 0.00000 -0.00000 -0.00000 2.04129 R17 2.04008 -0.00000 0.00000 -0.00000 -0.00000 2.04008 R18 2.86815 0.00000 0.00000 -0.00000 -0.00000 2.86815 R19 2.05300 -0.00000 0.00000 -0.00000 -0.00000 2.05300 R20 2.06547 -0.00000 0.00000 -0.00000 -0.00000 2.06547 R21 2.96816 -0.00000 0.00000 -0.00000 -0.00000 2.96816 R22 2.77703 0.00000 0.00000 0.00000 0.00000 2.77704 R23 2.79643 -0.00000 0.00000 -0.00000 -0.00000 2.79643 R24 2.77796 -0.00000 0.00000 -0.00000 -0.00000 2.77796 R25 2.99340 0.00000 0.00000 0.00000 0.00000 2.99341 R26 2.54433 0.00000 0.00000 0.00000 0.00000 2.54433 R27 2.04475 -0.00000 0.00000 -0.00000 -0.00000 2.04475 R28 2.73856 -0.00000 0.00000 -0.00000 -0.00000 2.73856 R29 2.55135 0.00000 0.00000 0.00000 0.00000 2.55135 R30 2.05689 -0.00000 0.00000 -0.00000 -0.00000 2.05689 R31 2.52421 0.00000 0.00000 0.00000 0.00000 2.52421 R32 2.79142 0.00000 0.00000 -0.00000 -0.00000 2.79141 R33 2.05062 0.00000 0.00000 -0.00000 -0.00000 2.05062 R34 2.58393 0.00000 0.00000 0.00000 0.00000 2.58393 R35 2.04105 -0.00000 0.00000 -0.00000 -0.00000 2.04105 R36 2.78904 0.00000 0.00000 0.00000 0.00000 2.78904 R37 2.64643 0.00000 0.00000 0.00000 0.00000 2.64643 R38 2.64541 0.00000 0.00000 0.00000 0.00000 2.64541 R39 2.61821 -0.00000 0.00000 -0.00000 -0.00000 2.61821 R40 2.04914 -0.00000 0.00000 -0.00000 -0.00000 2.04914 R41 2.64493 0.00000 0.00000 0.00000 0.00000 2.64493 R42 2.04840 -0.00000 0.00000 -0.00000 -0.00000 2.04840 R43 2.64376 -0.00000 0.00000 -0.00000 -0.00000 2.64376 R44 2.71260 -0.00000 0.00000 -0.00000 -0.00000 2.71260 R45 2.61927 -0.00000 0.00000 -0.00000 -0.00000 2.61927 R46 2.04860 -0.00000 0.00000 -0.00000 -0.00000 2.04860 R47 2.04722 -0.00000 0.00000 -0.00000 -0.00000 2.04722 A1 1.55382 0.00000 0.00000 0.00000 0.00000 1.55382 A2 1.86579 -0.00000 0.00000 -0.00000 -0.00000 1.86579 A3 1.79398 0.00000 0.00000 0.00000 0.00000 1.79398 A4 1.79334 -0.00000 0.00000 -0.00000 -0.00000 1.79334 A5 1.90975 0.00000 0.00000 0.00000 0.00000 1.90975 A6 2.09552 -0.00000 0.00000 -0.00000 -0.00000 2.09552 A7 2.27767 0.00000 0.00000 0.00000 0.00000 2.27767 A8 1.94989 0.00000 0.00000 0.00000 0.00000 1.94989 A9 2.00092 -0.00000 0.00000 -0.00000 -0.00000 2.00092 A10 2.15845 0.00000 0.00000 0.00000 0.00000 2.15845 A11 2.12382 -0.00000 0.00000 -0.00000 -0.00000 2.12382 A12 1.92676 -0.00000 0.00000 -0.00000 -0.00000 1.92676 A13 2.21229 0.00000 0.00000 0.00000 0.00000 2.21229 A14 2.14413 0.00000 0.00000 0.00000 0.00000 2.14413 A15 1.92572 -0.00000 0.00000 -0.00000 -0.00000 1.92572 A16 1.88882 0.00000 0.00000 0.00000 0.00000 1.88882 A17 1.90501 0.00000 0.00000 0.00000 0.00000 1.90501 A18 1.96050 -0.00000 0.00000 0.00000 0.00000 1.96050 A19 1.87661 0.00000 0.00000 -0.00000 -0.00000 1.87661 A20 1.90664 -0.00000 0.00000 0.00000 0.00000 1.90664 A21 1.97503 0.00000 0.00000 -0.00000 -0.00000 1.97503 A22 2.00789 -0.00000 0.00000 -0.00000 -0.00000 2.00789 A23 2.00664 -0.00000 0.00000 -0.00000 -0.00000 2.00664 A24 2.11579 0.00000 0.00000 0.00000 0.00000 2.11579 A25 2.11004 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2.09820 A44 2.19272 0.00000 0.00000 0.00000 0.00000 2.19273 A45 2.02819 -0.00000 0.00000 -0.00000 -0.00000 2.02819 A46 2.13288 -0.00000 0.00000 0.00001 0.00001 2.13288 A47 1.92906 0.00000 0.00000 -0.00000 -0.00000 1.92906 A48 1.94456 -0.00000 0.00000 -0.00000 -0.00000 1.94456 A49 1.99223 -0.00000 0.00000 -0.00000 -0.00000 1.99223 A50 2.19576 0.00000 0.00000 0.00000 0.00000 2.19576 A51 2.09509 -0.00000 0.00000 -0.00000 -0.00000 2.09509 A52 1.93201 -0.00000 0.00000 -0.00000 -0.00000 1.93201 A53 2.10273 -0.00000 0.00000 -0.00000 -0.00000 2.10273 A54 2.24839 0.00000 0.00000 0.00000 0.00000 2.24839 A55 1.99678 -0.00000 0.00000 -0.00000 -0.00000 1.99678 A56 2.07776 -0.00000 0.00000 -0.00000 -0.00000 2.07776 A57 2.20861 0.00000 0.00000 0.00000 0.00000 2.20861 A58 2.11876 0.00000 0.00000 0.00000 0.00000 2.11876 A59 2.08765 -0.00000 0.00000 -0.00000 -0.00000 2.08764 A60 2.07678 -0.00000 0.00000 -0.00000 -0.00000 2.07678 A61 2.10771 -0.00000 0.00000 0.00000 0.00000 2.10771 A62 2.10200 0.00000 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-0.00001 -2.58445 D41 2.44868 0.00000 0.00000 -0.00001 -0.00001 2.44867 D42 -0.10130 0.00000 0.00000 -0.00001 -0.00001 -0.10132 D43 0.07857 -0.00000 0.00000 0.00001 0.00001 0.07858 D44 2.67211 -0.00000 0.00000 0.00000 0.00000 2.67211 D45 -2.39380 -0.00000 0.00000 0.00001 0.00001 -2.39380 D46 0.19973 -0.00000 0.00000 0.00000 0.00000 0.19974 D47 -2.89633 0.00000 0.00000 -0.00000 -0.00000 -2.89633 D48 0.26216 0.00000 0.00000 -0.00000 -0.00000 0.26215 D49 -0.27479 0.00000 0.00000 0.00000 0.00000 -0.27479 D50 2.88369 -0.00000 0.00000 -0.00000 -0.00000 2.88369 D51 2.28131 -0.00000 0.00000 -0.00000 -0.00000 2.28131 D52 -0.84339 -0.00000 0.00000 -0.00001 -0.00001 -0.84340 D53 0.05889 0.00000 0.00000 0.00000 0.00000 0.05889 D54 3.08812 -0.00000 0.00000 0.00000 0.00000 3.08812 D55 -2.51433 0.00000 0.00000 -0.00000 -0.00000 -2.51433 D56 0.51490 -0.00000 0.00000 -0.00000 -0.00000 0.51490 D57 1.21945 0.00000 0.00000 -0.00000 -0.00000 1.21944 D58 -2.03451 -0.00000 0.00000 -0.00000 -0.00000 -2.03451 D59 -0.22433 -0.00000 0.00000 -0.00000 -0.00000 -0.22433 D60 -2.56578 -0.00000 0.00000 -0.00000 -0.00000 -2.56578 D61 2.28271 -0.00000 0.00000 -0.00000 -0.00000 2.28270 D62 -0.05874 -0.00000 0.00000 -0.00000 -0.00000 -0.05874 D63 3.13203 -0.00000 0.00000 -0.00000 -0.00000 3.13203 D64 -0.20394 -0.00000 0.00000 -0.00000 -0.00000 -0.20394 D65 -0.02665 0.00000 0.00000 0.00000 0.00000 -0.02665 D66 2.92057 0.00000 0.00000 0.00000 0.00000 2.92057 D67 -2.83768 -0.00000 0.00000 0.00000 0.00000 -2.83768 D68 0.48450 -0.00000 0.00000 -0.00000 -0.00000 0.48450 D69 0.49456 -0.00000 0.00000 -0.00000 -0.00000 0.49456 D70 -2.46644 -0.00000 0.00000 -0.00000 -0.00000 -2.46645 D71 -0.25981 0.00000 0.00000 0.00000 0.00000 -0.25981 D72 2.68904 0.00000 0.00000 0.00000 0.00000 2.68904 D73 2.77082 -0.00000 0.00000 0.00000 0.00000 2.77082 D74 -0.25483 0.00000 0.00000 0.00000 0.00000 -0.25483 D75 -0.06912 -0.00000 0.00000 -0.00005 -0.00005 -0.06917 D76 3.05655 -0.00000 0.00000 -0.00005 -0.00005 3.05650 D77 1.26326 -0.00000 0.00000 -0.00005 -0.00005 1.26321 D78 -1.89426 -0.00000 0.00000 -0.00004 -0.00004 -1.89430 D79 -2.68464 -0.00000 0.00000 -0.00005 -0.00005 -2.68469 D80 0.44103 -0.00000 0.00000 -0.00004 -0.00004 0.44098 D81 0.00826 0.00000 0.00000 0.00000 0.00000 0.00826 D82 3.13970 0.00000 0.00000 0.00000 0.00000 3.13970 D83 -3.12139 -0.00000 0.00000 -0.00000 -0.00000 -3.12139 D84 0.01005 -0.00000 0.00000 -0.00000 -0.00000 0.01005 D85 -2.95311 -0.00000 0.00000 -0.00002 -0.00002 -2.95314 D86 0.18894 -0.00000 0.00000 -0.00002 -0.00002 0.18892 D87 0.19905 -0.00000 0.00000 -0.00003 -0.00003 0.19903 D88 -2.94207 -0.00000 0.00000 -0.00002 -0.00002 -2.94210 D89 -3.13229 -0.00000 0.00000 -0.00000 -0.00000 -3.13229 D90 0.02182 -0.00000 0.00000 -0.00000 -0.00000 0.02182 D91 0.00885 0.00000 0.00000 -0.00000 -0.00000 0.00884 D92 -3.12023 -0.00000 0.00000 -0.00000 -0.00000 -3.12024 D93 3.13425 0.00000 0.00000 0.00000 0.00000 3.13425 D94 -0.00632 -0.00000 0.00000 0.00000 0.00000 -0.00632 D95 -0.00689 0.00000 0.00000 0.00000 0.00000 -0.00689 D96 3.13573 -0.00000 0.00000 0.00000 0.00000 3.13573 D97 -0.00478 -0.00000 0.00000 0.00000 0.00000 -0.00478 D98 -3.14010 -0.00000 0.00000 -0.00000 -0.00000 -3.14010 D99 3.12451 0.00000 0.00000 0.00000 0.00000 3.12451 D100 -0.01082 0.00000 0.00000 0.00000 0.00000 -0.01082 D101 -0.00135 0.00000 0.00000 0.00000 0.00000 -0.00135 D102 -3.13954 0.00000 0.00000 0.00000 0.00000 -3.13954 D103 3.13399 0.00000 0.00000 0.00000 0.00000 3.13399 D104 -0.00420 0.00000 0.00000 0.00000 0.00000 -0.00420 D105 0.00328 0.00000 0.00000 -0.00000 -0.00000 0.00328 D106 -3.14003 0.00000 0.00000 0.00000 0.00000 -3.14003 D107 3.14146 0.00000 0.00000 0.00000 0.00000 3.14146 D108 -0.00185 0.00000 0.00000 0.00000 0.00000 -0.00185 D109 0.00090 -0.00000 0.00000 -0.00000 -0.00000 0.00090 D110 3.14146 0.00000 0.00000 -0.00000 -0.00000 3.14146 D111 -3.13897 -0.00000 0.00000 -0.00000 -0.00000 -3.13897 D112 0.00159 0.00000 0.00000 -0.00000 -0.00000 0.00159 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000241 0.000006 NO RMS Displacement 0.000050 0.000004 NO Predicted change in Energy=-2.664260D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.698589 5.255634 7.297017 2 9 0 -1.098348 8.020826 3.889176 3 9 0 3.916375 9.708285 4.006341 4 8 0 3.114797 5.639117 4.848453 5 1 0 3.293443 5.419489 3.912413 6 7 0 5.245588 7.458535 0.932368 7 7 0 4.379190 6.034008 2.446629 8 7 0 4.970331 7.082096 3.068873 9 7 0 2.057539 7.509886 8.469825 10 7 0 -0.507642 9.397682 15.390515 11 6 0 4.568159 6.309405 1.168465 12 6 0 5.475838 7.918204 2.150813 13 6 0 4.955343 7.170379 4.519005 14 6 0 3.553385 6.928340 5.047700 15 6 0 2.441464 8.032677 4.942319 16 6 0 1.081351 7.560673 4.600068 17 6 0 0.135991 8.437652 4.212778 18 6 0 0.376350 9.857374 4.376326 19 6 0 1.664926 10.258622 4.339063 20 6 0 2.680434 9.398544 4.454167 21 6 0 3.101056 7.551041 6.299579 22 6 0 2.320440 6.882270 7.360411 23 6 0 1.044182 5.475828 8.866483 24 6 0 1.333858 6.725492 9.339875 25 6 0 0.939465 7.282821 10.648352 26 6 0 0.403345 6.470804 11.655530 27 6 0 0.027310 7.009772 12.875251 28 6 0 0.189780 8.380482 13.107061 29 6 0 0.730945 9.201233 12.111696 30 6 0 1.101438 8.651343 10.894523 31 6 0 -0.195924 8.943273 14.369995 32 1 0 4.204456 5.657420 0.387777 33 1 0 5.989660 8.831495 2.410323 34 1 0 0.851262 6.506390 4.679716 35 1 0 -0.454276 10.488424 4.687092 36 1 0 3.741180 8.326408 6.707724 37 1 0 0.481594 4.685490 9.341272 38 1 0 0.286060 5.404501 11.497197 39 1 0 -0.385588 6.374033 13.650062 40 1 0 0.857375 10.262433 12.293590 41 1 0 1.521066 9.280561 10.118878 42 1 0 5.341373 8.145066 4.804007 43 1 0 5.601836 6.391987 4.932291 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.204087 0.000000 3 F 5.964329 5.292324 0.000000 4 O 2.854500 4.933897 4.231998 0.000000 5 H 3.745124 5.104441 4.334817 0.977917 0.000000 6 N 7.612012 7.021709 4.034537 4.815212 4.104783 7 N 5.596227 6.002650 4.018359 2.742880 1.924839 8 N 5.649554 6.195400 2.981030 2.948237 2.507544 9 N 2.566316 5.585967 5.311395 4.210927 5.164031 10 N 9.355679 11.598511 12.217521 11.763670 12.728750 11 C 6.848650 6.514640 4.475572 4.012961 3.153744 12 C 6.916669 6.800909 3.013187 4.248061 3.756283 13 C 4.689355 6.145496 2.789847 2.416797 2.489073 14 C 3.361196 4.916739 2.990700 1.376282 1.906063 15 C 3.715970 3.693171 2.420554 2.488236 2.935188 16 C 3.601072 2.338417 3.605844 2.808732 3.154503 17 C 4.698881 1.342407 3.993548 4.136323 4.378245 18 C 5.608455 2.405194 3.562429 5.051306 5.330992 19 C 5.812101 3.584105 2.341495 4.868412 5.123603 20 C 5.119524 4.061590 1.350569 3.804921 4.062284 21 C 2.868918 4.864744 3.252289 2.400293 3.206102 22 C 1.742603 5.003388 4.667242 2.913136 3.869774 23 C 1.714631 5.986738 7.055789 4.523127 5.441062 24 C 2.542987 6.107670 6.634232 4.952254 5.916330 25 C 3.989637 7.098154 7.672104 6.408795 7.374693 26 C 4.706477 8.060639 9.018467 7.374277 8.331494 27 C 6.081683 9.112567 10.053077 8.708660 9.671044 28 C 6.767406 9.314399 9.923390 9.180164 10.146021 29 C 6.299621 8.505851 8.723580 8.433630 9.385959 30 C 4.982919 7.369634 7.515853 7.048552 7.999977 31 C 8.198468 10.559964 11.175937 10.608397 11.573839 32 H 7.360598 6.779765 5.439347 4.591876 3.648235 33 H 7.421580 7.285879 2.759446 4.939695 4.600831 34 H 3.022022 2.592190 4.483357 2.429862 2.781071 35 H 6.231262 2.672178 4.491618 6.023296 6.351348 36 H 3.734849 5.608798 3.039365 3.327278 4.057636 37 H 2.446450 6.583770 8.092446 5.294203 6.157740 38 H 4.433837 8.163561 9.370948 7.229287 8.159260 39 H 6.779070 9.924457 11.073638 9.500585 10.453144 40 H 7.123302 8.915371 8.851161 9.049921 9.981616 41 H 4.918786 6.874406 6.579025 6.601324 7.521264 42 H 5.275775 6.505564 2.260651 3.352521 3.523880 43 H 4.703038 6.973784 3.833535 2.599847 2.704549 6 7 8 9 10 6 N 0.000000 7 N 2.252311 0.000000 8 N 2.186807 1.354668 0.000000 9 N 8.184103 6.621720 6.151231 0.000000 10 N 15.681133 14.238666 13.681849 7.618391 0.000000 11 C 1.354677 1.321081 2.090537 7.813720 15.413238 12 C 1.322467 2.200077 1.340690 7.195930 14.604130 13 C 3.609881 2.432701 1.452894 4.911365 12.369107 14 C 4.481140 2.871821 2.438675 3.779773 11.382592 15 C 4.926708 3.738707 3.287640 3.586643 10.941904 16 C 5.550074 4.224186 4.206871 3.991308 11.060436 17 C 6.150426 5.186668 5.149456 4.761884 11.237336 18 C 6.428433 5.862132 5.524153 5.009374 11.059165 19 C 5.680422 5.366181 4.757037 4.977236 11.295833 20 C 4.769351 4.270373 3.539576 4.481131 11.391555 21 C 5.780529 4.333617 3.761856 2.408441 9.953788 22 C 7.085781 5.394743 5.047687 1.301468 8.877382 23 C 9.194189 7.255920 7.183803 2.306864 7.768660 24 C 9.301889 7.567631 7.257862 1.376944 6.866001 25 C 10.628918 8.981064 8.587006 2.459193 5.390256 26 C 11.807164 10.040020 9.744830 3.736946 4.831834 27 C 13.040869 11.342272 10.981973 4.876446 3.509251 28 C 13.214928 11.691959 11.193958 5.074487 2.595237 29 C 12.181804 10.805301 10.209593 4.228916 3.510462 30 C 10.855473 9.431915 8.869706 2.845385 4.833229 31 C 14.573411 13.098174 12.564614 6.476473 1.159791 32 H 2.150476 2.100290 3.131220 8.565067 16.164021 33 H 2.150119 3.228136 2.129111 7.343418 14.526558 34 H 5.853144 4.201916 4.460155 4.102077 11.177093 35 H 7.467705 6.944342 6.606668 5.430467 10.758988 36 H 6.030852 4.880480 4.037370 2.570283 9.725789 37 H 10.054604 8.034044 8.076848 3.349663 7.731538 38 H 11.850383 9.953029 9.787409 4.090937 5.633238 39 H 13.950842 12.179312 11.880605 5.838997 3.490921 40 H 12.497824 11.280311 10.588973 4.861902 3.493137 41 H 10.078879 8.807519 8.150660 2.478401 5.649737 42 H 3.933203 3.307506 2.068397 4.962383 12.159530 43 H 4.154975 2.793122 2.085035 5.130876 12.479358 11 12 13 14 15 11 C 0.000000 12 C 2.092158 0.000000 13 C 3.480992 2.537418 0.000000 14 C 4.057254 3.614916 1.517758 0.000000 15 C 4.662025 4.124687 2.691161 1.570680 0.000000 16 C 5.049693 5.043630 3.894447 2.590593 1.479808 17 C 5.782853 5.747651 4.992586 3.828015 2.451823 18 C 6.360010 5.892204 5.311072 4.373047 2.813283 19 C 5.837617 4.978860 4.516245 3.893485 2.433466 20 C 4.888980 3.912944 3.184986 2.686305 1.470031 21 C 5.479268 4.794440 2.598794 1.469544 1.584042 22 C 6.612156 6.178156 3.885783 2.621241 2.680532 23 C 8.507217 8.408627 6.088452 4.794684 4.887631 24 C 8.798055 8.382194 6.045979 4.836343 4.719536 25 C 10.197216 9.653526 7.328630 6.190762 5.947865 26 C 11.284957 10.870363 8.493531 7.334541 7.187529 27 C 12.576115 12.063386 9.702482 8.585475 8.354992 28 C 12.883696 12.173557 9.895941 8.853014 8.476677 29 C 11.951618 11.107627 8.922940 7.939285 7.462665 30 C 10.587683 9.804354 7.595596 6.570093 6.132467 31 C 14.279851 13.510295 11.257029 10.248046 9.831891 32 H 1.080203 3.136216 4.463174 4.873809 5.430823 33 H 3.150208 1.079563 2.876744 4.063643 4.431570 34 H 5.116934 5.456673 4.160552 2.759515 2.219742 35 H 7.420902 6.942982 6.348359 5.372670 3.805409 36 H 5.952779 4.892965 2.757007 2.178426 2.211830 37 H 9.280726 9.332503 7.031598 5.735942 5.864771 38 H 11.217750 10.982140 8.579959 7.388742 7.383732 39 H 13.428851 12.998981 10.608294 9.477520 9.304198 40 H 12.375975 11.388659 9.316561 8.419476 7.843618 41 H 9.910724 8.999239 6.899689 5.948119 5.403805 42 H 4.145440 2.666268 1.086398 2.176399 2.905381 43 H 3.904060 3.175190 1.093001 2.120648 3.560888 16 17 18 19 20 16 C 0.000000 17 C 1.346399 0.000000 18 C 2.412866 1.449183 0.000000 19 C 2.772654 2.381075 1.350117 0.000000 20 C 2.440517 2.730526 2.350615 1.335755 0.000000 21 C 2.639628 3.732616 4.054886 3.638280 2.644945 22 C 3.100816 4.135047 4.640635 4.577990 3.861021 23 C 4.748711 5.590543 6.309156 6.614980 6.126463 24 C 4.819445 5.536560 5.946623 6.131943 5.729626 25 C 6.056325 6.587550 6.803215 7.013473 6.773123 26 C 7.171265 7.702890 8.028474 8.334856 8.100396 27 C 8.360212 8.780039 8.970083 9.279187 9.146582 28 C 8.592782 8.894629 8.856735 9.087422 9.061588 29 C 7.696673 7.958010 7.771243 7.899634 7.904251 30 C 6.388281 6.754515 6.668370 6.773103 6.673060 31 C 9.949597 10.175208 10.051691 10.286520 10.334619 32 H 5.578490 6.238007 6.942804 6.575176 5.731856 33 H 5.522813 6.137540 6.035466 4.945711 3.930625 34 H 1.082034 2.111733 3.398041 3.854522 3.429475 35 H 3.307181 2.186105 1.088457 2.159849 3.326936 36 H 3.478973 4.385717 4.370510 3.695244 2.711673 37 H 5.577221 6.363930 7.170088 7.581699 7.136636 38 H 7.269935 7.892103 8.398990 8.758004 8.443322 39 H 9.244588 9.674341 9.935612 10.295112 10.154439 40 H 8.157203 8.315632 7.942200 7.995414 8.094838 41 H 5.797295 6.124618 5.883876 5.863750 5.783339 42 H 4.304753 5.247014 5.269380 4.266094 2.962126 43 H 4.680917 5.880298 6.294737 5.549959 4.219310 21 22 23 24 25 21 C 0.000000 22 C 1.477153 0.000000 23 C 3.889246 2.423875 0.000000 24 C 3.612190 2.217251 1.367359 0.000000 25 C 4.863769 3.588606 2.539930 1.475898 0.000000 26 C 6.093502 4.721504 3.029757 2.508581 1.400429 27 C 7.278760 5.973957 4.411035 3.779784 2.421913 28 C 7.450189 6.309385 5.210520 4.270784 2.795020 29 C 6.490090 5.520760 4.950572 3.765075 2.421810 30 C 5.130561 4.135884 3.768305 2.485931 1.399889 31 C 8.828364 7.727489 6.621909 5.706215 4.230465 32 H 6.304974 7.325803 9.050346 9.461563 10.889513 33 H 5.010978 6.462663 8.797742 8.609903 9.786112 34 H 2.962571 3.079918 4.316051 4.690201 6.019571 35 H 4.885562 5.277312 6.696178 6.245436 6.910501 36 H 1.085143 2.128388 4.478822 3.909776 4.946437 37 H 4.932024 3.482960 1.080076 2.210875 2.943507 38 H 6.288646 4.841023 2.738703 2.738054 2.162304 39 H 8.220197 6.865901 5.072833 4.653786 3.404691 40 H 6.950822 6.156486 5.889953 4.632647 3.404650 41 H 4.480475 3.741650 4.033845 2.677736 2.146991 42 H 2.758373 4.154021 6.488020 6.216870 7.367268 43 H 3.076814 4.111412 6.090110 6.144401 7.429983 26 27 28 29 30 26 C 0.000000 27 C 1.385499 0.000000 28 C 2.408199 1.399635 0.000000 29 C 2.787589 2.425000 1.399015 0.000000 30 C 2.412719 2.787793 2.408279 1.386057 0.000000 31 C 3.720289 2.454083 1.435446 2.454698 3.721192 32 H 11.919408 13.236858 13.612967 12.730835 11.357113 33 H 11.056836 12.181257 12.176298 11.041170 9.793305 34 H 6.990270 8.252217 8.658517 7.906389 6.579304 35 H 8.089246 8.909483 8.703683 7.627998 6.657876 36 H 6.250215 7.318795 7.318940 6.247379 4.960153 37 H 2.923912 4.254136 5.283871 5.303713 4.304044 38 H 1.084356 2.131402 3.384877 3.871783 3.401476 39 H 2.147076 1.083965 2.156788 3.406798 3.871741 40 H 3.871655 3.406926 2.156191 1.084074 2.147688 41 H 3.391951 3.871096 3.392890 2.145205 1.083341 42 H 8.609915 9.730013 9.774203 8.704818 7.438263 43 H 8.498969 9.723560 10.003566 9.119282 7.804261 31 32 33 34 35 31 C 0.000000 32 H 15.022070 0.000000 33 H 13.465055 4.165620 0.000000 34 H 10.046716 5.512296 6.079423 0.000000 35 H 9.808815 7.970351 7.032311 4.190594 0.000000 36 H 8.636649 6.876034 4.876313 3.972016 5.134113 37 H 6.623882 9.745225 9.775797 5.018210 7.497419 38 H 4.583468 11.782912 11.262620 6.929045 8.530645 39 H 2.674934 14.052410 13.153503 9.056181 9.862442 40 H 2.676019 13.196874 11.227952 8.489934 7.722067 41 H 4.597152 10.724834 8.921425 6.142406 5.904677 42 H 11.081829 5.194617 2.573166 4.781403 6.252563 43 H 11.366325 4.810911 3.530145 4.758659 7.315559 36 37 38 39 40 36 H 0.000000 37 H 5.551285 0.000000 38 H 6.588964 2.281058 0.000000 39 H 8.308913 4.708381 2.454776 0.000000 40 H 6.577722 6.321368 4.955819 4.301701 0.000000 41 H 4.180346 4.774920 4.295211 4.955047 2.476677 42 H 2.493520 7.494858 8.824153 10.685847 8.982390 43 H 3.218103 6.969084 8.504740 10.575874 9.574915 41 42 43 41 H 0.000000 42 H 6.643189 0.000000 43 H 7.203974 1.776959 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3249904 0.0642609 0.0618947 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.0076724807 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2862.9735514234 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ 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-94797.chk" B after Tr= -0.000012 -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= 36561243. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 2412. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3278 360. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 2412. Iteration 1 A^-1*A deviation from orthogonality is 2.48D-15 for 2361 1843. Error on total polarization charges = 0.00838 SCF Done: E(RwB97XD) = -1754.31092692 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 0.000001736 -0.000000349 0.000000162 2 9 -0.000000185 -0.000002456 -0.000000161 3 9 -0.000001451 0.000001096 0.000000028 4 8 0.000001527 0.000000628 0.000000194 5 1 0.000001633 0.000000571 0.000000125 6 7 0.000000290 0.000001864 0.000000081 7 7 0.000001496 0.000001249 0.000000134 8 7 0.000000307 0.000001855 0.000000147 9 7 -0.000000099 -0.000000014 -0.000000150 10 7 -0.000001729 -0.000001401 -0.000000282 11 6 0.000001055 0.000001412 0.000000240 12 6 0.000000159 0.000001848 0.000000147 13 6 0.000000319 0.000001882 0.000000175 14 6 0.000000270 0.000000543 0.000000129 15 6 -0.000000054 0.000000505 0.000000160 16 6 0.000000038 -0.000000848 -0.000000090 17 6 -0.000000417 -0.000001636 -0.000000120 18 6 -0.000001361 -0.000001319 -0.000000218 19 6 -0.000001620 -0.000000670 -0.000000125 20 6 -0.000001338 0.000000315 -0.000000305 21 6 0.000000221 0.000000598 -0.000000017 22 6 0.000000378 0.000000210 0.000000081 23 6 0.000001410 -0.000000605 0.000000026 24 6 0.000000495 -0.000000488 0.000000056 25 6 0.000000068 -0.000000598 -0.000000028 26 6 0.000000600 -0.000000926 -0.000000059 27 6 0.000000161 -0.000001072 -0.000000029 28 6 -0.000000890 -0.000001109 -0.000000209 29 6 -0.000001384 -0.000000735 -0.000000133 30 6 -0.000000906 -0.000000628 -0.000000115 31 6 -0.000001076 -0.000001235 -0.000000015 32 1 0.000001610 0.000001088 0.000000168 33 1 -0.000000679 0.000002457 0.000000104 34 1 0.000000825 -0.000001091 0.000000014 35 1 -0.000001964 -0.000001913 -0.000000238 36 1 -0.000000485 0.000001039 0.000000055 37 1 0.000001900 -0.000001063 0.000000100 38 1 0.000001357 -0.000001110 0.000000042 39 1 0.000000577 -0.000001419 -0.000000031 40 1 -0.000002127 -0.000000604 -0.000000207 41 1 -0.000001326 -0.000000262 -0.000000144 42 1 -0.000000305 0.000002126 0.000000101 43 1 0.000000964 0.000002267 0.000000207 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002457 RMS 0.000000969 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000255 RMS 0.000000056 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= 2.05D-11 DEPred=-2.66D-11 R=-7.68D-01 Trust test=-7.68D-01 RLast= 1.35D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 -1 0 0 0 -1 0 -1 0 -1 -1 0 0 0 -1 ITU= -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 -1 0 -1 -1 0 0 -1 0 0 0 -1 -1 -1 0 -1 -1 0 ITU= 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 ITU= -1 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 0 0 -1 -1 0 Eigenvalues --- 0.00221 0.00268 0.00364 0.00982 0.01164 Eigenvalues --- 0.01276 0.01558 0.01590 0.01688 0.01818 Eigenvalues --- 0.01867 0.01975 0.01990 0.02057 0.02102 Eigenvalues --- 0.02117 0.02144 0.02158 0.02165 0.02198 Eigenvalues --- 0.02212 0.02226 0.02257 0.02274 0.02391 Eigenvalues --- 0.02466 0.02530 0.02553 0.02601 0.02808 Eigenvalues --- 0.03241 0.03550 0.05079 0.05411 0.05500 Eigenvalues --- 0.05827 0.06322 0.06630 0.07126 0.07309 Eigenvalues --- 0.07927 0.08263 0.09242 0.10426 0.12347 Eigenvalues --- 0.13162 0.15153 0.15855 0.15914 0.15969 Eigenvalues --- 0.15994 0.16002 0.16010 0.16038 0.16131 Eigenvalues --- 0.16734 0.17801 0.19288 0.20636 0.20838 Eigenvalues --- 0.22017 0.22683 0.22863 0.22987 0.23846 Eigenvalues --- 0.24036 0.24290 0.24661 0.24779 0.25018 Eigenvalues --- 0.25125 0.25535 0.25858 0.26033 0.28261 Eigenvalues --- 0.29539 0.30095 0.30459 0.30981 0.32474 Eigenvalues --- 0.33237 0.34041 0.34414 0.34843 0.35014 Eigenvalues --- 0.35158 0.35204 0.35291 0.35391 0.35418 Eigenvalues --- 0.35447 0.35474 0.35625 0.35705 0.35792 Eigenvalues --- 0.36005 0.36223 0.36906 0.40672 0.42211 Eigenvalues --- 0.42425 0.42616 0.44231 0.45842 0.46643 Eigenvalues --- 0.46832 0.47933 0.48364 0.49100 0.50498 Eigenvalues --- 0.51287 0.51421 0.52036 0.52742 0.53523 Eigenvalues --- 0.55032 0.56215 0.56862 0.58200 0.61259 Eigenvalues --- 0.64732 0.68179 1.28582 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 209 208 207 206 205 204 203 202 201 200 RFO step: Lambda=-5.92438793D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.21486831D-03 Quartic linear search produced a step of -0.72092. Iteration 1 RMS(Cart)= 0.00003688 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29304 -0.00000 0.00000 0.00000 0.00000 3.29304 R2 3.24018 -0.00000 0.00000 0.00000 0.00000 3.24018 R3 2.53678 0.00000 0.00000 0.00000 0.00000 2.53678 R4 2.55221 -0.00000 -0.00000 0.00000 0.00000 2.55221 R5 1.84800 0.00000 0.00000 0.00000 0.00000 1.84800 R6 2.60080 -0.00000 -0.00000 -0.00000 -0.00000 2.60080 R7 2.55997 -0.00000 0.00000 -0.00000 0.00000 2.55997 R8 2.49910 0.00000 0.00000 -0.00000 0.00000 2.49910 R9 2.55995 -0.00000 -0.00000 0.00000 -0.00000 2.55995 R10 2.49648 -0.00000 -0.00000 0.00000 -0.00000 2.49648 R11 2.53354 -0.00000 -0.00000 0.00000 -0.00000 2.53354 R12 2.74557 0.00000 0.00000 -0.00000 0.00000 2.74557 R13 2.45942 -0.00000 -0.00000 0.00000 -0.00000 2.45942 R14 2.60205 0.00000 0.00000 0.00000 0.00000 2.60205 R15 2.19169 -0.00000 -0.00000 0.00000 -0.00000 2.19169 R16 2.04129 0.00000 0.00000 -0.00000 0.00000 2.04129 R17 2.04008 0.00000 0.00000 -0.00000 0.00000 2.04008 R18 2.86815 0.00000 0.00000 0.00000 0.00000 2.86815 R19 2.05300 0.00000 0.00000 -0.00000 0.00000 2.05300 R20 2.06547 0.00000 0.00000 -0.00000 0.00000 2.06547 R21 2.96816 0.00000 0.00000 0.00000 0.00000 2.96816 R22 2.77704 -0.00000 -0.00000 -0.00000 -0.00000 2.77703 R23 2.79643 0.00000 0.00000 -0.00000 0.00000 2.79643 R24 2.77796 0.00000 0.00000 -0.00000 0.00000 2.77796 R25 2.99341 0.00000 -0.00000 0.00000 -0.00000 2.99340 R26 2.54433 -0.00000 -0.00000 0.00000 -0.00000 2.54433 R27 2.04475 0.00000 0.00000 -0.00000 0.00000 2.04475 R28 2.73856 0.00000 0.00000 -0.00000 0.00000 2.73856 R29 2.55135 -0.00000 -0.00000 0.00000 -0.00000 2.55135 R30 2.05689 0.00000 0.00000 -0.00000 0.00000 2.05689 R31 2.52421 -0.00000 -0.00000 0.00000 -0.00000 2.52421 R32 2.79141 -0.00000 0.00000 0.00000 0.00000 2.79141 R33 2.05062 -0.00000 0.00000 0.00000 0.00000 2.05062 R34 2.58393 -0.00000 -0.00000 0.00000 -0.00000 2.58393 R35 2.04105 0.00000 0.00000 -0.00000 0.00000 2.04105 R36 2.78904 -0.00000 -0.00000 0.00000 -0.00000 2.78904 R37 2.64643 -0.00000 -0.00000 0.00000 -0.00000 2.64643 R38 2.64541 -0.00000 -0.00000 0.00000 -0.00000 2.64541 R39 2.61821 0.00000 0.00000 -0.00000 0.00000 2.61821 R40 2.04914 0.00000 0.00000 -0.00000 0.00000 2.04914 R41 2.64493 -0.00000 -0.00000 0.00000 -0.00000 2.64493 R42 2.04840 0.00000 0.00000 0.00000 0.00000 2.04840 R43 2.64376 -0.00000 0.00000 -0.00000 0.00000 2.64376 R44 2.71260 0.00000 0.00000 -0.00000 0.00000 2.71260 R45 2.61927 0.00000 0.00000 -0.00000 0.00000 2.61927 R46 2.04860 0.00000 0.00000 -0.00000 0.00000 2.04860 R47 2.04722 0.00000 0.00000 -0.00000 0.00000 2.04722 A1 1.55382 -0.00000 -0.00000 0.00000 -0.00000 1.55382 A2 1.86579 0.00000 0.00000 0.00000 0.00000 1.86579 A3 1.79398 -0.00000 -0.00000 0.00000 -0.00000 1.79398 A4 1.79334 0.00000 0.00000 0.00000 0.00000 1.79334 A5 1.90975 -0.00000 -0.00000 -0.00000 -0.00000 1.90975 A6 2.09552 0.00000 0.00000 -0.00000 0.00000 2.09552 A7 2.27767 -0.00000 -0.00000 0.00000 -0.00000 2.27767 A8 1.94989 -0.00000 -0.00000 0.00000 -0.00000 1.94989 A9 2.00092 0.00000 0.00000 -0.00000 -0.00000 2.00092 A10 2.15845 -0.00000 -0.00000 0.00000 -0.00000 2.15845 A11 2.12382 0.00000 0.00000 0.00000 0.00000 2.12382 A12 1.92676 0.00000 0.00000 -0.00000 0.00000 1.92676 A13 2.21229 -0.00000 -0.00000 0.00000 -0.00000 2.21229 A14 2.14413 -0.00000 -0.00000 0.00000 -0.00000 2.14413 A15 1.92572 0.00000 0.00000 0.00000 0.00000 1.92572 A16 1.88882 -0.00000 -0.00000 -0.00000 -0.00000 1.88882 A17 1.90501 -0.00000 -0.00000 0.00000 -0.00000 1.90501 A18 1.96050 -0.00000 -0.00000 -0.00000 -0.00000 1.96050 A19 1.87661 -0.00000 0.00000 0.00000 0.00000 1.87661 A20 1.90664 0.00000 -0.00000 -0.00000 -0.00000 1.90664 A21 1.97503 -0.00000 0.00000 0.00000 0.00000 1.97503 A22 2.00789 0.00000 0.00000 -0.00000 0.00000 2.00789 A23 2.00664 0.00000 0.00000 0.00000 0.00000 2.00664 A24 2.11579 -0.00000 -0.00000 -0.00000 -0.00000 2.11579 A25 2.11004 -0.00000 -0.00000 -0.00000 -0.00000 2.11004 A26 2.02853 -0.00000 -0.00000 -0.00000 -0.00000 2.02853 A27 2.16575 0.00000 0.00000 -0.00000 0.00000 2.16575 A28 1.94870 -0.00000 -0.00000 0.00000 -0.00000 1.94870 A29 2.07591 -0.00000 -0.00000 -0.00000 -0.00000 2.07590 A30 2.09364 0.00000 0.00000 0.00000 0.00000 2.09365 A31 2.09916 -0.00000 0.00000 0.00000 0.00000 2.09916 A32 2.08197 0.00000 -0.00000 -0.00000 -0.00000 2.08197 A33 2.10193 0.00000 0.00000 -0.00000 0.00000 2.10193 A34 2.10913 -0.00000 0.00000 -0.00000 0.00000 2.10913 A35 2.07591 0.00000 0.00000 -0.00000 0.00000 2.07591 A36 2.08196 -0.00000 -0.00000 0.00000 -0.00000 2.08196 A37 2.03346 -0.00000 -0.00000 0.00000 -0.00000 2.03346 A38 2.06421 0.00000 0.00000 -0.00000 0.00000 2.06421 A39 2.16991 -0.00000 0.00000 -0.00000 0.00000 2.16991 A40 2.13159 0.00000 0.00000 -0.00000 0.00000 2.13159 A41 2.06231 0.00000 0.00000 -0.00000 0.00000 2.06231 A42 2.11704 -0.00000 0.00000 -0.00000 -0.00000 2.11704 A43 2.09820 0.00000 -0.00000 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2.10200 -0.00000 -0.00000 0.00000 -0.00000 2.10200 A63 2.07341 -0.00000 0.00000 0.00000 0.00000 2.07341 A64 2.08894 0.00000 -0.00000 -0.00000 -0.00000 2.08894 A65 2.09960 -0.00000 0.00000 -0.00000 0.00000 2.09960 A66 2.09463 -0.00000 -0.00000 0.00000 -0.00000 2.09463 A67 2.09625 -0.00000 0.00000 0.00000 0.00000 2.09625 A68 2.09265 0.00000 -0.00000 -0.00000 -0.00000 2.09265 A69 2.09428 0.00000 0.00000 -0.00000 0.00000 2.09428 A70 2.08913 0.00000 -0.00000 -0.00000 -0.00000 2.08913 A71 2.09442 -0.00000 -0.00000 0.00000 -0.00000 2.09442 A72 2.09963 -0.00000 0.00000 -0.00000 0.00000 2.09963 A73 2.10754 -0.00000 -0.00000 -0.00000 -0.00000 2.10754 A74 2.07912 -0.00000 -0.00000 0.00000 -0.00000 2.07912 A75 2.09653 0.00000 0.00000 0.00000 0.00000 2.09653 A76 3.14130 -0.00000 -0.00000 -0.00000 -0.00000 3.14130 A77 3.14161 -0.00000 -0.00000 0.00000 -0.00000 3.14161 D1 0.00755 -0.00000 -0.00000 0.00000 -0.00000 0.00755 D2 3.13404 -0.00000 -0.00000 0.00000 -0.00000 3.13403 D3 -0.00857 0.00000 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0.00159 -0.00000 0.00000 0.00000 0.00000 0.00159 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000175 0.000006 NO RMS Displacement 0.000037 0.000004 NO Predicted change in Energy=-2.655732D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.698641 5.255610 7.297034 2 9 0 -1.098348 8.020865 3.889242 3 9 0 3.916393 9.708278 4.006342 4 8 0 3.114790 5.639113 4.848442 5 1 0 3.293426 5.419490 3.912399 6 7 0 5.245567 7.458533 0.932351 7 7 0 4.379167 6.034007 2.446610 8 7 0 4.970321 7.082087 3.068856 9 7 0 2.057549 7.509880 8.469822 10 7 0 -0.507707 9.397700 15.390479 11 6 0 4.568130 6.309408 1.168447 12 6 0 5.475831 7.918194 2.150796 13 6 0 4.955345 7.170363 4.518988 14 6 0 3.553390 6.928330 5.047695 15 6 0 2.441478 8.032681 4.942336 16 6 0 1.081356 7.560690 4.600102 17 6 0 0.135999 8.437679 4.212828 18 6 0 0.376373 9.857398 4.376376 19 6 0 1.664953 10.258634 4.339097 20 6 0 2.680455 9.398547 4.454185 21 6 0 3.101082 7.551027 6.299583 22 6 0 2.320466 6.882257 7.360416 23 6 0 1.044221 5.475810 8.866495 24 6 0 1.333875 6.725483 9.339876 25 6 0 0.939465 7.282818 10.648345 26 6 0 0.403373 6.470798 11.655535 27 6 0 0.027321 7.009771 12.875249 28 6 0 0.189748 8.380490 13.107039 29 6 0 0.730886 9.201244 12.111662 30 6 0 1.101395 8.651349 10.894497 31 6 0 -0.195973 8.943287 14.369966 32 1 0 4.204417 5.657430 0.387758 33 1 0 5.989661 8.831479 2.410307 34 1 0 0.851258 6.506409 4.679751 35 1 0 -0.454242 10.488455 4.687156 36 1 0 3.741220 8.326383 6.707727 37 1 0 0.481641 4.685468 9.341287 38 1 0 0.286124 5.404489 11.497218 39 1 0 -0.385555 6.374030 13.650069 40 1 0 0.857283 10.262451 12.293541 41 1 0 1.521003 9.280569 10.118843 42 1 0 5.341384 8.145046 4.803991 43 1 0 5.601837 6.391965 4.932264 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.204117 0.000000 3 F 5.964338 5.292325 0.000000 4 O 2.854498 4.933897 4.231997 0.000000 5 H 3.745124 5.104446 4.334814 0.977917 0.000000 6 N 7.612014 7.021729 4.034536 4.815213 4.104782 7 N 5.596226 6.002663 4.018357 2.742880 1.924838 8 N 5.649549 6.195408 2.981028 2.948236 2.507543 9 N 2.566316 5.585921 5.311394 4.210929 5.164033 10 N 9.355678 11.598404 12.217515 11.763672 12.728750 11 C 6.848653 6.514660 4.475570 4.012961 3.153744 12 C 6.916667 6.800923 3.013187 4.248061 3.756283 13 C 4.689343 6.145498 2.789846 2.416798 2.489073 14 C 3.361192 4.916738 2.990701 1.376282 1.906063 15 C 3.715983 3.693172 2.420554 2.488238 2.935192 16 C 3.601094 2.338417 3.605845 2.808733 3.154509 17 C 4.698908 1.342407 3.993549 4.136323 4.378249 18 C 5.608484 2.405194 3.562429 5.051307 5.330995 19 C 5.812123 3.584105 2.341495 4.868411 5.123603 20 C 5.119539 4.061591 1.350569 3.804921 4.062285 21 C 2.868918 4.864741 3.252294 2.400294 3.206103 22 C 1.742603 5.003376 4.667246 2.913138 3.869776 23 C 1.714631 5.986731 7.055794 4.523126 5.441062 24 C 2.542987 6.107629 6.634232 4.952255 5.916330 25 C 3.989637 7.098090 7.672102 6.408797 7.374693 26 C 4.706477 8.060594 9.018466 7.374279 8.331495 27 C 6.081683 9.112506 10.053075 8.708662 9.671045 28 C 6.767406 9.314307 9.923386 9.180166 10.146021 29 C 6.299620 8.505739 8.723574 8.433632 9.385957 30 C 4.982919 7.369531 7.515849 7.048553 7.999975 31 C 8.198468 10.559863 11.175932 10.608399 11.573839 32 H 7.360603 6.779788 5.439345 4.591876 3.648234 33 H 7.421577 7.285891 2.759447 4.939695 4.600830 34 H 3.022040 2.592190 4.483357 2.429863 2.781080 35 H 6.231294 2.672179 4.491618 6.023297 6.351352 36 H 3.734844 5.608798 3.039375 3.327278 4.057636 37 H 2.446451 6.583771 8.092452 5.294202 6.157739 38 H 4.433837 8.163546 9.370948 7.229289 8.159263 39 H 6.779070 9.924409 11.073636 9.500587 10.453146 40 H 7.123301 8.915237 8.851154 9.049922 9.981614 41 H 4.918785 6.874284 6.579019 6.601324 7.521261 42 H 5.275764 6.505562 2.260650 3.352521 3.523880 43 H 4.703018 6.973786 3.833534 2.599849 2.704551 6 7 8 9 10 6 N 0.000000 7 N 2.252311 0.000000 8 N 2.186807 1.354668 0.000000 9 N 8.184105 6.621722 6.151235 0.000000 10 N 15.681135 14.238669 13.681858 7.618391 0.000000 11 C 1.354677 1.321081 2.090537 7.813721 15.413236 12 C 1.322467 2.200077 1.340690 7.195934 14.604138 13 C 3.609881 2.432702 1.452894 4.911373 12.369126 14 C 4.481142 2.871823 2.438676 3.779775 11.382595 15 C 4.926717 3.738714 3.287644 3.586626 10.941876 16 C 5.550089 4.224198 4.206878 3.991274 11.060378 17 C 6.150442 5.186679 5.149463 4.761845 11.237254 18 C 6.428446 5.862140 5.524158 5.009341 11.059086 19 C 5.680430 5.366185 4.757039 4.977215 11.295782 20 C 4.769357 4.270376 3.539577 4.481118 11.391528 21 C 5.780532 4.333619 3.761856 2.408442 9.953790 22 C 7.085784 5.394745 5.047688 1.301468 8.877382 23 C 9.194190 7.255920 7.183801 2.306864 7.768659 24 C 9.301891 7.567632 7.257865 1.376944 6.866000 25 C 10.628920 8.981066 8.587011 2.459193 5.390256 26 C 11.807165 10.040021 9.744832 3.736945 4.831834 27 C 13.040870 11.342274 10.981977 4.876445 3.509251 28 C 13.214929 11.691962 11.193965 5.074487 2.595237 29 C 12.181806 10.805304 10.209603 4.228918 3.510462 30 C 10.855475 9.431917 8.869714 2.845387 4.833229 31 C 14.573412 13.098177 12.564623 6.476473 1.159791 32 H 2.150476 2.100290 3.131220 8.565067 16.164014 33 H 2.150119 3.228136 2.129111 7.343423 14.526571 34 H 5.853162 4.201931 4.460165 4.102040 11.177031 35 H 7.467718 6.944350 6.606673 5.430429 10.758890 36 H 6.030854 4.880480 4.037369 2.570293 9.725804 37 H 10.054606 8.034043 8.076845 3.349663 7.731536 38 H 11.850384 9.953030 9.787407 4.090934 5.633239 39 H 13.950844 12.179314 11.880607 5.838996 3.490920 40 H 12.497826 11.280313 10.588986 4.861904 3.493138 41 H 10.078880 8.807521 8.150671 2.478404 5.649737 42 H 3.933203 3.307506 2.068397 4.962391 12.159553 43 H 4.154973 2.793122 2.085035 5.130890 12.479392 11 12 13 14 15 11 C 0.000000 12 C 2.092158 0.000000 13 C 3.480992 2.537418 0.000000 14 C 4.057256 3.614918 1.517758 0.000000 15 C 4.662034 4.124693 2.691160 1.570681 0.000000 16 C 5.049709 5.043641 3.894448 2.590592 1.479808 17 C 5.782869 5.747663 4.992587 3.828014 2.451823 18 C 6.360022 5.892214 5.311072 4.373047 2.813283 19 C 5.837623 4.978866 4.516244 3.893485 2.433466 20 C 4.888984 3.912948 3.184985 2.686306 1.470031 21 C 5.479271 4.794442 2.598791 1.469544 1.584041 22 C 6.612158 6.178158 3.885783 2.621241 2.680528 23 C 8.507218 8.408627 6.088449 4.794682 4.887631 24 C 8.798055 8.382197 6.045984 4.836343 4.719524 25 C 10.197216 9.653531 7.328640 6.190763 5.947847 26 C 11.284958 10.870365 8.493535 7.334541 7.187516 27 C 12.576115 12.063390 9.702490 8.585476 8.354975 28 C 12.883695 12.173564 9.895956 8.853016 8.476653 29 C 11.951616 11.107636 8.922961 7.939288 7.462634 30 C 10.587681 9.804362 7.595615 6.570096 6.132438 31 C 14.279849 13.510303 11.257047 10.248049 9.831864 32 H 1.080203 3.136216 4.463174 4.873811 5.430833 33 H 3.150208 1.079563 2.876744 4.063645 4.431574 34 H 5.116953 5.456686 4.160554 2.759513 2.219742 35 H 7.420915 6.942991 6.348358 5.372670 3.805409 36 H 5.952781 4.892966 2.757003 2.178426 2.211831 37 H 9.280727 9.332503 7.031593 5.735940 5.864774 38 H 11.217753 10.982139 8.579955 7.388739 7.383727 39 H 13.428852 12.998983 10.608299 9.477520 9.304185 40 H 12.375971 11.388670 9.316588 8.419480 7.843582 41 H 9.910720 8.999250 6.899714 5.948123 5.403769 42 H 4.145440 2.666268 1.086398 2.176399 2.905378 43 H 3.904060 3.175188 1.093001 2.120648 3.560887 16 17 18 19 20 16 C 0.000000 17 C 1.346399 0.000000 18 C 2.412866 1.449183 0.000000 19 C 2.772654 2.381075 1.350117 0.000000 20 C 2.440518 2.730526 2.350615 1.335755 0.000000 21 C 2.639625 3.732615 4.054887 3.638283 2.644948 22 C 3.100806 4.135039 4.640631 4.577989 3.861021 23 C 4.748706 5.590541 6.309160 6.614986 6.126468 24 C 4.819418 5.536528 5.946598 6.131929 5.729618 25 C 6.056285 6.587499 6.803171 7.013446 6.773107 26 C 7.171238 7.702857 8.028446 8.334839 8.100386 27 C 8.360177 8.779993 8.970042 9.279161 9.146567 28 C 8.592730 8.894558 8.856668 9.087379 9.061565 29 C 7.696609 7.957921 7.771156 7.899577 7.904221 30 C 6.388219 6.754432 6.668292 6.773052 6.673032 31 C 9.949542 10.175131 10.051617 10.286472 10.334593 32 H 5.578507 6.238025 6.942818 6.575183 5.731862 33 H 5.522822 6.137549 6.035473 4.945716 3.930629 34 H 1.082034 2.111733 3.398041 3.854521 3.429475 35 H 3.307181 2.186105 1.088457 2.159849 3.326936 36 H 3.478972 4.385718 4.370515 3.695252 2.711680 37 H 5.577221 6.363934 7.170097 7.581709 7.136643 38 H 7.269925 7.892092 8.398984 8.758001 8.443319 39 H 9.244560 9.674306 9.935581 10.295092 10.154428 40 H 8.157128 8.315526 7.942093 7.995344 8.094801 41 H 5.797221 6.124517 5.883777 5.863685 5.783304 42 H 4.304751 5.247012 5.269378 4.266091 2.962123 43 H 4.680918 5.880299 6.294737 5.549958 4.219309 21 22 23 24 25 21 C 0.000000 22 C 1.477153 0.000000 23 C 3.889247 2.423875 0.000000 24 C 3.612191 2.217251 1.367359 0.000000 25 C 4.863770 3.588606 2.539929 1.475897 0.000000 26 C 6.093501 4.721503 3.029758 2.508580 1.400429 27 C 7.278760 5.973956 4.411035 3.779784 2.421913 28 C 7.450190 6.309385 5.210519 4.270784 2.795020 29 C 6.490093 5.520761 4.950571 3.765075 2.421810 30 C 5.130564 4.135885 3.768303 2.485931 1.399889 31 C 8.828365 7.727489 6.621908 5.706215 4.230465 32 H 6.304977 7.325806 9.050348 9.461562 10.889511 33 H 5.010979 6.462665 8.797741 8.609906 9.786118 34 H 2.962565 3.079902 4.316038 4.690168 6.019527 35 H 4.885563 5.277308 6.696183 6.245408 6.910449 36 H 1.085143 2.128390 4.478822 3.909782 4.946446 37 H 4.932024 3.482960 1.080076 2.210874 2.943506 38 H 6.288643 4.841020 2.738705 2.738053 2.162304 39 H 8.220195 6.865900 5.072834 4.653786 3.404691 40 H 6.950827 6.156488 5.889951 4.632647 3.404650 41 H 4.480481 3.741652 4.033843 2.677736 2.146991 42 H 2.758370 4.154021 6.488017 6.216875 7.367279 43 H 3.076810 4.111411 6.090104 6.144410 7.430001 26 27 28 29 30 26 C 0.000000 27 C 1.385499 0.000000 28 C 2.408199 1.399635 0.000000 29 C 2.787589 2.425000 1.399015 0.000000 30 C 2.412719 2.787793 2.408279 1.386057 0.000000 31 C 3.720289 2.454083 1.435446 2.454698 3.721193 32 H 11.919409 13.236857 13.612962 12.730827 11.357106 33 H 11.056838 12.181261 12.176308 11.041183 9.793318 34 H 6.990238 8.252177 8.658461 7.906322 6.579240 35 H 8.089213 8.909433 8.703601 7.627891 6.657781 36 H 6.250217 7.318800 7.318953 6.247400 4.960173 37 H 2.923914 4.254136 5.283869 5.303709 4.304041 38 H 1.084356 2.131403 3.384877 3.871783 3.401476 39 H 2.147077 1.083965 2.156788 3.406798 3.871741 40 H 3.871655 3.406926 2.156191 1.084074 2.147689 41 H 3.391951 3.871096 3.392890 2.145205 1.083341 42 H 8.609919 9.730021 9.774221 8.704843 7.438287 43 H 8.498977 9.723575 10.003594 9.119318 7.804294 31 32 33 34 35 31 C 0.000000 32 H 15.022064 0.000000 33 H 13.465066 4.165620 0.000000 34 H 10.046657 5.512317 6.079433 0.000000 35 H 9.808723 7.970365 7.032318 4.190594 0.000000 36 H 8.636663 6.876036 4.876313 3.972011 5.134117 37 H 6.623880 9.745228 9.775796 5.018203 7.497431 38 H 4.583469 11.782916 11.262617 6.929030 8.530638 39 H 2.674934 14.052411 13.153505 9.056149 9.862404 40 H 2.676019 13.196863 11.227970 8.489858 7.721934 41 H 4.597153 10.724824 8.921441 6.142332 5.904558 42 H 11.081849 5.194617 2.573165 4.781401 6.252559 43 H 11.366356 4.810911 3.530143 4.758661 7.315559 36 37 38 39 40 36 H 0.000000 37 H 5.551284 0.000000 38 H 6.588959 2.281064 0.000000 39 H 8.308915 4.708383 2.454777 0.000000 40 H 6.577748 6.321364 4.955819 4.301701 0.000000 41 H 4.180376 4.774915 4.295211 4.955047 2.476677 42 H 2.493515 7.494854 8.824148 10.685851 8.982423 43 H 3.218096 6.969076 8.504736 10.575883 9.574960 41 42 43 41 H 0.000000 42 H 6.643220 0.000000 43 H 7.204015 1.776959 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3249915 0.0642612 0.0618947 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.0083207956 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2862.9741997266 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Lowest energy guess from the checkpoint file: "/tmp/Gau-94797.chk" B after Tr= 0.000017 -0.000012 0.000009 Rot= 1.000000 0.000000 -0.000000 -0.000001 Ang= 0.00 deg. B after Tr= 0.000010 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= 36561243. Iteration 1 A*A^-1 deviation from unit magnitude is 6.44D-15 for 1314. Iteration 1 A*A^-1 deviation from orthogonality is 3.77D-15 for 1807 1314. Iteration 1 A^-1*A deviation from unit magnitude is 4.88D-15 for 1314. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 3142 1149. Error on total polarization charges = 0.00838 SCF Done: E(RwB97XD) = -1754.31092692 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 0.000001508 -0.000000238 0.000000034 2 9 -0.000000212 -0.000002453 -0.000000195 3 9 -0.000001345 0.000001090 -0.000000004 4 8 0.000001460 0.000000554 0.000000146 5 1 0.000001647 0.000000607 0.000000167 6 7 0.000000377 0.000001822 0.000000131 7 7 0.000001247 0.000001295 0.000000189 8 7 0.000000531 0.000001735 0.000000148 9 7 0.000000077 -0.000000030 0.000000028 10 7 -0.000001598 -0.000001414 -0.000000194 11 6 0.000001168 0.000001374 0.000000196 12 6 -0.000000073 0.000002069 0.000000093 13 6 0.000000371 0.000001821 0.000000153 14 6 0.000000537 0.000000877 0.000000160 15 6 -0.000000265 0.000000086 -0.000000058 16 6 0.000000128 -0.000000855 -0.000000026 17 6 -0.000000374 -0.000001583 -0.000000104 18 6 -0.000001501 -0.000001384 -0.000000213 19 6 -0.000001707 -0.000000455 -0.000000146 20 6 -0.000001199 0.000000141 -0.000000091 21 6 0.000000046 0.000000631 0.000000044 22 6 0.000000502 0.000000118 0.000000035 23 6 0.000001409 -0.000000683 0.000000074 24 6 0.000000490 -0.000000437 0.000000016 25 6 0.000000059 -0.000000648 -0.000000028 26 6 0.000000560 -0.000000961 -0.000000045 27 6 0.000000174 -0.000001173 -0.000000036 28 6 -0.000000802 -0.000001051 -0.000000129 29 6 -0.000001348 -0.000000709 -0.000000158 30 6 -0.000000894 -0.000000548 -0.000000099 31 6 -0.000001283 -0.000001231 -0.000000171 32 1 0.000001625 0.000001072 0.000000197 33 1 -0.000000678 0.000002425 0.000000100 34 1 0.000000854 -0.000001018 -0.000000008 35 1 -0.000001929 -0.000001936 -0.000000286 36 1 -0.000000562 0.000001123 0.000000012 37 1 0.000001916 -0.000001046 0.000000084 38 1 0.000001327 -0.000001061 0.000000040 39 1 0.000000576 -0.000001415 -0.000000035 40 1 -0.000002102 -0.000000621 -0.000000201 41 1 -0.000001340 -0.000000271 -0.000000129 42 1 -0.000000293 0.000002100 0.000000110 43 1 0.000000915 0.000002280 0.000000199 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002453 RMS 0.000000963 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000187 RMS 0.000000037 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= -2.23D-11 DEPred=-2.66D-11 R= 8.39D-01 Trust test= 8.39D-01 RLast= 1.03D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 -1 -1 0 0 0 -1 0 -1 0 -1 -1 0 0 0 ITU= -1 -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 -1 0 -1 -1 0 0 -1 0 0 0 -1 -1 -1 0 -1 -1 ITU= 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 ITU= 0 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 0 0 -1 -1 Eigenvalues --- 0.00221 0.00268 0.00364 0.00982 0.01164 Eigenvalues --- 0.01276 0.01558 0.01590 0.01688 0.01818 Eigenvalues --- 0.01867 0.01975 0.01990 0.02057 0.02102 Eigenvalues --- 0.02117 0.02144 0.02158 0.02165 0.02198 Eigenvalues --- 0.02212 0.02226 0.02257 0.02274 0.02391 Eigenvalues --- 0.02466 0.02530 0.02553 0.02601 0.02808 Eigenvalues --- 0.03241 0.03550 0.05079 0.05411 0.05500 Eigenvalues --- 0.05827 0.06322 0.06630 0.07126 0.07309 Eigenvalues --- 0.07927 0.08263 0.09242 0.10426 0.12347 Eigenvalues --- 0.13162 0.15153 0.15855 0.15914 0.15969 Eigenvalues --- 0.15994 0.16002 0.16010 0.16038 0.16131 Eigenvalues --- 0.16734 0.17801 0.19288 0.20636 0.20838 Eigenvalues --- 0.22017 0.22683 0.22863 0.22987 0.23846 Eigenvalues --- 0.24036 0.24290 0.24661 0.24779 0.25018 Eigenvalues --- 0.25125 0.25535 0.25858 0.26033 0.28261 Eigenvalues --- 0.29539 0.30095 0.30459 0.30981 0.32474 Eigenvalues --- 0.33237 0.34041 0.34414 0.34843 0.35014 Eigenvalues --- 0.35158 0.35204 0.35291 0.35391 0.35418 Eigenvalues --- 0.35447 0.35474 0.35625 0.35705 0.35792 Eigenvalues --- 0.36005 0.36223 0.36906 0.40672 0.42211 Eigenvalues --- 0.42425 0.42616 0.44231 0.45842 0.46643 Eigenvalues --- 0.46832 0.47933 0.48364 0.49100 0.50498 Eigenvalues --- 0.51287 0.51421 0.52036 0.52742 0.53523 Eigenvalues --- 0.55032 0.56215 0.56862 0.58200 0.61259 Eigenvalues --- 0.64732 0.68179 1.28582 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 210 209 208 207 206 205 204 203 202 201 RFO step: Lambda=-3.70775662D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.21486840D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003853 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29304 -0.00000 0.00000 -0.00000 -0.00000 3.29304 R2 3.24018 0.00000 0.00000 0.00000 0.00000 3.24018 R3 2.53678 0.00000 0.00000 0.00000 0.00000 2.53678 R4 2.55221 0.00000 0.00000 0.00000 0.00000 2.55221 R5 1.84800 0.00000 0.00000 0.00000 0.00000 1.84800 R6 2.60080 0.00000 0.00000 0.00000 0.00000 2.60080 R7 2.55997 0.00000 0.00000 -0.00000 -0.00000 2.55997 R8 2.49910 -0.00000 0.00000 -0.00000 -0.00000 2.49910 R9 2.55995 -0.00000 0.00000 0.00000 0.00000 2.55995 R10 2.49648 -0.00000 0.00000 0.00000 0.00000 2.49648 R11 2.53354 0.00000 0.00000 0.00000 0.00000 2.53354 R12 2.74557 -0.00000 0.00000 -0.00000 -0.00000 2.74557 R13 2.45942 -0.00000 0.00000 0.00000 0.00000 2.45942 R14 2.60205 -0.00000 0.00000 -0.00000 -0.00000 2.60205 R15 2.19169 0.00000 0.00000 0.00000 0.00000 2.19169 R16 2.04129 -0.00000 0.00000 -0.00000 -0.00000 2.04129 R17 2.04008 0.00000 0.00000 -0.00000 -0.00000 2.04008 R18 2.86815 -0.00000 0.00000 -0.00000 -0.00000 2.86815 R19 2.05300 0.00000 0.00000 -0.00000 -0.00000 2.05299 R20 2.06547 0.00000 0.00000 -0.00000 -0.00000 2.06547 R21 2.96816 -0.00000 0.00000 0.00000 0.00000 2.96816 R22 2.77703 -0.00000 0.00000 -0.00000 -0.00000 2.77703 R23 2.79643 -0.00000 0.00000 -0.00000 -0.00000 2.79643 R24 2.77796 -0.00000 0.00000 -0.00000 -0.00000 2.77796 R25 2.99340 0.00000 0.00000 0.00000 0.00000 2.99341 R26 2.54433 -0.00000 0.00000 0.00000 0.00000 2.54433 R27 2.04475 -0.00000 0.00000 -0.00000 -0.00000 2.04475 R28 2.73856 0.00000 0.00000 -0.00000 -0.00000 2.73856 R29 2.55135 0.00000 0.00000 0.00000 0.00000 2.55135 R30 2.05689 0.00000 0.00000 0.00000 0.00000 2.05689 R31 2.52421 -0.00000 0.00000 0.00000 0.00000 2.52421 R32 2.79141 -0.00000 0.00000 -0.00000 -0.00000 2.79141 R33 2.05062 -0.00000 0.00000 -0.00000 -0.00000 2.05062 R34 2.58393 0.00000 0.00000 0.00000 0.00000 2.58393 R35 2.04105 0.00000 0.00000 -0.00000 -0.00000 2.04105 R36 2.78904 0.00000 0.00000 0.00000 0.00000 2.78904 R37 2.64643 -0.00000 0.00000 0.00000 0.00000 2.64643 R38 2.64541 -0.00000 0.00000 0.00000 0.00000 2.64541 R39 2.61821 0.00000 0.00000 -0.00000 -0.00000 2.61821 R40 2.04914 -0.00000 0.00000 -0.00000 -0.00000 2.04914 R41 2.64493 -0.00000 0.00000 0.00000 0.00000 2.64493 R42 2.04840 -0.00000 0.00000 -0.00000 -0.00000 2.04840 R43 2.64376 0.00000 0.00000 0.00000 0.00000 2.64376 R44 2.71260 0.00000 0.00000 -0.00000 -0.00000 2.71260 R45 2.61927 0.00000 0.00000 -0.00000 -0.00000 2.61927 R46 2.04860 -0.00000 0.00000 -0.00000 -0.00000 2.04860 R47 2.04722 0.00000 0.00000 -0.00000 -0.00000 2.04722 A1 1.55382 -0.00000 0.00000 0.00000 0.00000 1.55382 A2 1.86579 0.00000 0.00000 0.00000 0.00000 1.86579 A3 1.79398 -0.00000 0.00000 0.00000 0.00000 1.79398 A4 1.79334 -0.00000 0.00000 -0.00000 -0.00000 1.79334 A5 1.90975 0.00000 0.00000 0.00000 0.00000 1.90975 A6 2.09552 -0.00000 0.00000 -0.00000 -0.00000 2.09552 A7 2.27767 0.00000 0.00000 0.00000 0.00000 2.27767 A8 1.94989 0.00000 0.00000 0.00000 0.00000 1.94989 A9 2.00092 0.00000 0.00000 0.00000 0.00000 2.00092 A10 2.15845 -0.00000 0.00000 0.00000 0.00000 2.15845 A11 2.12382 -0.00000 0.00000 -0.00000 -0.00000 2.12382 A12 1.92676 0.00000 0.00000 -0.00000 -0.00000 1.92676 A13 2.21229 0.00000 0.00000 -0.00000 -0.00000 2.21229 A14 2.14413 -0.00000 0.00000 0.00000 0.00000 2.14413 A15 1.92572 0.00000 0.00000 -0.00000 -0.00000 1.92572 A16 1.88882 -0.00000 0.00000 0.00000 0.00000 1.88882 A17 1.90501 -0.00000 0.00000 -0.00000 -0.00000 1.90501 A18 1.96050 -0.00000 0.00000 0.00000 0.00000 1.96050 A19 1.87661 -0.00000 0.00000 -0.00000 -0.00000 1.87661 A20 1.90664 0.00000 0.00000 0.00000 0.00000 1.90664 A21 1.97503 0.00000 0.00000 -0.00000 -0.00000 1.97503 A22 2.00789 0.00000 0.00000 -0.00000 -0.00000 2.00789 A23 2.00664 0.00000 0.00000 -0.00000 -0.00000 2.00664 A24 2.11579 -0.00000 0.00000 0.00000 0.00000 2.11579 A25 2.11004 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0.00000 2.09820 A44 2.19273 0.00000 0.00000 0.00000 0.00000 2.19273 A45 2.02819 0.00000 0.00000 -0.00000 -0.00000 2.02819 A46 2.13288 0.00000 0.00000 0.00000 0.00000 2.13288 A47 1.92906 -0.00000 0.00000 -0.00000 -0.00000 1.92906 A48 1.94456 -0.00000 0.00000 -0.00000 -0.00000 1.94456 A49 1.99223 0.00000 0.00000 -0.00000 -0.00000 1.99223 A50 2.19576 0.00000 0.00000 0.00000 0.00000 2.19576 A51 2.09509 -0.00000 0.00000 -0.00000 -0.00000 2.09509 A52 1.93201 -0.00000 0.00000 -0.00000 -0.00000 1.93201 A53 2.10273 -0.00000 0.00000 -0.00000 -0.00000 2.10273 A54 2.24839 0.00000 0.00000 0.00000 0.00000 2.24839 A55 1.99678 -0.00000 0.00000 -0.00000 -0.00000 1.99678 A56 2.07776 -0.00000 0.00000 -0.00000 -0.00000 2.07776 A57 2.20861 0.00000 0.00000 0.00000 0.00000 2.20861 A58 2.11876 0.00000 0.00000 0.00000 0.00000 2.11876 A59 2.08764 0.00000 0.00000 -0.00000 -0.00000 2.08764 A60 2.07678 -0.00000 0.00000 -0.00000 -0.00000 2.07678 A61 2.10771 0.00000 0.00000 0.00000 0.00000 2.10771 A62 2.10200 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0.00000 -0.00001 -0.00001 -2.58445 D41 2.44868 -0.00000 0.00000 -0.00001 -0.00001 2.44867 D42 -0.10131 -0.00000 0.00000 -0.00001 -0.00001 -0.10132 D43 0.07858 0.00000 0.00000 0.00001 0.00001 0.07858 D44 2.67211 -0.00000 0.00000 0.00000 0.00000 2.67211 D45 -2.39380 0.00000 0.00000 0.00001 0.00001 -2.39380 D46 0.19973 0.00000 0.00000 0.00000 0.00000 0.19973 D47 -2.89633 0.00000 0.00000 0.00001 0.00001 -2.89632 D48 0.26216 -0.00000 0.00000 0.00000 0.00000 0.26216 D49 -0.27479 0.00000 0.00000 0.00000 0.00000 -0.27479 D50 2.88369 -0.00000 0.00000 0.00000 0.00000 2.88369 D51 2.28131 0.00000 0.00000 0.00000 0.00000 2.28132 D52 -0.84339 0.00000 0.00000 0.00000 0.00000 -0.84339 D53 0.05889 -0.00000 0.00000 -0.00001 -0.00001 0.05888 D54 3.08812 -0.00000 0.00000 -0.00000 -0.00000 3.08811 D55 -2.51433 -0.00000 0.00000 -0.00001 -0.00001 -2.51434 D56 0.51490 0.00000 0.00000 -0.00000 -0.00000 0.51489 D57 1.21944 -0.00000 0.00000 -0.00001 -0.00001 1.21943 D58 -2.03451 -0.00000 0.00000 -0.00001 -0.00001 -2.03452 D59 -0.22433 -0.00000 0.00000 -0.00000 -0.00000 -0.22434 D60 -2.56578 -0.00000 0.00000 -0.00000 -0.00000 -2.56578 D61 2.28271 0.00000 0.00000 -0.00000 -0.00000 2.28271 D62 -0.05874 -0.00000 0.00000 -0.00000 -0.00000 -0.05874 D63 3.13203 -0.00000 0.00000 -0.00000 -0.00000 3.13203 D64 -0.20394 -0.00000 0.00000 -0.00000 -0.00000 -0.20394 D65 -0.02665 -0.00000 0.00000 0.00000 0.00000 -0.02665 D66 2.92057 0.00000 0.00000 0.00000 0.00000 2.92057 D67 -2.83768 0.00000 0.00000 -0.00000 -0.00000 -2.83768 D68 0.48450 0.00000 0.00000 -0.00000 -0.00000 0.48450 D69 0.49456 -0.00000 0.00000 -0.00000 -0.00000 0.49456 D70 -2.46644 -0.00000 0.00000 -0.00000 -0.00000 -2.46645 D71 -0.25981 0.00000 0.00000 0.00000 0.00000 -0.25981 D72 2.68904 0.00000 0.00000 0.00000 0.00000 2.68904 D73 2.77082 -0.00000 0.00000 0.00000 0.00000 2.77082 D74 -0.25483 -0.00000 0.00000 0.00000 0.00000 -0.25482 D75 -0.06913 -0.00000 0.00000 -0.00004 -0.00004 -0.06917 D76 3.05654 -0.00000 0.00000 -0.00004 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0.00159 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000172 0.000006 NO RMS Displacement 0.000039 0.000004 NO Predicted change in Energy=-1.526897D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.698582 5.255636 7.297016 2 9 0 -1.098344 8.020833 3.889156 3 9 0 3.916383 9.708287 4.006353 4 8 0 3.114790 5.639119 4.848452 5 1 0 3.293440 5.419489 3.912413 6 7 0 5.245589 7.458532 0.932373 7 7 0 4.379195 6.034002 2.446632 8 7 0 4.970332 7.082093 3.068877 9 7 0 2.057531 7.509888 8.469823 10 7 0 -0.507628 9.397675 15.390524 11 6 0 4.568165 6.309400 1.168469 12 6 0 5.475837 7.918203 2.150817 13 6 0 4.955340 7.170376 4.519009 14 6 0 3.553380 6.928340 5.047701 15 6 0 2.441461 8.032682 4.942319 16 6 0 1.081350 7.560679 4.600063 17 6 0 0.135994 8.437658 4.212764 18 6 0 0.376353 9.857380 4.376308 19 6 0 1.664930 10.258627 4.339053 20 6 0 2.680437 9.398547 4.454167 21 6 0 3.101051 7.551042 6.299579 22 6 0 2.320432 6.882273 7.360409 23 6 0 1.044176 5.475830 8.866483 24 6 0 1.333852 6.725494 9.339874 25 6 0 0.939461 7.282821 10.648353 26 6 0 0.403358 6.470801 11.655536 27 6 0 0.027327 7.009766 12.875260 28 6 0 0.189786 8.380478 13.107066 29 6 0 0.730935 9.201234 12.111695 30 6 0 1.101423 8.651345 10.894521 31 6 0 -0.195913 8.943268 14.370002 32 1 0 4.204465 5.657414 0.387780 33 1 0 5.989655 8.831495 2.410327 34 1 0 0.851258 6.506397 4.679714 35 1 0 -0.454274 10.488432 4.687065 36 1 0 3.741177 8.326407 6.707725 37 1 0 0.481589 4.685490 9.341272 38 1 0 0.286083 5.404496 11.497207 39 1 0 -0.385557 6.374025 13.650075 40 1 0 0.857356 10.262435 12.293587 41 1 0 1.521039 9.280566 10.118872 42 1 0 5.341372 8.145063 4.804012 43 1 0 5.601830 6.391983 4.932296 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.204096 0.000000 3 F 5.964328 5.292326 0.000000 4 O 2.854500 4.933893 4.231998 0.000000 5 H 3.745124 5.104439 4.334821 0.977917 0.000000 6 N 7.612010 7.021697 4.034544 4.815210 4.104781 7 N 5.596228 6.002650 4.018370 2.742881 1.924839 8 N 5.649553 6.195394 2.981034 2.948236 2.507542 9 N 2.566316 5.585976 5.311389 4.210927 5.164032 10 N 9.355679 11.598539 12.217516 11.763670 12.728751 11 C 6.848650 6.514634 4.475583 4.012961 3.153743 12 C 6.916667 6.800898 3.013190 4.248059 3.756281 13 C 4.689353 6.145493 2.789846 2.416797 2.489071 14 C 3.361195 4.916737 2.990699 1.376282 1.906064 15 C 3.715972 3.693171 2.420553 2.488237 2.935192 16 C 3.601077 2.338417 3.605846 2.808731 3.154505 17 C 4.698889 1.342407 3.993550 4.136320 4.378244 18 C 5.608465 2.405193 3.562429 5.051305 5.330992 19 C 5.812108 3.584106 2.341495 4.868412 5.123604 20 C 5.119526 4.061590 1.350570 3.804921 4.062287 21 C 2.868918 4.864746 3.252284 2.400293 3.206102 22 C 1.742603 5.003393 4.667238 2.913136 3.869775 23 C 1.714631 5.986753 7.055787 4.523126 5.441063 24 C 2.542987 6.107684 6.634227 4.952254 5.916331 25 C 3.989637 7.098173 7.672099 6.408795 7.374693 26 C 4.706477 8.060668 9.018462 7.374276 8.331493 27 C 6.081683 9.112598 10.053073 8.708659 9.671044 28 C 6.767406 9.314424 9.923385 9.180163 10.146022 29 C 6.299621 8.505866 8.723575 8.433631 9.385960 30 C 4.982919 7.369644 7.515848 7.048553 7.999979 31 C 8.198468 10.559991 11.175932 10.608396 11.573840 32 H 7.360599 6.779761 5.439360 4.591876 3.648234 33 H 7.421577 7.285865 2.759442 4.939693 4.600828 34 H 3.022024 2.592189 4.483359 2.429860 2.781074 35 H 6.231275 2.672178 4.491618 6.023296 6.351349 36 H 3.734849 5.608803 3.039358 3.327277 4.057635 37 H 2.446450 6.583788 8.092444 5.294202 6.157740 38 H 4.433837 8.163595 9.370943 7.229285 8.159259 39 H 6.779070 9.924494 11.073634 9.500583 10.453144 40 H 7.123301 8.915380 8.851156 9.049922 9.981618 41 H 4.918786 6.874406 6.579019 6.601325 7.521266 42 H 5.275773 6.505562 2.260647 3.352521 3.523879 43 H 4.703035 6.973781 3.833533 2.599847 2.704546 6 7 8 9 10 6 N 0.000000 7 N 2.252311 0.000000 8 N 2.186807 1.354668 0.000000 9 N 8.184102 6.621722 6.151231 0.000000 10 N 15.681133 14.238668 13.681847 7.618391 0.000000 11 C 1.354677 1.321081 2.090537 7.813721 15.413240 12 C 1.322467 2.200078 1.340690 7.195928 14.604127 13 C 3.609881 2.432701 1.452894 4.911365 12.369104 14 C 4.481139 2.871824 2.438675 3.779773 11.382591 15 C 4.926708 3.738715 3.287642 3.586642 10.941906 16 C 5.550070 4.224191 4.206870 3.991310 11.060445 17 C 6.150416 5.186670 5.149452 4.761892 11.237357 18 C 6.428423 5.862134 5.524150 5.009386 11.059191 19 C 5.680415 5.366185 4.757036 4.977244 11.295851 20 C 4.769350 4.270379 3.539577 4.481132 11.391561 21 C 5.780528 4.333620 3.761856 2.408441 9.953788 22 C 7.085780 5.394745 5.047687 1.301468 8.877382 23 C 9.194188 7.255921 7.183802 2.306864 7.768660 24 C 9.301888 7.567633 7.257862 1.376944 6.866001 25 C 10.628917 8.981066 8.587005 2.459193 5.390256 26 C 11.807161 10.040019 9.744826 3.736945 4.831834 27 C 13.040867 11.342272 10.981970 4.876445 3.509251 28 C 13.214927 11.691961 11.193957 5.074487 2.595237 29 C 12.181805 10.805305 10.209594 4.228917 3.510462 30 C 10.855474 9.431919 8.869707 2.845386 4.833229 31 C 14.573410 13.098176 12.564613 6.476473 1.159791 32 H 2.150476 2.100290 3.131220 8.565069 16.164025 33 H 2.150119 3.228136 2.129111 7.343414 14.526553 34 H 5.853142 4.201923 4.460156 4.102075 11.177098 35 H 7.467694 6.944344 6.606665 5.430483 10.759025 36 H 6.030851 4.880481 4.037369 2.570284 9.725788 37 H 10.054603 8.034045 8.076846 3.349663 7.731539 38 H 11.850379 9.953027 9.787403 4.090936 5.633238 39 H 13.950839 12.179311 11.880600 5.838996 3.490920 40 H 12.497826 11.280316 10.588976 4.861903 3.493138 41 H 10.078881 8.807525 8.150664 2.478403 5.649737 42 H 3.933203 3.307507 2.068397 4.962382 12.159527 43 H 4.154975 2.793118 2.085035 5.130874 12.479351 11 12 13 14 15 11 C 0.000000 12 C 2.092158 0.000000 13 C 3.480992 2.537419 0.000000 14 C 4.057255 3.614914 1.517758 0.000000 15 C 4.662029 4.124685 2.691162 1.570681 0.000000 16 C 5.049695 5.043625 3.894446 2.590592 1.479807 17 C 5.782850 5.747642 4.992583 3.828013 2.451823 18 C 6.360006 5.892194 5.311071 4.373047 2.813283 19 C 5.837617 4.978853 4.516245 3.893486 2.433467 20 C 4.888984 3.912941 3.184986 2.686305 1.470031 21 C 5.479269 4.794439 2.598793 1.469543 1.584042 22 C 6.612156 6.178154 3.885782 2.621241 2.680532 23 C 8.507218 8.408625 6.088450 4.794683 4.887633 24 C 8.798056 8.382192 6.045977 4.836342 4.719537 25 C 10.197217 9.653524 7.328628 6.190761 5.947866 26 C 11.284957 10.870359 8.493525 7.334539 7.187532 27 C 12.576115 12.063382 9.702476 8.585473 8.354995 28 C 12.883698 12.173555 9.895938 8.853013 8.476679 29 C 11.951621 11.107626 8.922941 7.939286 7.462665 30 C 10.587686 9.804354 7.595597 6.570094 6.132467 31 C 14.279853 13.510293 11.257026 10.248046 9.831893 32 H 1.080203 3.136216 4.463173 4.873810 5.430829 33 H 3.150208 1.079563 2.876745 4.063640 4.431565 34 H 5.116937 5.456670 4.160551 2.759513 2.219742 35 H 7.420898 6.942971 6.348359 5.372672 3.805410 36 H 5.952779 4.892963 2.757005 2.178426 2.211830 37 H 9.280727 9.332501 7.031595 5.735941 5.864774 38 H 11.217749 10.982134 8.579950 7.388738 7.383736 39 H 13.428851 12.998975 10.608286 9.477517 9.304203 40 H 12.375978 11.388660 9.316564 8.419477 7.843617 41 H 9.910727 8.999242 6.899695 5.948121 5.403803 42 H 4.145441 2.666269 1.086398 2.176400 2.905382 43 H 3.904059 3.175192 1.093001 2.120648 3.560888 16 17 18 19 20 16 C 0.000000 17 C 1.346399 0.000000 18 C 2.412866 1.449182 0.000000 19 C 2.772655 2.381076 1.350118 0.000000 20 C 2.440517 2.730526 2.350615 1.335755 0.000000 21 C 2.639629 3.732619 4.054891 3.638285 2.644946 22 C 3.100817 4.135053 4.640643 4.577996 3.861022 23 C 4.748717 5.590556 6.309171 6.614991 6.126467 24 C 4.819450 5.536572 5.946638 6.131954 5.729629 25 C 6.056331 6.587565 6.803234 7.013486 6.773126 26 C 7.171276 7.702913 8.028500 8.334873 8.100402 27 C 8.360224 8.780063 8.970112 9.279206 9.146588 28 C 8.592791 8.894648 8.856759 9.087439 9.061593 29 C 7.696676 7.958022 7.771260 7.899645 7.904254 30 C 6.388282 6.754523 6.668384 6.773112 6.673062 31 C 9.949606 10.175229 10.051717 10.286537 10.334625 32 H 5.578494 6.238006 6.942803 6.575177 5.731862 33 H 5.522805 6.137527 6.035452 4.945698 3.930618 34 H 1.082034 2.111733 3.398041 3.854522 3.429475 35 H 3.307181 2.186104 1.088457 2.159849 3.326935 36 H 3.478974 4.385721 4.370518 3.695251 2.711675 37 H 5.577228 6.363944 7.170103 7.581711 7.136640 38 H 7.269949 7.892129 8.399019 8.758023 8.443328 39 H 9.244602 9.674370 9.935644 10.295133 10.154446 40 H 8.157203 8.315640 7.942212 7.995424 8.094840 41 H 5.797291 6.124618 5.883881 5.863754 5.783338 42 H 4.304752 5.247013 5.269381 4.266095 2.962126 43 H 4.680916 5.880296 6.294737 5.549960 4.219310 21 22 23 24 25 21 C 0.000000 22 C 1.477153 0.000000 23 C 3.889246 2.423875 0.000000 24 C 3.612191 2.217251 1.367359 0.000000 25 C 4.863769 3.588606 2.539930 1.475897 0.000000 26 C 6.093501 4.721504 3.029758 2.508581 1.400429 27 C 7.278759 5.973957 4.411036 3.779784 2.421913 28 C 7.450189 6.309385 5.210520 4.270784 2.795020 29 C 6.490091 5.520761 4.950572 3.765075 2.421810 30 C 5.130562 4.135885 3.768304 2.485931 1.399889 31 C 8.828364 7.727489 6.621909 5.706215 4.230465 32 H 6.304975 7.325805 9.050348 9.461565 10.889515 33 H 5.010975 6.462660 8.797738 8.609899 9.786108 34 H 2.962569 3.079916 4.316053 4.690202 6.019573 35 H 4.885570 5.277324 6.696198 6.245457 6.910528 36 H 1.085143 2.128388 4.478821 3.909776 4.946436 37 H 4.932024 3.482960 1.080076 2.210875 2.943507 38 H 6.288644 4.841022 2.738704 2.738053 2.162304 39 H 8.220195 6.865900 5.072834 4.653786 3.404691 40 H 6.950824 6.156487 5.889952 4.632647 3.404650 41 H 4.480478 3.741651 4.033844 2.677736 2.146991 42 H 2.758373 4.154021 6.488018 6.216868 7.367266 43 H 3.076813 4.111410 6.090105 6.144397 7.429979 26 27 28 29 30 26 C 0.000000 27 C 1.385499 0.000000 28 C 2.408199 1.399635 0.000000 29 C 2.787589 2.425000 1.399015 0.000000 30 C 2.412719 2.787793 2.408279 1.386057 0.000000 31 C 3.720289 2.454083 1.435446 2.454698 3.721193 32 H 11.919410 13.236861 13.612970 12.730839 11.357116 33 H 11.056830 12.181250 12.176293 11.041168 9.793304 34 H 6.990277 8.252224 8.658521 7.906388 6.579302 35 H 8.089282 8.909522 8.703717 7.628023 6.657896 36 H 6.250212 7.318791 7.318939 6.247382 4.960156 37 H 2.923914 4.254137 5.283871 5.303712 4.304042 38 H 1.084356 2.131402 3.384877 3.871783 3.401476 39 H 2.147077 1.083965 2.156788 3.406798 3.871741 40 H 3.871655 3.406926 2.156191 1.084074 2.147689 41 H 3.391951 3.871096 3.392890 2.145205 1.083341 42 H 8.609909 9.730006 9.774200 8.704819 7.438265 43 H 8.498958 9.723550 10.003560 9.119281 7.804262 31 32 33 34 35 31 C 0.000000 32 H 15.022074 0.000000 33 H 13.465050 4.165620 0.000000 34 H 10.046721 5.512301 6.079418 0.000000 35 H 9.808851 7.970348 7.032297 4.190594 0.000000 36 H 8.636648 6.876035 4.876309 3.972014 5.134124 37 H 6.623882 9.745227 9.775793 5.018214 7.497440 38 H 4.583468 11.782913 11.262612 6.929056 8.530683 39 H 2.674934 14.052412 13.153495 9.056192 9.862485 40 H 2.676019 13.196878 11.227952 8.489931 7.722086 41 H 4.597152 10.724838 8.921426 6.142398 5.904686 42 H 11.081825 5.194618 2.573166 4.781402 6.252565 43 H 11.366318 4.810908 3.530149 4.758658 7.315561 36 37 38 39 40 36 H 0.000000 37 H 5.551284 0.000000 38 H 6.588958 2.281063 0.000000 39 H 8.308908 4.708384 2.454777 0.000000 40 H 6.577726 6.321367 4.955819 4.301701 0.000000 41 H 4.180353 4.774917 4.295211 4.955047 2.476677 42 H 2.493518 7.494856 8.824144 10.685838 8.982394 43 H 3.218101 6.969079 8.504725 10.575860 9.574918 41 42 43 41 H 0.000000 42 H 6.643196 0.000000 43 H 7.203981 1.776959 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3249899 0.0642609 0.0618946 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.0072204522 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2862.9730994077 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ 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-94797.chk" B after Tr= -0.000027 0.000012 -0.000009 Rot= 1.000000 -0.000000 -0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36561243. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1362. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3457 1173. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2650. Iteration 1 A^-1*A deviation from orthogonality is 2.68D-15 for 2155 1834. Error on total polarization charges = 0.00838 SCF Done: E(RwB97XD) = -1754.31092692 A.U. after 4 cycles NFock= 4 Conv=0.62D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001688 -0.000000379 0.000000168 2 9 -0.000000156 -0.000002439 -0.000000130 3 9 -0.000001465 0.000001059 -0.000000033 4 8 0.000001527 0.000000552 0.000000099 5 1 0.000001607 0.000000616 0.000000180 6 7 0.000000385 0.000001823 0.000000059 7 7 0.000001356 0.000001348 0.000000188 8 7 0.000000390 0.000001773 0.000000124 9 7 -0.000000045 0.000000036 -0.000000023 10 7 -0.000001700 -0.000001394 -0.000000267 11 6 0.000001059 0.000001393 0.000000217 12 6 0.000000014 0.000001949 0.000000197 13 6 0.000000439 0.000001838 0.000000170 14 6 0.000000387 0.000000608 0.000000063 15 6 0.000000029 0.000000307 0.000000046 16 6 0.000000015 -0.000000862 -0.000000069 17 6 -0.000000520 -0.000001609 -0.000000149 18 6 -0.000001379 -0.000001312 -0.000000226 19 6 -0.000001738 -0.000000569 -0.000000150 20 6 -0.000001164 0.000000308 -0.000000157 21 6 0.000000035 0.000000692 0.000000002 22 6 0.000000517 0.000000117 0.000000097 23 6 0.000001405 -0.000000627 0.000000042 24 6 0.000000493 -0.000000489 0.000000015 25 6 0.000000050 -0.000000606 -0.000000034 26 6 0.000000653 -0.000000975 -0.000000040 27 6 0.000000111 -0.000001094 -0.000000031 28 6 -0.000000874 -0.000001099 -0.000000204 29 6 -0.000001350 -0.000000704 -0.000000121 30 6 -0.000000951 -0.000000600 -0.000000142 31 6 -0.000001135 -0.000001239 -0.000000043 32 1 0.000001615 0.000001076 0.000000172 33 1 -0.000000684 0.000002449 0.000000106 34 1 0.000000831 -0.000001080 -0.000000000 35 1 -0.000001940 -0.000001937 -0.000000236 36 1 -0.000000528 0.000001098 0.000000058 37 1 0.000001894 -0.000001038 0.000000087 38 1 0.000001342 -0.000001087 0.000000024 39 1 0.000000556 -0.000001410 -0.000000044 40 1 -0.000002109 -0.000000615 -0.000000198 41 1 -0.000001295 -0.000000268 -0.000000127 42 1 -0.000000319 0.000002108 0.000000097 43 1 0.000000958 0.000002283 0.000000217 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002449 RMS 0.000000965 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000165 RMS 0.000000043 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= -1.68D-11 DEPred=-1.53D-11 R= 1.10D+00 Trust test= 1.10D+00 RLast= 9.53D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 0 -1 -1 0 0 0 -1 0 -1 0 -1 -1 0 0 ITU= 0 -1 -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 0 0 0 -1 -1 -1 0 -1 ITU= -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 ITU= -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 0 0 -1 Eigenvalues --- 0.00221 0.00268 0.00364 0.00982 0.01164 Eigenvalues --- 0.01276 0.01558 0.01590 0.01688 0.01818 Eigenvalues --- 0.01867 0.01975 0.01990 0.02057 0.02102 Eigenvalues --- 0.02117 0.02144 0.02158 0.02165 0.02198 Eigenvalues --- 0.02212 0.02226 0.02257 0.02274 0.02391 Eigenvalues --- 0.02466 0.02530 0.02553 0.02601 0.02808 Eigenvalues --- 0.03241 0.03550 0.05079 0.05411 0.05500 Eigenvalues --- 0.05827 0.06322 0.06630 0.07126 0.07309 Eigenvalues --- 0.07927 0.08263 0.09242 0.10426 0.12347 Eigenvalues --- 0.13162 0.15153 0.15855 0.15914 0.15969 Eigenvalues --- 0.15994 0.16002 0.16010 0.16038 0.16131 Eigenvalues --- 0.16734 0.17801 0.19288 0.20636 0.20838 Eigenvalues --- 0.22017 0.22683 0.22863 0.22987 0.23846 Eigenvalues --- 0.24036 0.24290 0.24661 0.24779 0.25018 Eigenvalues --- 0.25125 0.25535 0.25858 0.26033 0.28261 Eigenvalues --- 0.29539 0.30095 0.30459 0.30981 0.32474 Eigenvalues --- 0.33237 0.34041 0.34414 0.34843 0.35014 Eigenvalues --- 0.35158 0.35204 0.35291 0.35391 0.35418 Eigenvalues --- 0.35447 0.35474 0.35625 0.35705 0.35792 Eigenvalues --- 0.36005 0.36223 0.36906 0.40672 0.42211 Eigenvalues --- 0.42425 0.42616 0.44231 0.45842 0.46643 Eigenvalues --- 0.46832 0.47933 0.48364 0.49100 0.50498 Eigenvalues --- 0.51287 0.51421 0.52036 0.52742 0.53523 Eigenvalues --- 0.55032 0.56215 0.56862 0.58200 0.61259 Eigenvalues --- 0.64732 0.68179 1.28582 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 211 210 209 208 207 206 205 204 203 202 RFO step: Lambda=-3.95437052D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.21486846D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004276 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29304 0.00000 0.00000 0.00000 0.00000 3.29304 R2 3.24018 -0.00000 0.00000 -0.00000 -0.00000 3.24018 R3 2.53678 -0.00000 0.00000 0.00000 0.00000 2.53678 R4 2.55221 -0.00000 0.00000 -0.00000 -0.00000 2.55221 R5 1.84800 -0.00000 0.00000 -0.00000 -0.00000 1.84800 R6 2.60080 0.00000 0.00000 -0.00000 -0.00000 2.60080 R7 2.55997 0.00000 0.00000 0.00000 0.00000 2.55997 R8 2.49910 0.00000 0.00000 0.00000 0.00000 2.49910 R9 2.55995 -0.00000 0.00000 -0.00000 -0.00000 2.55995 R10 2.49648 -0.00000 0.00000 -0.00000 -0.00000 2.49648 R11 2.53354 -0.00000 0.00000 -0.00000 -0.00000 2.53354 R12 2.74557 -0.00000 0.00000 0.00000 0.00000 2.74557 R13 2.45942 0.00000 0.00000 -0.00000 -0.00000 2.45942 R14 2.60205 0.00000 0.00000 0.00000 0.00000 2.60205 R15 2.19169 -0.00000 0.00000 -0.00000 -0.00000 2.19169 R16 2.04129 0.00000 0.00000 0.00000 0.00000 2.04129 R17 2.04008 0.00000 0.00000 0.00000 0.00000 2.04008 R18 2.86815 -0.00000 0.00000 0.00000 0.00000 2.86815 R19 2.05299 -0.00000 0.00000 0.00000 0.00000 2.05300 R20 2.06547 0.00000 0.00000 0.00000 0.00000 2.06547 R21 2.96816 0.00000 0.00000 -0.00000 -0.00000 2.96816 R22 2.77703 0.00000 0.00000 0.00000 0.00000 2.77703 R23 2.79643 0.00000 0.00000 0.00000 0.00000 2.79643 R24 2.77796 0.00000 0.00000 0.00000 0.00000 2.77796 R25 2.99341 -0.00000 0.00000 -0.00000 -0.00000 2.99340 R26 2.54433 -0.00000 0.00000 -0.00000 -0.00000 2.54433 R27 2.04475 0.00000 0.00000 0.00000 0.00000 2.04475 R28 2.73856 0.00000 0.00000 0.00000 0.00000 2.73856 R29 2.55135 -0.00000 0.00000 -0.00000 -0.00000 2.55135 R30 2.05689 0.00000 0.00000 -0.00000 -0.00000 2.05689 R31 2.52421 -0.00000 0.00000 -0.00000 -0.00000 2.52421 R32 2.79141 0.00000 0.00000 0.00000 0.00000 2.79141 R33 2.05062 0.00000 0.00000 0.00000 0.00000 2.05062 R34 2.58393 -0.00000 0.00000 -0.00000 -0.00000 2.58393 R35 2.04105 0.00000 0.00000 0.00000 0.00000 2.04105 R36 2.78904 -0.00000 0.00000 -0.00000 -0.00000 2.78904 R37 2.64643 -0.00000 0.00000 -0.00000 -0.00000 2.64643 R38 2.64541 -0.00000 0.00000 -0.00000 -0.00000 2.64541 R39 2.61821 0.00000 0.00000 0.00000 0.00000 2.61821 R40 2.04914 0.00000 0.00000 0.00000 0.00000 2.04914 R41 2.64493 -0.00000 0.00000 -0.00000 -0.00000 2.64493 R42 2.04840 -0.00000 0.00000 0.00000 0.00000 2.04840 R43 2.64376 0.00000 0.00000 0.00000 0.00000 2.64376 R44 2.71260 0.00000 0.00000 0.00000 0.00000 2.71260 R45 2.61927 0.00000 0.00000 0.00000 0.00000 2.61927 R46 2.04860 0.00000 0.00000 0.00000 0.00000 2.04860 R47 2.04722 0.00000 0.00000 0.00000 0.00000 2.04722 A1 1.55382 -0.00000 0.00000 -0.00000 -0.00000 1.55382 A2 1.86579 0.00000 0.00000 0.00000 0.00000 1.86579 A3 1.79398 -0.00000 0.00000 -0.00000 -0.00000 1.79398 A4 1.79334 0.00000 0.00000 0.00000 0.00000 1.79334 A5 1.90975 -0.00000 0.00000 -0.00000 -0.00000 1.90975 A6 2.09552 0.00000 0.00000 0.00000 0.00000 2.09552 A7 2.27767 -0.00000 0.00000 -0.00000 -0.00000 2.27767 A8 1.94989 -0.00000 0.00000 -0.00000 -0.00000 1.94989 A9 2.00092 0.00000 0.00000 0.00000 0.00000 2.00092 A10 2.15845 -0.00000 0.00000 -0.00000 -0.00000 2.15845 A11 2.12382 0.00000 0.00000 0.00000 0.00000 2.12382 A12 1.92676 0.00000 0.00000 0.00000 0.00000 1.92676 A13 2.21229 -0.00000 0.00000 0.00000 0.00000 2.21229 A14 2.14413 -0.00000 0.00000 -0.00000 -0.00000 2.14413 A15 1.92572 -0.00000 0.00000 0.00000 0.00000 1.92572 A16 1.88882 0.00000 0.00000 -0.00000 -0.00000 1.88882 A17 1.90501 0.00000 0.00000 0.00000 0.00000 1.90501 A18 1.96050 0.00000 0.00000 -0.00000 -0.00000 1.96050 A19 1.87661 0.00000 0.00000 0.00000 0.00000 1.87661 A20 1.90664 -0.00000 0.00000 -0.00000 -0.00000 1.90664 A21 1.97503 -0.00000 0.00000 0.00000 0.00000 1.97503 A22 2.00789 0.00000 0.00000 0.00000 0.00000 2.00789 A23 2.00664 0.00000 0.00000 0.00000 0.00000 2.00664 A24 2.11579 -0.00000 0.00000 -0.00000 -0.00000 2.11579 A25 2.11004 0.00000 0.00000 -0.00000 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0.00000 -0.00000 -0.00000 2.19272 A45 2.02819 0.00000 0.00000 0.00000 0.00000 2.02819 A46 2.13288 0.00000 0.00000 -0.00000 -0.00000 2.13288 A47 1.92906 -0.00000 0.00000 0.00000 0.00000 1.92906 A48 1.94456 0.00000 0.00000 0.00000 0.00000 1.94456 A49 1.99223 0.00000 0.00000 0.00000 0.00000 1.99223 A50 2.19576 -0.00000 0.00000 -0.00000 -0.00000 2.19576 A51 2.09509 0.00000 0.00000 0.00000 0.00000 2.09509 A52 1.93201 0.00000 0.00000 0.00000 0.00000 1.93201 A53 2.10273 -0.00000 0.00000 0.00000 0.00000 2.10273 A54 2.24839 -0.00000 0.00000 -0.00000 -0.00000 2.24839 A55 1.99678 0.00000 0.00000 0.00000 0.00000 1.99678 A56 2.07776 0.00000 0.00000 0.00000 0.00000 2.07776 A57 2.20861 -0.00000 0.00000 -0.00000 -0.00000 2.20861 A58 2.11876 -0.00000 0.00000 -0.00000 -0.00000 2.11876 A59 2.08764 0.00000 0.00000 0.00000 0.00000 2.08765 A60 2.07678 0.00000 0.00000 0.00000 0.00000 2.07678 A61 2.10771 -0.00000 0.00000 -0.00000 -0.00000 2.10771 A62 2.10200 -0.00000 0.00000 -0.00000 -0.00000 2.10200 A63 2.07341 0.00000 0.00000 0.00000 0.00000 2.07341 A64 2.08894 -0.00000 0.00000 -0.00000 -0.00000 2.08894 A65 2.09960 0.00000 0.00000 0.00000 0.00000 2.09960 A66 2.09463 -0.00000 0.00000 -0.00000 -0.00000 2.09463 A67 2.09625 -0.00000 0.00000 0.00000 0.00000 2.09625 A68 2.09265 0.00000 0.00000 -0.00000 -0.00000 2.09265 A69 2.09428 -0.00000 0.00000 0.00000 0.00000 2.09428 A70 2.08913 -0.00000 0.00000 -0.00000 -0.00000 2.08913 A71 2.09442 -0.00000 0.00000 -0.00000 -0.00000 2.09442 A72 2.09963 0.00000 0.00000 0.00000 0.00000 2.09963 A73 2.10754 -0.00000 0.00000 -0.00000 -0.00000 2.10754 A74 2.07912 -0.00000 0.00000 -0.00000 -0.00000 2.07912 A75 2.09653 0.00000 0.00000 0.00000 0.00000 2.09653 A76 3.14130 0.00000 0.00000 -0.00000 -0.00000 3.14130 A77 3.14161 -0.00000 0.00000 -0.00000 -0.00000 3.14160 D1 0.00755 0.00000 0.00000 -0.00000 -0.00000 0.00755 D2 3.13403 0.00000 0.00000 -0.00000 -0.00000 3.13403 D3 -0.00857 -0.00000 0.00000 0.00000 0.00000 -0.00857 D4 3.12223 -0.00000 0.00000 -0.00000 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0.00000 0.00000 -0.22433 D60 -2.56578 0.00000 0.00000 0.00000 0.00000 -2.56578 D61 2.28271 0.00000 0.00000 0.00000 0.00000 2.28271 D62 -0.05874 0.00000 0.00000 0.00000 0.00000 -0.05874 D63 3.13203 0.00000 0.00000 0.00000 0.00000 3.13203 D64 -0.20394 0.00000 0.00000 0.00000 0.00000 -0.20394 D65 -0.02665 0.00000 0.00000 -0.00000 -0.00000 -0.02665 D66 2.92057 -0.00000 0.00000 -0.00000 -0.00000 2.92057 D67 -2.83768 -0.00000 0.00000 -0.00000 -0.00000 -2.83768 D68 0.48450 0.00000 0.00000 0.00000 0.00000 0.48450 D69 0.49456 0.00000 0.00000 0.00000 0.00000 0.49456 D70 -2.46645 0.00000 0.00000 0.00000 0.00000 -2.46644 D71 -0.25981 -0.00000 0.00000 -0.00000 -0.00000 -0.25981 D72 2.68904 -0.00000 0.00000 -0.00000 -0.00000 2.68904 D73 2.77082 0.00000 0.00000 -0.00000 -0.00000 2.77082 D74 -0.25482 -0.00000 0.00000 -0.00000 -0.00000 -0.25483 D75 -0.06917 0.00000 0.00000 0.00004 0.00004 -0.06913 D76 3.05650 0.00000 0.00000 0.00004 0.00004 3.05654 D77 1.26321 0.00000 0.00000 0.00004 0.00004 1.26325 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-0.00000 -0.00000 3.13573 D97 -0.00477 -0.00000 0.00000 -0.00000 -0.00000 -0.00478 D98 -3.14010 -0.00000 0.00000 -0.00000 -0.00000 -3.14010 D99 3.12451 0.00000 0.00000 -0.00000 -0.00000 3.12451 D100 -0.01082 0.00000 0.00000 -0.00000 -0.00000 -0.01082 D101 -0.00135 0.00000 0.00000 0.00000 0.00000 -0.00135 D102 -3.13954 -0.00000 0.00000 0.00000 0.00000 -3.13954 D103 3.13399 0.00000 0.00000 -0.00000 -0.00000 3.13399 D104 -0.00420 -0.00000 0.00000 -0.00000 -0.00000 -0.00420 D105 0.00328 0.00000 0.00000 0.00000 0.00000 0.00328 D106 -3.14003 -0.00000 0.00000 0.00000 0.00000 -3.14003 D107 3.14146 0.00000 0.00000 0.00000 0.00000 3.14146 D108 -0.00185 -0.00000 0.00000 -0.00000 -0.00000 -0.00185 D109 0.00090 -0.00000 0.00000 -0.00000 -0.00000 0.00090 D110 3.14146 -0.00000 0.00000 0.00000 0.00000 3.14146 D111 -3.13897 0.00000 0.00000 -0.00000 -0.00000 -3.13897 D112 0.00159 0.00000 0.00000 0.00000 0.00000 0.00159 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 0.000043 0.000004 NO Predicted change in Energy=-1.809617D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.698645 5.255609 7.297035 2 9 0 -1.098348 8.020873 3.889246 3 9 0 3.916396 9.708276 4.006341 4 8 0 3.114787 5.639113 4.848442 5 1 0 3.293422 5.419489 3.912398 6 7 0 5.245569 7.458530 0.932350 7 7 0 4.379163 6.034006 2.446609 8 7 0 4.970320 7.082085 3.068855 9 7 0 2.057549 7.509881 8.469822 10 7 0 -0.507713 9.397699 15.390477 11 6 0 4.568127 6.309407 1.168446 12 6 0 5.475833 7.918190 2.150796 13 6 0 4.955345 7.170360 4.518988 14 6 0 3.553389 6.928329 5.047694 15 6 0 2.441480 8.032682 4.942337 16 6 0 1.081356 7.560694 4.600104 17 6 0 0.136001 8.437685 4.212830 18 6 0 0.376377 9.857404 4.376377 19 6 0 1.664957 10.258636 4.339097 20 6 0 2.680458 9.398548 4.454184 21 6 0 3.101083 7.551027 6.299583 22 6 0 2.320467 6.882258 7.360416 23 6 0 1.044224 5.475809 8.866495 24 6 0 1.333876 6.725483 9.339876 25 6 0 0.939465 7.282817 10.648345 26 6 0 0.403382 6.470796 11.655538 27 6 0 0.027329 7.009768 12.875251 28 6 0 0.189745 8.380489 13.107038 29 6 0 0.730874 9.201246 12.111658 30 6 0 1.101384 8.651350 10.894493 31 6 0 -0.195976 8.943286 14.369965 32 1 0 4.204411 5.657432 0.387756 33 1 0 5.989666 8.831473 2.410307 34 1 0 0.851256 6.506414 4.679755 35 1 0 -0.454236 10.488462 4.687158 36 1 0 3.741222 8.326382 6.707727 37 1 0 0.481645 4.685467 9.341288 38 1 0 0.286142 5.404485 11.497224 39 1 0 -0.385539 6.374026 13.650075 40 1 0 0.857262 10.262454 12.293534 41 1 0 1.520985 9.280572 10.118836 42 1 0 5.341385 8.145043 4.803991 43 1 0 5.601835 6.391961 4.932263 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.204121 0.000000 3 F 5.964339 5.292325 0.000000 4 O 2.854496 4.933897 4.231997 0.000000 5 H 3.745122 5.104446 4.334814 0.977917 0.000000 6 N 7.612013 7.021733 4.034535 4.815213 4.104784 7 N 5.596223 6.002663 4.018355 2.742879 1.924838 8 N 5.649547 6.195409 2.981026 2.948236 2.507543 9 N 2.566316 5.585917 5.311395 4.210928 5.164032 10 N 9.355678 11.598397 12.217518 11.763672 12.728749 11 C 6.848652 6.514661 4.475568 4.012962 3.153744 12 C 6.916666 6.800927 3.013188 4.248061 3.756284 13 C 4.689340 6.145498 2.789846 2.416797 2.489073 14 C 3.361191 4.916738 2.990702 1.376282 1.906063 15 C 3.715985 3.693172 2.420554 2.488239 2.935193 16 C 3.601097 2.338417 3.605845 2.808734 3.154510 17 C 4.698913 1.342407 3.993549 4.136323 4.378249 18 C 5.608489 2.405194 3.562429 5.051307 5.330995 19 C 5.812126 3.584105 2.341495 4.868412 5.123603 20 C 5.119541 4.061591 1.350569 3.804922 4.062285 21 C 2.868918 4.864741 3.252294 2.400295 3.206103 22 C 1.742603 5.003375 4.667247 2.913137 3.869775 23 C 1.714631 5.986734 7.055796 4.523124 5.441060 24 C 2.542986 6.107628 6.634234 4.952254 5.916329 25 C 3.989637 7.098086 7.672104 6.408796 7.374692 26 C 4.706477 8.060597 9.018468 7.374277 8.331493 27 C 6.081682 9.112507 10.053077 8.708660 9.671043 28 C 6.767406 9.314301 9.923388 9.180165 10.146020 29 C 6.299620 8.505727 8.723577 8.433631 9.385957 30 C 4.982918 7.369519 7.515851 7.048553 7.999975 31 C 8.198468 10.559857 11.175935 10.608398 11.573838 32 H 7.360602 6.779789 5.439343 4.591876 3.648235 33 H 7.421575 7.285896 2.759449 4.939696 4.600831 34 H 3.022042 2.592190 4.483357 2.429863 2.781081 35 H 6.231300 2.672179 4.491618 6.023298 6.351352 36 H 3.734843 5.608798 3.039376 3.327278 4.057637 37 H 2.446451 6.583774 8.092453 5.294199 6.157737 38 H 4.433837 8.163554 9.370949 7.229286 8.159260 39 H 6.779069 9.924413 11.073639 9.500585 10.453145 40 H 7.123301 8.915220 8.851157 9.049923 9.981614 41 H 4.918785 6.874266 6.579021 6.601324 7.521261 42 H 5.275761 6.505562 2.260650 3.352521 3.523880 43 H 4.703014 6.973786 3.833534 2.599849 2.704551 6 7 8 9 10 6 N 0.000000 7 N 2.252311 0.000000 8 N 2.186807 1.354668 0.000000 9 N 8.184106 6.621721 6.151234 0.000000 10 N 15.681137 14.238669 13.681859 7.618392 0.000000 11 C 1.354677 1.321081 2.090537 7.813721 15.413236 12 C 1.322467 2.200077 1.340690 7.195935 14.604141 13 C 3.609881 2.432702 1.452894 4.911373 12.369127 14 C 4.481143 2.871822 2.438676 3.779774 11.382595 15 C 4.926719 3.738713 3.287644 3.586625 10.941876 16 C 5.550092 4.224198 4.206879 3.991271 11.060374 17 C 6.150445 5.186678 5.149463 4.761842 11.237250 18 C 6.428448 5.862138 5.524158 5.009340 11.059084 19 C 5.680431 5.366183 4.757038 4.977215 11.295783 20 C 4.769358 4.270374 3.539576 4.481119 11.391529 21 C 5.780533 4.333618 3.761855 2.408442 9.953791 22 C 7.085784 5.394744 5.047687 1.301468 8.877382 23 C 9.194190 7.255918 7.183800 2.306864 7.768659 24 C 9.301891 7.567631 7.257864 1.376944 6.866000 25 C 10.628920 8.981065 8.587010 2.459193 5.390256 26 C 11.807165 10.040019 9.744830 3.736944 4.831834 27 C 13.040870 11.342273 10.981976 4.876445 3.509251 28 C 13.214930 11.691961 11.193965 5.074487 2.595237 29 C 12.181808 10.805304 10.209604 4.228918 3.510462 30 C 10.855476 9.431917 8.869716 2.845388 4.833229 31 C 14.573414 13.098176 12.564623 6.476474 1.159791 32 H 2.150476 2.100290 3.131220 8.565067 16.164013 33 H 2.150119 3.228136 2.129111 7.343424 14.526574 34 H 5.853166 4.201932 4.460166 4.102036 11.177025 35 H 7.467720 6.944349 6.606672 5.430428 10.758887 36 H 6.030854 4.880480 4.037369 2.570294 9.725806 37 H 10.054605 8.034041 8.076843 3.349663 7.731535 38 H 11.850382 9.953027 9.787403 4.090933 5.633239 39 H 13.950843 12.179312 11.880605 5.838995 3.490920 40 H 12.497829 11.280314 10.588989 4.861905 3.493138 41 H 10.078883 8.807522 8.150674 2.478406 5.649737 42 H 3.933202 3.307506 2.068397 4.962391 12.159555 43 H 4.154973 2.793123 2.085035 5.130890 12.479394 11 12 13 14 15 11 C 0.000000 12 C 2.092157 0.000000 13 C 3.480992 2.537418 0.000000 14 C 4.057256 3.614919 1.517758 0.000000 15 C 4.662034 4.124695 2.691160 1.570681 0.000000 16 C 5.049710 5.043644 3.894448 2.590592 1.479808 17 C 5.782870 5.747666 4.992586 3.828014 2.451824 18 C 6.360021 5.892216 5.311072 4.373048 2.813284 19 C 5.837622 4.978868 4.516244 3.893485 2.433466 20 C 4.888983 3.912950 3.184985 2.686306 1.470031 21 C 5.479271 4.794443 2.598791 1.469544 1.584041 22 C 6.612158 6.178158 3.885782 2.621240 2.680528 23 C 8.507217 8.408627 6.088447 4.794681 4.887632 24 C 8.798055 8.382197 6.045983 4.836342 4.719524 25 C 10.197215 9.653532 7.328639 6.190763 5.947846 26 C 11.284956 10.870365 8.493533 7.334540 7.187517 27 C 12.576114 12.063390 9.702488 8.585475 8.354975 28 C 12.883695 12.173565 9.895957 8.853016 8.476652 29 C 11.951616 11.107639 8.922964 7.939289 7.462632 30 C 10.587681 9.804365 7.595618 6.570097 6.132436 31 C 14.279849 13.510305 11.257048 10.248049 9.831864 32 H 1.080203 3.136216 4.463174 4.873811 5.430833 33 H 3.150208 1.079563 2.876743 4.063646 4.431576 34 H 5.116955 5.456689 4.160554 2.759513 2.219742 35 H 7.420914 6.942993 6.348358 5.372671 3.805409 36 H 5.952781 4.892966 2.757002 2.178427 2.211831 37 H 9.280726 9.332502 7.031591 5.735939 5.864775 38 H 11.217751 10.982136 8.579950 7.388737 7.383728 39 H 13.428851 12.998982 10.608296 9.477518 9.304186 40 H 12.375972 11.388675 9.316593 8.419482 7.843579 41 H 9.910720 8.999254 6.899719 5.948125 5.403766 42 H 4.145440 2.666268 1.086398 2.176399 2.905377 43 H 3.904060 3.175187 1.093001 2.120648 3.560887 16 17 18 19 20 16 C 0.000000 17 C 1.346399 0.000000 18 C 2.412866 1.449183 0.000000 19 C 2.772653 2.381075 1.350117 0.000000 20 C 2.440517 2.730526 2.350615 1.335754 0.000000 21 C 2.639625 3.732615 4.054888 3.638284 2.644949 22 C 3.100805 4.135039 4.640632 4.577990 3.861022 23 C 4.748707 5.590543 6.309164 6.614989 6.126470 24 C 4.819417 5.536527 5.946600 6.131931 5.729620 25 C 6.056283 6.587497 6.803171 7.013447 6.773108 26 C 7.171239 7.702859 8.028450 8.334843 8.100389 27 C 8.360176 8.779994 8.970046 9.279165 9.146570 28 C 8.592727 8.894554 8.856667 9.087380 9.061566 29 C 7.696602 7.957913 7.771150 7.899575 7.904221 30 C 6.388212 6.754423 6.668285 6.773049 6.673032 31 C 9.949538 10.175128 10.051616 10.286473 10.334595 32 H 5.578508 6.238025 6.942817 6.575181 5.731859 33 H 5.522825 6.137553 6.035477 4.945718 3.930631 34 H 1.082034 2.111733 3.398041 3.854521 3.429475 35 H 3.307181 2.186105 1.088457 2.159849 3.326936 36 H 3.478971 4.385718 4.370515 3.695253 2.711681 37 H 5.577223 6.363937 7.170102 7.581713 7.136645 38 H 7.269928 7.892099 8.398993 8.758007 8.443322 39 H 9.244562 9.674310 9.935587 10.295098 10.154431 40 H 8.157119 8.315514 7.942083 7.995340 8.094800 41 H 5.797211 6.124503 5.883765 5.863678 5.783302 42 H 4.304750 5.247012 5.269377 4.266090 2.962122 43 H 4.680918 5.880299 6.294737 5.549958 4.219309 21 22 23 24 25 21 C 0.000000 22 C 1.477153 0.000000 23 C 3.889246 2.423874 0.000000 24 C 3.612191 2.217251 1.367359 0.000000 25 C 4.863770 3.588605 2.539929 1.475897 0.000000 26 C 6.093500 4.721502 3.029758 2.508580 1.400429 27 C 7.278759 5.973956 4.411035 3.779784 2.421913 28 C 7.450191 6.309385 5.210518 4.270784 2.795020 29 C 6.490094 5.520762 4.950570 3.765075 2.421810 30 C 5.130566 4.135886 3.768302 2.485931 1.399889 31 C 8.828366 7.727490 6.621908 5.706215 4.230465 32 H 6.304977 7.325806 9.050347 9.461561 10.889510 33 H 5.010980 6.462665 8.797741 8.609907 9.786119 34 H 2.962564 3.079900 4.316038 4.690164 6.019522 35 H 4.885564 5.277310 6.696188 6.245409 6.910449 36 H 1.085143 2.128390 4.478822 3.909783 4.946447 37 H 4.932024 3.482960 1.080076 2.210874 2.943506 38 H 6.288641 4.841019 2.738705 2.738052 2.162304 39 H 8.220194 6.865899 5.072834 4.653786 3.404691 40 H 6.950829 6.156488 5.889951 4.632647 3.404650 41 H 4.480483 3.741653 4.033842 2.677736 2.146991 42 H 2.758369 4.154020 6.488015 6.216874 7.367279 43 H 3.076810 4.111410 6.090101 6.144409 7.430001 26 27 28 29 30 26 C 0.000000 27 C 1.385499 0.000000 28 C 2.408199 1.399635 0.000000 29 C 2.787589 2.425000 1.399015 0.000000 30 C 2.412719 2.787793 2.408279 1.386057 0.000000 31 C 3.720289 2.454083 1.435446 2.454699 3.721193 32 H 11.919408 13.236856 13.612961 12.730826 11.357105 33 H 11.056837 12.181261 12.176310 11.041188 9.793322 34 H 6.990237 8.252175 8.658456 7.906314 6.579231 35 H 8.089219 8.909438 8.703599 7.627883 6.657772 36 H 6.250216 7.318800 7.318955 6.247403 4.960177 37 H 2.923914 4.254136 5.283868 5.303708 4.304039 38 H 1.084356 2.131403 3.384877 3.871783 3.401476 39 H 2.147077 1.083965 2.156788 3.406798 3.871741 40 H 3.871655 3.406926 2.156191 1.084074 2.147689 41 H 3.391951 3.871096 3.392890 2.145205 1.083341 42 H 8.609917 9.730019 9.774222 8.704847 7.438290 43 H 8.498973 9.723573 10.003595 9.119323 7.804299 31 32 33 34 35 31 C 0.000000 32 H 15.022063 0.000000 33 H 13.465069 4.165620 0.000000 34 H 10.046652 5.512320 6.079437 0.000000 35 H 9.808721 7.970364 7.032321 4.190594 0.000000 36 H 8.636665 6.876036 4.876314 3.972010 5.134117 37 H 6.623879 9.745226 9.775795 5.018203 7.497437 38 H 4.583469 11.782915 11.262615 6.929032 8.530649 39 H 2.674934 14.052410 13.153504 9.056149 9.862412 40 H 2.676019 13.196862 11.227976 8.489847 7.721920 41 H 4.597153 10.724823 8.921447 6.142320 5.904542 42 H 11.081851 5.194617 2.573165 4.781401 6.252558 43 H 11.366358 4.810911 3.530141 4.758662 7.315559 36 37 38 39 40 36 H 0.000000 37 H 5.551284 0.000000 38 H 6.588956 2.281067 0.000000 39 H 8.308913 4.708384 2.454777 0.000000 40 H 6.577753 6.321363 4.955820 4.301701 0.000000 41 H 4.180382 4.774914 4.295211 4.955047 2.476678 42 H 2.493515 7.494852 8.824143 10.685848 8.982430 43 H 3.218095 6.969073 8.504729 10.575879 9.574967 41 42 43 41 H 0.000000 42 H 6.643227 0.000000 43 H 7.204023 1.776959 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3249916 0.0642612 0.0618947 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.0083488370 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2862.9742277673 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ 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-94797.chk" B after Tr= 0.000023 -0.000008 0.000007 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36561243. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1262. Iteration 1 A*A^-1 deviation from orthogonality is 2.98D-15 for 1243 250. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2505. Iteration 1 A^-1*A deviation from orthogonality is 1.91D-15 for 3018 2941. Error on total polarization charges = 0.00838 SCF Done: E(RwB97XD) = -1754.31092692 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 0.000001523 -0.000000283 0.000000069 2 9 -0.000000150 -0.000002416 -0.000000159 3 9 -0.000001234 0.000001060 -0.000000085 4 8 0.000001381 0.000000584 0.000000168 5 1 0.000001661 0.000000663 0.000000163 6 7 0.000000316 0.000001833 0.000000205 7 7 0.000001173 0.000001298 0.000000171 8 7 0.000000635 0.000001725 0.000000150 9 7 0.000000022 0.000000005 0.000000084 10 7 -0.000001534 -0.000001412 -0.000000155 11 6 0.000001188 0.000001306 0.000000119 12 6 -0.000000069 0.000002166 0.000000097 13 6 0.000000419 0.000001793 0.000000092 14 6 0.000000741 0.000001018 0.000000096 15 6 -0.000000425 -0.000000175 -0.000000088 16 6 0.000000217 -0.000000913 -0.000000022 17 6 -0.000000534 -0.000001486 -0.000000157 18 6 -0.000001557 -0.000001455 -0.000000139 19 6 -0.000001809 -0.000000388 -0.000000205 20 6 -0.000001108 0.000000190 0.000000043 21 6 -0.000000022 0.000000600 0.000000075 22 6 0.000000469 0.000000127 0.000000007 23 6 0.000001365 -0.000000711 0.000000082 24 6 0.000000512 -0.000000412 -0.000000006 25 6 0.000000054 -0.000000697 -0.000000035 26 6 0.000000522 -0.000000985 0.000000017 27 6 0.000000163 -0.000001232 -0.000000087 28 6 -0.000000751 -0.000000993 -0.000000060 29 6 -0.000001326 -0.000000722 -0.000000162 30 6 -0.000000886 -0.000000454 -0.000000073 31 6 -0.000001410 -0.000001245 -0.000000307 32 1 0.000001636 0.000001061 0.000000204 33 1 -0.000000675 0.000002406 0.000000087 34 1 0.000000864 -0.000001000 0.000000005 35 1 -0.000001905 -0.000001961 -0.000000304 36 1 -0.000000482 0.000001104 0.000000009 37 1 0.000001947 -0.000001031 0.000000083 38 1 0.000001308 -0.000001028 0.000000041 39 1 0.000000545 -0.000001412 -0.000000049 40 1 -0.000002063 -0.000000632 -0.000000193 41 1 -0.000001312 -0.000000285 -0.000000103 42 1 -0.000000289 0.000002088 0.000000117 43 1 0.000000879 0.000002300 0.000000206 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002416 RMS 0.000000963 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000174 RMS 0.000000044 Search for a local minimum. Step number 212 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 212 DE= -4.09D-12 DEPred=-1.81D-11 R= 2.26D-01 Trust test= 2.26D-01 RLast= 1.08D-04 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 0 -1 0 0 -1 -1 0 0 0 -1 0 -1 0 -1 -1 0 ITU= 0 0 -1 -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 0 0 0 -1 -1 -1 0 ITU= -1 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 ITU= 0 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 0 0 Eigenvalues --- 0.00221 0.00268 0.00364 0.00982 0.01164 Eigenvalues --- 0.01276 0.01558 0.01590 0.01688 0.01818 Eigenvalues --- 0.01867 0.01975 0.01990 0.02057 0.02102 Eigenvalues --- 0.02117 0.02144 0.02158 0.02165 0.02198 Eigenvalues --- 0.02212 0.02226 0.02257 0.02274 0.02391 Eigenvalues --- 0.02466 0.02530 0.02553 0.02601 0.02808 Eigenvalues --- 0.03241 0.03550 0.05079 0.05411 0.05500 Eigenvalues --- 0.05827 0.06322 0.06630 0.07126 0.07309 Eigenvalues --- 0.07927 0.08263 0.09242 0.10426 0.12347 Eigenvalues --- 0.13162 0.15153 0.15855 0.15914 0.15969 Eigenvalues --- 0.15994 0.16002 0.16010 0.16038 0.16131 Eigenvalues --- 0.16734 0.17801 0.19288 0.20636 0.20838 Eigenvalues --- 0.22017 0.22683 0.22863 0.22987 0.23846 Eigenvalues --- 0.24036 0.24290 0.24661 0.24779 0.25018 Eigenvalues --- 0.25125 0.25535 0.25858 0.26033 0.28261 Eigenvalues --- 0.29539 0.30095 0.30459 0.30981 0.32474 Eigenvalues --- 0.33237 0.34041 0.34414 0.34843 0.35014 Eigenvalues --- 0.35158 0.35204 0.35291 0.35391 0.35418 Eigenvalues --- 0.35447 0.35474 0.35625 0.35705 0.35792 Eigenvalues --- 0.36005 0.36223 0.36906 0.40672 0.42211 Eigenvalues --- 0.42425 0.42616 0.44231 0.45842 0.46643 Eigenvalues --- 0.46832 0.47933 0.48364 0.49100 0.50498 Eigenvalues --- 0.51287 0.51421 0.52036 0.52742 0.53523 Eigenvalues --- 0.55032 0.56215 0.56862 0.58200 0.61259 Eigenvalues --- 0.64732 0.68179 1.28582 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 212 211 210 209 208 207 206 205 204 203 RFO step: Lambda=-3.78343805D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.21486847D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004166 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29304 0.00000 0.00000 -0.00000 -0.00000 3.29304 R2 3.24018 0.00000 0.00000 0.00000 0.00000 3.24018 R3 2.53678 -0.00000 0.00000 -0.00000 -0.00000 2.53678 R4 2.55221 0.00000 0.00000 0.00000 0.00000 2.55221 R5 1.84800 -0.00000 0.00000 -0.00000 -0.00000 1.84800 R6 2.60080 -0.00000 0.00000 0.00000 0.00000 2.60080 R7 2.55997 0.00000 0.00000 -0.00000 -0.00000 2.55997 R8 2.49910 -0.00000 0.00000 -0.00000 -0.00000 2.49910 R9 2.55995 0.00000 0.00000 0.00000 0.00000 2.55995 R10 2.49648 0.00000 0.00000 0.00000 0.00000 2.49648 R11 2.53354 0.00000 0.00000 0.00000 0.00000 2.53354 R12 2.74557 0.00000 0.00000 -0.00000 -0.00000 2.74557 R13 2.45942 0.00000 0.00000 0.00000 0.00000 2.45942 R14 2.60205 -0.00000 0.00000 -0.00000 -0.00000 2.60205 R15 2.19169 0.00000 0.00000 0.00000 0.00000 2.19169 R16 2.04129 -0.00000 0.00000 -0.00000 -0.00000 2.04129 R17 2.04008 -0.00000 0.00000 -0.00000 -0.00000 2.04008 R18 2.86815 0.00000 0.00000 0.00000 0.00000 2.86815 R19 2.05300 -0.00000 0.00000 -0.00000 -0.00000 2.05299 R20 2.06547 -0.00000 0.00000 -0.00000 -0.00000 2.06547 R21 2.96816 -0.00000 0.00000 -0.00000 -0.00000 2.96816 R22 2.77703 0.00000 0.00000 0.00000 0.00000 2.77703 R23 2.79643 -0.00000 0.00000 -0.00000 -0.00000 2.79643 R24 2.77796 0.00000 0.00000 -0.00000 -0.00000 2.77796 R25 2.99340 0.00000 0.00000 0.00000 0.00000 2.99341 R26 2.54433 0.00000 0.00000 0.00000 0.00000 2.54433 R27 2.04475 -0.00000 0.00000 -0.00000 -0.00000 2.04475 R28 2.73856 -0.00000 0.00000 -0.00000 -0.00000 2.73856 R29 2.55135 0.00000 0.00000 0.00000 0.00000 2.55135 R30 2.05689 -0.00000 0.00000 -0.00000 -0.00000 2.05689 R31 2.52421 0.00000 0.00000 0.00000 0.00000 2.52421 R32 2.79141 0.00000 0.00000 -0.00000 -0.00000 2.79141 R33 2.05062 0.00000 0.00000 -0.00000 -0.00000 2.05062 R34 2.58393 0.00000 0.00000 0.00000 0.00000 2.58393 R35 2.04105 -0.00000 0.00000 -0.00000 -0.00000 2.04105 R36 2.78904 0.00000 0.00000 0.00000 0.00000 2.78904 R37 2.64643 0.00000 0.00000 0.00000 0.00000 2.64643 R38 2.64541 0.00000 0.00000 0.00000 0.00000 2.64541 R39 2.61821 -0.00000 0.00000 -0.00000 -0.00000 2.61821 R40 2.04914 -0.00000 0.00000 -0.00000 -0.00000 2.04914 R41 2.64493 0.00000 0.00000 0.00000 0.00000 2.64493 R42 2.04840 0.00000 0.00000 -0.00000 -0.00000 2.04840 R43 2.64376 -0.00000 0.00000 -0.00000 -0.00000 2.64376 R44 2.71260 -0.00000 0.00000 -0.00000 -0.00000 2.71260 R45 2.61927 -0.00000 0.00000 -0.00000 -0.00000 2.61927 R46 2.04860 -0.00000 0.00000 -0.00000 -0.00000 2.04860 R47 2.04722 -0.00000 0.00000 -0.00000 -0.00000 2.04722 A1 1.55382 0.00000 0.00000 0.00000 0.00000 1.55382 A2 1.86579 -0.00000 0.00000 -0.00000 -0.00000 1.86579 A3 1.79398 0.00000 0.00000 0.00000 0.00000 1.79398 A4 1.79334 -0.00000 0.00000 -0.00000 -0.00000 1.79334 A5 1.90975 0.00000 0.00000 0.00000 0.00000 1.90975 A6 2.09552 -0.00000 0.00000 -0.00000 -0.00000 2.09552 A7 2.27767 0.00000 0.00000 0.00000 0.00000 2.27767 A8 1.94989 0.00000 0.00000 0.00000 0.00000 1.94989 A9 2.00092 -0.00000 0.00000 -0.00000 -0.00000 2.00092 A10 2.15845 0.00000 0.00000 0.00000 0.00000 2.15845 A11 2.12382 -0.00000 0.00000 -0.00000 -0.00000 2.12382 A12 1.92676 -0.00000 0.00000 -0.00000 -0.00000 1.92676 A13 2.21229 0.00000 0.00000 -0.00000 -0.00000 2.21229 A14 2.14413 0.00000 0.00000 0.00000 0.00000 2.14413 A15 1.92572 0.00000 0.00000 -0.00000 -0.00000 1.92572 A16 1.88882 0.00000 0.00000 0.00000 0.00000 1.88882 A17 1.90501 -0.00000 0.00000 0.00000 0.00000 1.90501 A18 1.96050 -0.00000 0.00000 0.00000 0.00000 1.96050 A19 1.87661 0.00000 0.00000 -0.00000 -0.00000 1.87661 A20 1.90664 0.00000 0.00000 0.00000 0.00000 1.90664 A21 1.97503 0.00000 0.00000 -0.00000 -0.00000 1.97503 A22 2.00789 -0.00000 0.00000 -0.00000 -0.00000 2.00789 A23 2.00664 -0.00000 0.00000 -0.00000 -0.00000 2.00664 A24 2.11579 0.00000 0.00000 0.00000 0.00000 2.11579 A25 2.11004 0.00000 0.00000 0.00000 0.00000 2.11004 A26 2.02853 0.00000 0.00000 0.00000 0.00000 2.02853 A27 2.16575 -0.00000 0.00000 -0.00000 -0.00000 2.16575 A28 1.94870 0.00000 0.00000 0.00000 0.00000 1.94870 A29 2.07590 0.00000 0.00000 0.00000 0.00000 2.07591 A30 2.09365 -0.00000 0.00000 -0.00001 -0.00001 2.09364 A31 2.09916 0.00000 0.00000 -0.00000 -0.00000 2.09916 A32 2.08197 -0.00000 0.00000 0.00000 0.00000 2.08197 A33 2.10193 -0.00000 0.00000 -0.00000 -0.00000 2.10193 A34 2.10913 0.00000 0.00000 -0.00000 -0.00000 2.10913 A35 2.07591 -0.00000 0.00000 -0.00000 -0.00000 2.07591 A36 2.08196 0.00000 0.00000 0.00000 0.00000 2.08196 A37 2.03346 0.00000 0.00000 0.00000 0.00000 2.03346 A38 2.06421 -0.00000 0.00000 -0.00000 -0.00000 2.06421 A39 2.16991 0.00000 0.00000 -0.00000 -0.00000 2.16991 A40 2.13159 -0.00000 0.00000 -0.00000 -0.00000 2.13159 A41 2.06231 -0.00000 0.00000 -0.00000 -0.00000 2.06231 A42 2.11704 0.00000 0.00000 -0.00000 -0.00000 2.11704 A43 2.09820 -0.00000 0.00000 0.00000 0.00000 2.09820 A44 2.19272 0.00000 0.00000 0.00000 0.00000 2.19273 A45 2.02819 -0.00000 0.00000 -0.00000 -0.00000 2.02819 A46 2.13288 -0.00000 0.00000 0.00000 0.00000 2.13288 A47 1.92906 0.00000 0.00000 -0.00000 -0.00000 1.92906 A48 1.94456 -0.00000 0.00000 -0.00000 -0.00000 1.94456 A49 1.99223 -0.00000 0.00000 -0.00000 -0.00000 1.99223 A50 2.19576 0.00000 0.00000 0.00000 0.00000 2.19576 A51 2.09509 -0.00000 0.00000 -0.00000 -0.00000 2.09509 A52 1.93201 0.00000 0.00000 -0.00000 -0.00000 1.93201 A53 2.10273 0.00000 0.00000 -0.00000 -0.00000 2.10273 A54 2.24839 -0.00000 0.00000 0.00000 0.00000 2.24839 A55 1.99678 -0.00000 0.00000 -0.00000 -0.00000 1.99678 A56 2.07776 -0.00000 0.00000 -0.00000 -0.00000 2.07776 A57 2.20861 0.00000 0.00000 0.00000 0.00000 2.20861 A58 2.11876 0.00000 0.00000 0.00000 0.00000 2.11876 A59 2.08765 -0.00000 0.00000 -0.00000 -0.00000 2.08764 A60 2.07678 -0.00000 0.00000 -0.00000 -0.00000 2.07678 A61 2.10771 -0.00000 0.00000 0.00000 0.00000 2.10771 A62 2.10200 0.00000 0.00000 0.00000 0.00000 2.10200 A63 2.07341 -0.00000 0.00000 -0.00000 -0.00000 2.07341 A64 2.08894 -0.00000 0.00000 -0.00000 -0.00000 2.08894 A65 2.09960 0.00000 0.00000 -0.00000 -0.00000 2.09960 A66 2.09463 0.00000 0.00000 0.00000 0.00000 2.09463 A67 2.09625 0.00000 0.00000 -0.00000 -0.00000 2.09625 A68 2.09265 -0.00000 0.00000 0.00000 0.00000 2.09265 A69 2.09428 -0.00000 0.00000 -0.00000 -0.00000 2.09428 A70 2.08913 -0.00000 0.00000 0.00000 0.00000 2.08913 A71 2.09442 0.00000 0.00000 0.00000 0.00000 2.09442 A72 2.09963 -0.00000 0.00000 -0.00000 -0.00000 2.09963 A73 2.10754 0.00000 0.00000 0.00000 0.00000 2.10754 A74 2.07912 -0.00000 0.00000 0.00000 0.00000 2.07912 A75 2.09653 -0.00000 0.00000 -0.00000 -0.00000 2.09653 A76 3.14130 0.00000 0.00000 0.00000 0.00000 3.14130 A77 3.14160 0.00000 0.00000 0.00000 0.00000 3.14161 D1 0.00755 0.00000 0.00000 0.00000 0.00000 0.00755 D2 3.13403 0.00000 0.00000 0.00000 0.00000 3.13404 D3 -0.00857 -0.00000 0.00000 -0.00000 -0.00000 -0.00857 D4 3.12222 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-0.00001 -2.58445 D41 2.44868 0.00000 0.00000 -0.00001 -0.00001 2.44867 D42 -0.10131 0.00000 0.00000 -0.00001 -0.00001 -0.10132 D43 0.07858 -0.00000 0.00000 0.00001 0.00001 0.07858 D44 2.67211 -0.00000 0.00000 0.00000 0.00000 2.67211 D45 -2.39380 -0.00000 0.00000 0.00001 0.00001 -2.39380 D46 0.19973 -0.00000 0.00000 0.00000 0.00000 0.19973 D47 -2.89633 0.00000 0.00000 -0.00000 -0.00000 -2.89633 D48 0.26216 0.00000 0.00000 -0.00000 -0.00000 0.26216 D49 -0.27479 -0.00000 0.00000 0.00000 0.00000 -0.27479 D50 2.88369 -0.00000 0.00000 -0.00000 -0.00000 2.88369 D51 2.28131 -0.00000 0.00000 -0.00000 -0.00000 2.28131 D52 -0.84339 -0.00000 0.00000 -0.00000 -0.00000 -0.84339 D53 0.05889 0.00000 0.00000 0.00000 0.00000 0.05889 D54 3.08812 0.00000 0.00000 0.00000 0.00000 3.08812 D55 -2.51433 0.00000 0.00000 -0.00000 -0.00000 -2.51433 D56 0.51490 -0.00000 0.00000 -0.00000 -0.00000 0.51490 D57 1.21944 -0.00000 0.00000 -0.00000 -0.00000 1.21944 D58 -2.03451 -0.00000 0.00000 -0.00000 -0.00000 -2.03452 D59 -0.22433 -0.00000 0.00000 -0.00000 -0.00000 -0.22433 D60 -2.56578 -0.00000 0.00000 -0.00000 -0.00000 -2.56578 D61 2.28271 -0.00000 0.00000 -0.00000 -0.00000 2.28270 D62 -0.05874 -0.00000 0.00000 -0.00000 -0.00000 -0.05874 D63 3.13203 -0.00000 0.00000 -0.00000 -0.00000 3.13203 D64 -0.20394 -0.00000 0.00000 -0.00000 -0.00000 -0.20394 D65 -0.02665 -0.00000 0.00000 0.00000 0.00000 -0.02665 D66 2.92057 0.00000 0.00000 0.00000 0.00000 2.92057 D67 -2.83768 0.00000 0.00000 0.00000 0.00000 -2.83768 D68 0.48450 -0.00000 0.00000 -0.00000 -0.00000 0.48450 D69 0.49456 0.00000 0.00000 -0.00000 -0.00000 0.49456 D70 -2.46644 -0.00000 0.00000 -0.00000 -0.00000 -2.46645 D71 -0.25981 -0.00000 0.00000 0.00000 0.00000 -0.25981 D72 2.68904 0.00000 0.00000 0.00000 0.00000 2.68904 D73 2.77082 -0.00000 0.00000 0.00000 0.00000 2.77082 D74 -0.25483 0.00000 0.00000 0.00000 0.00000 -0.25483 D75 -0.06913 -0.00000 0.00000 -0.00004 -0.00004 -0.06917 D76 3.05654 -0.00000 0.00000 -0.00004 -0.00004 3.05650 D77 1.26325 -0.00000 0.00000 -0.00004 -0.00004 1.26321 D78 -1.89427 -0.00000 0.00000 -0.00004 -0.00004 -1.89430 D79 -2.68465 -0.00000 0.00000 -0.00004 -0.00004 -2.68469 D80 0.44102 -0.00000 0.00000 -0.00004 -0.00004 0.44098 D81 0.00826 0.00000 0.00000 0.00000 0.00000 0.00826 D82 3.13970 0.00000 0.00000 0.00000 0.00000 3.13970 D83 -3.12139 -0.00000 0.00000 -0.00000 -0.00000 -3.12139 D84 0.01005 -0.00000 0.00000 -0.00000 -0.00000 0.01005 D85 -2.95311 -0.00000 0.00000 -0.00002 -0.00002 -2.95313 D86 0.18894 -0.00000 0.00000 -0.00002 -0.00002 0.18892 D87 0.19905 -0.00000 0.00000 -0.00002 -0.00002 0.19903 D88 -2.94207 -0.00000 0.00000 -0.00002 -0.00002 -2.94210 D89 -3.13229 -0.00000 0.00000 -0.00000 -0.00000 -3.13229 D90 0.02182 -0.00000 0.00000 -0.00000 -0.00000 0.02182 D91 0.00884 0.00000 0.00000 -0.00000 -0.00000 0.00884 D92 -3.12024 -0.00000 0.00000 -0.00000 -0.00000 -3.12024 D93 3.13425 0.00000 0.00000 0.00000 0.00000 3.13425 D94 -0.00632 -0.00000 0.00000 0.00000 0.00000 -0.00632 D95 -0.00689 0.00000 0.00000 0.00000 0.00000 -0.00689 D96 3.13573 -0.00000 0.00000 0.00000 0.00000 3.13573 D97 -0.00478 -0.00000 0.00000 0.00000 0.00000 -0.00478 D98 -3.14010 -0.00000 0.00000 -0.00000 -0.00000 -3.14010 D99 3.12451 0.00000 0.00000 0.00000 0.00000 3.12451 D100 -0.01082 0.00000 0.00000 0.00000 0.00000 -0.01082 D101 -0.00135 0.00000 0.00000 -0.00000 -0.00000 -0.00135 D102 -3.13954 0.00000 0.00000 -0.00000 -0.00000 -3.13954 D103 3.13399 0.00000 0.00000 0.00000 0.00000 3.13399 D104 -0.00420 0.00000 0.00000 0.00000 0.00000 -0.00420 D105 0.00328 0.00000 0.00000 -0.00000 -0.00000 0.00328 D106 -3.14003 0.00000 0.00000 0.00000 0.00000 -3.14003 D107 3.14146 0.00000 0.00000 0.00000 0.00000 3.14146 D108 -0.00185 0.00000 0.00000 0.00000 0.00000 -0.00185 D109 0.00090 -0.00000 0.00000 -0.00000 -0.00000 0.00090 D110 3.14146 0.00000 0.00000 -0.00000 -0.00000 3.14146 D111 -3.13897 -0.00000 0.00000 -0.00000 -0.00000 -3.13897 D112 0.00159 0.00000 0.00000 -0.00000 -0.00000 0.00159 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000200 0.000006 NO RMS Displacement 0.000042 0.000004 NO Predicted change in Energy=-1.857684D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.698586 5.255634 7.297017 2 9 0 -1.098346 8.020828 3.889171 3 9 0 3.916378 9.708285 4.006345 4 8 0 3.114795 5.639117 4.848453 5 1 0 3.293442 5.419489 3.912413 6 7 0 5.245588 7.458534 0.932370 7 7 0 4.379191 6.034006 2.446629 8 7 0 4.970331 7.082095 3.068874 9 7 0 2.057537 7.509887 8.469825 10 7 0 -0.507638 9.397680 15.390518 11 6 0 4.568161 6.309404 1.168466 12 6 0 5.475838 7.918204 2.150814 13 6 0 4.955343 7.170378 4.519006 14 6 0 3.553383 6.928339 5.047701 15 6 0 2.441463 8.032679 4.942319 16 6 0 1.081351 7.560675 4.600067 17 6 0 0.135992 8.437654 4.212774 18 6 0 0.376351 9.857376 4.376320 19 6 0 1.664928 10.258623 4.339060 20 6 0 2.680436 9.398545 4.454167 21 6 0 3.101055 7.551041 6.299579 22 6 0 2.320438 6.882271 7.360411 23 6 0 1.044179 5.475829 8.866483 24 6 0 1.333856 6.725493 9.339875 25 6 0 0.939464 7.282821 10.648352 26 6 0 0.403350 6.470803 11.655532 27 6 0 0.027316 7.009770 12.875254 28 6 0 0.189781 8.380481 13.107062 29 6 0 0.730941 9.201234 12.111695 30 6 0 1.101432 8.651344 10.894522 31 6 0 -0.195921 8.943272 14.369997 32 1 0 4.204459 5.657419 0.387778 33 1 0 5.989658 8.831495 2.410324 34 1 0 0.851261 6.506392 4.679716 35 1 0 -0.454275 10.488427 4.687083 36 1 0 3.741180 8.326407 6.707724 37 1 0 0.481591 4.685490 9.341271 38 1 0 0.286069 5.404499 11.497201 39 1 0 -0.385577 6.374030 13.650066 40 1 0 0.857367 10.262434 12.293588 41 1 0 1.521056 9.280563 10.118876 42 1 0 5.341373 8.145065 4.804008 43 1 0 5.601835 6.391986 4.932292 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.204089 0.000000 3 F 5.964329 5.292325 0.000000 4 O 2.854500 4.933896 4.231998 0.000000 5 H 3.745124 5.104440 4.334818 0.977917 0.000000 6 N 7.612012 7.021706 4.034539 4.815212 4.104782 7 N 5.596228 6.002650 4.018362 2.742880 1.924839 8 N 5.649554 6.195398 2.981031 2.948237 2.507543 9 N 2.566316 5.585969 5.311393 4.210927 5.164032 10 N 9.355679 11.598519 12.217519 11.763671 12.728751 11 C 6.848651 6.514638 4.475575 4.012961 3.153744 12 C 6.916669 6.800905 3.013188 4.248060 3.756282 13 C 4.689355 6.145495 2.789846 2.416797 2.489072 14 C 3.361196 4.916738 2.990700 1.376282 1.906063 15 C 3.715971 3.693171 2.420554 2.488237 2.935189 16 C 3.601073 2.338417 3.605845 2.808732 3.154504 17 C 4.698883 1.342407 3.993549 4.136322 4.378244 18 C 5.608458 2.405193 3.562429 5.051306 5.330991 19 C 5.812103 3.584105 2.341495 4.868412 5.123603 20 C 5.119524 4.061590 1.350569 3.804921 4.062285 21 C 2.868918 4.864744 3.252288 2.400293 3.206102 22 C 1.742603 5.003389 4.667241 2.913137 3.869775 23 C 1.714631 5.986741 7.055789 4.523127 5.441063 24 C 2.542987 6.107674 6.634230 4.952255 5.916330 25 C 3.989637 7.098159 7.672103 6.408796 7.374693 26 C 4.706477 8.060648 9.018466 7.374277 8.331494 27 C 6.081683 9.112576 10.053076 8.708660 9.671044 28 C 6.767406 9.314406 9.923389 9.180164 10.146022 29 C 6.299621 8.505855 8.723578 8.433631 9.385960 30 C 4.982919 7.369635 7.515852 7.048553 7.999978 31 C 8.198468 10.559972 11.175936 10.608397 11.573840 32 H 7.360599 6.779764 5.439351 4.591876 3.648234 33 H 7.421579 7.285875 2.759444 4.939694 4.600830 34 H 3.022022 2.592189 4.483357 2.429861 2.781072 35 H 6.231267 2.672178 4.491618 6.023297 6.351348 36 H 3.734849 5.608800 3.039364 3.327278 4.057636 37 H 2.446450 6.583774 8.092445 5.294203 6.157740 38 H 4.433837 8.163572 9.370946 7.229287 8.159260 39 H 6.779070 9.924468 11.073637 9.500584 10.453144 40 H 7.123302 8.915372 8.851160 9.049922 9.981617 41 H 4.918786 6.874403 6.579023 6.601325 7.521265 42 H 5.275774 6.505563 2.260649 3.352521 3.523880 43 H 4.703038 6.973783 3.833534 2.599847 2.704548 6 7 8 9 10 6 N 0.000000 7 N 2.252311 0.000000 8 N 2.186807 1.354668 0.000000 9 N 8.184103 6.621720 6.151231 0.000000 10 N 15.681133 14.238667 13.681848 7.618391 0.000000 11 C 1.354677 1.321081 2.090537 7.813720 15.413239 12 C 1.322467 2.200077 1.340690 7.195929 14.604129 13 C 3.609881 2.432701 1.452894 4.911365 12.369106 14 C 4.481140 2.871822 2.438675 3.779773 11.382592 15 C 4.926708 3.738710 3.287640 3.586642 10.941904 16 C 5.550073 4.224188 4.206870 3.991308 11.060438 17 C 6.150423 5.186668 5.149454 4.761886 11.237342 18 C 6.428429 5.862132 5.524152 5.009378 11.059173 19 C 5.680419 5.366182 4.757036 4.977239 11.295839 20 C 4.769350 4.270374 3.539576 4.481131 11.391557 21 C 5.780529 4.333618 3.761856 2.408441 9.953788 22 C 7.085781 5.394744 5.047687 1.301468 8.877382 23 C 9.194189 7.255921 7.183803 2.306864 7.768660 24 C 9.301889 7.567632 7.257862 1.376944 6.866001 25 C 10.628918 8.981065 8.587006 2.459193 5.390256 26 C 11.807163 10.040020 9.744829 3.736946 4.831834 27 C 13.040868 11.342272 10.981972 4.876446 3.509251 28 C 13.214928 11.691960 11.193957 5.074487 2.595237 29 C 12.181805 10.805302 10.209593 4.228917 3.510462 30 C 10.855474 9.431917 8.869706 2.845386 4.833229 31 C 14.573411 13.098175 12.564614 6.476473 1.159791 32 H 2.150476 2.100290 3.131220 8.565068 16.164022 33 H 2.150119 3.228136 2.129111 7.343417 14.526556 34 H 5.853144 4.201919 4.460156 4.102076 11.177093 35 H 7.467701 6.944342 6.606667 5.430473 10.759000 36 H 6.030851 4.880480 4.037370 2.570283 9.725789 37 H 10.054604 8.034045 8.076848 3.349663 7.731538 38 H 11.850382 9.953028 9.787407 4.090936 5.633238 39 H 13.950842 12.179312 11.880603 5.838997 3.490921 40 H 12.497825 11.280312 10.588974 4.861903 3.493137 41 H 10.078880 8.807521 8.150661 2.478402 5.649737 42 H 3.933203 3.307506 2.068397 4.962382 12.159529 43 H 4.154975 2.793121 2.085035 5.130876 12.479357 11 12 13 14 15 11 C 0.000000 12 C 2.092158 0.000000 13 C 3.480992 2.537418 0.000000 14 C 4.057254 3.614916 1.517758 0.000000 15 C 4.662026 4.124686 2.691161 1.570680 0.000000 16 C 5.049694 5.043628 3.894447 2.590592 1.479807 17 C 5.782852 5.747648 4.992585 3.828014 2.451823 18 C 6.360008 5.892201 5.311071 4.373047 2.813283 19 C 5.837616 4.978857 4.516245 3.893485 2.433466 20 C 4.888980 3.912942 3.184986 2.686305 1.470031 21 C 5.479268 4.794440 2.598793 1.469544 1.584042 22 C 6.612156 6.178155 3.885783 2.621241 2.680532 23 C 8.507218 8.408627 6.088452 4.794684 4.887631 24 C 8.798055 8.382193 6.045979 4.836342 4.719536 25 C 10.197217 9.653526 7.328630 6.190762 5.947865 26 C 11.284957 10.870362 8.493530 7.334541 7.187530 27 C 12.576115 12.063385 9.702480 8.585475 8.354992 28 C 12.883697 12.173556 9.895940 8.853013 8.476678 29 C 11.951619 11.107627 8.922941 7.939285 7.462664 30 C 10.587684 9.804354 7.595597 6.570094 6.132467 31 C 14.279851 13.510294 11.257029 10.248046 9.831891 32 H 1.080203 3.136216 4.463174 4.873809 5.430825 33 H 3.150208 1.079563 2.876744 4.063642 4.431568 34 H 5.116936 5.456672 4.160552 2.759514 2.219742 35 H 7.420900 6.942978 6.348359 5.372671 3.805410 36 H 5.952779 4.892964 2.757006 2.178426 2.211830 37 H 9.280727 9.332503 7.031597 5.735942 5.864772 38 H 11.217750 10.982138 8.579956 7.388740 7.383733 39 H 13.428851 12.998979 10.608292 9.477519 9.304199 40 H 12.375976 11.388659 9.316563 8.419476 7.843617 41 H 9.910725 8.999240 6.899692 5.948120 5.403804 42 H 4.145440 2.666268 1.086398 2.176399 2.905381 43 H 3.904060 3.175190 1.093001 2.120648 3.560888 16 17 18 19 20 16 C 0.000000 17 C 1.346399 0.000000 18 C 2.412866 1.449183 0.000000 19 C 2.772654 2.381075 1.350117 0.000000 20 C 2.440517 2.730526 2.350615 1.335755 0.000000 21 C 2.639628 3.732617 4.054888 3.638282 2.644945 22 C 3.100817 4.135049 4.640638 4.577992 3.861021 23 C 4.748712 5.590547 6.309161 6.614984 6.126464 24 C 4.819446 5.536563 5.946628 6.131947 5.729627 25 C 6.056326 6.587554 6.803221 7.013478 6.773124 26 C 7.171268 7.702897 8.028483 8.334862 8.100398 27 C 8.360215 8.780046 8.970093 9.279193 9.146584 28 C 8.592784 8.894634 8.856742 9.087428 9.061590 29 C 7.696673 7.958013 7.771247 7.899637 7.904252 30 C 6.388280 6.754516 6.668374 6.773106 6.673061 31 C 9.949599 10.175215 10.051700 10.286526 10.334621 32 H 5.578492 6.238007 6.942804 6.575175 5.731858 33 H 5.522811 6.137535 6.035461 4.945706 3.930622 34 H 1.082034 2.111733 3.398041 3.854522 3.429475 35 H 3.307181 2.186105 1.088457 2.159849 3.326936 36 H 3.478973 4.385718 4.370513 3.695247 2.711674 37 H 5.577223 6.363934 7.170092 7.581703 7.136637 38 H 7.269939 7.892111 8.399000 8.758011 8.443324 39 H 9.244592 9.674350 9.935623 10.295119 10.154442 40 H 8.157202 8.315633 7.942203 7.995417 8.094839 41 H 5.797293 6.124616 5.883877 5.863751 5.783339 42 H 4.304752 5.247014 5.269380 4.266094 2.962126 43 H 4.680917 5.880297 6.294737 5.549959 4.219310 21 22 23 24 25 21 C 0.000000 22 C 1.477153 0.000000 23 C 3.889247 2.423875 0.000000 24 C 3.612191 2.217251 1.367359 0.000000 25 C 4.863769 3.588606 2.539930 1.475897 0.000000 26 C 6.093501 4.721504 3.029758 2.508581 1.400429 27 C 7.278760 5.973957 4.411035 3.779784 2.421913 28 C 7.450189 6.309385 5.210519 4.270784 2.795020 29 C 6.490090 5.520761 4.950572 3.765075 2.421810 30 C 5.130561 4.135885 3.768304 2.485931 1.399889 31 C 8.828364 7.727489 6.621909 5.706215 4.230465 32 H 6.304974 7.325804 9.050347 9.461564 10.889514 33 H 5.010977 6.462662 8.797740 8.609902 9.786111 34 H 2.962570 3.079917 4.316050 4.690200 6.019571 35 H 4.885565 5.277317 6.696184 6.245443 6.910510 36 H 1.085143 2.128388 4.478822 3.909776 4.946437 37 H 4.932024 3.482960 1.080076 2.210875 2.943507 38 H 6.288645 4.841022 2.738703 2.738053 2.162304 39 H 8.220196 6.865901 5.072833 4.653786 3.404691 40 H 6.950823 6.156487 5.889953 4.632647 3.404650 41 H 4.480476 3.741650 4.033844 2.677736 2.146991 42 H 2.758373 4.154021 6.488019 6.216869 7.367267 43 H 3.076814 4.111412 6.090109 6.144401 7.429983 26 27 28 29 30 26 C 0.000000 27 C 1.385499 0.000000 28 C 2.408199 1.399635 0.000000 29 C 2.787589 2.425000 1.399015 0.000000 30 C 2.412719 2.787793 2.408279 1.386057 0.000000 31 C 3.720289 2.454083 1.435446 2.454698 3.721193 32 H 11.919409 13.236859 13.612968 12.730836 11.357114 33 H 11.056834 12.181254 12.176296 11.041169 9.793305 34 H 6.990271 8.252218 8.658517 7.906387 6.579302 35 H 8.089258 8.909496 8.703694 7.628006 6.657882 36 H 6.250214 7.318794 7.318940 6.247380 4.960154 37 H 2.923913 4.254136 5.283871 5.303712 4.304043 38 H 1.084356 2.131402 3.384877 3.871783 3.401476 39 H 2.147077 1.083965 2.156788 3.406798 3.871741 40 H 3.871655 3.406926 2.156191 1.084074 2.147689 41 H 3.391951 3.871096 3.392890 2.145205 1.083341 42 H 8.609913 9.730010 9.774202 8.704819 7.438264 43 H 8.498966 9.723557 10.003565 9.119283 7.804263 31 32 33 34 35 31 C 0.000000 32 H 15.022072 0.000000 33 H 13.465053 4.165620 0.000000 34 H 10.046717 5.512298 6.079422 0.000000 35 H 9.808826 7.970349 7.032306 4.190594 0.000000 36 H 8.636649 6.876035 4.876312 3.972015 5.134117 37 H 6.623882 9.745227 9.775796 5.018210 7.497425 38 H 4.583468 11.782913 11.262617 6.929048 8.530658 39 H 2.674934 14.052411 13.153500 9.056184 9.862456 40 H 2.676019 13.196875 11.227952 8.489932 7.722072 41 H 4.597152 10.724835 8.921425 6.142402 5.904679 42 H 11.081827 5.194617 2.573166 4.781402 6.252563 43 H 11.366324 4.810910 3.530146 4.758659 7.315560 36 37 38 39 40 36 H 0.000000 37 H 5.551285 0.000000 38 H 6.588962 2.281060 0.000000 39 H 8.308911 4.708382 2.454777 0.000000 40 H 6.577724 6.321368 4.955819 4.301701 0.000000 41 H 4.180349 4.774919 4.295211 4.955047 2.476677 42 H 2.493519 7.494858 8.824150 10.685844 8.982392 43 H 3.218103 6.969083 8.504735 10.575870 9.574917 41 42 43 41 H 0.000000 42 H 6.643191 0.000000 43 H 7.203977 1.776959 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3249903 0.0642609 0.0618947 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.0075368418 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2862.9734157879 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ 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-94797.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= 36561243. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1622. Iteration 1 A*A^-1 deviation from orthogonality is 2.28D-15 for 1226 241. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 366. Iteration 1 A^-1*A deviation from orthogonality is 2.60D-15 for 2361 1843. Error on total polarization charges = 0.00838 SCF Done: E(RwB97XD) = -1754.31092692 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 0.000001720 -0.000000330 0.000000155 2 9 -0.000000187 -0.000002454 -0.000000166 3 9 -0.000001443 0.000001076 0.000000008 4 8 0.000001508 0.000000584 0.000000183 5 1 0.000001626 0.000000576 0.000000133 6 7 0.000000310 0.000001842 0.000000095 7 7 0.000001442 0.000001267 0.000000146 8 7 0.000000366 0.000001829 0.000000149 9 7 -0.000000080 -0.000000011 -0.000000134 10 7 -0.000001715 -0.000001400 -0.000000276 11 6 0.000001068 0.000001407 0.000000219 12 6 0.000000107 0.000001899 0.000000146 13 6 0.000000323 0.000001869 0.000000175 14 6 0.000000331 0.000000644 0.000000126 15 6 -0.000000066 0.000000410 0.000000107 16 6 0.000000047 -0.000000850 -0.000000078 17 6 -0.000000431 -0.000001619 -0.000000102 18 6 -0.000001384 -0.000001331 -0.000000239 19 6 -0.000001667 -0.000000623 -0.000000135 20 6 -0.000001273 0.000000301 -0.000000223 21 6 0.000000173 0.000000607 -0.000000015 22 6 0.000000416 0.000000193 0.000000080 23 6 0.000001405 -0.000000626 0.000000040 24 6 0.000000493 -0.000000477 0.000000039 25 6 0.000000061 -0.000000612 -0.000000030 26 6 0.000000600 -0.000000937 -0.000000048 27 6 0.000000152 -0.000001094 -0.000000040 28 6 -0.000000880 -0.000001094 -0.000000193 29 6 -0.000001375 -0.000000729 -0.000000134 30 6 -0.000000907 -0.000000604 -0.000000116 31 6 -0.000001104 -0.000001237 -0.000000036 32 1 0.000001609 0.000001086 0.000000172 33 1 -0.000000672 0.000002445 0.000000100 34 1 0.000000830 -0.000001075 0.000000007 35 1 -0.000001953 -0.000001922 -0.000000232 36 1 -0.000000498 0.000001052 0.000000047 37 1 0.000001904 -0.000001062 0.000000098 38 1 0.000001351 -0.000001102 0.000000042 39 1 0.000000574 -0.000001418 -0.000000035 40 1 -0.000002119 -0.000000607 -0.000000205 41 1 -0.000001320 -0.000000265 -0.000000136 42 1 -0.000000299 0.000002123 0.000000100 43 1 0.000000956 0.000002270 0.000000207 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002454 RMS 0.000000966 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000191 RMS 0.000000046 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= 1.73D-11 DEPred=-1.86D-11 R=-9.30D-01 Trust test=-9.30D-01 RLast= 1.12D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 0 -1 0 0 -1 -1 0 0 0 -1 0 -1 0 -1 -1 ITU= 0 0 0 -1 -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 0 0 0 -1 -1 -1 ITU= 0 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 ITU= -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 0 Eigenvalues --- 0.00221 0.00268 0.00364 0.00982 0.01164 Eigenvalues --- 0.01276 0.01558 0.01590 0.01688 0.01818 Eigenvalues --- 0.01867 0.01975 0.01990 0.02057 0.02102 Eigenvalues --- 0.02117 0.02144 0.02158 0.02165 0.02198 Eigenvalues --- 0.02212 0.02226 0.02257 0.02274 0.02391 Eigenvalues --- 0.02466 0.02530 0.02553 0.02601 0.02808 Eigenvalues --- 0.03241 0.03550 0.05079 0.05411 0.05500 Eigenvalues --- 0.05827 0.06322 0.06630 0.07126 0.07309 Eigenvalues --- 0.07927 0.08263 0.09242 0.10426 0.12347 Eigenvalues --- 0.13162 0.15153 0.15855 0.15914 0.15969 Eigenvalues --- 0.15994 0.16002 0.16010 0.16038 0.16131 Eigenvalues --- 0.16734 0.17801 0.19288 0.20636 0.20838 Eigenvalues --- 0.22017 0.22683 0.22863 0.22987 0.23846 Eigenvalues --- 0.24036 0.24290 0.24661 0.24779 0.25018 Eigenvalues --- 0.25125 0.25535 0.25858 0.26033 0.28261 Eigenvalues --- 0.29539 0.30095 0.30459 0.30981 0.32474 Eigenvalues --- 0.33237 0.34041 0.34414 0.34843 0.35014 Eigenvalues --- 0.35158 0.35204 0.35291 0.35391 0.35418 Eigenvalues --- 0.35447 0.35474 0.35625 0.35705 0.35792 Eigenvalues --- 0.36005 0.36223 0.36906 0.40672 0.42211 Eigenvalues --- 0.42425 0.42616 0.44231 0.45842 0.46643 Eigenvalues --- 0.46832 0.47933 0.48364 0.49100 0.50498 Eigenvalues --- 0.51287 0.51421 0.52036 0.52742 0.53523 Eigenvalues --- 0.55032 0.56215 0.56862 0.58200 0.61259 Eigenvalues --- 0.64732 0.68179 1.28582 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 213 212 211 210 209 208 207 206 205 204 RFO step: Lambda=-4.22982155D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.21486838D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004490 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29304 -0.00000 0.00000 0.00000 0.00000 3.29304 R2 3.24018 -0.00000 0.00000 0.00000 0.00000 3.24018 R3 2.53678 0.00000 0.00000 0.00000 0.00000 2.53678 R4 2.55221 -0.00000 0.00000 -0.00000 -0.00000 2.55221 R5 1.84800 0.00000 0.00000 0.00000 0.00000 1.84800 R6 2.60080 0.00000 0.00000 -0.00000 -0.00000 2.60080 R7 2.55997 -0.00000 0.00000 0.00000 0.00000 2.55997 R8 2.49910 0.00000 0.00000 0.00000 0.00000 2.49910 R9 2.55995 -0.00000 0.00000 -0.00000 -0.00000 2.55995 R10 2.49648 -0.00000 0.00000 -0.00000 -0.00000 2.49648 R11 2.53354 -0.00000 0.00000 -0.00000 -0.00000 2.53354 R12 2.74557 0.00000 0.00000 0.00000 0.00000 2.74557 R13 2.45942 -0.00000 0.00000 -0.00000 -0.00000 2.45942 R14 2.60205 0.00000 0.00000 0.00000 0.00000 2.60205 R15 2.19169 -0.00000 0.00000 -0.00000 -0.00000 2.19169 R16 2.04129 0.00000 0.00000 0.00000 0.00000 2.04129 R17 2.04008 0.00000 0.00000 0.00000 0.00000 2.04008 R18 2.86815 0.00000 0.00000 0.00000 0.00000 2.86815 R19 2.05299 0.00000 0.00000 0.00000 0.00000 2.05300 R20 2.06547 0.00000 0.00000 0.00000 0.00000 2.06547 R21 2.96816 0.00000 0.00000 0.00000 0.00000 2.96816 R22 2.77703 -0.00000 0.00000 -0.00000 -0.00000 2.77703 R23 2.79643 0.00000 0.00000 0.00000 0.00000 2.79643 R24 2.77796 0.00000 0.00000 0.00000 0.00000 2.77796 R25 2.99341 -0.00000 0.00000 -0.00000 -0.00000 2.99340 R26 2.54433 -0.00000 0.00000 -0.00000 -0.00000 2.54433 R27 2.04475 0.00000 0.00000 0.00000 0.00000 2.04475 R28 2.73856 0.00000 0.00000 0.00000 0.00000 2.73856 R29 2.55135 -0.00000 0.00000 -0.00000 -0.00000 2.55135 R30 2.05689 0.00000 0.00000 0.00000 0.00000 2.05689 R31 2.52421 -0.00000 0.00000 -0.00000 -0.00000 2.52421 R32 2.79141 -0.00000 0.00000 0.00000 0.00000 2.79142 R33 2.05062 -0.00000 0.00000 0.00000 0.00000 2.05062 R34 2.58393 -0.00000 0.00000 -0.00000 -0.00000 2.58393 R35 2.04105 0.00000 0.00000 0.00000 0.00000 2.04105 R36 2.78904 -0.00000 0.00000 -0.00000 -0.00000 2.78904 R37 2.64643 -0.00000 0.00000 -0.00000 -0.00000 2.64643 R38 2.64541 -0.00000 0.00000 -0.00000 -0.00000 2.64541 R39 2.61821 0.00000 0.00000 0.00000 0.00000 2.61821 R40 2.04914 0.00000 0.00000 0.00000 0.00000 2.04914 R41 2.64493 -0.00000 0.00000 -0.00000 -0.00000 2.64493 R42 2.04840 0.00000 0.00000 0.00000 0.00000 2.04840 R43 2.64376 -0.00000 0.00000 -0.00000 -0.00000 2.64376 R44 2.71260 0.00000 0.00000 0.00000 0.00000 2.71260 R45 2.61927 0.00000 0.00000 0.00000 0.00000 2.61927 R46 2.04860 0.00000 0.00000 0.00000 0.00000 2.04860 R47 2.04722 0.00000 0.00000 0.00000 0.00000 2.04722 A1 1.55382 0.00000 0.00000 -0.00000 -0.00000 1.55382 A2 1.86579 0.00000 0.00000 0.00000 0.00000 1.86579 A3 1.79398 -0.00000 0.00000 -0.00000 -0.00000 1.79398 A4 1.79334 0.00000 0.00000 0.00000 0.00000 1.79334 A5 1.90975 -0.00000 0.00000 -0.00000 -0.00000 1.90975 A6 2.09552 0.00000 0.00000 0.00000 0.00000 2.09552 A7 2.27767 -0.00000 0.00000 -0.00000 -0.00000 2.27767 A8 1.94989 -0.00000 0.00000 -0.00000 -0.00000 1.94989 A9 2.00092 0.00000 0.00000 0.00000 0.00000 2.00092 A10 2.15845 -0.00000 0.00000 -0.00000 -0.00000 2.15845 A11 2.12382 0.00000 0.00000 0.00000 0.00000 2.12382 A12 1.92676 0.00000 0.00000 0.00000 0.00000 1.92676 A13 2.21229 -0.00000 0.00000 -0.00000 -0.00000 2.21229 A14 2.14413 -0.00000 0.00000 -0.00000 -0.00000 2.14413 A15 1.92572 0.00000 0.00000 0.00000 0.00000 1.92572 A16 1.88882 -0.00000 0.00000 -0.00000 -0.00000 1.88882 A17 1.90501 -0.00000 0.00000 -0.00000 -0.00000 1.90501 A18 1.96050 0.00000 0.00000 -0.00000 -0.00000 1.96050 A19 1.87661 -0.00000 0.00000 0.00000 0.00000 1.87661 A20 1.90664 0.00000 0.00000 -0.00000 -0.00000 1.90664 A21 1.97503 -0.00000 0.00000 0.00000 0.00000 1.97503 A22 2.00789 0.00000 0.00000 0.00000 0.00000 2.00789 A23 2.00664 0.00000 0.00000 0.00000 0.00000 2.00664 A24 2.11579 -0.00000 0.00000 -0.00000 -0.00000 2.11579 A25 2.11004 -0.00000 0.00000 -0.00000 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0.00000 -0.00000 -0.00000 2.19272 A45 2.02819 0.00000 0.00000 0.00000 0.00000 2.02819 A46 2.13288 0.00000 0.00000 -0.00001 -0.00001 2.13288 A47 1.92906 -0.00000 0.00000 0.00000 0.00000 1.92906 A48 1.94456 0.00000 0.00000 0.00000 0.00000 1.94456 A49 1.99223 0.00000 0.00000 0.00000 0.00000 1.99223 A50 2.19576 -0.00000 0.00000 -0.00000 -0.00000 2.19576 A51 2.09509 0.00000 0.00000 0.00000 0.00000 2.09509 A52 1.93201 -0.00000 0.00000 0.00000 0.00000 1.93201 A53 2.10273 0.00000 0.00000 0.00000 0.00000 2.10273 A54 2.24839 0.00000 0.00000 -0.00000 -0.00000 2.24839 A55 1.99678 -0.00000 0.00000 0.00000 0.00000 1.99678 A56 2.07776 0.00000 0.00000 0.00000 0.00000 2.07776 A57 2.20861 -0.00000 0.00000 -0.00000 -0.00000 2.20861 A58 2.11876 -0.00000 0.00000 -0.00000 -0.00000 2.11876 A59 2.08764 0.00000 0.00000 0.00000 0.00000 2.08765 A60 2.07678 -0.00000 0.00000 0.00000 0.00000 2.07678 A61 2.10771 0.00000 0.00000 -0.00000 -0.00000 2.10771 A62 2.10200 -0.00000 0.00000 -0.00000 -0.00000 2.10200 A63 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0.00000 0.00001 0.00001 2.44868 D42 -0.10132 -0.00000 0.00000 0.00001 0.00001 -0.10130 D43 0.07858 0.00000 0.00000 -0.00001 -0.00001 0.07858 D44 2.67211 0.00000 0.00000 -0.00000 -0.00000 2.67211 D45 -2.39380 0.00000 0.00000 -0.00001 -0.00001 -2.39380 D46 0.19973 0.00000 0.00000 -0.00000 -0.00000 0.19973 D47 -2.89633 -0.00000 0.00000 0.00000 0.00000 -2.89632 D48 0.26216 -0.00000 0.00000 0.00000 0.00000 0.26216 D49 -0.27479 -0.00000 0.00000 -0.00000 -0.00000 -0.27479 D50 2.88369 0.00000 0.00000 0.00000 0.00000 2.88370 D51 2.28131 0.00000 0.00000 0.00000 0.00000 2.28131 D52 -0.84339 0.00000 0.00000 0.00001 0.00001 -0.84339 D53 0.05889 -0.00000 0.00000 -0.00000 -0.00000 0.05888 D54 3.08812 -0.00000 0.00000 -0.00000 -0.00000 3.08811 D55 -2.51433 -0.00000 0.00000 0.00000 0.00000 -2.51433 D56 0.51490 0.00000 0.00000 -0.00000 -0.00000 0.51490 D57 1.21944 0.00000 0.00000 0.00000 0.00000 1.21944 D58 -2.03452 0.00000 0.00000 -0.00000 -0.00000 -2.03452 D59 -0.22433 0.00000 0.00000 0.00000 0.00000 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0.00000 0.00000 0.00004 0.00004 -1.89426 D79 -2.68469 0.00000 0.00000 0.00005 0.00005 -2.68464 D80 0.44098 0.00000 0.00000 0.00004 0.00004 0.44102 D81 0.00826 -0.00000 0.00000 -0.00000 -0.00000 0.00826 D82 3.13970 -0.00000 0.00000 -0.00000 -0.00000 3.13970 D83 -3.12139 0.00000 0.00000 0.00000 0.00000 -3.12139 D84 0.01005 0.00000 0.00000 0.00000 0.00000 0.01005 D85 -2.95313 0.00000 0.00000 0.00002 0.00002 -2.95311 D86 0.18892 0.00000 0.00000 0.00002 0.00002 0.18894 D87 0.19903 0.00000 0.00000 0.00002 0.00002 0.19905 D88 -2.94210 0.00000 0.00000 0.00002 0.00002 -2.94207 D89 -3.13229 0.00000 0.00000 0.00000 0.00000 -3.13229 D90 0.02182 0.00000 0.00000 0.00000 0.00000 0.02182 D91 0.00884 -0.00000 0.00000 0.00000 0.00000 0.00884 D92 -3.12024 0.00000 0.00000 0.00000 0.00000 -3.12023 D93 3.13425 -0.00000 0.00000 -0.00000 -0.00000 3.13425 D94 -0.00632 0.00000 0.00000 -0.00000 -0.00000 -0.00632 D95 -0.00689 -0.00000 0.00000 -0.00000 -0.00000 -0.00689 D96 3.13573 0.00000 0.00000 -0.00000 -0.00000 3.13573 D97 -0.00478 0.00000 0.00000 -0.00000 -0.00000 -0.00478 D98 -3.14010 0.00000 0.00000 0.00000 0.00000 -3.14010 D99 3.12451 -0.00000 0.00000 -0.00000 -0.00000 3.12451 D100 -0.01082 -0.00000 0.00000 -0.00000 -0.00000 -0.01082 D101 -0.00135 -0.00000 0.00000 -0.00000 -0.00000 -0.00135 D102 -3.13954 -0.00000 0.00000 -0.00000 -0.00000 -3.13954 D103 3.13399 -0.00000 0.00000 -0.00000 -0.00000 3.13399 D104 -0.00420 -0.00000 0.00000 -0.00000 -0.00000 -0.00420 D105 0.00328 -0.00000 0.00000 0.00000 0.00000 0.00328 D106 -3.14003 -0.00000 0.00000 0.00000 0.00000 -3.14003 D107 3.14146 -0.00000 0.00000 -0.00000 -0.00000 3.14146 D108 -0.00185 -0.00000 0.00000 -0.00000 -0.00000 -0.00185 D109 0.00090 0.00000 0.00000 0.00000 0.00000 0.00090 D110 3.14146 -0.00000 0.00000 0.00000 0.00000 3.14146 D111 -3.13897 0.00000 0.00000 0.00000 0.00000 -3.13897 D112 0.00159 -0.00000 0.00000 0.00000 0.00000 0.00159 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000215 0.000006 NO RMS Displacement 0.000045 0.000004 NO Predicted change in Energy=-2.188911D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.698651 5.255607 7.297038 2 9 0 -1.098347 8.020876 3.889250 3 9 0 3.916399 9.708276 4.006343 4 8 0 3.114785 5.639113 4.848441 5 1 0 3.293420 5.419490 3.912397 6 7 0 5.245564 7.458531 0.932349 7 7 0 4.379161 6.034005 2.446607 8 7 0 4.970318 7.082084 3.068853 9 7 0 2.057549 7.509880 8.469822 10 7 0 -0.507720 9.397700 15.390473 11 6 0 4.568124 6.309408 1.168444 12 6 0 5.475831 7.918190 2.150794 13 6 0 4.955345 7.170358 4.518986 14 6 0 3.553389 6.928329 5.047694 15 6 0 2.441481 8.032683 4.942339 16 6 0 1.081357 7.560696 4.600108 17 6 0 0.136002 8.437687 4.212833 18 6 0 0.376380 9.857406 4.376379 19 6 0 1.664961 10.258638 4.339098 20 6 0 2.680461 9.398548 4.454186 21 6 0 3.101086 7.551026 6.299584 22 6 0 2.320469 6.882257 7.360417 23 6 0 1.044229 5.475807 8.866497 24 6 0 1.333878 6.725482 9.339876 25 6 0 0.939465 7.282817 10.648344 26 6 0 0.403384 6.470795 11.655538 27 6 0 0.027330 7.009768 12.875251 28 6 0 0.189742 8.380490 13.107036 29 6 0 0.730869 9.201246 12.111655 30 6 0 1.101381 8.651351 10.894491 31 6 0 -0.195982 8.943287 14.369962 32 1 0 4.204407 5.657432 0.387755 33 1 0 5.989664 8.831473 2.410305 34 1 0 0.851256 6.506416 4.679759 35 1 0 -0.454233 10.488465 4.687160 36 1 0 3.741227 8.326380 6.707728 37 1 0 0.481652 4.685464 9.341291 38 1 0 0.286147 5.404484 11.497226 39 1 0 -0.385537 6.374026 13.650075 40 1 0 0.857254 10.262455 12.293530 41 1 0 1.520980 9.280573 10.118834 42 1 0 5.341386 8.145040 4.803990 43 1 0 5.601835 6.391958 4.932260 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.204126 0.000000 3 F 5.964339 5.292325 0.000000 4 O 2.854495 4.933896 4.231997 0.000000 5 H 3.745122 5.104446 4.334815 0.977917 0.000000 6 N 7.612013 7.021731 4.034536 4.815213 4.104783 7 N 5.596224 6.002664 4.018357 2.742880 1.924839 8 N 5.649546 6.195408 2.981027 2.948236 2.507543 9 N 2.566316 5.585914 5.311394 4.210928 5.164032 10 N 9.355678 11.598389 12.217516 11.763672 12.728749 11 C 6.848652 6.514660 4.475570 4.012962 3.153744 12 C 6.916665 6.800925 3.013187 4.248061 3.756283 13 C 4.689339 6.145497 2.789846 2.416797 2.489073 14 C 3.361190 4.916737 2.990702 1.376282 1.906063 15 C 3.715987 3.693172 2.420554 2.488239 2.935194 16 C 3.601100 2.338417 3.605845 2.808733 3.154510 17 C 4.698917 1.342407 3.993549 4.136322 4.378249 18 C 5.608494 2.405194 3.562429 5.051307 5.330995 19 C 5.812130 3.584105 2.341495 4.868411 5.123603 20 C 5.119543 4.061591 1.350569 3.804921 4.062285 21 C 2.868918 4.864741 3.252294 2.400295 3.206103 22 C 1.742603 5.003375 4.667246 2.913137 3.869775 23 C 1.714631 5.986736 7.055795 4.523124 5.441060 24 C 2.542986 6.107626 6.634233 4.952254 5.916329 25 C 3.989637 7.098082 7.672103 6.408796 7.374692 26 C 4.706477 8.060595 9.018466 7.374278 8.331494 27 C 6.081682 9.112503 10.053076 8.708660 9.671044 28 C 6.767406 9.314294 9.923387 9.180165 10.146020 29 C 6.299620 8.505719 8.723575 8.433631 9.385957 30 C 4.982918 7.369512 7.515850 7.048553 7.999975 31 C 8.198468 10.559850 11.175933 10.608398 11.573838 32 H 7.360603 6.779789 5.439344 4.591877 3.648235 33 H 7.421574 7.285893 2.759447 4.939695 4.600830 34 H 3.022044 2.592190 4.483358 2.429863 2.781082 35 H 6.231306 2.672179 4.491618 6.023298 6.351352 36 H 3.734842 5.608799 3.039375 3.327278 4.057636 37 H 2.446451 6.583778 8.092453 5.294199 6.157737 38 H 4.433837 8.163555 9.370948 7.229287 8.159261 39 H 6.779069 9.924411 11.073637 9.500585 10.453145 40 H 7.123301 8.915210 8.851155 9.049922 9.981614 41 H 4.918785 6.874258 6.579020 6.601324 7.521260 42 H 5.275759 6.505562 2.260649 3.352521 3.523880 43 H 4.703011 6.973786 3.833534 2.599849 2.704551 6 7 8 9 10 6 N 0.000000 7 N 2.252311 0.000000 8 N 2.186807 1.354668 0.000000 9 N 8.184105 6.621722 6.151235 0.000000 10 N 15.681136 14.238670 13.681860 7.618392 0.000000 11 C 1.354677 1.321081 2.090537 7.813721 15.413236 12 C 1.322467 2.200077 1.340690 7.195935 14.604141 13 C 3.609881 2.432702 1.452894 4.911374 12.369130 14 C 4.481143 2.871823 2.438676 3.779775 11.382596 15 C 4.926719 3.738716 3.287645 3.586623 10.941873 16 C 5.550091 4.224200 4.206879 3.991268 11.060368 17 C 6.150443 5.186679 5.149463 4.761840 11.237243 18 C 6.428445 5.862139 5.524157 5.009339 11.059079 19 C 5.680428 5.366184 4.757038 4.977215 11.295780 20 C 4.769356 4.270375 3.539577 4.481118 11.391527 21 C 5.780532 4.333619 3.761855 2.408442 9.953791 22 C 7.085784 5.394744 5.047687 1.301467 8.877383 23 C 9.194190 7.255918 7.183799 2.306864 7.768659 24 C 9.301891 7.567632 7.257864 1.376944 6.866000 25 C 10.628920 8.981065 8.587011 2.459193 5.390256 26 C 11.807164 10.040020 9.744830 3.736944 4.831834 27 C 13.040870 11.342274 10.981976 4.876445 3.509251 28 C 13.214930 11.691962 11.193966 5.074488 2.595237 29 C 12.181807 10.805305 10.209606 4.228918 3.510462 30 C 10.855476 9.431918 8.869717 2.845388 4.833229 31 C 14.573413 13.098177 12.564625 6.476474 1.159791 32 H 2.150476 2.100290 3.131220 8.565067 16.164013 33 H 2.150119 3.228136 2.129111 7.343424 14.526575 34 H 5.853166 4.201935 4.460167 4.102031 11.177018 35 H 7.467717 6.944350 6.606672 5.430428 10.758882 36 H 6.030854 4.880480 4.037369 2.570295 9.725808 37 H 10.054605 8.034041 8.076843 3.349663 7.731535 38 H 11.850382 9.953027 9.787403 4.090933 5.633239 39 H 13.950843 12.179313 11.880605 5.838995 3.490920 40 H 12.497828 11.280315 10.588991 4.861905 3.493138 41 H 10.078882 8.807523 8.150675 2.478406 5.649737 42 H 3.933203 3.307506 2.068397 4.962392 12.159558 43 H 4.154973 2.793122 2.085035 5.130892 12.479398 11 12 13 14 15 11 C 0.000000 12 C 2.092157 0.000000 13 C 3.480992 2.537418 0.000000 14 C 4.057256 3.614919 1.517758 0.000000 15 C 4.662035 4.124695 2.691160 1.570681 0.000000 16 C 5.049711 5.043643 3.894448 2.590592 1.479808 17 C 5.782870 5.747665 4.992586 3.828014 2.451823 18 C 6.360020 5.892214 5.311072 4.373048 2.813284 19 C 5.837621 4.978866 4.516244 3.893486 2.433466 20 C 4.888983 3.912949 3.184985 2.686306 1.470031 21 C 5.479271 4.794442 2.598791 1.469543 1.584041 22 C 6.612158 6.178158 3.885782 2.621240 2.680527 23 C 8.507217 8.408626 6.088447 4.794680 4.887632 24 C 8.798055 8.382197 6.045984 4.836342 4.719523 25 C 10.197215 9.653532 7.328641 6.190763 5.947844 26 C 11.284957 10.870365 8.493533 7.334540 7.187516 27 C 12.576114 12.063390 9.702489 8.585475 8.354974 28 C 12.883695 12.173566 9.895959 8.853016 8.476649 29 C 11.951616 11.107639 8.922966 7.939290 7.462629 30 C 10.587681 9.804365 7.595620 6.570098 6.132433 31 C 14.279849 13.510305 11.257050 10.248049 9.831861 32 H 1.080203 3.136216 4.463174 4.873811 5.430834 33 H 3.150208 1.079563 2.876743 4.063645 4.431575 34 H 5.116957 5.456690 4.160554 2.759513 2.219742 35 H 7.420913 6.942991 6.348358 5.372671 3.805409 36 H 5.952781 4.892966 2.757002 2.178426 2.211831 37 H 9.280726 9.332502 7.031590 5.735938 5.864775 38 H 11.217751 10.982136 8.579950 7.388736 7.383728 39 H 13.428851 12.998982 10.608296 9.477518 9.304184 40 H 12.375972 11.388675 9.316596 8.419482 7.843575 41 H 9.910720 8.999254 6.899722 5.948125 5.403762 42 H 4.145440 2.666268 1.086398 2.176399 2.905377 43 H 3.904060 3.175187 1.093001 2.120648 3.560887 16 17 18 19 20 16 C 0.000000 17 C 1.346399 0.000000 18 C 2.412866 1.449183 0.000000 19 C 2.772654 2.381075 1.350117 0.000000 20 C 2.440518 2.730526 2.350615 1.335754 0.000000 21 C 2.639624 3.732615 4.054889 3.638285 2.644949 22 C 3.100804 4.135039 4.640633 4.577992 3.861023 23 C 4.748707 5.590545 6.309167 6.614992 6.126471 24 C 4.819415 5.536526 5.946600 6.131932 5.729619 25 C 6.056279 6.587494 6.803170 7.013447 6.773108 26 C 7.171237 7.702858 8.028451 8.334844 8.100388 27 C 8.360173 8.779991 8.970045 9.279165 9.146569 28 C 8.592722 8.894549 8.856663 9.087379 9.061564 29 C 7.696596 7.957906 7.771145 7.899572 7.904219 30 C 6.388207 6.754418 6.668281 6.773047 6.673030 31 C 9.949533 10.175122 10.051612 10.286471 10.334592 32 H 5.578510 6.238025 6.942816 6.575180 5.731860 33 H 5.522824 6.137551 6.035473 4.945715 3.930629 34 H 1.082034 2.111733 3.398041 3.854521 3.429476 35 H 3.307181 2.186105 1.088457 2.159849 3.326936 36 H 3.478971 4.385719 4.370517 3.695255 2.711682 37 H 5.577224 6.363940 7.170106 7.581716 7.136646 38 H 7.269928 7.892100 8.398994 8.758009 8.443322 39 H 9.244559 9.674308 9.935587 10.295098 10.154430 40 H 8.157112 8.315506 7.942077 7.995336 8.094797 41 H 5.797204 6.124497 5.883760 5.863675 5.783299 42 H 4.304750 5.247012 5.269377 4.266090 2.962123 43 H 4.680918 5.880299 6.294737 5.549958 4.219309 21 22 23 24 25 21 C 0.000000 22 C 1.477153 0.000000 23 C 3.889247 2.423874 0.000000 24 C 3.612191 2.217251 1.367359 0.000000 25 C 4.863770 3.588605 2.539929 1.475897 0.000000 26 C 6.093500 4.721502 3.029758 2.508580 1.400429 27 C 7.278760 5.973956 4.411035 3.779784 2.421913 28 C 7.450191 6.309385 5.210518 4.270784 2.795020 29 C 6.490095 5.520762 4.950570 3.765075 2.421810 30 C 5.130566 4.135886 3.768302 2.485931 1.399889 31 C 8.828366 7.727490 6.621908 5.706215 4.230465 32 H 6.304977 7.325806 9.050347 9.461561 10.889510 33 H 5.010979 6.462665 8.797740 8.609907 9.786119 34 H 2.962562 3.079898 4.316036 4.690160 6.019517 35 H 4.885566 5.277312 6.696192 6.245411 6.910448 36 H 1.085143 2.128390 4.478822 3.909783 4.946448 37 H 4.932024 3.482960 1.080076 2.210874 2.943505 38 H 6.288641 4.841019 2.738705 2.738052 2.162304 39 H 8.220194 6.865899 5.072834 4.653786 3.404691 40 H 6.950829 6.156488 5.889950 4.632647 3.404650 41 H 4.480484 3.741653 4.033842 2.677736 2.146991 42 H 2.758369 4.154020 6.488015 6.216875 7.367281 43 H 3.076810 4.111411 6.090100 6.144410 7.430003 26 27 28 29 30 26 C 0.000000 27 C 1.385499 0.000000 28 C 2.408199 1.399635 0.000000 29 C 2.787589 2.425000 1.399015 0.000000 30 C 2.412719 2.787793 2.408279 1.386057 0.000000 31 C 3.720289 2.454083 1.435446 2.454699 3.721193 32 H 11.919408 13.236856 13.612961 12.730826 11.357105 33 H 11.056837 12.181261 12.176310 11.041189 9.793322 34 H 6.990233 8.252170 8.658450 7.906306 6.579225 35 H 8.089220 8.909438 8.703596 7.627878 6.657769 36 H 6.250217 7.318800 7.318956 6.247406 4.960179 37 H 2.923914 4.254136 5.283868 5.303708 4.304039 38 H 1.084356 2.131403 3.384877 3.871783 3.401476 39 H 2.147077 1.083965 2.156788 3.406798 3.871741 40 H 3.871655 3.406926 2.156191 1.084074 2.147689 41 H 3.391951 3.871096 3.392890 2.145205 1.083341 42 H 8.609917 9.730021 9.774224 8.704850 7.438293 43 H 8.498975 9.723575 10.003598 9.119327 7.804302 31 32 33 34 35 31 C 0.000000 32 H 15.022063 0.000000 33 H 13.465070 4.165620 0.000000 34 H 10.046645 5.512322 6.079436 0.000000 35 H 9.808717 7.970363 7.032318 4.190593 0.000000 36 H 8.636667 6.876036 4.876313 3.972009 5.134120 37 H 6.623879 9.745227 9.775794 5.018202 7.497443 38 H 4.583469 11.782915 11.262614 6.929029 8.530652 39 H 2.674934 14.052410 13.153504 9.056144 9.862413 40 H 2.676019 13.196862 11.227977 8.489839 7.721913 41 H 4.597153 10.724822 8.921448 6.142313 5.904536 42 H 11.081853 5.194617 2.573165 4.781401 6.252559 43 H 11.366361 4.810911 3.530142 4.758661 7.315559 36 37 38 39 40 36 H 0.000000 37 H 5.551284 0.000000 38 H 6.588956 2.281067 0.000000 39 H 8.308914 4.708384 2.454777 0.000000 40 H 6.577756 6.321363 4.955820 4.301701 0.000000 41 H 4.180385 4.774914 4.295211 4.955047 2.476678 42 H 2.493514 7.494851 8.824143 10.685849 8.982433 43 H 3.218095 6.969071 8.504729 10.575880 9.574972 41 42 43 41 H 0.000000 42 H 6.643230 0.000000 43 H 7.204027 1.776959 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3249917 0.0642612 0.0618947 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.0083688669 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2862.9742477975 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ 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-94797.chk" B after Tr= 0.000014 0.000001 0.000001 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36561243. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1784. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2683 636. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1784. Iteration 1 A^-1*A deviation from orthogonality is 2.61D-15 for 2506 1732. Error on total polarization charges = 0.00838 SCF Done: E(RwB97XD) = -1754.31092692 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 0.000001479 -0.000000280 0.000000056 2 9 -0.000000166 -0.000002421 -0.000000161 3 9 -0.000001239 0.000001050 -0.000000098 4 8 0.000001392 0.000000521 0.000000079 5 1 0.000001653 0.000000667 0.000000212 6 7 0.000000411 0.000001807 0.000000167 7 7 0.000001062 0.000001349 0.000000214 8 7 0.000000715 0.000001666 0.000000150 9 7 0.000000049 0.000000032 0.000000115 10 7 -0.000001524 -0.000001405 -0.000000137 11 6 0.000001208 0.000001321 0.000000138 12 6 -0.000000208 0.000002220 0.000000094 13 6 0.000000452 0.000001769 0.000000112 14 6 0.000000725 0.000001097 0.000000062 15 6 -0.000000361 -0.000000244 -0.000000159 16 6 0.000000183 -0.000000898 -0.000000001 17 6 -0.000000510 -0.000001507 -0.000000152 18 6 -0.000001567 -0.000001420 -0.000000165 19 6 -0.000001863 -0.000000335 -0.000000193 20 6 -0.000001053 0.000000131 0.000000099 21 6 -0.000000051 0.000000640 0.000000102 22 6 0.000000542 0.000000081 0.000000027 23 6 0.000001398 -0.000000737 0.000000089 24 6 0.000000493 -0.000000407 -0.000000017 25 6 0.000000048 -0.000000690 -0.000000045 26 6 0.000000549 -0.000001009 0.000000016 27 6 0.000000142 -0.000001229 -0.000000074 28 6 -0.000000745 -0.000000984 -0.000000052 29 6 -0.000001317 -0.000000706 -0.000000141 30 6 -0.000000904 -0.000000449 -0.000000087 31 6 -0.000001425 -0.000001260 -0.000000339 32 1 0.000001639 0.000001058 0.000000211 33 1 -0.000000675 0.000002397 0.000000092 34 1 0.000000872 -0.000000988 -0.000000007 35 1 -0.000001891 -0.000001974 -0.000000296 36 1 -0.000000513 0.000001123 0.000000009 37 1 0.000001940 -0.000001025 0.000000071 38 1 0.000001294 -0.000001018 0.000000036 39 1 0.000000543 -0.000001409 -0.000000058 40 1 -0.000002057 -0.000000639 -0.000000195 41 1 -0.000001305 -0.000000285 -0.000000099 42 1 -0.000000295 0.000002082 0.000000109 43 1 0.000000882 0.000002308 0.000000214 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002421 RMS 0.000000964 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 0.000000052 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= -3.64D-12 DEPred=-2.19D-11 R= 1.66D-01 Trust test= 1.66D-01 RLast= 1.23D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 0 -1 0 -1 0 0 -1 -1 0 0 0 -1 0 -1 0 -1 ITU= -1 0 0 0 -1 -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 0 0 0 -1 -1 ITU= -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 ITU= 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 Eigenvalues --- 0.00221 0.00268 0.00364 0.00982 0.01164 Eigenvalues --- 0.01276 0.01558 0.01590 0.01688 0.01818 Eigenvalues --- 0.01867 0.01975 0.01990 0.02057 0.02102 Eigenvalues --- 0.02117 0.02144 0.02158 0.02165 0.02198 Eigenvalues --- 0.02212 0.02226 0.02257 0.02274 0.02391 Eigenvalues --- 0.02466 0.02530 0.02553 0.02601 0.02808 Eigenvalues --- 0.03241 0.03550 0.05079 0.05411 0.05500 Eigenvalues --- 0.05827 0.06322 0.06630 0.07126 0.07309 Eigenvalues --- 0.07927 0.08263 0.09242 0.10426 0.12347 Eigenvalues --- 0.13162 0.15153 0.15855 0.15914 0.15969 Eigenvalues --- 0.15994 0.16002 0.16010 0.16038 0.16131 Eigenvalues --- 0.16734 0.17801 0.19288 0.20636 0.20838 Eigenvalues --- 0.22017 0.22683 0.22863 0.22987 0.23846 Eigenvalues --- 0.24036 0.24290 0.24661 0.24779 0.25018 Eigenvalues --- 0.25125 0.25535 0.25858 0.26033 0.28261 Eigenvalues --- 0.29539 0.30095 0.30459 0.30981 0.32474 Eigenvalues --- 0.33237 0.34041 0.34414 0.34843 0.35014 Eigenvalues --- 0.35158 0.35204 0.35291 0.35391 0.35418 Eigenvalues --- 0.35447 0.35474 0.35625 0.35705 0.35792 Eigenvalues --- 0.36005 0.36223 0.36906 0.40672 0.42211 Eigenvalues --- 0.42425 0.42616 0.44231 0.45842 0.46643 Eigenvalues --- 0.46832 0.47933 0.48364 0.49100 0.50498 Eigenvalues --- 0.51287 0.51421 0.52036 0.52742 0.53523 Eigenvalues --- 0.55032 0.56215 0.56862 0.58200 0.61259 Eigenvalues --- 0.64732 0.68179 1.28582 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 214 213 212 211 210 209 208 207 206 205 RFO step: Lambda=-5.36924094D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.21486853D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004756 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29304 0.00000 0.00000 -0.00000 -0.00000 3.29304 R2 3.24018 0.00000 0.00000 -0.00000 -0.00000 3.24018 R3 2.53678 -0.00000 0.00000 -0.00000 -0.00000 2.53678 R4 2.55221 0.00000 0.00000 -0.00000 -0.00000 2.55221 R5 1.84800 -0.00000 0.00000 -0.00000 -0.00000 1.84800 R6 2.60080 0.00000 0.00000 0.00000 0.00000 2.60080 R7 2.55997 0.00000 0.00000 0.00000 0.00000 2.55997 R8 2.49910 -0.00000 0.00000 -0.00000 -0.00000 2.49910 R9 2.55995 0.00000 0.00000 0.00000 0.00000 2.55995 R10 2.49648 0.00000 0.00000 0.00000 0.00000 2.49648 R11 2.53354 0.00000 0.00000 0.00000 0.00000 2.53354 R12 2.74557 -0.00000 0.00000 0.00000 0.00000 2.74557 R13 2.45942 0.00000 0.00000 0.00000 0.00000 2.45942 R14 2.60205 -0.00000 0.00000 -0.00000 -0.00000 2.60205 R15 2.19169 0.00000 0.00000 0.00000 0.00000 2.19169 R16 2.04129 -0.00000 0.00000 -0.00000 -0.00000 2.04129 R17 2.04008 -0.00000 0.00000 -0.00000 -0.00000 2.04008 R18 2.86815 -0.00000 0.00000 -0.00000 -0.00000 2.86815 R19 2.05300 -0.00000 0.00000 -0.00000 -0.00000 2.05299 R20 2.06547 -0.00000 0.00000 -0.00000 -0.00000 2.06547 R21 2.96816 -0.00000 0.00000 -0.00000 -0.00000 2.96816 R22 2.77703 0.00000 0.00000 0.00000 0.00000 2.77704 R23 2.79643 -0.00000 0.00000 -0.00000 -0.00000 2.79643 R24 2.77796 -0.00000 0.00000 -0.00000 -0.00000 2.77796 R25 2.99340 0.00000 0.00000 0.00000 0.00000 2.99341 R26 2.54433 0.00000 0.00000 0.00000 0.00000 2.54433 R27 2.04475 -0.00000 0.00000 -0.00000 -0.00000 2.04475 R28 2.73856 -0.00000 0.00000 -0.00000 -0.00000 2.73856 R29 2.55135 0.00000 0.00000 0.00000 0.00000 2.55135 R30 2.05689 -0.00000 0.00000 -0.00000 -0.00000 2.05689 R31 2.52421 0.00000 0.00000 0.00000 0.00000 2.52421 R32 2.79142 0.00000 0.00000 -0.00000 -0.00000 2.79141 R33 2.05062 0.00000 0.00000 -0.00000 -0.00000 2.05062 R34 2.58393 0.00000 0.00000 0.00000 0.00000 2.58393 R35 2.04105 -0.00000 0.00000 -0.00000 -0.00000 2.04105 R36 2.78904 0.00000 0.00000 0.00000 0.00000 2.78904 R37 2.64643 0.00000 0.00000 0.00000 0.00000 2.64643 R38 2.64541 0.00000 0.00000 0.00000 0.00000 2.64541 R39 2.61821 -0.00000 0.00000 -0.00000 -0.00000 2.61821 R40 2.04914 -0.00000 0.00000 -0.00000 -0.00000 2.04914 R41 2.64493 0.00000 0.00000 0.00000 0.00000 2.64493 R42 2.04840 -0.00000 0.00000 -0.00000 -0.00000 2.04840 R43 2.64376 -0.00000 0.00000 -0.00000 -0.00000 2.64376 R44 2.71260 -0.00000 0.00000 -0.00000 -0.00000 2.71260 R45 2.61927 -0.00000 0.00000 -0.00000 -0.00000 2.61927 R46 2.04860 -0.00000 0.00000 -0.00000 -0.00000 2.04860 R47 2.04722 -0.00000 0.00000 -0.00000 -0.00000 2.04722 A1 1.55382 -0.00000 0.00000 0.00000 0.00000 1.55382 A2 1.86579 -0.00000 0.00000 -0.00000 -0.00000 1.86579 A3 1.79398 0.00000 0.00000 0.00000 0.00000 1.79398 A4 1.79334 -0.00000 0.00000 -0.00000 -0.00000 1.79334 A5 1.90975 0.00000 0.00000 0.00000 0.00000 1.90975 A6 2.09552 -0.00000 0.00000 -0.00000 -0.00000 2.09552 A7 2.27767 0.00000 0.00000 0.00000 0.00000 2.27767 A8 1.94989 0.00000 0.00000 0.00000 0.00000 1.94989 A9 2.00092 0.00000 0.00000 0.00000 0.00000 2.00092 A10 2.15845 0.00000 0.00000 0.00000 0.00000 2.15845 A11 2.12382 -0.00000 0.00000 -0.00000 -0.00000 2.12382 A12 1.92676 -0.00000 0.00000 -0.00000 -0.00000 1.92676 A13 2.21229 0.00000 0.00000 0.00000 0.00000 2.21229 A14 2.14413 0.00000 0.00000 0.00000 0.00000 2.14413 A15 1.92572 -0.00000 0.00000 -0.00000 -0.00000 1.92572 A16 1.88882 0.00000 0.00000 0.00000 0.00000 1.88882 A17 1.90501 0.00000 0.00000 0.00000 0.00000 1.90501 A18 1.96050 0.00000 0.00000 0.00000 0.00000 1.96050 A19 1.87661 0.00000 0.00000 -0.00000 -0.00000 1.87661 A20 1.90664 -0.00000 0.00000 0.00000 0.00000 1.90664 A21 1.97503 0.00000 0.00000 -0.00000 -0.00000 1.97503 A22 2.00789 -0.00000 0.00000 -0.00000 -0.00000 2.00789 A23 2.00664 -0.00000 0.00000 -0.00000 -0.00000 2.00664 A24 2.11579 0.00000 0.00000 0.00000 0.00000 2.11579 A25 2.11004 0.00000 0.00000 0.00000 0.00000 2.11004 A26 2.02853 0.00000 0.00000 0.00000 0.00000 2.02853 A27 2.16575 -0.00000 0.00000 -0.00000 -0.00000 2.16575 A28 1.94870 0.00000 0.00000 0.00000 0.00000 1.94870 A29 2.07590 0.00000 0.00000 0.00000 0.00000 2.07591 A30 2.09365 -0.00000 0.00000 -0.00001 -0.00001 2.09364 A31 2.09916 0.00000 0.00000 -0.00000 -0.00000 2.09916 A32 2.08197 -0.00000 0.00000 0.00000 0.00000 2.08197 A33 2.10193 -0.00000 0.00000 0.00000 0.00000 2.10193 A34 2.10913 0.00000 0.00000 0.00000 0.00000 2.10913 A35 2.07591 -0.00000 0.00000 -0.00000 -0.00000 2.07591 A36 2.08196 0.00000 0.00000 0.00000 0.00000 2.08196 A37 2.03346 0.00000 0.00000 0.00000 0.00000 2.03346 A38 2.06421 -0.00000 0.00000 -0.00000 -0.00000 2.06421 A39 2.16991 0.00000 0.00000 0.00000 0.00000 2.16991 A40 2.13159 -0.00000 0.00000 -0.00000 -0.00000 2.13159 A41 2.06231 -0.00000 0.00000 -0.00000 -0.00000 2.06231 A42 2.11704 0.00000 0.00000 0.00000 0.00000 2.11704 A43 2.09820 -0.00000 0.00000 0.00000 0.00000 2.09820 A44 2.19272 0.00000 0.00000 0.00000 0.00000 2.19273 A45 2.02819 -0.00000 0.00000 -0.00000 -0.00000 2.02819 A46 2.13288 -0.00000 0.00000 0.00001 0.00001 2.13288 A47 1.92906 0.00000 0.00000 -0.00000 -0.00000 1.92906 A48 1.94456 -0.00000 0.00000 -0.00000 -0.00000 1.94456 A49 1.99223 -0.00000 0.00000 -0.00000 -0.00000 1.99223 A50 2.19576 0.00000 0.00000 0.00000 0.00000 2.19576 A51 2.09509 -0.00000 0.00000 -0.00000 -0.00000 2.09509 A52 1.93201 0.00000 0.00000 0.00000 0.00000 1.93201 A53 2.10273 -0.00000 0.00000 -0.00000 -0.00000 2.10273 A54 2.24839 0.00000 0.00000 0.00000 0.00000 2.24839 A55 1.99678 -0.00000 0.00000 -0.00000 -0.00000 1.99678 A56 2.07776 -0.00000 0.00000 -0.00000 -0.00000 2.07776 A57 2.20861 0.00000 0.00000 0.00000 0.00000 2.20861 A58 2.11876 0.00000 0.00000 0.00000 0.00000 2.11876 A59 2.08765 -0.00000 0.00000 -0.00000 -0.00000 2.08764 A60 2.07678 -0.00000 0.00000 -0.00000 -0.00000 2.07678 A61 2.10771 -0.00000 0.00000 0.00000 0.00000 2.10771 A62 2.10200 0.00000 0.00000 0.00000 0.00000 2.10200 A63 2.07341 -0.00000 0.00000 -0.00000 -0.00000 2.07341 A64 2.08894 -0.00000 0.00000 -0.00000 -0.00000 2.08894 A65 2.09960 -0.00000 0.00000 -0.00000 -0.00000 2.09960 A66 2.09463 0.00000 0.00000 0.00000 0.00000 2.09463 A67 2.09625 0.00000 0.00000 -0.00000 -0.00000 2.09625 A68 2.09265 -0.00000 0.00000 0.00000 0.00000 2.09265 A69 2.09428 -0.00000 0.00000 -0.00000 -0.00000 2.09428 A70 2.08913 -0.00000 0.00000 0.00000 0.00000 2.08913 A71 2.09442 0.00000 0.00000 0.00000 0.00000 2.09442 A72 2.09963 -0.00000 0.00000 -0.00000 -0.00000 2.09963 A73 2.10754 0.00000 0.00000 0.00000 0.00000 2.10754 A74 2.07912 0.00000 0.00000 0.00000 0.00000 2.07912 A75 2.09653 -0.00000 0.00000 -0.00000 -0.00000 2.09653 A76 3.14130 0.00000 0.00000 0.00000 0.00000 3.14130 A77 3.14160 0.00000 0.00000 0.00001 0.00001 3.14161 D1 0.00755 0.00000 0.00000 0.00000 0.00000 0.00755 D2 3.13403 0.00000 0.00000 0.00001 0.00001 3.13404 D3 -0.00857 -0.00000 0.00000 -0.00000 -0.00000 -0.00857 D4 3.12222 -0.00000 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-2.58445 D41 2.44868 0.00000 0.00000 -0.00001 -0.00001 2.44867 D42 -0.10130 0.00000 0.00000 -0.00001 -0.00001 -0.10132 D43 0.07858 -0.00000 0.00000 0.00001 0.00001 0.07858 D44 2.67211 -0.00000 0.00000 0.00000 0.00000 2.67211 D45 -2.39380 -0.00000 0.00000 0.00001 0.00001 -2.39380 D46 0.19973 -0.00000 0.00000 0.00000 0.00000 0.19974 D47 -2.89632 0.00000 0.00000 -0.00000 -0.00000 -2.89633 D48 0.26216 0.00000 0.00000 -0.00001 -0.00001 0.26215 D49 -0.27479 0.00000 0.00000 -0.00000 -0.00000 -0.27479 D50 2.88370 -0.00000 0.00000 -0.00000 -0.00000 2.88369 D51 2.28131 -0.00000 0.00000 -0.00001 -0.00001 2.28131 D52 -0.84339 -0.00000 0.00000 -0.00001 -0.00001 -0.84340 D53 0.05888 0.00000 0.00000 0.00001 0.00001 0.05889 D54 3.08811 0.00000 0.00000 0.00001 0.00001 3.08812 D55 -2.51433 0.00000 0.00000 0.00000 0.00000 -2.51433 D56 0.51490 -0.00000 0.00000 0.00000 0.00000 0.51490 D57 1.21944 0.00000 0.00000 0.00000 0.00000 1.21944 D58 -2.03452 -0.00000 0.00000 0.00000 0.00000 -2.03451 D59 -0.22433 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0.00000 0.00000 -0.00689 D96 3.13573 -0.00000 0.00000 0.00000 0.00000 3.13573 D97 -0.00478 -0.00000 0.00000 0.00000 0.00000 -0.00478 D98 -3.14010 -0.00000 0.00000 -0.00000 -0.00000 -3.14010 D99 3.12451 0.00000 0.00000 0.00000 0.00000 3.12451 D100 -0.01082 0.00000 0.00000 0.00000 0.00000 -0.01082 D101 -0.00135 0.00000 0.00000 0.00000 0.00000 -0.00135 D102 -3.13954 0.00000 0.00000 -0.00000 -0.00000 -3.13954 D103 3.13399 0.00000 0.00000 0.00000 0.00000 3.13399 D104 -0.00420 0.00000 0.00000 0.00000 0.00000 -0.00420 D105 0.00328 0.00000 0.00000 -0.00000 -0.00000 0.00328 D106 -3.14003 0.00000 0.00000 0.00000 0.00000 -3.14003 D107 3.14146 0.00000 0.00000 0.00000 0.00000 3.14146 D108 -0.00185 0.00000 0.00000 0.00000 0.00000 -0.00185 D109 0.00090 -0.00000 0.00000 -0.00000 -0.00000 0.00090 D110 3.14146 0.00000 0.00000 -0.00000 -0.00000 3.14146 D111 -3.13897 -0.00000 0.00000 -0.00000 -0.00000 -3.13897 D112 0.00159 0.00000 0.00000 -0.00000 -0.00000 0.00159 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000236 0.000006 NO RMS Displacement 0.000048 0.000004 NO Predicted change in Energy=-2.596703D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.698584 5.255635 7.297016 2 9 0 -1.098348 8.020824 3.889171 3 9 0 3.916375 9.708285 4.006342 4 8 0 3.114797 5.639117 4.848453 5 1 0 3.293444 5.419489 3.912413 6 7 0 5.245591 7.458534 0.932370 7 7 0 4.379191 6.034008 2.446630 8 7 0 4.970332 7.082096 3.068875 9 7 0 2.057538 7.509887 8.469825 10 7 0 -0.507635 9.397680 15.390518 11 6 0 4.568163 6.309404 1.168467 12 6 0 5.475840 7.918205 2.150814 13 6 0 4.955343 7.170380 4.519006 14 6 0 3.553384 6.928340 5.047700 15 6 0 2.441462 8.032677 4.942318 16 6 0 1.081350 7.560672 4.600066 17 6 0 0.135991 8.437651 4.212775 18 6 0 0.376348 9.857373 4.376322 19 6 0 1.664924 10.258621 4.339061 20 6 0 2.680433 9.398544 4.454166 21 6 0 3.101054 7.551042 6.299579 22 6 0 2.320438 6.882271 7.360410 23 6 0 1.044178 5.475830 8.866482 24 6 0 1.333856 6.725493 9.339875 25 6 0 0.939464 7.282821 10.648352 26 6 0 0.403345 6.470805 11.655530 27 6 0 0.027311 7.009771 12.875252 28 6 0 0.189783 8.380481 13.107063 29 6 0 0.730948 9.201233 12.111698 30 6 0 1.101438 8.651343 10.894524 31 6 0 -0.195919 8.943272 14.369998 32 1 0 4.204461 5.657419 0.387778 33 1 0 5.989661 8.831495 2.410324 34 1 0 0.851262 6.506389 4.679714 35 1 0 -0.454278 10.488423 4.687087 36 1 0 3.741177 8.326409 6.707724 37 1 0 0.481589 4.685491 9.341270 38 1 0 0.286059 5.404502 11.497197 39 1 0 -0.385586 6.374033 13.650063 40 1 0 0.857379 10.262433 12.293592 41 1 0 1.521066 9.280561 10.118879 42 1 0 5.341372 8.145068 4.804008 43 1 0 5.601836 6.391989 4.932293 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.204085 0.000000 3 F 5.964329 5.292324 0.000000 4 O 2.854501 4.933897 4.231998 0.000000 5 H 3.745124 5.104441 4.334817 0.977917 0.000000 6 N 7.612013 7.021709 4.034538 4.815212 4.104783 7 N 5.596227 6.002649 4.018359 2.742880 1.924839 8 N 5.649555 6.195399 2.981030 2.948237 2.507544 9 N 2.566316 5.585970 5.311395 4.210927 5.164032 10 N 9.355679 11.598519 12.217521 11.763670 12.728751 11 C 6.848651 6.514640 4.475573 4.012961 3.153744 12 C 6.916670 6.800909 3.013188 4.248061 3.756283 13 C 4.689356 6.145496 2.789847 2.416797 2.489073 14 C 3.361196 4.916738 2.990700 1.376282 1.906063 15 C 3.715970 3.693171 2.420554 2.488237 2.935188 16 C 3.601071 2.338417 3.605844 2.808732 3.154503 17 C 4.698879 1.342407 3.993548 4.136323 4.378245 18 C 5.608454 2.405194 3.562429 5.051306 5.330992 19 C 5.812099 3.584105 2.341495 4.868412 5.123603 20 C 5.119523 4.061590 1.350569 3.804921 4.062285 21 C 2.868918 4.864744 3.252289 2.400293 3.206102 22 C 1.742603 5.003388 4.667242 2.913137 3.869774 23 C 1.714631 5.986738 7.055789 4.523127 5.441063 24 C 2.542987 6.107672 6.634231 4.952255 5.916330 25 C 3.989637 7.098158 7.672104 6.408796 7.374693 26 C 4.706477 8.060643 9.018467 7.374278 8.331494 27 C 6.081683 9.112573 10.053077 8.708660 9.671044 28 C 6.767406 9.314406 9.923390 9.180164 10.146022 29 C 6.299621 8.505858 8.723580 8.433631 9.385959 30 C 4.982919 7.369639 7.515854 7.048553 7.999978 31 C 8.198468 10.559972 11.175937 10.608397 11.573840 32 H 7.360598 6.779765 5.439348 4.591876 3.648235 33 H 7.421581 7.285879 2.759447 4.939695 4.600831 34 H 3.022021 2.592190 4.483357 2.429862 2.781071 35 H 6.231261 2.672178 4.491618 6.023296 6.351348 36 H 3.734850 5.608799 3.039365 3.327278 4.057636 37 H 2.446450 6.583770 8.092446 5.294203 6.157740 38 H 4.433837 8.163564 9.370948 7.229287 8.159260 39 H 6.779070 9.924462 11.073638 9.500585 10.453144 40 H 7.123302 8.915378 8.851162 9.049922 9.981617 41 H 4.918786 6.874411 6.579025 6.601324 7.521265 42 H 5.275775 6.505563 2.260650 3.352521 3.523880 43 H 4.703040 6.973784 3.833535 2.599847 2.704549 6 7 8 9 10 6 N 0.000000 7 N 2.252311 0.000000 8 N 2.186807 1.354668 0.000000 9 N 8.184103 6.621719 6.151230 0.000000 10 N 15.681134 14.238666 13.681848 7.618391 0.000000 11 C 1.354677 1.321081 2.090537 7.813720 15.413238 12 C 1.322467 2.200077 1.340690 7.195930 14.604129 13 C 3.609881 2.432701 1.452894 4.911365 12.369105 14 C 4.481140 2.871821 2.438675 3.779773 11.382592 15 C 4.926709 3.738707 3.287640 3.586644 10.941906 16 C 5.550074 4.224186 4.206871 3.991310 11.060440 17 C 6.150426 5.186667 5.149455 4.761886 11.237342 18 C 6.428434 5.862131 5.524153 5.009377 11.059171 19 C 5.680423 5.366181 4.757037 4.977238 11.295837 20 C 4.769352 4.270372 3.539576 4.481132 11.391558 21 C 5.780530 4.333617 3.761856 2.408441 9.953788 22 C 7.085782 5.394743 5.047687 1.301468 8.877382 23 C 9.194190 7.255920 7.183803 2.306864 7.768660 24 C 9.301890 7.567631 7.257862 1.376944 6.866001 25 C 10.628919 8.981064 8.587006 2.459193 5.390256 26 C 11.807164 10.040019 9.744829 3.736946 4.831834 27 C 13.040869 11.342272 10.981973 4.876446 3.509251 28 C 13.214928 11.691959 11.193957 5.074487 2.595237 29 C 12.181805 10.805301 10.209592 4.228916 3.510462 30 C 10.855474 9.431915 8.869705 2.845385 4.833228 31 C 14.573411 13.098174 12.564613 6.476473 1.159791 32 H 2.150476 2.100290 3.131220 8.565068 16.164022 33 H 2.150119 3.228136 2.129111 7.343418 14.526557 34 H 5.853144 4.201916 4.460155 4.102079 11.177097 35 H 7.467706 6.944342 6.606668 5.430470 10.758997 36 H 6.030852 4.880480 4.037370 2.570282 9.725788 37 H 10.054605 8.034044 8.076848 3.349663 7.731539 38 H 11.850383 9.953029 9.787408 4.090937 5.633238 39 H 13.950843 12.179312 11.880604 5.838997 3.490921 40 H 12.497825 11.280311 10.588973 4.861902 3.493137 41 H 10.078880 8.807519 8.150659 2.478401 5.649737 42 H 3.933203 3.307506 2.068397 4.962382 12.159528 43 H 4.154974 2.793122 2.085035 5.130875 12.479355 11 12 13 14 15 11 C 0.000000 12 C 2.092158 0.000000 13 C 3.480992 2.537418 0.000000 14 C 4.057254 3.614916 1.517758 0.000000 15 C 4.662025 4.124687 2.691160 1.570680 0.000000 16 C 5.049694 5.043630 3.894447 2.590593 1.479808 17 C 5.782853 5.747651 4.992585 3.828015 2.451823 18 C 6.360010 5.892204 5.311072 4.373047 2.813283 19 C 5.837617 4.978860 4.516245 3.893485 2.433466 20 C 4.888980 3.912944 3.184986 2.686305 1.470031 21 C 5.479268 4.794441 2.598793 1.469544 1.584042 22 C 6.612156 6.178156 3.885783 2.621241 2.680532 23 C 8.507218 8.408627 6.088453 4.794684 4.887631 24 C 8.798055 8.382194 6.045979 4.836343 4.719537 25 C 10.197216 9.653526 7.328629 6.190762 5.947866 26 C 11.284957 10.870363 8.493530 7.334541 7.187530 27 C 12.576115 12.063386 9.702481 8.585475 8.354993 28 C 12.883697 12.173556 9.895939 8.853013 8.476679 29 C 11.951619 11.107626 8.922939 7.939285 7.462666 30 C 10.587684 9.804353 7.595595 6.570093 6.132469 31 C 14.279851 13.510294 11.257028 10.248046 9.831892 32 H 1.080203 3.136216 4.463174 4.873809 5.430824 33 H 3.150208 1.079563 2.876744 4.063643 4.431570 34 H 5.116934 5.456673 4.160552 2.759515 2.219742 35 H 7.420902 6.942982 6.348358 5.372670 3.805409 36 H 5.952779 4.892965 2.757006 2.178426 2.211830 37 H 9.280727 9.332504 7.031598 5.735942 5.864771 38 H 11.217751 10.982140 8.579958 7.388742 7.383733 39 H 13.428851 12.998980 10.608293 9.477520 9.304199 40 H 12.375976 11.388658 9.316560 8.419476 7.843619 41 H 9.910724 8.999239 6.899688 5.948119 5.403807 42 H 4.145440 2.666268 1.086398 2.176399 2.905381 43 H 3.904060 3.175190 1.093001 2.120648 3.560887 16 17 18 19 20 16 C 0.000000 17 C 1.346399 0.000000 18 C 2.412866 1.449183 0.000000 19 C 2.772654 2.381075 1.350117 0.000000 20 C 2.440517 2.730526 2.350615 1.335755 0.000000 21 C 2.639629 3.732616 4.054886 3.638281 2.644945 22 C 3.100817 4.135048 4.640636 4.577990 3.861021 23 C 4.748711 5.590544 6.309157 6.614980 6.126463 24 C 4.819447 5.536562 5.946625 6.131944 5.729627 25 C 6.056327 6.587553 6.803219 7.013476 6.773124 26 C 7.171268 7.702893 8.028477 8.334858 8.100397 27 C 8.360215 8.780043 8.970088 9.279190 9.146583 28 C 8.592786 8.894634 8.856740 9.087426 9.061590 29 C 7.696677 7.958016 7.771248 7.899637 7.904253 30 C 6.388284 6.754519 6.668375 6.773106 6.673062 31 C 9.949601 10.175214 10.051697 10.286524 10.334621 32 H 5.578491 6.238007 6.942805 6.575176 5.731857 33 H 5.522813 6.137539 6.035466 4.945711 3.930626 34 H 1.082034 2.111733 3.398041 3.854522 3.429475 35 H 3.307181 2.186105 1.088457 2.159849 3.326936 36 H 3.478973 4.385717 4.370510 3.695245 2.711674 37 H 5.577221 6.363930 7.170087 7.581699 7.136636 38 H 7.269937 7.892105 8.398993 8.758006 8.443322 39 H 9.244591 9.674346 9.935616 10.295114 10.154441 40 H 8.157207 8.315638 7.942206 7.995418 8.094840 41 H 5.797298 6.124622 5.883881 5.863753 5.783341 42 H 4.304753 5.247014 5.269380 4.266093 2.962126 43 H 4.680917 5.880298 6.294737 5.549959 4.219310 21 22 23 24 25 21 C 0.000000 22 C 1.477153 0.000000 23 C 3.889246 2.423875 0.000000 24 C 3.612190 2.217251 1.367359 0.000000 25 C 4.863769 3.588606 2.539930 1.475898 0.000000 26 C 6.093502 4.721504 3.029758 2.508581 1.400429 27 C 7.278760 5.973957 4.411035 3.779784 2.421913 28 C 7.450189 6.309385 5.210520 4.270784 2.795020 29 C 6.490090 5.520760 4.950572 3.765075 2.421810 30 C 5.130561 4.135884 3.768305 2.485931 1.399889 31 C 8.828363 7.727489 6.621909 5.706215 4.230465 32 H 6.304974 7.325804 9.050347 9.461563 10.889514 33 H 5.010978 6.462664 8.797742 8.609903 9.786112 34 H 2.962571 3.079919 4.316051 4.690203 6.019574 35 H 4.885562 5.277313 6.696178 6.245438 6.910505 36 H 1.085143 2.128388 4.478822 3.909776 4.946436 37 H 4.932024 3.482960 1.080076 2.210875 2.943507 38 H 6.288646 4.841023 2.738703 2.738054 2.162304 39 H 8.220196 6.865901 5.072833 4.653786 3.404691 40 H 6.950822 6.156486 5.889953 4.632647 3.404650 41 H 4.480475 3.741650 4.033845 2.677736 2.146991 42 H 2.758373 4.154021 6.488020 6.216869 7.367267 43 H 3.076814 4.111412 6.090110 6.144400 7.429982 26 27 28 29 30 26 C 0.000000 27 C 1.385499 0.000000 28 C 2.408199 1.399635 0.000000 29 C 2.787589 2.425000 1.399015 0.000000 30 C 2.412719 2.787793 2.408279 1.386057 0.000000 31 C 3.720289 2.454083 1.435446 2.454698 3.721192 32 H 11.919409 13.236859 13.612968 12.730836 11.357114 33 H 11.056835 12.181256 12.176297 11.041169 9.793305 34 H 6.990272 8.252220 8.658521 7.906393 6.579307 35 H 8.089250 8.909489 8.703690 7.628005 6.657882 36 H 6.250215 7.318794 7.318939 6.247378 4.960152 37 H 2.923912 4.254136 5.283871 5.303713 4.304044 38 H 1.084356 2.131402 3.384877 3.871783 3.401476 39 H 2.147076 1.083965 2.156788 3.406798 3.871741 40 H 3.871655 3.406926 2.156191 1.084074 2.147688 41 H 3.391951 3.871096 3.392890 2.145205 1.083341 42 H 8.609914 9.730011 9.774201 8.704816 7.438262 43 H 8.498967 9.723558 10.003564 9.119280 7.804260 31 32 33 34 35 31 C 0.000000 32 H 15.022071 0.000000 33 H 13.465054 4.165620 0.000000 34 H 10.046720 5.512296 6.079423 0.000000 35 H 9.808822 7.970351 7.032311 4.190594 0.000000 36 H 8.636648 6.876034 4.876313 3.972016 5.134113 37 H 6.623882 9.745226 9.775797 5.018211 7.497418 38 H 4.583468 11.782912 11.262620 6.929047 8.530648 39 H 2.674934 14.052411 13.153502 9.056184 9.862447 40 H 2.676019 13.196875 11.227951 8.489938 7.722075 41 H 4.597152 10.724835 8.921424 6.142409 5.904683 42 H 11.081826 5.194617 2.573166 4.781402 6.252563 43 H 11.366322 4.810910 3.530145 4.758659 7.315559 36 37 38 39 40 36 H 0.000000 37 H 5.551285 0.000000 38 H 6.588964 2.281059 0.000000 39 H 8.308912 4.708382 2.454776 0.000000 40 H 6.577721 6.321368 4.955819 4.301701 0.000000 41 H 4.180345 4.774919 4.295211 4.955047 2.476677 42 H 2.493519 7.494858 8.824152 10.685845 8.982388 43 H 3.218103 6.969085 8.504739 10.575872 9.574912 41 42 43 41 H 0.000000 42 H 6.643187 0.000000 43 H 7.203972 1.776959 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3249903 0.0642609 0.0618947 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.0075824276 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2862.9734613724 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ 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-94797.chk" B after Tr= -0.000011 -0.000004 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= 36561243. Iteration 1 A*A^-1 deviation from unit magnitude is 2.89D-15 for 599. Iteration 1 A*A^-1 deviation from orthogonality is 3.15D-15 for 2249 2166. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 599. Iteration 1 A^-1*A deviation from orthogonality is 3.55D-15 for 1807 1314. Error on total polarization charges = 0.00838 SCF Done: E(RwB97XD) = -1754.31092692 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 0.000001761 -0.000000331 0.000000164 2 9 -0.000000177 -0.000002451 -0.000000161 3 9 -0.000001461 0.000001085 0.000000019 4 8 0.000001500 0.000000612 0.000000240 5 1 0.000001634 0.000000577 0.000000098 6 7 0.000000241 0.000001862 0.000000119 7 7 0.000001532 0.000001232 0.000000123 8 7 0.000000291 0.000001867 0.000000159 9 7 -0.000000099 -0.000000018 -0.000000156 10 7 -0.000001728 -0.000001406 -0.000000292 11 6 0.000001054 0.000001413 0.000000207 12 6 0.000000205 0.000001847 0.000000141 13 6 0.000000313 0.000001878 0.000000162 14 6 0.000000321 0.000000580 0.000000135 15 6 -0.000000094 0.000000483 0.000000158 16 6 0.000000057 -0.000000867 -0.000000088 17 6 -0.000000453 -0.000001610 -0.000000117 18 6 -0.000001373 -0.000001357 -0.000000221 19 6 -0.000001618 -0.000000646 -0.000000145 20 6 -0.000001292 0.000000333 -0.000000263 21 6 0.000000203 0.000000587 -0.000000025 22 6 0.000000370 0.000000209 0.000000070 23 6 0.000001387 -0.000000603 0.000000034 24 6 0.000000503 -0.000000495 0.000000054 25 6 0.000000068 -0.000000614 -0.000000026 26 6 0.000000594 -0.000000922 -0.000000046 27 6 0.000000165 -0.000001090 -0.000000053 28 6 -0.000000893 -0.000001096 -0.000000196 29 6 -0.000001381 -0.000000748 -0.000000147 30 6 -0.000000903 -0.000000603 -0.000000109 31 6 -0.000001077 -0.000001229 -0.000000009 32 1 0.000001607 0.000001086 0.000000166 33 1 -0.000000674 0.000002457 0.000000100 34 1 0.000000824 -0.000001089 0.000000017 35 1 -0.000001968 -0.000001907 -0.000000239 36 1 -0.000000482 0.000001043 0.000000049 37 1 0.000001902 -0.000001063 0.000000102 38 1 0.000001358 -0.000001111 0.000000041 39 1 0.000000576 -0.000001421 -0.000000028 40 1 -0.000002126 -0.000000600 -0.000000206 41 1 -0.000001325 -0.000000264 -0.000000140 42 1 -0.000000299 0.000002124 0.000000103 43 1 0.000000958 0.000002266 0.000000207 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002457 RMS 0.000000968 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 0.000000056 Search for a local minimum. Step number 215 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 215 DE= 7.73D-12 DEPred=-2.60D-11 R=-2.98D-01 Trust test=-2.98D-01 RLast= 1.33D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 0 -1 0 -1 0 0 -1 -1 0 0 0 -1 0 -1 0 ITU= -1 -1 0 0 0 -1 -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 0 0 0 -1 ITU= -1 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 ITU= 0 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 0 0 Eigenvalues --- 0.00221 0.00268 0.00364 0.00982 0.01164 Eigenvalues --- 0.01276 0.01558 0.01590 0.01688 0.01818 Eigenvalues --- 0.01867 0.01975 0.01990 0.02057 0.02102 Eigenvalues --- 0.02117 0.02144 0.02158 0.02165 0.02198 Eigenvalues --- 0.02212 0.02226 0.02257 0.02274 0.02391 Eigenvalues --- 0.02466 0.02530 0.02553 0.02601 0.02808 Eigenvalues --- 0.03241 0.03550 0.05079 0.05411 0.05500 Eigenvalues --- 0.05827 0.06322 0.06630 0.07126 0.07309 Eigenvalues --- 0.07927 0.08263 0.09242 0.10426 0.12347 Eigenvalues --- 0.13162 0.15153 0.15855 0.15914 0.15969 Eigenvalues --- 0.15994 0.16002 0.16010 0.16038 0.16131 Eigenvalues --- 0.16734 0.17801 0.19288 0.20636 0.20838 Eigenvalues --- 0.22017 0.22683 0.22863 0.22987 0.23846 Eigenvalues --- 0.24036 0.24290 0.24661 0.24779 0.25018 Eigenvalues --- 0.25125 0.25535 0.25858 0.26033 0.28261 Eigenvalues --- 0.29539 0.30095 0.30459 0.30981 0.32474 Eigenvalues --- 0.33237 0.34041 0.34414 0.34843 0.35014 Eigenvalues --- 0.35158 0.35204 0.35291 0.35391 0.35418 Eigenvalues --- 0.35447 0.35474 0.35625 0.35705 0.35792 Eigenvalues --- 0.36005 0.36223 0.36906 0.40672 0.42211 Eigenvalues --- 0.42425 0.42616 0.44231 0.45842 0.46643 Eigenvalues --- 0.46832 0.47933 0.48364 0.49100 0.50498 Eigenvalues --- 0.51287 0.51421 0.52036 0.52742 0.53523 Eigenvalues --- 0.55032 0.56215 0.56862 0.58200 0.61259 Eigenvalues --- 0.64732 0.68179 1.28582 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 215 214 213 212 211 210 209 208 207 206 RFO step: Lambda=-6.19950763D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.21486833D-03 Quartic linear search produced a step of -0.59202. Iteration 1 RMS(Cart)= 0.00002873 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29304 -0.00000 0.00000 -0.00000 0.00000 3.29304 R2 3.24018 -0.00000 0.00000 0.00000 0.00000 3.24018 R3 2.53678 0.00000 0.00000 -0.00000 0.00000 2.53678 R4 2.55221 -0.00000 0.00000 0.00000 0.00000 2.55221 R5 1.84800 0.00000 0.00000 0.00000 0.00000 1.84800 R6 2.60080 -0.00000 -0.00000 -0.00000 -0.00000 2.60080 R7 2.55997 -0.00000 -0.00000 -0.00000 -0.00000 2.55997 R8 2.49910 0.00000 0.00000 -0.00000 0.00000 2.49910 R9 2.55995 -0.00000 -0.00000 0.00000 -0.00000 2.55995 R10 2.49648 -0.00000 -0.00000 0.00000 -0.00000 2.49648 R11 2.53354 -0.00000 -0.00000 0.00000 -0.00000 2.53354 R12 2.74557 0.00000 -0.00000 -0.00000 -0.00000 2.74557 R13 2.45942 -0.00000 -0.00000 -0.00000 -0.00000 2.45942 R14 2.60205 0.00000 0.00000 -0.00000 0.00000 2.60205 R15 2.19169 -0.00000 -0.00000 0.00000 -0.00000 2.19169 R16 2.04129 0.00000 0.00000 -0.00000 0.00000 2.04129 R17 2.04008 0.00000 0.00000 -0.00000 0.00000 2.04008 R18 2.86815 0.00000 0.00000 0.00000 0.00000 2.86815 R19 2.05299 0.00000 0.00000 -0.00000 0.00000 2.05300 R20 2.06547 0.00000 0.00000 -0.00000 0.00000 2.06547 R21 2.96816 0.00000 0.00000 0.00000 0.00000 2.96816 R22 2.77704 -0.00000 -0.00000 -0.00000 -0.00000 2.77703 R23 2.79643 0.00000 0.00000 -0.00000 0.00000 2.79643 R24 2.77796 0.00000 0.00000 -0.00000 0.00000 2.77796 R25 2.99341 -0.00000 -0.00000 -0.00000 -0.00000 2.99340 R26 2.54433 -0.00000 -0.00000 0.00000 -0.00000 2.54433 R27 2.04475 0.00000 0.00000 -0.00000 0.00000 2.04475 R28 2.73856 0.00000 0.00000 -0.00000 -0.00000 2.73856 R29 2.55135 -0.00000 -0.00000 0.00000 -0.00000 2.55135 R30 2.05689 0.00000 0.00000 -0.00000 0.00000 2.05689 R31 2.52421 -0.00000 -0.00000 0.00000 -0.00000 2.52421 R32 2.79141 -0.00000 0.00000 0.00000 0.00000 2.79141 R33 2.05062 -0.00000 0.00000 0.00000 0.00000 2.05062 R34 2.58393 -0.00000 -0.00000 0.00000 -0.00000 2.58393 R35 2.04105 0.00000 0.00000 -0.00000 0.00000 2.04105 R36 2.78904 -0.00000 -0.00000 0.00000 -0.00000 2.78904 R37 2.64643 -0.00000 -0.00000 0.00000 -0.00000 2.64643 R38 2.64541 -0.00000 -0.00000 0.00000 -0.00000 2.64541 R39 2.61821 0.00000 0.00000 -0.00000 0.00000 2.61821 R40 2.04914 0.00000 0.00000 -0.00000 0.00000 2.04914 R41 2.64493 -0.00000 -0.00000 0.00000 -0.00000 2.64493 R42 2.04840 0.00000 0.00000 0.00000 0.00000 2.04840 R43 2.64376 -0.00000 0.00000 -0.00000 0.00000 2.64376 R44 2.71260 0.00000 0.00000 -0.00000 0.00000 2.71260 R45 2.61927 0.00000 0.00000 -0.00000 0.00000 2.61927 R46 2.04860 0.00000 0.00000 -0.00000 0.00000 2.04860 R47 2.04722 0.00000 0.00000 -0.00000 0.00000 2.04722 A1 1.55382 0.00000 -0.00000 0.00000 -0.00000 1.55382 A2 1.86579 0.00000 0.00000 -0.00000 0.00000 1.86579 A3 1.79398 -0.00000 -0.00000 0.00000 -0.00000 1.79398 A4 1.79334 0.00000 0.00000 0.00000 0.00000 1.79334 A5 1.90975 -0.00000 -0.00000 -0.00000 -0.00000 1.90975 A6 2.09552 0.00000 0.00000 -0.00000 0.00000 2.09552 A7 2.27767 -0.00000 -0.00000 0.00000 -0.00000 2.27767 A8 1.94989 -0.00000 -0.00000 0.00000 -0.00000 1.94989 A9 2.00092 -0.00000 -0.00000 -0.00000 -0.00000 2.00092 A10 2.15845 -0.00000 -0.00000 0.00000 -0.00000 2.15845 A11 2.12382 0.00000 0.00000 0.00000 0.00000 2.12382 A12 1.92676 0.00000 0.00000 -0.00000 0.00000 1.92676 A13 2.21229 -0.00000 -0.00000 -0.00000 -0.00000 2.21229 A14 2.14413 -0.00000 -0.00000 0.00000 -0.00000 2.14413 A15 1.92572 0.00000 0.00000 0.00000 0.00000 1.92572 A16 1.88882 -0.00000 -0.00000 0.00000 -0.00000 1.88882 A17 1.90501 -0.00000 -0.00000 0.00000 -0.00000 1.90501 A18 1.96050 -0.00000 -0.00000 -0.00000 -0.00000 1.96050 A19 1.87661 -0.00000 0.00000 -0.00000 -0.00000 1.87661 A20 1.90664 0.00000 -0.00000 -0.00000 -0.00000 1.90664 A21 1.97503 -0.00000 0.00000 0.00000 0.00000 1.97503 A22 2.00789 0.00000 0.00000 -0.00000 0.00000 2.00789 A23 2.00664 0.00000 0.00000 0.00000 0.00000 2.00664 A24 2.11579 -0.00000 -0.00000 0.00000 -0.00000 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0.00003 0.00000 0.00003 -0.06914 D76 3.05650 0.00000 0.00003 0.00000 0.00003 3.05653 D77 1.26321 0.00000 0.00003 0.00000 0.00003 1.26324 D78 -1.89431 0.00000 0.00003 0.00000 0.00003 -1.89428 D79 -2.68469 0.00000 0.00003 0.00000 0.00003 -2.68466 D80 0.44098 0.00000 0.00003 0.00000 0.00003 0.44101 D81 0.00826 -0.00000 -0.00000 0.00000 0.00000 0.00826 D82 3.13970 0.00000 -0.00000 0.00000 -0.00000 3.13970 D83 -3.12139 0.00000 0.00000 0.00000 0.00000 -3.12139 D84 0.01005 0.00000 0.00000 -0.00000 0.00000 0.01005 D85 -2.95314 0.00000 0.00001 -0.00000 0.00001 -2.95312 D86 0.18892 0.00000 0.00001 -0.00000 0.00001 0.18893 D87 0.19903 0.00000 0.00002 -0.00000 0.00001 0.19904 D88 -2.94210 0.00000 0.00001 -0.00000 0.00001 -2.94209 D89 -3.13229 -0.00000 0.00000 0.00000 0.00000 -3.13229 D90 0.02182 0.00000 0.00000 -0.00000 0.00000 0.02182 D91 0.00884 -0.00000 0.00000 0.00000 0.00000 0.00884 D92 -3.12024 0.00000 0.00000 -0.00000 0.00000 -3.12024 D93 3.13425 -0.00000 -0.00000 0.00000 -0.00000 3.13425 D94 -0.00632 0.00000 -0.00000 -0.00000 -0.00000 -0.00632 D95 -0.00689 -0.00000 -0.00000 0.00000 -0.00000 -0.00689 D96 3.13573 0.00000 -0.00000 -0.00000 -0.00000 3.13573 D97 -0.00478 0.00000 -0.00000 -0.00000 -0.00000 -0.00478 D98 -3.14010 0.00000 0.00000 -0.00000 0.00000 -3.14010 D99 3.12451 -0.00000 -0.00000 0.00000 -0.00000 3.12451 D100 -0.01082 -0.00000 -0.00000 0.00000 -0.00000 -0.01082 D101 -0.00135 -0.00000 -0.00000 0.00000 -0.00000 -0.00135 D102 -3.13954 -0.00000 0.00000 0.00000 0.00000 -3.13954 D103 3.13399 -0.00000 -0.00000 0.00000 -0.00000 3.13399 D104 -0.00420 -0.00000 -0.00000 0.00000 -0.00000 -0.00420 D105 0.00328 -0.00000 0.00000 0.00000 0.00000 0.00328 D106 -3.14003 -0.00000 -0.00000 0.00000 0.00000 -3.14003 D107 3.14146 -0.00000 -0.00000 0.00000 -0.00000 3.14146 D108 -0.00185 -0.00000 -0.00000 0.00000 -0.00000 -0.00185 D109 0.00090 0.00000 0.00000 -0.00000 0.00000 0.00090 D110 3.14146 -0.00000 0.00000 0.00000 0.00000 3.14146 D111 -3.13897 0.00000 0.00000 -0.00000 0.00000 -3.13897 D112 0.00159 -0.00000 0.00000 0.00000 0.00000 0.00159 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 0.000029 0.000004 NO Predicted change in Energy=-2.438250D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.698625 5.255617 7.297030 2 9 0 -1.098347 8.020855 3.889219 3 9 0 3.916390 9.708280 4.006344 4 8 0 3.114790 5.639115 4.848445 5 1 0 3.293430 5.419489 3.912403 6 7 0 5.245573 7.458533 0.932357 7 7 0 4.379174 6.034006 2.446616 8 7 0 4.970324 7.082089 3.068861 9 7 0 2.057545 7.509882 8.469823 10 7 0 -0.507687 9.397693 15.390490 11 6 0 4.568139 6.309407 1.168453 12 6 0 5.475833 7.918197 2.150802 13 6 0 4.955344 7.170367 4.518994 14 6 0 3.553387 6.928333 5.047697 15 6 0 2.441474 8.032681 4.942331 16 6 0 1.081355 7.560686 4.600092 17 6 0 0.135998 8.437672 4.212811 18 6 0 0.376368 9.857393 4.376357 19 6 0 1.664946 10.258631 4.339084 20 6 0 2.680450 9.398546 4.454179 21 6 0 3.101074 7.551032 6.299582 22 6 0 2.320458 6.882262 7.360415 23 6 0 1.044209 5.475816 8.866491 24 6 0 1.333870 6.725486 9.339876 25 6 0 0.939465 7.282818 10.648347 26 6 0 0.403368 6.470799 11.655535 27 6 0 0.027321 7.009770 12.875251 28 6 0 0.189758 8.380487 13.107046 29 6 0 0.730901 9.201241 12.111672 30 6 0 1.101405 8.651348 10.894504 31 6 0 -0.195958 8.943282 14.369975 32 1 0 4.204428 5.657427 0.387764 33 1 0 5.989660 8.831483 2.410312 34 1 0 0.851258 6.506405 4.679742 35 1 0 -0.454251 10.488448 4.687131 36 1 0 3.741208 8.326390 6.707726 37 1 0 0.481627 4.685474 9.341283 38 1 0 0.286110 5.404492 11.497214 39 1 0 -0.385559 6.374029 13.650069 40 1 0 0.857305 10.262446 12.293555 41 1 0 1.521016 9.280568 10.118852 42 1 0 5.341381 8.145051 4.803997 43 1 0 5.601836 6.391970 4.932272 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.204110 0.000000 3 F 5.964335 5.292325 0.000000 4 O 2.854498 4.933896 4.231997 0.000000 5 H 3.745124 5.104444 4.334816 0.977917 0.000000 6 N 7.612013 7.021721 4.034537 4.815212 4.104783 7 N 5.596226 6.002658 4.018359 2.742880 1.924839 8 N 5.649550 6.195404 2.981028 2.948236 2.507543 9 N 2.566316 5.585936 5.311393 4.210928 5.164032 10 N 9.355678 11.598440 12.217516 11.763672 12.728750 11 C 6.848652 6.514652 4.475572 4.012961 3.153744 12 C 6.916667 6.800917 3.013188 4.248061 3.756283 13 C 4.689346 6.145496 2.789846 2.416797 2.489072 14 C 3.361193 4.916738 2.990701 1.376282 1.906063 15 C 3.715980 3.693172 2.420554 2.488238 2.935192 16 C 3.601089 2.338417 3.605845 2.808733 3.154507 17 C 4.698902 1.342407 3.993549 4.136322 4.378247 18 C 5.608478 2.405194 3.562429 5.051306 5.330993 19 C 5.812119 3.584105 2.341495 4.868411 5.123603 20 C 5.119535 4.061591 1.350569 3.804921 4.062285 21 C 2.868918 4.864742 3.252291 2.400294 3.206103 22 C 1.742603 5.003380 4.667244 2.913137 3.869775 23 C 1.714631 5.986736 7.055792 4.523126 5.441062 24 C 2.542987 6.107644 6.634231 4.952255 5.916330 25 C 3.989637 7.098112 7.672102 6.408796 7.374693 26 C 4.706477 8.060613 9.018465 7.374278 8.331494 27 C 6.081683 9.112529 10.053075 8.708661 9.671044 28 C 6.767406 9.314337 9.923386 9.180165 10.146021 29 C 6.299620 8.505774 8.723575 8.433631 9.385958 30 C 4.982919 7.369562 7.515850 7.048553 7.999976 31 C 8.198468 10.559897 11.175933 10.608398 11.573839 32 H 7.360601 6.779779 5.439347 4.591876 3.648235 33 H 7.421577 7.285886 2.759446 4.939695 4.600830 34 H 3.022035 2.592190 4.483358 2.429862 2.781078 35 H 6.231289 2.672178 4.491618 6.023297 6.351350 36 H 3.734845 5.608799 3.039371 3.327278 4.057636 37 H 2.446450 6.583774 8.092450 5.294201 6.157739 38 H 4.433837 8.163557 9.370947 7.229288 8.159262 39 H 6.779070 9.924429 11.073636 9.500586 10.453145 40 H 7.123301 8.915277 8.851156 9.049922 9.981615 41 H 4.918785 6.874319 6.579020 6.601324 7.521262 42 H 5.275766 6.505562 2.260649 3.352521 3.523880 43 H 4.703023 6.973785 3.833534 2.599849 2.704550 6 7 8 9 10 6 N 0.000000 7 N 2.252311 0.000000 8 N 2.186807 1.354668 0.000000 9 N 8.184104 6.621721 6.151233 0.000000 10 N 15.681134 14.238669 13.681855 7.618391 0.000000 11 C 1.354677 1.321081 2.090537 7.813721 15.413237 12 C 1.322467 2.200077 1.340690 7.195932 14.604136 13 C 3.609881 2.432702 1.452894 4.911371 12.369120 14 C 4.481141 2.871822 2.438675 3.779774 11.382594 15 C 4.926714 3.738713 3.287643 3.586630 10.941885 16 C 5.550084 4.224195 4.206875 3.991284 11.060395 17 C 6.150435 5.186675 5.149459 4.761858 11.237281 18 C 6.428439 5.862136 5.524155 5.009354 11.059114 19 C 5.680425 5.366183 4.757037 4.977224 11.295802 20 C 4.769354 4.270375 3.539576 4.481123 11.391538 21 C 5.780531 4.333619 3.761855 2.408442 9.953790 22 C 7.085783 5.394744 5.047688 1.301468 8.877382 23 C 9.194190 7.255920 7.183801 2.306864 7.768659 24 C 9.301890 7.567632 7.257864 1.376944 6.866000 25 C 10.628919 8.981065 8.587009 2.459193 5.390256 26 C 11.807164 10.040020 9.744831 3.736945 4.831834 27 C 13.040869 11.342274 10.981975 4.876445 3.509251 28 C 13.214929 11.691961 11.193963 5.074487 2.595237 29 C 12.181806 10.805303 10.209600 4.228917 3.510462 30 C 10.855474 9.431917 8.869712 2.845387 4.833229 31 C 14.573412 13.098176 12.564620 6.476473 1.159791 32 H 2.150476 2.100290 3.131220 8.565067 16.164016 33 H 2.150119 3.228136 2.129111 7.343421 14.526567 34 H 5.853157 4.201928 4.460162 4.102049 11.177048 35 H 7.467711 6.944347 6.606670 5.430445 10.758927 36 H 6.030853 4.880480 4.037369 2.570290 9.725800 37 H 10.054605 8.034043 8.076845 3.349663 7.731537 38 H 11.850383 9.953029 9.787406 4.090935 5.633239 39 H 13.950843 12.179313 11.880606 5.838996 3.490920 40 H 12.497826 11.280313 10.588983 4.861904 3.493138 41 H 10.078880 8.807521 8.150669 2.478404 5.649737 42 H 3.933203 3.307506 2.068397 4.962388 12.159546 43 H 4.154974 2.793122 2.085035 5.130886 12.479382 11 12 13 14 15 11 C 0.000000 12 C 2.092158 0.000000 13 C 3.480992 2.537418 0.000000 14 C 4.057256 3.614917 1.517758 0.000000 15 C 4.662031 4.124691 2.691161 1.570681 0.000000 16 C 5.049704 5.043637 3.894447 2.590592 1.479808 17 C 5.782863 5.747658 4.992586 3.828014 2.451823 18 C 6.360016 5.892209 5.311072 4.373047 2.813283 19 C 5.837620 4.978862 4.516244 3.893485 2.433466 20 C 4.888983 3.912946 3.184985 2.686306 1.470031 21 C 5.479270 4.794441 2.598792 1.469543 1.584042 22 C 6.612157 6.178157 3.885782 2.621241 2.680529 23 C 8.507218 8.408627 6.088449 4.794682 4.887631 24 C 8.798055 8.382196 6.045982 4.836342 4.719528 25 C 10.197216 9.653529 7.328637 6.190763 5.947852 26 C 11.284957 10.870364 8.493533 7.334541 7.187521 27 C 12.576115 12.063388 9.702486 8.585475 8.354980 28 C 12.883696 12.173561 9.895951 8.853015 8.476660 29 C 11.951617 11.107633 8.922956 7.939288 7.462643 30 C 10.587682 9.804360 7.595610 6.570096 6.132446 31 C 14.279850 13.510300 11.257041 10.248048 9.831872 32 H 1.080203 3.136216 4.463174 4.873811 5.430831 33 H 3.150208 1.079563 2.876744 4.063644 4.431572 34 H 5.116949 5.456683 4.160553 2.759513 2.219742 35 H 7.420908 6.942986 6.348358 5.372671 3.805409 36 H 5.952780 4.892965 2.757004 2.178426 2.211831 37 H 9.280727 9.332503 7.031594 5.735940 5.864773 38 H 11.217751 10.982138 8.579954 7.388739 7.383729 39 H 13.428851 12.998982 10.608296 9.477519 9.304189 40 H 12.375973 11.388668 9.316581 8.419479 7.843592 41 H 9.910721 8.999247 6.899708 5.948122 5.403779 42 H 4.145440 2.666268 1.086398 2.176399 2.905379 43 H 3.904060 3.175189 1.093001 2.120648 3.560888 16 17 18 19 20 16 C 0.000000 17 C 1.346399 0.000000 18 C 2.412866 1.449183 0.000000 19 C 2.772654 2.381075 1.350117 0.000000 20 C 2.440518 2.730526 2.350615 1.335755 0.000000 21 C 2.639626 3.732616 4.054889 3.638284 2.644948 22 C 3.100809 4.135043 4.640635 4.577991 3.861022 23 C 4.748708 5.590545 6.309163 6.614987 6.126467 24 C 4.819427 5.536540 5.946610 6.131936 5.729622 25 C 6.056297 6.587517 6.803189 7.013458 6.773113 26 C 7.171248 7.702871 8.028460 8.334849 8.100391 27 C 8.360189 8.780011 8.970061 9.279174 9.146573 28 C 8.592746 8.894582 8.856693 9.087396 9.061573 29 C 7.696627 7.957949 7.771186 7.899597 7.904231 30 C 6.388237 6.754457 6.668318 6.773070 6.673041 31 C 9.949559 10.175157 10.051645 10.286491 10.334602 32 H 5.578503 6.238018 6.942811 6.575179 5.731860 33 H 5.522818 6.137544 6.035468 4.945712 3.930626 34 H 1.082034 2.111733 3.398041 3.854521 3.429475 35 H 3.307181 2.186105 1.088457 2.159849 3.326936 36 H 3.478972 4.385719 4.370515 3.695252 2.711679 37 H 5.577223 6.363936 7.170098 7.581709 7.136642 38 H 7.269930 7.892100 8.398993 8.758007 8.443322 39 H 9.244570 9.674321 9.935597 10.295103 10.154433 40 H 8.157149 8.315558 7.942128 7.995368 8.094813 41 H 5.797241 6.124547 5.883808 5.863706 5.783314 42 H 4.304751 5.247013 5.269378 4.266092 2.962124 43 H 4.680918 5.880298 6.294737 5.549958 4.219309 21 22 23 24 25 21 C 0.000000 22 C 1.477153 0.000000 23 C 3.889247 2.423875 0.000000 24 C 3.612191 2.217251 1.367359 0.000000 25 C 4.863770 3.588606 2.539929 1.475897 0.000000 26 C 6.093501 4.721503 3.029758 2.508580 1.400429 27 C 7.278760 5.973956 4.411035 3.779784 2.421913 28 C 7.450190 6.309385 5.210519 4.270784 2.795020 29 C 6.490093 5.520761 4.950571 3.765075 2.421810 30 C 5.130564 4.135885 3.768303 2.485931 1.399889 31 C 8.828365 7.727489 6.621908 5.706215 4.230465 32 H 6.304976 7.325805 9.050348 9.461563 10.889512 33 H 5.010978 6.462664 8.797741 8.609905 9.786116 34 H 2.962566 3.079905 4.316041 4.690176 6.019539 35 H 4.885565 5.277313 6.696187 6.245422 6.910471 36 H 1.085143 2.128390 4.478822 3.909781 4.946444 37 H 4.932024 3.482960 1.080076 2.210874 2.943506 38 H 6.288643 4.841021 2.738704 2.738053 2.162304 39 H 8.220195 6.865900 5.072834 4.653786 3.404691 40 H 6.950826 6.156487 5.889952 4.632647 3.404650 41 H 4.480480 3.741651 4.033843 2.677736 2.146991 42 H 2.758371 4.154021 6.488017 6.216873 7.367275 43 H 3.076811 4.111411 6.090105 6.144407 7.429995 26 27 28 29 30 26 C 0.000000 27 C 1.385499 0.000000 28 C 2.408199 1.399635 0.000000 29 C 2.787589 2.425000 1.399015 0.000000 30 C 2.412719 2.787793 2.408279 1.386057 0.000000 31 C 3.720289 2.454083 1.435446 2.454698 3.721193 32 H 11.919409 13.236857 13.612964 12.730830 11.357108 33 H 11.056836 12.181259 12.176304 11.041180 9.793314 34 H 6.990247 8.252188 8.658477 7.906339 6.579257 35 H 8.089231 8.909457 8.703633 7.627929 6.657814 36 H 6.250216 7.318798 7.318949 6.247395 4.960168 37 H 2.923914 4.254136 5.283869 5.303710 4.304041 38 H 1.084356 2.131403 3.384877 3.871783 3.401476 39 H 2.147077 1.083965 2.156788 3.406798 3.871741 40 H 3.871655 3.406926 2.156191 1.084074 2.147689 41 H 3.391951 3.871096 3.392890 2.145205 1.083341 42 H 8.609917 9.730018 9.774215 8.704837 7.438280 43 H 8.498973 9.723569 10.003585 9.119309 7.804286 31 32 33 34 35 31 C 0.000000 32 H 15.022066 0.000000 33 H 13.465062 4.165620 0.000000 34 H 10.046673 5.512313 6.079430 0.000000 35 H 9.808758 7.970358 7.032313 4.190594 0.000000 36 H 8.636660 6.876036 4.876312 3.972011 5.134119 37 H 6.623880 9.745227 9.775795 5.018205 7.497433 38 H 4.583469 11.782915 11.262617 6.929035 8.530649 39 H 2.674934 14.052411 13.153503 9.056159 9.862425 40 H 2.676019 13.196867 11.227965 8.489878 7.721978 41 H 4.597153 10.724827 8.921437 6.142350 5.904596 42 H 11.081843 5.194617 2.573165 4.781401 6.252561 43 H 11.366347 4.810910 3.530144 4.758661 7.315559 36 37 38 39 40 36 H 0.000000 37 H 5.551284 0.000000 38 H 6.588959 2.281063 0.000000 39 H 8.308914 4.708383 2.454777 0.000000 40 H 6.577742 6.321365 4.955819 4.301701 0.000000 41 H 4.180369 4.774916 4.295211 4.955047 2.476677 42 H 2.493516 7.494854 8.824148 10.685848 8.982415 43 H 3.218098 6.969077 8.504734 10.575878 9.574948 41 42 43 41 H 0.000000 42 H 6.643212 0.000000 43 H 7.204005 1.776959 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3249911 0.0642611 0.0618947 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.0080695089 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2862.9739484451 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Lowest energy guess from the checkpoint file: "/tmp/Gau-94797.chk" B after Tr= 0.000011 -0.000011 0.000007 Rot= 1.000000 0.000000 -0.000000 -0.000001 Ang= 0.00 deg. B after Tr= 0.000008 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= 36561243. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 914. Iteration 1 A*A^-1 deviation from orthogonality is 3.33D-15 for 2863 1721. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 758. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 3238 3114. Error on total polarization charges = 0.00838 SCF Done: E(RwB97XD) = -1754.31092692 A.U. after 2 cycles NFock= 2 Conv=0.73D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001512 -0.000000267 0.000000062 2 9 -0.000000107 -0.000002426 -0.000000174 3 9 -0.000001418 0.000001037 0.000000003 4 8 0.000001448 0.000000518 0.000000136 5 1 0.000001638 0.000000633 0.000000194 6 7 0.000000376 0.000001815 0.000000131 7 7 0.000001255 0.000001322 0.000000190 8 7 0.000000524 0.000001736 0.000000136 9 7 0.000000073 -0.000000024 0.000000046 10 7 -0.000001575 -0.000001440 -0.000000245 11 6 0.000001154 0.000001364 0.000000180 12 6 -0.000000060 0.000002058 0.000000126 13 6 0.000000406 0.000001830 0.000000115 14 6 0.000000543 0.000000807 0.000000119 15 6 -0.000000154 0.000000164 -0.000000004 16 6 0.000000067 -0.000000891 -0.000000069 17 6 -0.000000593 -0.000001569 -0.000000157 18 6 -0.000001439 -0.000001345 -0.000000221 19 6 -0.000001663 -0.000000614 -0.000000106 20 6 -0.000001170 0.000000364 -0.000000152 21 6 0.000000061 0.000000637 0.000000097 22 6 0.000000467 0.000000134 0.000000031 23 6 0.000001383 -0.000000660 0.000000063 24 6 0.000000503 -0.000000462 0.000000006 25 6 0.000000057 -0.000000648 -0.000000036 26 6 0.000000588 -0.000000964 -0.000000038 27 6 0.000000174 -0.000001243 -0.000000052 28 6 -0.000000786 -0.000001092 -0.000000193 29 6 -0.000001327 -0.000000672 -0.000000218 30 6 -0.000000919 -0.000000549 -0.000000124 31 6 -0.000001345 -0.000001146 0.000000006 32 1 0.000001625 0.000001068 0.000000190 33 1 -0.000000672 0.000002425 0.000000097 34 1 0.000000852 -0.000001088 -0.000000013 35 1 -0.000001946 -0.000001935 -0.000000253 36 1 -0.000000529 0.000001105 0.000000017 37 1 0.000001918 -0.000001035 0.000000076 38 1 0.000001338 -0.000001061 0.000000047 39 1 0.000000581 -0.000001416 -0.000000021 40 1 -0.000002109 -0.000000602 -0.000000193 41 1 -0.000001344 -0.000000269 -0.000000123 42 1 -0.000000295 0.000002113 0.000000111 43 1 0.000000909 0.000002288 0.000000215 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002426 RMS 0.000000963 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 0.000000042 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= 1.46D-11 DEPred=-2.44D-11 R=-5.97D-01 Trust test=-5.97D-01 RLast= 8.16D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 0 0 -1 0 -1 0 0 -1 -1 0 0 0 -1 0 -1 ITU= 0 -1 -1 0 0 0 -1 -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 0 0 0 ITU= -1 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 ITU= -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 0 Eigenvalues --- 0.00221 0.00268 0.00364 0.00982 0.01164 Eigenvalues --- 0.01276 0.01558 0.01590 0.01688 0.01818 Eigenvalues --- 0.01867 0.01975 0.01990 0.02057 0.02102 Eigenvalues --- 0.02117 0.02144 0.02158 0.02165 0.02198 Eigenvalues --- 0.02212 0.02226 0.02257 0.02274 0.02391 Eigenvalues --- 0.02466 0.02530 0.02553 0.02601 0.02808 Eigenvalues --- 0.03241 0.03550 0.05079 0.05411 0.05500 Eigenvalues --- 0.05827 0.06322 0.06630 0.07126 0.07309 Eigenvalues --- 0.07927 0.08263 0.09242 0.10426 0.12347 Eigenvalues --- 0.13162 0.15153 0.15855 0.15914 0.15969 Eigenvalues --- 0.15994 0.16002 0.16010 0.16038 0.16131 Eigenvalues --- 0.16734 0.17801 0.19288 0.20636 0.20838 Eigenvalues --- 0.22017 0.22683 0.22863 0.22987 0.23846 Eigenvalues --- 0.24036 0.24290 0.24661 0.24779 0.25018 Eigenvalues --- 0.25125 0.25535 0.25858 0.26033 0.28261 Eigenvalues --- 0.29539 0.30095 0.30459 0.30981 0.32474 Eigenvalues --- 0.33237 0.34041 0.34414 0.34843 0.35014 Eigenvalues --- 0.35158 0.35204 0.35291 0.35391 0.35418 Eigenvalues --- 0.35447 0.35474 0.35625 0.35705 0.35792 Eigenvalues --- 0.36005 0.36223 0.36906 0.40672 0.42211 Eigenvalues --- 0.42425 0.42616 0.44231 0.45842 0.46643 Eigenvalues --- 0.46832 0.47933 0.48364 0.49100 0.50498 Eigenvalues --- 0.51287 0.51421 0.52036 0.52742 0.53523 Eigenvalues --- 0.55032 0.56215 0.56862 0.58200 0.61259 Eigenvalues --- 0.64732 0.68179 1.28582 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 216 215 214 213 212 211 210 209 208 207 RFO step: Lambda=-3.90822092D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.21486844D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002025 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29304 -0.00000 0.00000 0.00000 0.00000 3.29304 R2 3.24018 0.00000 0.00000 -0.00000 -0.00000 3.24018 R3 2.53678 -0.00000 0.00000 -0.00000 -0.00000 2.53678 R4 2.55221 -0.00000 0.00000 -0.00000 -0.00000 2.55221 R5 1.84800 -0.00000 0.00000 -0.00000 -0.00000 1.84800 R6 2.60080 0.00000 0.00000 0.00000 0.00000 2.60080 R7 2.55997 0.00000 0.00000 0.00000 0.00000 2.55997 R8 2.49910 -0.00000 0.00000 -0.00000 -0.00000 2.49910 R9 2.55995 -0.00000 0.00000 0.00000 0.00000 2.55995 R10 2.49648 -0.00000 0.00000 -0.00000 -0.00000 2.49648 R11 2.53354 -0.00000 0.00000 0.00000 0.00000 2.53354 R12 2.74557 -0.00000 0.00000 -0.00000 -0.00000 2.74557 R13 2.45942 -0.00000 0.00000 0.00000 0.00000 2.45942 R14 2.60205 -0.00000 0.00000 -0.00000 -0.00000 2.60205 R15 2.19169 -0.00000 0.00000 -0.00000 -0.00000 2.19169 R16 2.04129 0.00000 0.00000 -0.00000 -0.00000 2.04129 R17 2.04008 0.00000 0.00000 -0.00000 -0.00000 2.04008 R18 2.86815 0.00000 0.00000 0.00000 0.00000 2.86815 R19 2.05300 0.00000 0.00000 0.00000 0.00000 2.05300 R20 2.06547 -0.00000 0.00000 -0.00000 -0.00000 2.06547 R21 2.96816 0.00000 0.00000 -0.00000 -0.00000 2.96816 R22 2.77703 -0.00000 0.00000 0.00000 0.00000 2.77703 R23 2.79643 0.00000 0.00000 0.00000 0.00000 2.79643 R24 2.77796 -0.00000 0.00000 -0.00000 -0.00000 2.77796 R25 2.99340 0.00000 0.00000 0.00000 0.00000 2.99341 R26 2.54433 0.00000 0.00000 -0.00000 -0.00000 2.54433 R27 2.04475 0.00000 0.00000 0.00000 0.00000 2.04475 R28 2.73856 0.00000 0.00000 0.00000 0.00000 2.73856 R29 2.55135 0.00000 0.00000 -0.00000 -0.00000 2.55135 R30 2.05689 0.00000 0.00000 0.00000 0.00000 2.05689 R31 2.52421 -0.00000 0.00000 -0.00000 -0.00000 2.52421 R32 2.79141 -0.00000 0.00000 -0.00000 -0.00000 2.79141 R33 2.05062 -0.00000 0.00000 -0.00000 -0.00000 2.05062 R34 2.58393 -0.00000 0.00000 0.00000 0.00000 2.58393 R35 2.04105 -0.00000 0.00000 -0.00000 -0.00000 2.04105 R36 2.78904 -0.00000 0.00000 0.00000 0.00000 2.78904 R37 2.64643 0.00000 0.00000 0.00000 0.00000 2.64643 R38 2.64541 -0.00000 0.00000 0.00000 0.00000 2.64541 R39 2.61821 0.00000 0.00000 0.00000 0.00000 2.61821 R40 2.04914 -0.00000 0.00000 -0.00000 -0.00000 2.04914 R41 2.64493 0.00000 0.00000 0.00000 0.00000 2.64493 R42 2.04840 0.00000 0.00000 0.00000 0.00000 2.04840 R43 2.64376 0.00000 0.00000 0.00000 0.00000 2.64376 R44 2.71260 0.00000 0.00000 0.00000 0.00000 2.71260 R45 2.61927 0.00000 0.00000 0.00000 0.00000 2.61927 R46 2.04860 0.00000 0.00000 0.00000 0.00000 2.04860 R47 2.04722 -0.00000 0.00000 -0.00000 -0.00000 2.04722 A1 1.55382 -0.00000 0.00000 0.00000 0.00000 1.55382 A2 1.86579 -0.00000 0.00000 0.00000 0.00000 1.86579 A3 1.79398 -0.00000 0.00000 -0.00000 -0.00000 1.79398 A4 1.79334 -0.00000 0.00000 -0.00000 -0.00000 1.79334 A5 1.90975 0.00000 0.00000 -0.00000 -0.00000 1.90975 A6 2.09552 -0.00000 0.00000 -0.00000 -0.00000 2.09552 A7 2.27767 0.00000 0.00000 0.00000 0.00000 2.27767 A8 1.94989 0.00000 0.00000 0.00000 0.00000 1.94989 A9 2.00092 0.00000 0.00000 0.00000 0.00000 2.00092 A10 2.15845 -0.00000 0.00000 -0.00000 -0.00000 2.15845 A11 2.12382 -0.00000 0.00000 -0.00000 -0.00000 2.12382 A12 1.92676 0.00000 0.00000 0.00000 0.00000 1.92676 A13 2.21229 -0.00000 0.00000 0.00000 0.00000 2.21229 A14 2.14413 -0.00000 0.00000 -0.00000 -0.00000 2.14413 A15 1.92572 0.00000 0.00000 0.00000 0.00000 1.92572 A16 1.88882 -0.00000 0.00000 0.00000 0.00000 1.88882 A17 1.90501 -0.00000 0.00000 -0.00000 -0.00000 1.90501 A18 1.96050 -0.00000 0.00000 0.00000 0.00000 1.96050 A19 1.87661 -0.00000 0.00000 -0.00000 -0.00000 1.87661 A20 1.90664 0.00000 0.00000 -0.00000 -0.00000 1.90664 A21 1.97503 0.00000 0.00000 0.00000 0.00000 1.97503 A22 2.00789 0.00000 0.00000 -0.00000 -0.00000 2.00789 A23 2.00664 0.00000 0.00000 -0.00000 -0.00000 2.00664 A24 2.11579 -0.00000 0.00000 0.00000 0.00000 2.11579 A25 2.11004 -0.00000 0.00000 -0.00000 -0.00000 2.11004 A26 2.02853 -0.00000 0.00000 -0.00000 -0.00000 2.02853 A27 2.16575 0.00000 0.00000 0.00000 0.00000 2.16575 A28 1.94870 -0.00000 0.00000 -0.00000 -0.00000 1.94870 A29 2.07590 0.00000 0.00000 0.00000 0.00000 2.07591 A30 2.09365 -0.00000 0.00000 -0.00000 -0.00000 2.09364 A31 2.09916 -0.00000 0.00000 -0.00000 -0.00000 2.09916 A32 2.08197 -0.00000 0.00000 -0.00000 -0.00000 2.08197 A33 2.10193 0.00000 0.00000 0.00000 0.00000 2.10193 A34 2.10913 0.00000 0.00000 0.00000 0.00000 2.10913 A35 2.07591 0.00000 0.00000 0.00000 0.00000 2.07591 A36 2.08196 -0.00000 0.00000 -0.00000 -0.00000 2.08196 A37 2.03346 -0.00000 0.00000 -0.00000 -0.00000 2.03346 A38 2.06421 -0.00000 0.00000 0.00000 0.00000 2.06421 A39 2.16991 0.00000 0.00000 0.00000 0.00000 2.16991 A40 2.13159 0.00000 0.00000 0.00000 0.00000 2.13159 A41 2.06231 -0.00000 0.00000 0.00000 0.00000 2.06231 A42 2.11704 0.00000 0.00000 0.00000 0.00000 2.11704 A43 2.09820 -0.00000 0.00000 -0.00000 -0.00000 2.09820 A44 2.19273 -0.00000 0.00000 0.00000 0.00000 2.19273 A45 2.02819 0.00000 0.00000 -0.00000 -0.00000 2.02819 A46 2.13288 0.00000 0.00000 0.00000 0.00000 2.13288 A47 1.92906 -0.00000 0.00000 0.00000 0.00000 1.92906 A48 1.94456 -0.00000 0.00000 -0.00000 -0.00000 1.94456 A49 1.99223 0.00000 0.00000 -0.00000 -0.00000 1.99223 A50 2.19576 0.00000 0.00000 0.00000 0.00000 2.19576 A51 2.09509 -0.00000 0.00000 -0.00000 -0.00000 2.09509 A52 1.93201 0.00000 0.00000 -0.00000 -0.00000 1.93201 A53 2.10273 -0.00000 0.00000 -0.00000 -0.00000 2.10273 A54 2.24839 0.00000 0.00000 0.00000 0.00000 2.24839 A55 1.99678 -0.00000 0.00000 -0.00000 -0.00000 1.99678 A56 2.07776 -0.00000 0.00000 -0.00000 -0.00000 2.07776 A57 2.20861 0.00000 0.00000 0.00000 0.00000 2.20861 A58 2.11876 0.00000 0.00000 0.00000 0.00000 2.11876 A59 2.08764 -0.00000 0.00000 -0.00000 -0.00000 2.08764 A60 2.07678 0.00000 0.00000 -0.00000 -0.00000 2.07678 A61 2.10771 0.00000 0.00000 0.00000 0.00000 2.10771 A62 2.10200 -0.00000 0.00000 0.00000 0.00000 2.10200 A63 2.07341 -0.00000 0.00000 -0.00000 -0.00000 2.07341 A64 2.08894 -0.00000 0.00000 -0.00000 -0.00000 2.08894 A65 2.09960 0.00000 0.00000 0.00000 0.00000 2.09960 A66 2.09463 -0.00000 0.00000 -0.00000 -0.00000 2.09463 A67 2.09625 -0.00000 0.00000 -0.00000 -0.00000 2.09625 A68 2.09265 -0.00000 0.00000 0.00000 0.00000 2.09265 A69 2.09428 0.00000 0.00000 -0.00000 -0.00000 2.09428 A70 2.08913 -0.00000 0.00000 -0.00000 -0.00000 2.08913 A71 2.09442 -0.00000 0.00000 -0.00000 -0.00000 2.09442 A72 2.09963 0.00000 0.00000 0.00000 0.00000 2.09963 A73 2.10754 0.00000 0.00000 0.00000 0.00000 2.10754 A74 2.07912 -0.00000 0.00000 0.00000 0.00000 2.07912 A75 2.09653 -0.00000 0.00000 -0.00000 -0.00000 2.09653 A76 3.14130 -0.00000 0.00000 0.00000 0.00000 3.14130 A77 3.14161 0.00000 0.00000 0.00000 0.00000 3.14161 D1 0.00755 -0.00000 0.00000 -0.00000 -0.00000 0.00755 D2 3.13403 -0.00000 0.00000 -0.00000 -0.00000 3.13403 D3 -0.00857 0.00000 0.00000 0.00000 0.00000 -0.00857 D4 3.12222 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0.00000 -0.00000 -0.00000 -2.58445 D41 2.44868 -0.00000 0.00000 -0.00000 -0.00000 2.44868 D42 -0.10131 -0.00000 0.00000 -0.00000 -0.00000 -0.10131 D43 0.07858 0.00000 0.00000 0.00000 0.00000 0.07858 D44 2.67211 -0.00000 0.00000 -0.00000 -0.00000 2.67211 D45 -2.39380 0.00000 0.00000 0.00000 0.00000 -2.39380 D46 0.19973 0.00000 0.00000 0.00000 0.00000 0.19973 D47 -2.89632 0.00000 0.00000 -0.00000 -0.00000 -2.89633 D48 0.26216 -0.00000 0.00000 -0.00000 -0.00000 0.26216 D49 -0.27479 0.00000 0.00000 -0.00000 -0.00000 -0.27479 D50 2.88369 -0.00000 0.00000 -0.00000 -0.00000 2.88369 D51 2.28131 0.00000 0.00000 -0.00000 -0.00000 2.28131 D52 -0.84339 -0.00000 0.00000 -0.00000 -0.00000 -0.84339 D53 0.05889 -0.00000 0.00000 0.00000 0.00000 0.05889 D54 3.08811 0.00000 0.00000 0.00000 0.00000 3.08812 D55 -2.51433 0.00000 0.00000 0.00000 0.00000 -2.51433 D56 0.51490 0.00000 0.00000 0.00000 0.00000 0.51490 D57 1.21944 -0.00000 0.00000 0.00000 0.00000 1.21944 D58 -2.03452 -0.00000 0.00000 0.00000 0.00000 -2.03451 D59 -0.22433 -0.00000 0.00000 -0.00000 -0.00000 -0.22434 D60 -2.56578 -0.00000 0.00000 -0.00000 -0.00000 -2.56578 D61 2.28271 -0.00000 0.00000 -0.00000 -0.00000 2.28270 D62 -0.05874 -0.00000 0.00000 -0.00000 -0.00000 -0.05874 D63 3.13203 -0.00000 0.00000 -0.00000 -0.00000 3.13203 D64 -0.20394 -0.00000 0.00000 -0.00000 -0.00000 -0.20394 D65 -0.02665 -0.00000 0.00000 0.00000 0.00000 -0.02665 D66 2.92057 0.00000 0.00000 0.00000 0.00000 2.92057 D67 -2.83768 0.00000 0.00000 0.00000 0.00000 -2.83768 D68 0.48450 0.00000 0.00000 0.00000 0.00000 0.48450 D69 0.49456 0.00000 0.00000 0.00000 0.00000 0.49456 D70 -2.46644 0.00000 0.00000 0.00000 0.00000 -2.46644 D71 -0.25981 0.00000 0.00000 -0.00000 -0.00000 -0.25981 D72 2.68904 0.00000 0.00000 -0.00000 -0.00000 2.68904 D73 2.77082 -0.00000 0.00000 -0.00000 -0.00000 2.77082 D74 -0.25483 -0.00000 0.00000 -0.00000 -0.00000 -0.25483 D75 -0.06914 -0.00000 0.00000 -0.00002 -0.00002 -0.06916 D76 3.05653 -0.00000 0.00000 -0.00002 -0.00002 3.05651 D77 1.26324 -0.00000 0.00000 -0.00002 -0.00002 1.26322 D78 -1.89428 -0.00000 0.00000 -0.00002 -0.00002 -1.89430 D79 -2.68466 -0.00000 0.00000 -0.00002 -0.00002 -2.68468 D80 0.44101 -0.00000 0.00000 -0.00002 -0.00002 0.44099 D81 0.00826 0.00000 0.00000 0.00000 0.00000 0.00826 D82 3.13970 0.00000 0.00000 0.00000 0.00000 3.13970 D83 -3.12139 -0.00000 0.00000 -0.00000 -0.00000 -3.12139 D84 0.01005 0.00000 0.00000 0.00000 0.00000 0.01005 D85 -2.95312 0.00000 0.00000 0.00001 0.00001 -2.95312 D86 0.18893 0.00000 0.00000 0.00001 0.00001 0.18894 D87 0.19904 0.00000 0.00000 0.00001 0.00001 0.19905 D88 -2.94209 0.00000 0.00000 0.00000 0.00000 -2.94208 D89 -3.13229 -0.00000 0.00000 -0.00000 -0.00000 -3.13229 D90 0.02182 -0.00000 0.00000 -0.00000 -0.00000 0.02182 D91 0.00884 -0.00000 0.00000 -0.00000 -0.00000 0.00884 D92 -3.12024 0.00000 0.00000 0.00000 0.00000 -3.12024 D93 3.13425 0.00000 0.00000 0.00000 0.00000 3.13425 D94 -0.00632 0.00000 0.00000 0.00000 0.00000 -0.00632 D95 -0.00689 0.00000 0.00000 0.00000 0.00000 -0.00689 D96 3.13573 0.00000 0.00000 0.00000 0.00000 3.13573 D97 -0.00478 0.00000 0.00000 0.00000 0.00000 -0.00477 D98 -3.14010 0.00000 0.00000 0.00000 0.00000 -3.14010 D99 3.12451 -0.00000 0.00000 -0.00000 -0.00000 3.12451 D100 -0.01082 -0.00000 0.00000 -0.00000 -0.00000 -0.01082 D101 -0.00135 -0.00000 0.00000 -0.00000 -0.00000 -0.00135 D102 -3.13954 0.00000 0.00000 -0.00000 -0.00000 -3.13954 D103 3.13399 -0.00000 0.00000 -0.00000 -0.00000 3.13399 D104 -0.00420 0.00000 0.00000 0.00000 0.00000 -0.00420 D105 0.00328 -0.00000 0.00000 -0.00000 -0.00000 0.00328 D106 -3.14003 -0.00000 0.00000 -0.00000 -0.00000 -3.14003 D107 3.14146 -0.00000 0.00000 -0.00000 -0.00000 3.14146 D108 -0.00185 -0.00000 0.00000 -0.00000 -0.00000 -0.00185 D109 0.00090 0.00000 0.00000 0.00000 0.00000 0.00090 D110 3.14146 0.00000 0.00000 0.00000 0.00000 3.14146 D111 -3.13897 0.00000 0.00000 0.00000 0.00000 -3.13897 D112 0.00159 -0.00000 0.00000 -0.00000 -0.00000 0.00159 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000092 0.000006 NO RMS Displacement 0.000020 0.000004 NO Predicted change in Energy=-8.071070D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.698588 5.255632 7.297017 2 9 0 -1.098347 8.020846 3.889178 3 9 0 3.916382 9.708285 4.006343 4 8 0 3.114787 5.639118 4.848448 5 1 0 3.293437 5.419488 3.912409 6 7 0 5.245594 7.458527 0.932369 7 7 0 4.379193 6.034001 2.446628 8 7 0 4.970332 7.082090 3.068873 9 7 0 2.057532 7.509887 8.469821 10 7 0 -0.507638 9.397679 15.390517 11 6 0 4.568165 6.309397 1.168465 12 6 0 5.475841 7.918197 2.150814 13 6 0 4.955340 7.170373 4.519005 14 6 0 3.553380 6.928338 5.047698 15 6 0 2.441464 8.032682 4.942321 16 6 0 1.081349 7.560683 4.600070 17 6 0 0.135993 8.437667 4.212781 18 6 0 0.376357 9.857388 4.376331 19 6 0 1.664935 10.258630 4.339068 20 6 0 2.680440 9.398548 4.454169 21 6 0 3.101055 7.551039 6.299578 22 6 0 2.320435 6.882270 7.360408 23 6 0 1.044180 5.475827 8.866482 24 6 0 1.333853 6.725492 9.339873 25 6 0 0.939460 7.282820 10.648350 26 6 0 0.403368 6.470799 11.655538 27 6 0 0.027335 7.009765 12.875260 28 6 0 0.189779 8.380480 13.107060 29 6 0 0.730917 9.201237 12.111685 30 6 0 1.101408 8.651347 10.894512 31 6 0 -0.195922 8.943271 14.369996 32 1 0 4.204465 5.657412 0.387776 33 1 0 5.989661 8.831488 2.410324 34 1 0 0.851257 6.506401 4.679716 35 1 0 -0.454265 10.488440 4.687099 36 1 0 3.741185 8.326400 6.707725 37 1 0 0.481594 4.685488 9.341272 38 1 0 0.286105 5.404492 11.497213 39 1 0 -0.385540 6.374023 13.650080 40 1 0 0.857327 10.262441 12.293571 41 1 0 1.521015 9.280569 10.118858 42 1 0 5.341372 8.145060 4.804008 43 1 0 5.601830 6.391980 4.932292 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.204096 0.000000 3 F 5.964333 5.292324 0.000000 4 O 2.854500 4.933896 4.231999 0.000000 5 H 3.745126 5.104446 4.334819 0.977917 0.000000 6 N 7.612013 7.021717 4.034542 4.815211 4.104781 7 N 5.596229 6.002662 4.018366 2.742880 1.924839 8 N 5.649553 6.195404 2.981033 2.948236 2.507543 9 N 2.566316 5.585959 5.311395 4.210928 5.164033 10 N 9.355679 11.598508 12.217522 11.763671 12.728752 11 C 6.848653 6.514653 4.475579 4.012961 3.153743 12 C 6.916669 6.800912 3.013190 4.248060 3.756281 13 C 4.689352 6.145496 2.789848 2.416798 2.489072 14 C 3.361195 4.916738 2.990702 1.376282 1.906064 15 C 3.715975 3.693172 2.420554 2.488238 2.935193 16 C 3.601079 2.338417 3.605844 2.808732 3.154509 17 C 4.698889 1.342406 3.993548 4.136322 4.378250 18 C 5.608463 2.405194 3.562429 5.051306 5.330997 19 C 5.812107 3.584105 2.341495 4.868411 5.123607 20 C 5.119528 4.061590 1.350569 3.804922 4.062288 21 C 2.868918 4.864744 3.252291 2.400294 3.206103 22 C 1.742603 5.003385 4.667244 2.913137 3.869776 23 C 1.714631 5.986744 7.055792 4.523127 5.441064 24 C 2.542987 6.107668 6.634233 4.952255 5.916332 25 C 3.989637 7.098151 7.672105 6.408796 7.374694 26 C 4.706478 8.060654 9.018468 7.374277 8.331495 27 C 6.081683 9.112580 10.053079 8.708660 9.671045 28 C 6.767406 9.314395 9.923391 9.180165 10.146023 29 C 6.299620 8.505830 8.723580 8.433632 9.385961 30 C 4.982919 7.369610 7.515854 7.048554 7.999979 31 C 8.198468 10.559961 11.175938 10.608398 11.573841 32 H 7.360601 6.779783 5.439355 4.591876 3.648234 33 H 7.421578 7.285878 2.759444 4.939694 4.600828 34 H 3.022029 2.592190 4.483356 2.429860 2.781076 35 H 6.231270 2.672179 4.491618 6.023296 6.351354 36 H 3.734848 5.608801 3.039369 3.327277 4.057636 37 H 2.446450 6.583780 8.092449 5.294203 6.157742 38 H 4.433838 8.163591 9.370949 7.229286 8.159261 39 H 6.779070 9.924481 11.073640 9.500584 10.453145 40 H 7.123301 8.915337 8.851162 9.049923 9.981619 41 H 4.918785 6.874364 6.579025 6.601326 7.521266 42 H 5.275772 6.505562 2.260650 3.352522 3.523879 43 H 4.703032 6.973784 3.833535 2.599849 2.704548 6 7 8 9 10 6 N 0.000000 7 N 2.252311 0.000000 8 N 2.186807 1.354668 0.000000 9 N 8.184104 6.621723 6.151232 0.000000 10 N 15.681136 14.238669 13.681849 7.618391 0.000000 11 C 1.354677 1.321081 2.090537 7.813723 15.413242 12 C 1.322467 2.200077 1.340690 7.195930 14.604130 13 C 3.609881 2.432701 1.452894 4.911366 12.369106 14 C 4.481141 2.871824 2.438676 3.779774 11.382592 15 C 4.926714 3.738717 3.287644 3.586639 10.941902 16 C 5.550081 4.224197 4.206875 3.991302 11.060433 17 C 6.150434 5.186680 5.149460 4.761877 11.237333 18 C 6.428442 5.862144 5.524158 5.009368 11.059162 19 C 5.680430 5.366192 4.757042 4.977233 11.295833 20 C 4.769357 4.270382 3.539580 4.481129 11.391556 21 C 5.780531 4.333621 3.761856 2.408441 9.953789 22 C 7.085783 5.394746 5.047688 1.301468 8.877382 23 C 9.194190 7.255922 7.183803 2.306864 7.768660 24 C 9.301891 7.567634 7.257863 1.376944 6.866001 25 C 10.628920 8.981066 8.587006 2.459193 5.390257 26 C 11.807163 10.040020 9.744826 3.736944 4.831835 27 C 13.040869 11.342273 10.981970 4.876445 3.509251 28 C 13.214930 11.691962 11.193958 5.074487 2.595237 29 C 12.181808 10.805306 10.209597 4.228917 3.510462 30 C 10.855477 9.431920 8.869710 2.845387 4.833229 31 C 14.573413 13.098177 12.564615 6.476473 1.159791 32 H 2.150476 2.100290 3.131220 8.565071 16.164026 33 H 2.150119 3.228136 2.129111 7.343417 14.526557 34 H 5.853149 4.201926 4.460158 4.102070 11.177090 35 H 7.467715 6.944355 6.606673 5.430459 10.758985 36 H 6.030853 4.880481 4.037369 2.570285 9.725791 37 H 10.054606 8.034046 8.076847 3.349663 7.731538 38 H 11.850381 9.953027 9.787401 4.090934 5.633239 39 H 13.950841 12.179311 11.880599 5.838995 3.490920 40 H 12.497829 11.280317 10.588980 4.861904 3.493138 41 H 10.078884 8.807526 8.150668 2.478405 5.649737 42 H 3.933203 3.307506 2.068397 4.962383 12.159529 43 H 4.154974 2.793120 2.085035 5.130875 12.479355 11 12 13 14 15 11 C 0.000000 12 C 2.092158 0.000000 13 C 3.480992 2.537419 0.000000 14 C 4.057256 3.614916 1.517758 0.000000 15 C 4.662034 4.124689 2.691160 1.570681 0.000000 16 C 5.049704 5.043633 3.894447 2.590592 1.479808 17 C 5.782866 5.747655 4.992586 3.828014 2.451823 18 C 6.360023 5.892209 5.311072 4.373047 2.813283 19 C 5.837628 4.978864 4.516245 3.893485 2.433465 20 C 4.888989 3.912947 3.184986 2.686306 1.470031 21 C 5.479271 4.794441 2.598792 1.469544 1.584042 22 C 6.612158 6.178156 3.885782 2.621241 2.680531 23 C 8.507220 8.408627 6.088450 4.794683 4.887633 24 C 8.798057 8.382194 6.045978 4.836342 4.719535 25 C 10.197219 9.653527 7.328629 6.190762 5.947863 26 C 11.284958 10.870360 8.493524 7.334539 7.187531 27 C 12.576117 12.063383 9.702475 8.585473 8.354993 28 C 12.883699 12.173557 9.895940 8.853013 8.476675 29 C 11.951622 11.107630 8.922945 7.939287 7.462659 30 C 10.587687 9.804357 7.595601 6.570096 6.132460 31 C 14.279854 13.510296 11.257028 10.248046 9.831889 32 H 1.080203 3.136216 4.463174 4.873811 5.430834 33 H 3.150208 1.079563 2.876744 4.063642 4.431568 34 H 5.116943 5.456675 4.160551 2.759513 2.219742 35 H 7.420916 6.942986 6.348358 5.372670 3.805409 36 H 5.952781 4.892965 2.757003 2.178426 2.211831 37 H 9.280729 9.332503 7.031595 5.735942 5.864774 38 H 11.217751 10.982134 8.579946 7.388737 7.383737 39 H 13.428852 12.998976 10.608284 9.477517 9.304202 40 H 12.375980 11.388665 9.316570 8.419479 7.843609 41 H 9.910728 8.999247 6.899701 5.948123 5.403794 42 H 4.145440 2.666268 1.086398 2.176399 2.905379 43 H 3.904059 3.175190 1.093001 2.120648 3.560887 16 17 18 19 20 16 C 0.000000 17 C 1.346399 0.000000 18 C 2.412866 1.449183 0.000000 19 C 2.772653 2.381075 1.350117 0.000000 20 C 2.440517 2.730526 2.350615 1.335754 0.000000 21 C 2.639628 3.732617 4.054887 3.638282 2.644947 22 C 3.100814 4.135046 4.640634 4.577989 3.861021 23 C 4.748714 5.590549 6.309162 6.614985 6.126467 24 C 4.819443 5.536558 5.946622 6.131943 5.729627 25 C 6.056322 6.587547 6.803213 7.013473 6.773123 26 C 7.171272 7.702901 8.028485 8.334864 8.100400 27 C 8.360217 8.780049 8.970093 9.279194 9.146585 28 C 8.592779 8.894626 8.856732 9.087421 9.061588 29 C 7.696660 7.957993 7.771226 7.899623 7.904247 30 C 6.388266 6.754495 6.668352 6.773091 6.673055 31 C 9.949594 10.175206 10.051689 10.286519 10.334619 32 H 5.578504 6.238024 6.942822 6.575190 5.731867 33 H 5.522812 6.137538 6.035465 4.945709 3.930624 34 H 1.082034 2.111733 3.398041 3.854521 3.429475 35 H 3.307181 2.186105 1.088457 2.159849 3.326936 36 H 3.478974 4.385719 4.370514 3.695249 2.711677 37 H 5.577227 6.363938 7.170096 7.581706 7.136641 38 H 7.269949 7.892125 8.399012 8.758018 8.443328 39 H 9.244599 9.674359 9.935630 10.295123 10.154445 40 H 8.157184 8.315605 7.942172 7.995397 8.094830 41 H 5.797270 6.124583 5.883841 5.863727 5.783329 42 H 4.304751 5.247012 5.269378 4.266092 2.962124 43 H 4.680917 5.880298 6.294737 5.549958 4.219309 21 22 23 24 25 21 C 0.000000 22 C 1.477153 0.000000 23 C 3.889247 2.423875 0.000000 24 C 3.612191 2.217251 1.367359 0.000000 25 C 4.863769 3.588606 2.539930 1.475897 0.000000 26 C 6.093500 4.721503 3.029759 2.508581 1.400429 27 C 7.278759 5.973956 4.411036 3.779784 2.421913 28 C 7.450189 6.309385 5.210519 4.270784 2.795020 29 C 6.490092 5.520761 4.950571 3.765075 2.421810 30 C 5.130563 4.135885 3.768303 2.485931 1.399889 31 C 8.828364 7.727489 6.621909 5.706216 4.230466 32 H 6.304977 7.325807 9.050350 9.461566 10.889517 33 H 5.010977 6.462662 8.797740 8.609902 9.786111 34 H 2.962569 3.079915 4.316053 4.690198 6.019568 35 H 4.885563 5.277311 6.696184 6.245434 6.910498 36 H 1.085143 2.128389 4.478821 3.909777 4.946437 37 H 4.932024 3.482960 1.080076 2.210874 2.943507 38 H 6.288642 4.841020 2.738706 2.738053 2.162304 39 H 8.220194 6.865900 5.072835 4.653786 3.404691 40 H 6.950825 6.156488 5.889951 4.632647 3.404650 41 H 4.480480 3.741652 4.033842 2.677736 2.146991 42 H 2.758371 4.154020 6.488017 6.216868 7.367267 43 H 3.076811 4.111410 6.090104 6.144398 7.429980 26 27 28 29 30 26 C 0.000000 27 C 1.385499 0.000000 28 C 2.408199 1.399635 0.000000 29 C 2.787589 2.425000 1.399015 0.000000 30 C 2.412719 2.787793 2.408279 1.386057 0.000000 31 C 3.720289 2.454083 1.435446 2.454699 3.721193 32 H 11.919412 13.236863 13.612971 12.730839 11.357117 33 H 11.056830 12.181252 12.176297 11.041173 9.793309 34 H 6.990276 8.252222 8.658514 7.906376 6.579290 35 H 8.089259 8.909495 8.703679 7.627976 6.657852 36 H 6.250210 7.318791 7.318941 6.247386 4.960161 37 H 2.923915 4.254138 5.283870 5.303710 4.304041 38 H 1.084356 2.131403 3.384877 3.871783 3.401476 39 H 2.147077 1.083965 2.156788 3.406799 3.871741 40 H 3.871655 3.406926 2.156191 1.084074 2.147689 41 H 3.391951 3.871096 3.392890 2.145205 1.083341 42 H 8.609907 9.730005 9.774201 8.704824 7.438270 43 H 8.498956 9.723549 10.003563 9.119287 7.804268 31 32 33 34 35 31 C 0.000000 32 H 15.022075 0.000000 33 H 13.465054 4.165620 0.000000 34 H 10.046713 5.512308 6.079422 0.000000 35 H 9.808811 7.970369 7.032310 4.190594 0.000000 36 H 8.636651 6.876037 4.876311 3.972015 5.134116 37 H 6.623882 9.745230 9.775795 5.018215 7.497427 38 H 4.583469 11.782916 11.262611 6.929060 8.530670 39 H 2.674934 14.052415 13.153495 9.056192 9.862463 40 H 2.676020 13.196878 11.227959 8.489916 7.722031 41 H 4.597153 10.724837 8.921433 6.142382 5.904633 42 H 11.081827 5.194618 2.573166 4.781400 6.252561 43 H 11.366322 4.810909 3.530146 4.758659 7.315559 36 37 38 39 40 36 H 0.000000 37 H 5.551284 0.000000 38 H 6.588954 2.281067 0.000000 39 H 8.308906 4.708385 2.454777 0.000000 40 H 6.577733 6.321365 4.955820 4.301701 0.000000 41 H 4.180362 4.774915 4.295211 4.955047 2.476677 42 H 2.493516 7.494855 8.824139 10.685836 8.982401 43 H 3.218096 6.969078 8.504720 10.575857 9.574926 41 42 43 41 H 0.000000 42 H 6.643203 0.000000 43 H 7.203990 1.776959 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3249900 0.0642609 0.0618946 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.0072767715 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2862.9731557245 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ 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-94797.chk" B after Tr= -0.000027 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= 36561243. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1782. Iteration 1 A*A^-1 deviation from orthogonality is 2.50D-15 for 2249 2166. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 445. Iteration 1 A^-1*A deviation from orthogonality is 2.10D-15 for 3306 2695. Error on total polarization charges = 0.00838 SCF Done: E(RwB97XD) = -1754.31092692 A.U. after 3 cycles NFock= 3 Conv=0.54D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001782 -0.000000326 0.000000154 2 9 -0.000000295 -0.000002450 -0.000000147 3 9 -0.000001395 0.000001100 -0.000000062 4 8 0.000001486 0.000000556 0.000000204 5 1 0.000001612 0.000000622 0.000000075 6 7 0.000000313 0.000001825 0.000000095 7 7 0.000001327 0.000001375 0.000000207 8 7 0.000000396 0.000001700 0.000000116 9 7 -0.000000044 0.000000041 -0.000000027 10 7 -0.000001751 -0.000001348 -0.000000197 11 6 0.000001047 0.000001405 0.000000183 12 6 0.000000082 0.000001981 0.000000224 13 6 0.000000427 0.000001774 0.000000202 14 6 0.000000535 0.000000926 0.000000070 15 6 -0.000000262 0.000000053 -0.000000108 16 6 0.000000186 -0.000000848 0.000000012 17 6 -0.000000263 -0.000001564 -0.000000051 18 6 -0.000001518 -0.000001466 -0.000000187 19 6 -0.000001822 -0.000000263 -0.000000225 20 6 -0.000001059 -0.000000021 -0.000000021 21 6 -0.000000100 0.000000630 -0.000000067 22 6 0.000000601 0.000000083 0.000000067 23 6 0.000001367 -0.000000678 0.000000093 24 6 0.000000495 -0.000000442 0.000000002 25 6 0.000000046 -0.000000646 -0.000000017 26 6 0.000000646 -0.000000983 0.000000021 27 6 0.000000102 -0.000001010 -0.000000057 28 6 -0.000000901 -0.000000994 -0.000000065 29 6 -0.000001394 -0.000000797 -0.000000037 30 6 -0.000000948 -0.000000509 -0.000000099 31 6 -0.000001042 -0.000001393 -0.000000385 32 1 0.000001595 0.000001085 0.000000175 33 1 -0.000000664 0.000002437 0.000000086 34 1 0.000000836 -0.000000930 0.000000014 35 1 -0.000001905 -0.000001929 -0.000000281 36 1 -0.000000553 0.000001111 0.000000036 37 1 0.000001891 -0.000001049 0.000000101 38 1 0.000001343 -0.000001087 0.000000008 39 1 0.000000539 -0.000001407 -0.000000068 40 1 -0.000002100 -0.000000641 -0.000000214 41 1 -0.000001271 -0.000000279 -0.000000118 42 1 -0.000000324 0.000002068 0.000000088 43 1 0.000000961 0.000002289 0.000000201 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002450 RMS 0.000000965 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 0.000000089 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= -3.00D-11 DEPred=-8.07D-12 R= 3.72D+00 Trust test= 3.72D+00 RLast= 4.92D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 0 0 -1 0 -1 0 0 -1 -1 0 0 0 -1 0 ITU= -1 0 -1 -1 0 0 0 -1 -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 0 0 ITU= 0 -1 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 ITU= 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 Eigenvalues --- 0.00221 0.00268 0.00364 0.00982 0.01164 Eigenvalues --- 0.01276 0.01558 0.01590 0.01688 0.01818 Eigenvalues --- 0.01867 0.01975 0.01990 0.02057 0.02102 Eigenvalues --- 0.02117 0.02144 0.02158 0.02165 0.02198 Eigenvalues --- 0.02212 0.02226 0.02257 0.02274 0.02391 Eigenvalues --- 0.02466 0.02530 0.02553 0.02601 0.02808 Eigenvalues --- 0.03241 0.03550 0.05079 0.05411 0.05500 Eigenvalues --- 0.05827 0.06322 0.06630 0.07126 0.07309 Eigenvalues --- 0.07927 0.08263 0.09242 0.10426 0.12347 Eigenvalues --- 0.13162 0.15153 0.15855 0.15914 0.15969 Eigenvalues --- 0.15994 0.16002 0.16010 0.16038 0.16131 Eigenvalues --- 0.16734 0.17801 0.19288 0.20636 0.20838 Eigenvalues --- 0.22017 0.22683 0.22863 0.22987 0.23846 Eigenvalues --- 0.24036 0.24290 0.24661 0.24779 0.25018 Eigenvalues --- 0.25125 0.25535 0.25858 0.26033 0.28261 Eigenvalues --- 0.29539 0.30095 0.30459 0.30981 0.32474 Eigenvalues --- 0.33237 0.34041 0.34414 0.34843 0.35014 Eigenvalues --- 0.35158 0.35204 0.35291 0.35391 0.35418 Eigenvalues --- 0.35447 0.35474 0.35625 0.35705 0.35792 Eigenvalues --- 0.36005 0.36223 0.36906 0.40672 0.42211 Eigenvalues --- 0.42425 0.42616 0.44231 0.45842 0.46643 Eigenvalues --- 0.46832 0.47933 0.48364 0.49100 0.50498 Eigenvalues --- 0.51287 0.51421 0.52036 0.52742 0.53523 Eigenvalues --- 0.55032 0.56215 0.56862 0.58200 0.61259 Eigenvalues --- 0.64732 0.68179 1.28582 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 217 216 215 214 213 212 211 210 209 208 RFO step: Lambda=-1.66900463D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.21486854D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00006607 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29304 -0.00000 0.00000 -0.00000 -0.00000 3.29304 R2 3.24018 -0.00000 0.00000 0.00000 0.00000 3.24018 R3 2.53678 0.00000 0.00000 0.00000 0.00000 2.53678 R4 2.55221 -0.00000 0.00000 -0.00000 -0.00000 2.55221 R5 1.84800 0.00000 0.00000 0.00000 0.00000 1.84800 R6 2.60080 0.00000 0.00000 -0.00000 -0.00000 2.60080 R7 2.55997 -0.00000 0.00000 -0.00000 -0.00000 2.55997 R8 2.49910 0.00000 0.00000 0.00000 0.00000 2.49910 R9 2.55995 -0.00000 0.00000 -0.00000 -0.00000 2.55995 R10 2.49648 -0.00000 0.00000 0.00000 0.00000 2.49648 R11 2.53354 -0.00000 0.00000 -0.00000 -0.00000 2.53354 R12 2.74557 -0.00000 0.00000 0.00000 0.00000 2.74557 R13 2.45942 0.00000 0.00000 -0.00000 -0.00000 2.45942 R14 2.60205 0.00000 0.00000 0.00000 0.00000 2.60205 R15 2.19169 0.00000 0.00000 -0.00000 -0.00000 2.19169 R16 2.04129 0.00000 0.00000 0.00000 0.00000 2.04129 R17 2.04008 0.00000 0.00000 0.00000 0.00000 2.04008 R18 2.86815 -0.00000 0.00000 -0.00000 -0.00000 2.86815 R19 2.05300 -0.00000 0.00000 0.00000 0.00000 2.05300 R20 2.06547 0.00000 0.00000 0.00000 0.00000 2.06547 R21 2.96816 0.00000 0.00000 0.00000 0.00000 2.96816 R22 2.77703 0.00000 0.00000 -0.00000 -0.00000 2.77703 R23 2.79643 -0.00000 0.00000 -0.00000 -0.00000 2.79643 R24 2.77796 -0.00000 0.00000 0.00000 0.00000 2.77796 R25 2.99341 -0.00000 0.00000 -0.00000 -0.00000 2.99340 R26 2.54433 -0.00000 0.00000 -0.00000 -0.00000 2.54433 R27 2.04475 -0.00000 0.00000 -0.00000 -0.00000 2.04475 R28 2.73856 -0.00000 0.00000 -0.00000 -0.00000 2.73856 R29 2.55135 -0.00000 0.00000 0.00000 0.00000 2.55135 R30 2.05689 -0.00000 0.00000 0.00000 0.00000 2.05689 R31 2.52421 0.00000 0.00000 0.00000 0.00000 2.52421 R32 2.79141 -0.00000 0.00000 0.00000 0.00000 2.79142 R33 2.05062 -0.00000 0.00000 0.00000 0.00000 2.05062 R34 2.58393 -0.00000 0.00000 -0.00000 -0.00000 2.58393 R35 2.04105 0.00000 0.00000 0.00000 0.00000 2.04105 R36 2.78904 -0.00000 0.00000 -0.00000 -0.00000 2.78904 R37 2.64643 -0.00000 0.00000 -0.00000 -0.00000 2.64643 R38 2.64541 -0.00000 0.00000 -0.00000 -0.00000 2.64541 R39 2.61821 -0.00000 0.00000 0.00000 0.00000 2.61821 R40 2.04914 0.00000 0.00000 0.00000 0.00000 2.04914 R41 2.64493 -0.00000 0.00000 -0.00000 -0.00000 2.64493 R42 2.04840 -0.00000 0.00000 0.00000 0.00000 2.04840 R43 2.64376 -0.00000 0.00000 -0.00000 -0.00000 2.64376 R44 2.71260 -0.00000 0.00000 -0.00000 -0.00000 2.71260 R45 2.61927 -0.00000 0.00000 0.00000 0.00000 2.61927 R46 2.04860 -0.00000 0.00000 -0.00000 -0.00000 2.04860 R47 2.04722 0.00000 0.00000 0.00000 0.00000 2.04722 A1 1.55382 0.00000 0.00000 -0.00000 -0.00000 1.55382 A2 1.86579 0.00000 0.00000 -0.00000 -0.00000 1.86579 A3 1.79398 -0.00000 0.00000 -0.00000 -0.00000 1.79398 A4 1.79334 0.00000 0.00000 0.00000 0.00000 1.79334 A5 1.90975 0.00000 0.00000 0.00000 0.00000 1.90975 A6 2.09552 0.00000 0.00000 0.00000 0.00000 2.09552 A7 2.27767 -0.00000 0.00000 -0.00000 -0.00000 2.27767 A8 1.94989 -0.00000 0.00000 -0.00000 -0.00000 1.94989 A9 2.00092 -0.00000 0.00000 -0.00000 -0.00000 2.00092 A10 2.15845 -0.00000 0.00000 -0.00000 -0.00000 2.15845 A11 2.12382 0.00000 0.00000 0.00000 0.00000 2.12382 A12 1.92676 -0.00000 0.00000 0.00000 0.00000 1.92676 A13 2.21229 -0.00000 0.00000 -0.00000 -0.00000 2.21229 A14 2.14413 0.00000 0.00000 -0.00000 -0.00000 2.14413 A15 1.92572 -0.00000 0.00000 -0.00000 -0.00000 1.92572 A16 1.88882 0.00000 0.00000 -0.00000 -0.00000 1.88882 A17 1.90501 0.00000 0.00000 0.00000 0.00000 1.90501 A18 1.96050 0.00000 0.00000 -0.00000 -0.00000 1.96050 A19 1.87661 0.00000 0.00000 0.00000 0.00000 1.87661 A20 1.90664 -0.00000 0.00000 0.00000 0.00000 1.90664 A21 1.97503 -0.00000 0.00000 -0.00000 -0.00000 1.97503 A22 2.00789 0.00000 0.00000 0.00000 0.00000 2.00789 A23 2.00664 -0.00000 0.00000 0.00000 0.00000 2.00664 A24 2.11579 0.00000 0.00000 -0.00000 -0.00000 2.11579 A25 2.11004 0.00000 0.00000 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2.19273 -0.00000 0.00000 -0.00000 -0.00000 2.19272 A45 2.02819 0.00000 0.00000 0.00000 0.00000 2.02819 A46 2.13288 -0.00000 0.00000 -0.00001 -0.00001 2.13287 A47 1.92906 -0.00000 0.00000 0.00000 0.00000 1.92906 A48 1.94456 0.00000 0.00000 0.00000 0.00000 1.94456 A49 1.99223 0.00000 0.00000 0.00000 0.00000 1.99223 A50 2.19576 -0.00000 0.00000 -0.00000 -0.00000 2.19576 A51 2.09509 0.00000 0.00000 0.00000 0.00000 2.09510 A52 1.93201 -0.00000 0.00000 0.00000 0.00000 1.93201 A53 2.10273 0.00000 0.00000 0.00000 0.00000 2.10273 A54 2.24839 -0.00000 0.00000 -0.00000 -0.00000 2.24839 A55 1.99678 0.00000 0.00000 0.00000 0.00000 1.99678 A56 2.07776 0.00000 0.00000 0.00000 0.00000 2.07776 A57 2.20861 -0.00000 0.00000 -0.00000 -0.00000 2.20861 A58 2.11876 -0.00000 0.00000 -0.00000 -0.00000 2.11876 A59 2.08764 0.00000 0.00000 0.00000 0.00000 2.08765 A60 2.07678 0.00000 0.00000 0.00000 0.00000 2.07678 A61 2.10771 -0.00000 0.00000 -0.00000 -0.00000 2.10771 A62 2.10200 -0.00000 0.00000 -0.00000 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0.00000 0.00001 0.00001 2.44869 D42 -0.10131 -0.00000 0.00000 0.00001 0.00001 -0.10130 D43 0.07858 0.00000 0.00000 -0.00001 -0.00001 0.07857 D44 2.67211 0.00000 0.00000 -0.00000 -0.00000 2.67211 D45 -2.39380 0.00000 0.00000 -0.00001 -0.00001 -2.39381 D46 0.19973 0.00000 0.00000 -0.00000 -0.00000 0.19973 D47 -2.89633 -0.00000 0.00000 0.00000 0.00000 -2.89633 D48 0.26216 0.00000 0.00000 0.00001 0.00001 0.26216 D49 -0.27479 -0.00000 0.00000 0.00000 0.00000 -0.27479 D50 2.88369 0.00000 0.00000 0.00001 0.00001 2.88370 D51 2.28131 -0.00000 0.00000 0.00000 0.00000 2.28131 D52 -0.84339 0.00000 0.00000 0.00001 0.00001 -0.84339 D53 0.05889 -0.00000 0.00000 -0.00000 -0.00000 0.05889 D54 3.08812 -0.00000 0.00000 -0.00000 -0.00000 3.08811 D55 -2.51433 -0.00000 0.00000 -0.00000 -0.00000 -2.51433 D56 0.51490 -0.00000 0.00000 -0.00000 -0.00000 0.51490 D57 1.21944 0.00000 0.00000 0.00000 0.00000 1.21944 D58 -2.03451 0.00000 0.00000 -0.00000 -0.00000 -2.03451 D59 -0.22434 0.00000 0.00000 0.00000 0.00000 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0.00000 0.00000 0.00006 0.00006 -1.89424 D79 -2.68468 0.00000 0.00000 0.00005 0.00005 -2.68462 D80 0.44099 0.00000 0.00000 0.00005 0.00005 0.44104 D81 0.00826 -0.00000 0.00000 -0.00000 -0.00000 0.00825 D82 3.13970 -0.00000 0.00000 -0.00001 -0.00001 3.13969 D83 -3.12139 0.00000 0.00000 0.00000 0.00000 -3.12139 D84 0.01005 -0.00000 0.00000 -0.00000 -0.00000 0.01005 D85 -2.95312 -0.00000 0.00000 0.00001 0.00001 -2.95311 D86 0.18894 -0.00000 0.00000 0.00001 0.00001 0.18895 D87 0.19905 -0.00000 0.00000 0.00001 0.00001 0.19906 D88 -2.94208 0.00000 0.00000 0.00001 0.00001 -2.94207 D89 -3.13229 0.00000 0.00000 0.00001 0.00001 -3.13228 D90 0.02182 0.00000 0.00000 0.00000 0.00000 0.02182 D91 0.00884 0.00000 0.00000 0.00000 0.00000 0.00885 D92 -3.12024 -0.00000 0.00000 0.00000 0.00000 -3.12023 D93 3.13425 -0.00000 0.00000 -0.00000 -0.00000 3.13425 D94 -0.00632 -0.00000 0.00000 -0.00000 -0.00000 -0.00632 D95 -0.00689 -0.00000 0.00000 -0.00000 -0.00000 -0.00689 D96 3.13573 -0.00000 0.00000 -0.00000 -0.00000 3.13573 D97 -0.00477 -0.00000 0.00000 -0.00000 -0.00000 -0.00478 D98 -3.14010 -0.00000 0.00000 -0.00000 -0.00000 -3.14010 D99 3.12451 0.00000 0.00000 -0.00000 -0.00000 3.12451 D100 -0.01082 0.00000 0.00000 -0.00000 -0.00000 -0.01082 D101 -0.00135 -0.00000 0.00000 0.00000 0.00000 -0.00135 D102 -3.13954 -0.00000 0.00000 -0.00000 -0.00000 -3.13954 D103 3.13399 0.00000 0.00000 -0.00000 -0.00000 3.13399 D104 -0.00420 -0.00000 0.00000 -0.00000 -0.00000 -0.00420 D105 0.00328 0.00000 0.00000 0.00000 0.00000 0.00328 D106 -3.14003 -0.00000 0.00000 0.00000 0.00000 -3.14003 D107 3.14146 0.00000 0.00000 0.00000 0.00000 3.14146 D108 -0.00185 0.00000 0.00000 0.00000 0.00000 -0.00185 D109 0.00090 -0.00000 0.00000 -0.00000 -0.00000 0.00090 D110 3.14146 -0.00000 0.00000 -0.00000 -0.00000 3.14146 D111 -3.13897 0.00000 0.00000 0.00000 0.00000 -3.13897 D112 0.00159 0.00000 0.00000 0.00000 0.00000 0.00159 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 0.000066 0.000004 NO Predicted change in Energy=-4.925486D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.698694 5.255589 7.297052 2 9 0 -1.098347 8.020893 3.889310 3 9 0 3.916409 9.708267 4.006340 4 8 0 3.114789 5.639107 4.848437 5 1 0 3.293407 5.419490 3.912389 6 7 0 5.245546 7.458538 0.932333 7 7 0 4.379126 6.034019 2.446589 8 7 0 4.970308 7.082082 3.068838 9 7 0 2.057568 7.509873 8.469824 10 7 0 -0.507787 9.397721 15.390437 11 6 0 4.568084 6.309426 1.168426 12 6 0 5.475830 7.918184 2.150780 13 6 0 4.955350 7.170346 4.518971 14 6 0 3.553399 6.928320 5.047692 15 6 0 2.441495 8.032680 4.942351 16 6 0 1.081364 7.560700 4.600137 17 6 0 0.136009 8.437697 4.212877 18 6 0 0.376396 9.857414 4.376422 19 6 0 1.664978 10.258640 4.339125 20 6 0 2.680475 9.398544 4.454198 21 6 0 3.101111 7.551015 6.299588 22 6 0 2.320498 6.882245 7.360424 23 6 0 1.044264 5.475793 8.866507 24 6 0 1.333899 6.725474 9.339880 25 6 0 0.939471 7.282815 10.648341 26 6 0 0.403396 6.470794 11.655538 27 6 0 0.027323 7.009773 12.875243 28 6 0 0.189712 8.380499 13.107016 29 6 0 0.730835 9.201255 12.111632 30 6 0 1.101365 8.651353 10.894476 31 6 0 -0.196031 8.943302 14.369933 32 1 0 4.204348 5.657464 0.387735 33 1 0 5.989682 8.831456 2.410294 34 1 0 0.851258 6.506421 4.679791 35 1 0 -0.454210 10.488477 4.687213 36 1 0 3.741258 8.326364 6.707729 37 1 0 0.481689 4.685449 9.341303 38 1 0 0.286176 5.404480 11.497234 39 1 0 -0.385541 6.374031 13.650069 40 1 0 0.857202 10.262467 12.293498 41 1 0 1.520960 9.280574 10.118816 42 1 0 5.341399 8.145026 4.803977 43 1 0 5.601842 6.391941 4.932234 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.204138 0.000000 3 F 5.964343 5.292325 0.000000 4 O 2.854492 4.933898 4.231996 0.000000 5 H 3.745119 5.104442 4.334808 0.977917 0.000000 6 N 7.612016 7.021747 4.034526 4.815218 4.104789 7 N 5.596218 6.002651 4.018336 2.742878 1.924838 8 N 5.649542 6.195411 2.981017 2.948237 2.507546 9 N 2.566316 5.585880 5.311395 4.210929 5.164031 10 N 9.355677 11.598291 12.217513 11.763673 12.728747 11 C 6.848651 6.514658 4.475550 4.012963 3.153747 12 C 6.916667 6.800944 3.013186 4.248066 3.756289 13 C 4.689332 6.145499 2.789844 2.416797 2.489075 14 C 3.361187 4.916738 2.990701 1.376282 1.906063 15 C 3.715992 3.693172 2.420554 2.488240 2.935189 16 C 3.601109 2.338417 3.605845 2.808735 3.154506 17 C 4.698928 1.342407 3.993549 4.136324 4.378245 18 C 5.608506 2.405194 3.562428 5.051308 5.330989 19 C 5.812141 3.584105 2.341495 4.868412 5.123597 20 C 5.119550 4.061591 1.350569 3.804921 4.062279 21 C 2.868917 4.864738 3.252297 2.400295 3.206103 22 C 1.742603 5.003365 4.667249 2.913137 3.869774 23 C 1.714631 5.986720 7.055797 4.523122 5.441057 24 C 2.542987 6.107589 6.634234 4.952254 5.916327 25 C 3.989636 7.098025 7.672102 6.408796 7.374689 26 C 4.706477 8.060542 9.018466 7.374279 8.331493 27 C 6.081682 9.112436 10.053074 8.708662 9.671042 28 C 6.767405 9.314211 9.923384 9.180165 10.146018 29 C 6.299620 8.505630 8.723572 8.433631 9.385953 30 C 4.982918 7.369435 7.515847 7.048552 7.999971 31 C 8.198467 10.559758 11.175930 10.608399 11.573835 32 H 7.360602 6.779779 5.439321 4.591877 3.648236 33 H 7.421577 7.285922 2.759460 4.939701 4.600837 34 H 3.022049 2.592190 4.483358 2.429866 2.781082 35 H 6.231322 2.672178 4.491617 6.023300 6.351347 36 H 3.734840 5.608795 3.039381 3.327279 4.057637 37 H 2.446451 6.583763 8.092455 5.294197 6.157733 38 H 4.433837 8.163519 9.370948 7.229288 8.159261 39 H 6.779069 9.924348 11.073636 9.500587 10.453145 40 H 7.123300 8.915112 8.851151 9.049922 9.981609 41 H 4.918785 6.874177 6.579016 6.601323 7.521255 42 H 5.275752 6.505563 2.260651 3.352521 3.523882 43 H 4.703002 6.973787 3.833533 2.599849 2.704555 6 7 8 9 10 6 N 0.000000 7 N 2.252311 0.000000 8 N 2.186807 1.354668 0.000000 9 N 8.184107 6.621717 6.151237 0.000000 10 N 15.681136 14.238666 13.681869 7.618393 0.000000 11 C 1.354677 1.321081 2.090537 7.813717 15.413229 12 C 1.322467 2.200077 1.340690 7.195939 14.604151 13 C 3.609880 2.432702 1.452894 4.911380 12.369149 14 C 4.481146 2.871817 2.438675 3.779775 11.382599 15 C 4.926721 3.738701 3.287641 3.586612 10.941851 16 C 5.550102 4.224187 4.206880 3.991245 11.060318 17 C 6.150454 5.186664 5.149463 4.761811 11.237169 18 C 6.428450 5.862120 5.524153 5.009314 11.059007 19 C 5.680428 5.366163 4.757032 4.977200 11.295733 20 C 4.769355 4.270356 3.539570 4.481109 11.391503 21 C 5.780534 4.333613 3.761854 2.408443 9.953793 22 C 7.085786 5.394739 5.047687 1.301467 8.877383 23 C 9.194192 7.255913 7.183798 2.306864 7.768657 24 C 9.301892 7.567627 7.257865 1.376944 6.866000 25 C 10.628921 8.981061 8.587014 2.459193 5.390256 26 C 11.807166 10.040018 9.744834 3.736944 4.831834 27 C 13.040872 11.342271 10.981982 4.876445 3.509250 28 C 13.214930 11.691957 11.193972 5.074488 2.595237 29 C 12.181806 10.805298 10.209611 4.228920 3.510462 30 C 10.855475 9.431911 8.869721 2.845389 4.833229 31 C 14.573414 13.098173 12.564632 6.476474 1.159791 32 H 2.150476 2.100291 3.131220 8.565059 16.163997 33 H 2.150119 3.228136 2.129111 7.343433 14.526592 34 H 5.853181 4.201929 4.460171 4.102005 11.176965 35 H 7.467722 6.944331 6.606668 5.430401 10.758793 36 H 6.030854 4.880475 4.037368 2.570301 9.725822 37 H 10.054607 8.034036 8.076841 3.349663 7.731532 38 H 11.850385 9.953027 9.787406 4.090932 5.633239 39 H 13.950846 12.179312 11.880611 5.838995 3.490920 40 H 12.497826 11.280308 10.588997 4.861907 3.493138 41 H 10.078880 8.807514 8.150679 2.478408 5.649737 42 H 3.933202 3.307506 2.068397 4.962398 12.159579 43 H 4.154970 2.793130 2.085036 5.130905 12.479435 11 12 13 14 15 11 C 0.000000 12 C 2.092157 0.000000 13 C 3.480992 2.537417 0.000000 14 C 4.057255 3.614923 1.517758 0.000000 15 C 4.662027 4.124702 2.691159 1.570681 0.000000 16 C 5.049707 5.043657 3.894449 2.590592 1.479808 17 C 5.782863 5.747680 4.992587 3.828014 2.451823 18 C 6.360008 5.892225 5.311071 4.373048 2.813284 19 C 5.837606 4.978873 4.516243 3.893486 2.433466 20 C 4.888969 3.912954 3.184983 2.686306 1.470031 21 C 5.479268 4.794446 2.598790 1.469543 1.584041 22 C 6.612155 6.178161 3.885782 2.621240 2.680526 23 C 8.507215 8.408629 6.088446 4.794679 4.887630 24 C 8.798051 8.382201 6.045989 4.836342 4.719514 25 C 10.197210 9.653537 7.328650 6.190764 5.947831 26 C 11.284954 10.870370 8.493542 7.334541 7.187504 27 C 12.576110 12.063397 9.702501 8.585477 8.354959 28 C 12.883688 12.173573 9.895974 8.853018 8.476630 29 C 11.951607 11.107647 8.922983 7.939292 7.462608 30 C 10.587672 9.804371 7.595634 6.570099 6.132413 31 C 14.279842 13.510314 11.257067 10.248052 9.831840 32 H 1.080203 3.136216 4.463175 4.873808 5.430822 33 H 3.150208 1.079563 2.876742 4.063652 4.431590 34 H 5.116960 5.456705 4.160556 2.759513 2.219742 35 H 7.420900 6.943001 6.348357 5.372671 3.805410 36 H 5.952777 4.892968 2.757002 2.178427 2.211831 37 H 9.280724 9.332504 7.031589 5.735936 5.864773 38 H 11.217751 10.982141 8.579955 7.388737 7.383720 39 H 13.428849 12.998990 10.608308 9.477520 9.304171 40 H 12.375961 11.388684 9.316614 8.419485 7.843551 41 H 9.910709 8.999261 6.899736 5.948126 5.403740 42 H 4.145439 2.666267 1.086398 2.176399 2.905376 43 H 3.904063 3.175182 1.093001 2.120648 3.560887 16 17 18 19 20 16 C 0.000000 17 C 1.346399 0.000000 18 C 2.412866 1.449183 0.000000 19 C 2.772654 2.381075 1.350117 0.000000 20 C 2.440518 2.730526 2.350615 1.335755 0.000000 21 C 2.639622 3.732613 4.054888 3.638286 2.644951 22 C 3.100797 4.135031 4.640629 4.577990 3.861023 23 C 4.748698 5.590535 6.309161 6.614990 6.126470 24 C 4.819392 5.536498 5.946577 6.131918 5.729612 25 C 6.056247 6.587450 6.803131 7.013422 6.773094 26 C 7.171208 7.702818 8.028416 8.334822 8.100377 27 C 8.360138 8.779941 8.969999 9.279136 9.146553 28 C 8.592678 8.894486 8.856603 9.087339 9.061544 29 C 7.696548 7.957837 7.771078 7.899528 7.904196 30 C 6.388163 6.754356 6.668223 6.773009 6.673010 31 C 9.949485 10.175052 10.051545 10.286427 10.334570 32 H 5.578500 6.238012 6.942796 6.575158 5.731841 33 H 5.522845 6.137576 6.035497 4.945736 3.930647 34 H 1.082034 2.111733 3.398041 3.854521 3.429476 35 H 3.307181 2.186105 1.088457 2.159849 3.326936 36 H 3.478969 4.385716 4.370516 3.695256 2.711684 37 H 5.577215 6.363930 7.170101 7.581715 7.136646 38 H 7.269908 7.892073 8.398972 8.757996 8.443315 39 H 9.244527 9.674261 9.935545 10.295071 10.154417 40 H 8.157058 8.315429 7.941999 7.995284 8.094771 41 H 5.797157 6.124431 5.883695 5.863632 5.783276 42 H 4.304751 5.247012 5.269376 4.266089 2.962122 43 H 4.680919 5.880299 6.294737 5.549958 4.219308 21 22 23 24 25 21 C 0.000000 22 C 1.477153 0.000000 23 C 3.889246 2.423874 0.000000 24 C 3.612191 2.217250 1.367359 0.000000 25 C 4.863771 3.588605 2.539929 1.475897 0.000000 26 C 6.093500 4.721502 3.029758 2.508580 1.400429 27 C 7.278760 5.973956 4.411034 3.779783 2.421912 28 C 7.450192 6.309385 5.210517 4.270783 2.795020 29 C 6.490097 5.520762 4.950569 3.765075 2.421810 30 C 5.130568 4.135886 3.768302 2.485931 1.399889 31 C 8.828368 7.727490 6.621907 5.706215 4.230465 32 H 6.304972 7.325802 9.050343 9.461554 10.889500 33 H 5.010986 6.462671 8.797745 8.609915 9.786130 34 H 2.962559 3.079887 4.316021 4.690133 6.019481 35 H 4.885565 5.277308 6.696188 6.245385 6.910403 36 H 1.085143 2.128391 4.478823 3.909788 4.946456 37 H 4.932024 3.482960 1.080076 2.210874 2.943505 38 H 6.288640 4.841018 2.738705 2.738052 2.162304 39 H 8.220195 6.865899 5.072834 4.653786 3.404691 40 H 6.950832 6.156489 5.889949 4.632648 3.404650 41 H 4.480486 3.741653 4.033841 2.677736 2.146991 42 H 2.758368 4.154019 6.488014 6.216880 7.367290 43 H 3.076811 4.111413 6.090103 6.144422 7.430023 26 27 28 29 30 26 C 0.000000 27 C 1.385499 0.000000 28 C 2.408199 1.399635 0.000000 29 C 2.787589 2.425000 1.399015 0.000000 30 C 2.412719 2.787793 2.408279 1.386057 0.000000 31 C 3.720289 2.454083 1.435446 2.454698 3.721193 32 H 11.919402 13.236848 13.612947 12.730809 11.357090 33 H 11.056847 12.181273 12.176325 11.041204 9.793336 34 H 6.990200 8.252131 8.658403 7.906256 6.579179 35 H 8.089179 8.909382 8.703522 7.627796 6.657699 36 H 6.250222 7.318808 7.318967 6.247419 4.960192 37 H 2.923914 4.254135 5.283866 5.303706 4.304037 38 H 1.084356 2.131403 3.384877 3.871783 3.401476 39 H 2.147077 1.083965 2.156788 3.406798 3.871741 40 H 3.871655 3.406926 2.156191 1.084074 2.147689 41 H 3.391951 3.871096 3.392890 2.145206 1.083341 42 H 8.609926 9.730033 9.774241 8.704869 7.438309 43 H 8.498993 9.723599 10.003628 9.119359 7.804330 31 32 33 34 35 31 C 0.000000 32 H 15.022048 0.000000 33 H 13.465086 4.165620 0.000000 34 H 10.046595 5.512321 6.079457 0.000000 35 H 9.808634 7.970343 7.032341 4.190593 0.000000 36 H 8.636679 6.876032 4.876318 3.972005 5.134118 37 H 6.623877 9.745223 9.775799 5.018188 7.497439 38 H 4.583469 11.782913 11.262621 6.929006 8.530627 39 H 2.674933 14.052404 13.153515 9.056108 9.862362 40 H 2.676019 13.196842 11.227995 8.489785 7.721817 41 H 4.597153 10.724804 8.921462 6.142265 5.904459 42 H 11.081873 5.194616 2.573164 4.781402 6.252558 43 H 11.366395 4.810916 3.530132 4.758663 7.315559 36 37 38 39 40 36 H 0.000000 37 H 5.551285 0.000000 38 H 6.588957 2.281068 0.000000 39 H 8.308920 4.708383 2.454778 0.000000 40 H 6.577772 6.321360 4.955819 4.301700 0.000000 41 H 4.180401 4.774912 4.295211 4.955047 2.476678 42 H 2.493513 7.494850 8.824147 10.685861 8.982456 43 H 3.218097 6.969072 8.504741 10.575903 9.575009 41 42 43 41 H 0.000000 42 H 6.643247 0.000000 43 H 7.204056 1.776960 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3249933 0.0642614 0.0618947 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.0096617487 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2862.9755406475 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ 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-94797.chk" B after Tr= 0.000059 -0.000026 0.000019 Rot= 1.000000 0.000001 0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36561243. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 226. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 1807 1314. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1807. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2491 1684. Error on total polarization charges = 0.00838 SCF Done: E(RwB97XD) = -1754.31092692 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 0.000001427 -0.000000271 0.000000096 2 9 -0.000000080 -0.000002398 -0.000000137 3 9 -0.000001275 0.000000986 -0.000000069 4 8 0.000001305 0.000000546 0.000000090 5 1 0.000001657 0.000000690 0.000000237 6 7 0.000000316 0.000001851 0.000000257 7 7 0.000001087 0.000001287 0.000000125 8 7 0.000000878 0.000001695 0.000000129 9 7 -0.000000040 0.000000041 0.000000048 10 7 -0.000001447 -0.000001432 -0.000000151 11 6 0.000001266 0.000001246 0.000000109 12 6 -0.000000233 0.000002277 -0.000000015 13 6 0.000000378 0.000001797 0.000000042 14 6 0.000000850 0.000001137 0.000000204 15 6 -0.000000445 -0.000000191 -0.000000047 16 6 0.000000167 -0.000000879 -0.000000114 17 6 -0.000000670 -0.000001552 -0.000000229 18 6 -0.000001527 -0.000001326 -0.000000156 19 6 -0.000001678 -0.000000610 -0.000000169 20 6 -0.000001142 0.000000373 0.000000024 21 6 0.000000098 0.000000641 0.000000142 22 6 0.000000447 0.000000156 -0.000000034 23 6 0.000001356 -0.000000742 0.000000088 24 6 0.000000521 -0.000000439 0.000000025 25 6 0.000000057 -0.000000704 -0.000000075 26 6 0.000000453 -0.000001013 0.000000017 27 6 0.000000166 -0.000001426 -0.000000089 28 6 -0.000000664 -0.000001025 -0.000000081 29 6 -0.000001261 -0.000000620 -0.000000314 30 6 -0.000000845 -0.000000426 -0.000000066 31 6 -0.000001622 -0.000001143 -0.000000164 32 1 0.000001650 0.000001055 0.000000233 33 1 -0.000000652 0.000002369 0.000000108 34 1 0.000000865 -0.000001100 0.000000001 35 1 -0.000001934 -0.000001977 -0.000000261 36 1 -0.000000473 0.000001050 -0.000000007 37 1 0.000001997 -0.000001022 0.000000083 38 1 0.000001324 -0.000001000 0.000000077 39 1 0.000000570 -0.000001416 -0.000000040 40 1 -0.000002063 -0.000000610 -0.000000189 41 1 -0.000001342 -0.000000290 -0.000000084 42 1 -0.000000258 0.000002097 0.000000141 43 1 0.000000817 0.000002316 0.000000219 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002398 RMS 0.000000967 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000327 RMS 0.000000072 Search for a local minimum. Step number 218 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 218 DE= 1.27D-11 DEPred=-4.93D-11 R=-2.59D-01 Trust test=-2.59D-01 RLast= 1.58D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 0 0 0 -1 0 -1 0 0 -1 -1 0 0 0 -1 ITU= 0 -1 0 -1 -1 0 0 0 -1 -1 0 -1 0 0 0 -1 -1 0 -1 0 ITU= -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 0 ITU= 0 0 -1 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 ITU= -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 Eigenvalues --- 0.00221 0.00268 0.00364 0.00982 0.01164 Eigenvalues --- 0.01276 0.01558 0.01590 0.01688 0.01818 Eigenvalues --- 0.01867 0.01975 0.01990 0.02057 0.02102 Eigenvalues --- 0.02117 0.02144 0.02158 0.02165 0.02198 Eigenvalues --- 0.02212 0.02226 0.02257 0.02274 0.02391 Eigenvalues --- 0.02466 0.02530 0.02553 0.02601 0.02808 Eigenvalues --- 0.03241 0.03550 0.05079 0.05411 0.05500 Eigenvalues --- 0.05827 0.06322 0.06630 0.07126 0.07309 Eigenvalues --- 0.07927 0.08263 0.09242 0.10426 0.12347 Eigenvalues --- 0.13162 0.15153 0.15855 0.15914 0.15969 Eigenvalues --- 0.15994 0.16002 0.16010 0.16038 0.16131 Eigenvalues --- 0.16734 0.17801 0.19288 0.20636 0.20838 Eigenvalues --- 0.22017 0.22683 0.22863 0.22987 0.23846 Eigenvalues --- 0.24036 0.24290 0.24661 0.24779 0.25018 Eigenvalues --- 0.25125 0.25535 0.25858 0.26033 0.28261 Eigenvalues --- 0.29539 0.30095 0.30459 0.30981 0.32474 Eigenvalues --- 0.33237 0.34041 0.34414 0.34843 0.35014 Eigenvalues --- 0.35158 0.35204 0.35291 0.35391 0.35418 Eigenvalues --- 0.35447 0.35474 0.35625 0.35705 0.35792 Eigenvalues --- 0.36005 0.36223 0.36906 0.40672 0.42211 Eigenvalues --- 0.42425 0.42616 0.44231 0.45842 0.46643 Eigenvalues --- 0.46832 0.47933 0.48364 0.49100 0.50498 Eigenvalues --- 0.51287 0.51421 0.52036 0.52742 0.53523 Eigenvalues --- 0.55032 0.56215 0.56862 0.58200 0.61259 Eigenvalues --- 0.64732 0.68179 1.28582 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 218 217 216 215 214 213 212 211 210 209 RFO step: Lambda=-8.85018926D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.21486835D-03 Quartic linear search produced a step of -0.63249. Iteration 1 RMS(Cart)= 0.00004695 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29304 0.00000 0.00000 -0.00000 -0.00000 3.29304 R2 3.24018 0.00000 -0.00000 -0.00000 -0.00000 3.24018 R3 2.53678 -0.00000 -0.00000 0.00000 -0.00000 2.53678 R4 2.55221 0.00000 0.00000 -0.00000 0.00000 2.55221 R5 1.84800 -0.00000 -0.00000 0.00000 -0.00000 1.84800 R6 2.60080 -0.00000 0.00000 0.00000 0.00000 2.60080 R7 2.55997 0.00000 0.00000 0.00000 0.00000 2.55997 R8 2.49910 -0.00000 -0.00000 -0.00000 -0.00000 2.49910 R9 2.55995 0.00000 0.00000 -0.00000 0.00000 2.55995 R10 2.49648 -0.00000 -0.00000 -0.00000 -0.00000 2.49648 R11 2.53354 0.00000 0.00000 0.00000 0.00000 2.53354 R12 2.74557 0.00000 -0.00000 0.00000 -0.00000 2.74557 R13 2.45942 0.00000 0.00000 0.00000 0.00000 2.45942 R14 2.60205 -0.00000 -0.00000 0.00000 -0.00000 2.60205 R15 2.19169 -0.00000 0.00000 0.00000 0.00000 2.19169 R16 2.04129 -0.00000 -0.00000 -0.00000 -0.00000 2.04129 R17 2.04008 -0.00000 -0.00000 -0.00000 -0.00000 2.04008 R18 2.86815 0.00000 0.00000 -0.00000 0.00000 2.86815 R19 2.05300 0.00000 -0.00000 -0.00000 -0.00000 2.05300 R20 2.06547 -0.00000 -0.00000 -0.00000 -0.00000 2.06547 R21 2.96816 -0.00000 -0.00000 -0.00000 -0.00000 2.96816 R22 2.77703 0.00000 0.00000 0.00000 0.00000 2.77703 R23 2.79643 0.00000 0.00000 -0.00000 -0.00000 2.79643 R24 2.77796 -0.00000 -0.00000 -0.00000 -0.00000 2.77796 R25 2.99340 0.00000 0.00000 0.00000 0.00000 2.99341 R26 2.54433 0.00000 0.00000 -0.00000 0.00000 2.54433 R27 2.04475 0.00000 0.00000 -0.00000 -0.00000 2.04475 R28 2.73856 0.00000 0.00000 -0.00000 0.00000 2.73856 R29 2.55135 0.00000 -0.00000 0.00000 0.00000 2.55135 R30 2.05689 -0.00000 -0.00000 -0.00000 -0.00000 2.05689 R31 2.52421 -0.00000 -0.00000 0.00000 0.00000 2.52421 R32 2.79142 0.00000 -0.00000 -0.00000 -0.00000 2.79141 R33 2.05062 -0.00000 -0.00000 -0.00000 -0.00000 2.05062 R34 2.58393 0.00000 0.00000 0.00000 0.00000 2.58393 R35 2.04105 -0.00000 -0.00000 -0.00000 -0.00000 2.04105 R36 2.78904 0.00000 0.00000 0.00000 0.00000 2.78904 R37 2.64643 0.00000 0.00000 0.00000 0.00000 2.64643 R38 2.64541 0.00000 0.00000 0.00000 0.00000 2.64541 R39 2.61821 -0.00000 -0.00000 -0.00000 -0.00000 2.61821 R40 2.04914 -0.00000 -0.00000 -0.00000 -0.00000 2.04914 R41 2.64493 0.00000 0.00000 -0.00000 0.00000 2.64493 R42 2.04840 -0.00000 -0.00000 -0.00000 -0.00000 2.04840 R43 2.64376 0.00000 0.00000 -0.00000 0.00000 2.64376 R44 2.71260 0.00000 0.00000 -0.00000 -0.00000 2.71260 R45 2.61927 -0.00000 -0.00000 -0.00000 -0.00000 2.61927 R46 2.04860 0.00000 0.00000 -0.00000 -0.00000 2.04860 R47 2.04722 -0.00000 -0.00000 -0.00000 -0.00000 2.04722 A1 1.55382 0.00000 0.00000 0.00000 0.00000 1.55382 A2 1.86579 -0.00000 0.00000 -0.00000 0.00000 1.86579 A3 1.79398 0.00000 0.00000 -0.00000 0.00000 1.79398 A4 1.79334 -0.00000 -0.00000 0.00000 -0.00000 1.79334 A5 1.90975 -0.00000 -0.00000 0.00000 -0.00000 1.90975 A6 2.09552 -0.00000 -0.00000 -0.00000 -0.00000 2.09552 A7 2.27767 0.00000 0.00000 0.00000 0.00000 2.27767 A8 1.94989 0.00000 0.00000 0.00000 0.00000 1.94989 A9 2.00092 -0.00000 0.00000 0.00000 0.00000 2.00092 A10 2.15845 0.00000 0.00000 0.00000 0.00000 2.15845 A11 2.12382 -0.00000 -0.00000 -0.00000 -0.00000 2.12382 A12 1.92676 -0.00000 -0.00000 -0.00000 -0.00000 1.92676 A13 2.21229 0.00000 0.00000 0.00000 0.00000 2.21229 A14 2.14413 -0.00000 0.00000 0.00000 0.00000 2.14413 A15 1.92572 0.00000 0.00000 -0.00000 -0.00000 1.92572 A16 1.88882 -0.00000 0.00000 0.00000 0.00000 1.88882 A17 1.90501 -0.00000 -0.00000 0.00000 -0.00000 1.90501 A18 1.96050 -0.00000 0.00000 0.00000 0.00000 1.96050 A19 1.87661 -0.00000 -0.00000 0.00000 -0.00000 1.87661 A20 1.90664 0.00000 -0.00000 0.00000 -0.00000 1.90664 A21 1.97503 0.00000 0.00000 -0.00000 -0.00000 1.97503 A22 2.00789 -0.00000 -0.00000 -0.00000 -0.00000 2.00789 A23 2.00664 -0.00000 -0.00000 -0.00000 -0.00000 2.00664 A24 2.11579 0.00000 0.00000 0.00000 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0.00000 -0.00000 0.00000 3.13425 D94 -0.00632 0.00000 0.00000 -0.00000 0.00000 -0.00632 D95 -0.00689 0.00000 0.00000 -0.00000 0.00000 -0.00689 D96 3.13573 -0.00000 0.00000 0.00000 0.00000 3.13573 D97 -0.00478 0.00000 0.00000 -0.00000 0.00000 -0.00478 D98 -3.14010 0.00000 0.00000 -0.00000 -0.00000 -3.14010 D99 3.12451 -0.00000 0.00000 0.00000 0.00000 3.12451 D100 -0.01082 -0.00000 0.00000 0.00000 0.00000 -0.01082 D101 -0.00135 -0.00000 -0.00000 -0.00000 -0.00000 -0.00135 D102 -3.13954 -0.00000 0.00000 -0.00000 -0.00000 -3.13954 D103 3.13399 -0.00000 0.00000 0.00000 0.00000 3.13399 D104 -0.00420 -0.00000 0.00000 -0.00000 0.00000 -0.00420 D105 0.00328 0.00000 -0.00000 0.00000 -0.00000 0.00328 D106 -3.14003 0.00000 -0.00000 -0.00000 -0.00000 -3.14003 D107 3.14146 -0.00000 -0.00000 0.00000 0.00000 3.14146 D108 -0.00185 0.00000 -0.00000 0.00000 0.00000 -0.00185 D109 0.00090 -0.00000 0.00000 -0.00000 0.00000 0.00090 D110 3.14146 0.00000 0.00000 -0.00000 -0.00000 3.14146 D111 -3.13897 -0.00000 -0.00000 0.00000 0.00000 -3.13897 D112 0.00159 -0.00000 -0.00000 -0.00000 -0.00000 0.00159 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000202 0.000006 NO RMS Displacement 0.000047 0.000004 NO Predicted change in Energy=-2.982232D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.698622 5.255621 7.297027 2 9 0 -1.098347 8.020852 3.889222 3 9 0 3.916388 9.708279 4.006339 4 8 0 3.114794 5.639114 4.848448 5 1 0 3.293432 5.419488 3.912406 6 7 0 5.245570 7.458535 0.932356 7 7 0 4.379170 6.034009 2.446616 8 7 0 4.970324 7.082089 3.068861 9 7 0 2.057551 7.509882 8.469825 10 7 0 -0.507696 9.397694 15.390487 11 6 0 4.568133 6.309410 1.168453 12 6 0 5.475833 7.918197 2.150801 13 6 0 4.955346 7.170367 4.518994 14 6 0 3.553390 6.928333 5.047698 15 6 0 2.441475 8.032679 4.942329 16 6 0 1.081356 7.560684 4.600091 17 6 0 0.135998 8.437669 4.212812 18 6 0 0.376367 9.857390 4.376359 19 6 0 1.664946 10.258629 4.339084 20 6 0 2.680450 9.398545 4.454177 21 6 0 3.101075 7.551033 6.299582 22 6 0 2.320460 6.882263 7.360415 23 6 0 1.044209 5.475818 8.866490 24 6 0 1.333873 6.725486 9.339877 25 6 0 0.939468 7.282818 10.648349 26 6 0 0.403367 6.470800 11.655534 27 6 0 0.027318 7.009770 12.875249 28 6 0 0.189756 8.380487 13.107046 29 6 0 0.730904 9.201241 12.111674 30 6 0 1.101411 8.651347 10.894507 31 6 0 -0.195963 8.943282 14.369974 32 1 0 4.204418 5.657432 0.387764 33 1 0 5.989663 8.831482 2.410312 34 1 0 0.851261 6.506402 4.679740 35 1 0 -0.454251 10.488444 4.687134 36 1 0 3.741207 8.326394 6.707725 37 1 0 0.481624 4.685478 9.341281 38 1 0 0.286108 5.404492 11.497212 39 1 0 -0.385566 6.374030 13.650066 40 1 0 0.857309 10.262445 12.293557 41 1 0 1.521025 9.280567 10.118856 42 1 0 5.341383 8.145051 4.803996 43 1 0 5.601838 6.391970 4.932272 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.204101 0.000000 3 F 5.964334 5.292324 0.000000 4 O 2.854496 4.933898 4.231998 0.000000 5 H 3.745121 5.104445 4.334815 0.977917 0.000000 6 N 7.612010 7.021719 4.034531 4.815213 4.104783 7 N 5.596223 6.002653 4.018353 2.742879 1.924838 8 N 5.649549 6.195404 2.981026 2.948237 2.507544 9 N 2.566316 5.585938 5.311396 4.210927 5.164031 10 N 9.355678 11.598434 12.217521 11.763671 12.728749 11 C 6.848648 6.514646 4.475565 4.012961 3.153744 12 C 6.916666 6.800918 3.013185 4.248061 3.756284 13 C 4.689347 6.145497 2.789846 2.416797 2.489073 14 C 3.361192 4.916739 2.990701 1.376282 1.906063 15 C 3.715977 3.693171 2.420554 2.488238 2.935190 16 C 3.601083 2.338417 3.605844 2.808733 3.154506 17 C 4.698894 1.342407 3.993548 4.136323 4.378247 18 C 5.608470 2.405194 3.562429 5.051307 5.330993 19 C 5.812112 3.584105 2.341495 4.868412 5.123603 20 C 5.119531 4.061590 1.350569 3.804921 4.062284 21 C 2.868918 4.864741 3.252292 2.400294 3.206102 22 C 1.742603 5.003379 4.667245 2.913136 3.869774 23 C 1.714631 5.986730 7.055793 4.523124 5.441060 24 C 2.542987 6.107643 6.634234 4.952253 5.916328 25 C 3.989637 7.098111 7.672105 6.408795 7.374691 26 C 4.706477 8.060608 9.018468 7.374276 8.331492 27 C 6.081682 9.112524 10.053078 8.708659 9.671043 28 C 6.767406 9.314334 9.923391 9.180164 10.146020 29 C 6.299620 8.505773 8.723580 8.433630 9.385957 30 C 4.982919 7.369564 7.515854 7.048552 7.999975 31 C 8.198467 10.559892 11.175937 10.608397 11.573838 32 H 7.360596 6.779770 5.439338 4.591875 3.648234 33 H 7.421577 7.285889 2.759447 4.939696 4.600831 34 H 3.022030 2.592190 4.483357 2.429863 2.781076 35 H 6.231280 2.672178 4.491618 6.023297 6.351350 36 H 3.734847 5.608796 3.039372 3.327278 4.057637 37 H 2.446450 6.583766 8.092449 5.294200 6.157737 38 H 4.433837 8.163551 9.370949 7.229286 8.159259 39 H 6.779069 9.924422 11.073639 9.500584 10.453143 40 H 7.123301 8.915278 8.851161 9.049922 9.981615 41 H 4.918785 6.874324 6.579025 6.601324 7.521262 42 H 5.275767 6.505564 2.260652 3.352521 3.523880 43 H 4.703026 6.973786 3.833535 2.599848 2.704549 6 7 8 9 10 6 N 0.000000 7 N 2.252311 0.000000 8 N 2.186807 1.354668 0.000000 9 N 8.184103 6.621719 6.151232 0.000000 10 N 15.681134 14.238667 13.681857 7.618392 0.000000 11 C 1.354677 1.321081 2.090537 7.813718 15.413235 12 C 1.322467 2.200077 1.340690 7.195932 14.604137 13 C 3.609881 2.432702 1.452894 4.911370 12.369123 14 C 4.481140 2.871820 2.438675 3.779774 11.382595 15 C 4.926710 3.738706 3.287640 3.586634 10.941887 16 C 5.550080 4.224188 4.206874 3.991288 11.060396 17 C 6.150432 5.186669 5.149459 4.761860 11.237278 18 C 6.428436 5.862130 5.524154 5.009355 11.059110 19 C 5.680422 5.366177 4.757036 4.977225 11.295800 20 C 4.769350 4.270368 3.539574 4.481125 11.391539 21 C 5.780530 4.333616 3.761855 2.408442 9.953791 22 C 7.085781 5.394742 5.047687 1.301468 8.877383 23 C 9.194188 7.255917 7.183801 2.306864 7.768659 24 C 9.301888 7.567629 7.257863 1.376944 6.866000 25 C 10.628918 8.981062 8.587009 2.459193 5.390256 26 C 11.807162 10.040018 9.744830 3.736945 4.831834 27 C 13.040868 11.342271 10.981975 4.876446 3.509251 28 C 13.214928 11.691959 11.193963 5.074488 2.595237 29 C 12.181805 10.805301 10.209600 4.228918 3.510462 30 C 10.855473 9.431915 8.869712 2.845387 4.833229 31 C 14.573411 13.098174 12.564621 6.476474 1.159791 32 H 2.150476 2.100290 3.131220 8.565064 16.164012 33 H 2.150119 3.228136 2.129111 7.343421 14.526570 34 H 5.853152 4.201921 4.460160 4.102054 11.177050 35 H 7.467708 6.944341 6.606669 5.430445 10.758920 36 H 6.030852 4.880479 4.037370 2.570289 9.725802 37 H 10.054603 8.034040 8.076845 3.349663 7.731535 38 H 11.850381 9.953026 9.787405 4.090935 5.633239 39 H 13.950842 12.179310 11.880606 5.838996 3.490920 40 H 12.497825 11.280311 10.588984 4.861905 3.493138 41 H 10.078879 8.807519 8.150668 2.478404 5.649737 42 H 3.933203 3.307506 2.068397 4.962388 12.159549 43 H 4.154974 2.793123 2.085035 5.130885 12.479385 11 12 13 14 15 11 C 0.000000 12 C 2.092157 0.000000 13 C 3.480992 2.537418 0.000000 14 C 4.057253 3.614917 1.517758 0.000000 15 C 4.662024 4.124689 2.691160 1.570680 0.000000 16 C 5.049696 5.043636 3.894448 2.590593 1.479808 17 C 5.782856 5.747658 4.992586 3.828015 2.451823 18 C 6.360009 5.892209 5.311072 4.373047 2.813283 19 C 5.837613 4.978862 4.516245 3.893485 2.433466 20 C 4.888975 3.912944 3.184985 2.686305 1.470031 21 C 5.479267 4.794441 2.598792 1.469544 1.584042 22 C 6.612154 6.178156 3.885782 2.621240 2.680530 23 C 8.507214 8.408626 6.088450 4.794681 4.887631 24 C 8.798052 8.382195 6.045982 4.836342 4.719529 25 C 10.197213 9.653529 7.328636 6.190762 5.947855 26 C 11.284954 10.870364 8.493534 7.334540 7.187522 27 C 12.576112 12.063389 9.702488 8.585475 8.354982 28 C 12.883693 12.173562 9.895953 8.853015 8.476662 29 C 11.951614 11.107634 8.922956 7.939288 7.462646 30 C 10.587679 9.804360 7.595610 6.570096 6.132450 31 C 14.279847 13.510302 11.257043 10.248049 9.831875 32 H 1.080203 3.136216 4.463174 4.873808 5.430822 33 H 3.150208 1.079563 2.876744 4.063645 4.431573 34 H 5.116940 5.456680 4.160553 2.759514 2.219742 35 H 7.420902 6.942986 6.348358 5.372670 3.805409 36 H 5.952778 4.892966 2.757006 2.178427 2.211830 37 H 9.280723 9.332502 7.031594 5.735939 5.864772 38 H 11.217748 10.982138 8.579955 7.388739 7.383729 39 H 13.428848 12.998982 10.608298 9.477519 9.304190 40 H 12.375971 11.388669 9.316582 8.419480 7.843596 41 H 9.910719 8.999247 6.899708 5.948122 5.403784 42 H 4.145440 2.666268 1.086398 2.176399 2.905379 43 H 3.904061 3.175189 1.093001 2.120648 3.560887 16 17 18 19 20 16 C 0.000000 17 C 1.346399 0.000000 18 C 2.412866 1.449183 0.000000 19 C 2.772654 2.381075 1.350117 0.000000 20 C 2.440517 2.730526 2.350615 1.335755 0.000000 21 C 2.639626 3.732615 4.054886 3.638282 2.644947 22 C 3.100810 4.135041 4.640632 4.577989 3.861022 23 C 4.748706 5.590540 6.309157 6.614983 6.126466 24 C 4.819428 5.536539 5.946608 6.131935 5.729622 25 C 6.056300 6.587517 6.803187 7.013457 6.773115 26 C 7.171248 7.702868 8.028456 8.334847 8.100392 27 C 8.360188 8.780007 8.970056 9.279171 9.146574 28 C 8.592748 8.894580 8.856690 9.087395 9.061575 29 C 7.696630 7.957950 7.771185 7.899598 7.904234 30 C 6.388241 6.754460 6.668319 6.773071 6.673045 31 C 9.949559 10.175155 10.051641 10.286489 10.334604 32 H 5.578492 6.238008 6.942802 6.575170 5.731851 33 H 5.522820 6.137548 6.035472 4.945715 3.930628 34 H 1.082034 2.111733 3.398041 3.854522 3.429475 35 H 3.307181 2.186105 1.088457 2.159849 3.326936 36 H 3.478971 4.385716 4.370510 3.695247 2.711677 37 H 5.577219 6.363929 7.170091 7.581704 7.136639 38 H 7.269929 7.892096 8.398988 8.758004 8.443321 39 H 9.244569 9.674317 9.935592 10.295100 10.154434 40 H 8.157153 8.315560 7.942129 7.995370 8.094817 41 H 5.797247 6.124551 5.883811 5.863709 5.783319 42 H 4.304752 5.247014 5.269379 4.266092 2.962125 43 H 4.680918 5.880299 6.294737 5.549959 4.219309 21 22 23 24 25 21 C 0.000000 22 C 1.477153 0.000000 23 C 3.889246 2.423875 0.000000 24 C 3.612191 2.217251 1.367359 0.000000 25 C 4.863770 3.588606 2.539929 1.475897 0.000000 26 C 6.093501 4.721503 3.029758 2.508580 1.400429 27 C 7.278761 5.973957 4.411035 3.779784 2.421913 28 C 7.450191 6.309385 5.210518 4.270784 2.795020 29 C 6.490093 5.520761 4.950571 3.765075 2.421810 30 C 5.130564 4.135885 3.768303 2.485931 1.399889 31 C 8.828366 7.727490 6.621908 5.706215 4.230465 32 H 6.304972 7.325801 9.050343 9.461558 10.889507 33 H 5.010979 6.462664 8.797741 8.609905 9.786117 34 H 2.962567 3.079908 4.316041 4.690180 6.019542 35 H 4.885562 5.277309 6.696180 6.245419 6.910468 36 H 1.085143 2.128389 4.478822 3.909780 4.946443 37 H 4.932024 3.482960 1.080076 2.210874 2.943506 38 H 6.288643 4.841021 2.738704 2.738053 2.162304 39 H 8.220196 6.865900 5.072833 4.653786 3.404691 40 H 6.950826 6.156488 5.889951 4.632647 3.404650 41 H 4.480480 3.741652 4.033843 2.677736 2.146991 42 H 2.758372 4.154021 6.488018 6.216873 7.367276 43 H 3.076813 4.111412 6.090107 6.144407 7.429996 26 27 28 29 30 26 C 0.000000 27 C 1.385499 0.000000 28 C 2.408199 1.399635 0.000000 29 C 2.787589 2.425000 1.399015 0.000000 30 C 2.412719 2.787793 2.408279 1.386057 0.000000 31 C 3.720289 2.454083 1.435446 2.454698 3.721193 32 H 11.919404 13.236853 13.612959 12.730826 11.357104 33 H 11.056838 12.181261 12.176307 11.041182 9.793316 34 H 6.990249 8.252190 8.658479 7.906344 6.579262 35 H 8.089226 8.909451 8.703628 7.627927 6.657814 36 H 6.250217 7.318799 7.318950 6.247394 4.960167 37 H 2.923913 4.254135 5.283868 5.303709 4.304041 38 H 1.084356 2.131403 3.384877 3.871783 3.401476 39 H 2.147077 1.083965 2.156788 3.406798 3.871741 40 H 3.871655 3.406926 2.156191 1.084074 2.147689 41 H 3.391951 3.871096 3.392890 2.145205 1.083341 42 H 8.609918 9.730019 9.774217 8.704838 7.438281 43 H 8.498975 9.723572 10.003587 9.119310 7.804286 31 32 33 34 35 31 C 0.000000 32 H 15.022062 0.000000 33 H 13.465066 4.165620 0.000000 34 H 10.046675 5.512302 6.079431 0.000000 35 H 9.808752 7.970349 7.032317 4.190594 0.000000 36 H 8.636661 6.876033 4.876314 3.972012 5.134112 37 H 6.623879 9.745222 9.775796 5.018203 7.497424 38 H 4.583469 11.782910 11.262618 6.929035 8.530642 39 H 2.674934 14.052406 13.153505 9.056159 9.862417 40 H 2.676019 13.196863 11.227968 8.489883 7.721977 41 H 4.597153 10.724824 8.921438 6.142357 5.904598 42 H 11.081845 5.194617 2.573166 4.781402 6.252561 43 H 11.366350 4.810912 3.530143 4.758661 7.315559 36 37 38 39 40 36 H 0.000000 37 H 5.551285 0.000000 38 H 6.588960 2.281063 0.000000 39 H 8.308915 4.708382 2.454777 0.000000 40 H 6.577741 6.321364 4.955819 4.301701 0.000000 41 H 4.180366 4.774916 4.295211 4.955047 2.476677 42 H 2.493518 7.494855 8.824149 10.685851 8.982416 43 H 3.218102 6.969079 8.504736 10.575881 9.574950 41 42 43 41 H 0.000000 42 H 6.643212 0.000000 43 H 7.204004 1.776959 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3249915 0.0642611 0.0618947 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.0084494847 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2862.9743284094 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Lowest energy guess from the checkpoint file: "/tmp/Gau-94797.chk" B after Tr= 0.000015 -0.000013 0.000009 Rot= 1.000000 0.000000 -0.000000 -0.000001 Ang= 0.00 deg. B after Tr= -0.000028 0.000009 -0.000007 Rot= 1.000000 -0.000000 -0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36561243. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 225. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 2748 1313. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 225. Iteration 1 A^-1*A deviation from orthogonality is 2.61D-15 for 2506 1732. Error on total polarization charges = 0.00838 SCF Done: E(RwB97XD) = -1754.31092692 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 0.000001715 -0.000000360 0.000000202 2 9 -0.000000083 -0.000002413 -0.000000132 3 9 -0.000001386 0.000001016 -0.000000021 4 8 0.000001446 0.000000505 0.000000184 5 1 0.000001599 0.000000658 0.000000165 6 7 0.000000298 0.000001815 0.000000213 7 7 0.000001270 0.000001261 0.000000147 8 7 0.000000537 0.000001833 0.000000152 9 7 -0.000000172 0.000000076 -0.000000066 10 7 -0.000001663 -0.000001371 -0.000000151 11 6 0.000001131 0.000001391 0.000000090 12 6 0.000000059 0.000002010 0.000000079 13 6 0.000000377 0.000001820 0.000000136 14 6 0.000000548 0.000000873 0.000000068 15 6 -0.000000164 0.000000156 0.000000082 16 6 0.000000091 -0.000000920 -0.000000103 17 6 -0.000000696 -0.000001536 -0.000000198 18 6 -0.000001368 -0.000001328 -0.000000179 19 6 -0.000001686 -0.000000705 -0.000000140 20 6 -0.000001218 0.000000513 -0.000000174 21 6 0.000000140 0.000000579 0.000000073 22 6 0.000000386 0.000000151 0.000000010 23 6 0.000001373 -0.000000646 0.000000046 24 6 0.000000508 -0.000000504 0.000000029 25 6 0.000000063 -0.000000655 -0.000000059 26 6 0.000000574 -0.000000982 0.000000051 27 6 0.000000209 -0.000001085 -0.000000032 28 6 -0.000000857 -0.000000998 -0.000000020 29 6 -0.000001445 -0.000000770 -0.000000112 30 6 -0.000000940 -0.000000468 -0.000000080 31 6 -0.000001157 -0.000001359 -0.000000428 32 1 0.000001622 0.000001073 0.000000198 33 1 -0.000000665 0.000002397 0.000000092 34 1 0.000000831 -0.000001113 0.000000027 35 1 -0.000001958 -0.000001937 -0.000000245 36 1 -0.000000415 0.000001027 0.000000037 37 1 0.000001948 -0.000001041 0.000000087 38 1 0.000001394 -0.000001079 0.000000068 39 1 0.000000626 -0.000001427 -0.000000049 40 1 -0.000002135 -0.000000619 -0.000000239 41 1 -0.000001354 -0.000000266 -0.000000137 42 1 -0.000000299 0.000002125 0.000000114 43 1 0.000000915 0.000002301 0.000000213 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002413 RMS 0.000000968 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000348 RMS 0.000000079 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= -1.36D-12 DEPred=-2.98D-11 R= 4.57D-02 Trust test= 4.57D-02 RLast= 1.29D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 0 -1 0 0 0 -1 0 -1 0 0 -1 -1 0 0 0 ITU= -1 0 -1 0 -1 -1 0 0 0 -1 -1 0 -1 0 0 0 -1 -1 0 -1 ITU= 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 ITU= 0 0 0 -1 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 ITU= 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 Eigenvalues --- 0.00221 0.00268 0.00364 0.00982 0.01164 Eigenvalues --- 0.01276 0.01558 0.01590 0.01688 0.01818 Eigenvalues --- 0.01867 0.01975 0.01990 0.02057 0.02102 Eigenvalues --- 0.02117 0.02144 0.02158 0.02165 0.02198 Eigenvalues --- 0.02212 0.02226 0.02257 0.02274 0.02391 Eigenvalues --- 0.02466 0.02530 0.02553 0.02601 0.02808 Eigenvalues --- 0.03241 0.03550 0.05079 0.05411 0.05500 Eigenvalues --- 0.05827 0.06322 0.06630 0.07126 0.07309 Eigenvalues --- 0.07927 0.08263 0.09242 0.10426 0.12347 Eigenvalues --- 0.13162 0.15153 0.15855 0.15914 0.15969 Eigenvalues --- 0.15994 0.16002 0.16010 0.16038 0.16131 Eigenvalues --- 0.16734 0.17801 0.19288 0.20636 0.20838 Eigenvalues --- 0.22017 0.22683 0.22863 0.22987 0.23846 Eigenvalues --- 0.24036 0.24290 0.24661 0.24779 0.25018 Eigenvalues --- 0.25125 0.25535 0.25858 0.26033 0.28261 Eigenvalues --- 0.29539 0.30095 0.30459 0.30981 0.32474 Eigenvalues --- 0.33237 0.34041 0.34414 0.34843 0.35014 Eigenvalues --- 0.35158 0.35204 0.35291 0.35391 0.35418 Eigenvalues --- 0.35447 0.35474 0.35625 0.35705 0.35792 Eigenvalues --- 0.36005 0.36223 0.36906 0.40672 0.42211 Eigenvalues --- 0.42425 0.42616 0.44231 0.45842 0.46643 Eigenvalues --- 0.46832 0.47933 0.48364 0.49100 0.50498 Eigenvalues --- 0.51287 0.51421 0.52036 0.52742 0.53523 Eigenvalues --- 0.55032 0.56215 0.56862 0.58200 0.61259 Eigenvalues --- 0.64732 0.68179 1.28582 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 219 218 217 216 215 214 213 212 211 210 RFO step: Lambda=-1.71055992D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.34140 0.65860 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002893 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29304 0.00000 0.00000 0.00000 0.00000 3.29304 R2 3.24018 -0.00000 0.00000 -0.00000 0.00000 3.24018 R3 2.53678 -0.00000 0.00000 -0.00000 -0.00000 2.53678 R4 2.55221 -0.00000 -0.00000 0.00000 0.00000 2.55221 R5 1.84800 -0.00000 0.00000 -0.00000 -0.00000 1.84800 R6 2.60080 0.00000 -0.00000 -0.00000 -0.00000 2.60080 R7 2.55997 -0.00000 -0.00000 0.00000 0.00000 2.55997 R8 2.49910 -0.00000 0.00000 -0.00000 -0.00000 2.49910 R9 2.55995 0.00000 -0.00000 0.00000 0.00000 2.55995 R10 2.49648 0.00000 0.00000 -0.00000 -0.00000 2.49648 R11 2.53354 -0.00000 -0.00000 0.00000 -0.00000 2.53354 R12 2.74557 0.00000 0.00000 0.00000 0.00000 2.74557 R13 2.45942 0.00000 -0.00000 0.00000 -0.00000 2.45942 R14 2.60205 0.00000 0.00000 0.00000 0.00000 2.60205 R15 2.19169 0.00000 -0.00000 0.00000 -0.00000 2.19169 R16 2.04129 -0.00000 0.00000 -0.00000 -0.00000 2.04129 R17 2.04008 -0.00000 0.00000 -0.00000 -0.00000 2.04008 R18 2.86815 0.00000 -0.00000 0.00000 0.00000 2.86815 R19 2.05300 0.00000 0.00000 0.00000 0.00000 2.05300 R20 2.06547 -0.00000 0.00000 -0.00000 0.00000 2.06547 R21 2.96816 0.00000 0.00000 -0.00000 -0.00000 2.96816 R22 2.77703 0.00000 -0.00000 0.00000 0.00000 2.77703 R23 2.79643 0.00000 0.00000 0.00000 0.00000 2.79643 R24 2.77796 0.00000 0.00000 0.00000 0.00000 2.77796 R25 2.99341 -0.00000 -0.00000 0.00000 -0.00000 2.99340 R26 2.54433 0.00000 -0.00000 0.00000 0.00000 2.54433 R27 2.04475 0.00000 0.00000 0.00000 0.00000 2.04475 R28 2.73856 0.00000 -0.00000 0.00000 0.00000 2.73856 R29 2.55135 -0.00000 -0.00000 -0.00000 -0.00000 2.55135 R30 2.05689 0.00000 0.00000 -0.00000 -0.00000 2.05689 R31 2.52421 -0.00000 -0.00000 -0.00000 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0.00090 0.00000 -0.00000 0.00000 0.00000 0.00090 D110 3.14146 -0.00000 0.00000 0.00000 0.00000 3.14146 D111 -3.13897 0.00000 -0.00000 0.00000 0.00000 -3.13897 D112 0.00159 -0.00000 0.00000 -0.00000 0.00000 0.00159 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000145 0.000006 NO RMS Displacement 0.000029 0.000004 NO Predicted change in Energy=-5.244913D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.698657 5.255602 7.297040 2 9 0 -1.098349 8.020885 3.889272 3 9 0 3.916400 9.708272 4.006337 4 8 0 3.114786 5.639111 4.848437 5 1 0 3.293418 5.419490 3.912393 6 7 0 5.245562 7.458532 0.932344 7 7 0 4.379154 6.034008 2.446601 8 7 0 4.970318 7.082082 3.068849 9 7 0 2.057553 7.509877 8.469821 10 7 0 -0.507739 9.397708 15.390462 11 6 0 4.568116 6.309412 1.168439 12 6 0 5.475831 7.918188 2.150790 13 6 0 4.955347 7.170354 4.518981 14 6 0 3.553392 6.928325 5.047692 15 6 0 2.441485 8.032681 4.942340 16 6 0 1.081359 7.560697 4.600114 17 6 0 0.136003 8.437692 4.212850 18 6 0 0.376385 9.857410 4.376401 19 6 0 1.664966 10.258638 4.339113 20 6 0 2.680465 9.398547 4.454190 21 6 0 3.101092 7.551021 6.299584 22 6 0 2.320475 6.882253 7.360417 23 6 0 1.044236 5.475803 8.866499 24 6 0 1.333883 6.725479 9.339876 25 6 0 0.939467 7.282816 10.648343 26 6 0 0.403392 6.470795 11.655540 27 6 0 0.027332 7.009769 12.875250 28 6 0 0.189733 8.380493 13.107030 29 6 0 0.730855 9.201250 12.111646 30 6 0 1.101373 8.651352 10.894484 31 6 0 -0.195997 8.943293 14.369952 32 1 0 4.204395 5.657439 0.387749 33 1 0 5.989669 8.831469 2.410302 34 1 0 0.851257 6.506417 4.679762 35 1 0 -0.454225 10.488469 4.687190 36 1 0 3.741235 8.326373 6.707728 37 1 0 0.481659 4.685460 9.341294 38 1 0 0.286163 5.404482 11.497231 39 1 0 -0.385531 6.374027 13.650076 40 1 0 0.857232 10.262460 12.293517 41 1 0 1.520968 9.280574 10.118825 42 1 0 5.341390 8.145036 4.803986 43 1 0 5.601837 6.391953 4.932253 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.204124 0.000000 3 F 5.964342 5.292324 0.000000 4 O 2.854497 4.933898 4.231996 0.000000 5 H 3.745124 5.104450 4.334811 0.977917 0.000000 6 N 7.612015 7.021743 4.034530 4.815214 4.104784 7 N 5.596225 6.002668 4.018350 2.742879 1.924838 8 N 5.649548 6.195415 2.981023 2.948237 2.507544 9 N 2.566316 5.585900 5.311397 4.210930 5.164033 10 N 9.355678 11.598354 12.217518 11.763674 12.728750 11 C 6.848654 6.514669 4.475562 4.012962 3.153744 12 C 6.916668 6.800935 3.013185 4.248062 3.756284 13 C 4.689340 6.145500 2.789846 2.416798 2.489073 14 C 3.361191 4.916738 2.990702 1.376282 1.906063 15 C 3.715988 3.693172 2.420554 2.488238 2.935192 16 C 3.601101 2.338417 3.605844 2.808734 3.154510 17 C 4.698916 1.342407 3.993548 4.136324 4.378251 18 C 5.608491 2.405194 3.562429 5.051307 5.330996 19 C 5.812128 3.584105 2.341495 4.868411 5.123603 20 C 5.119544 4.061591 1.350569 3.804921 4.062284 21 C 2.868918 4.864739 3.252298 2.400295 3.206103 22 C 1.742603 5.003368 4.667249 2.913138 3.869776 23 C 1.714631 5.986727 7.055799 4.523126 5.441062 24 C 2.542986 6.107611 6.634236 4.952256 5.916330 25 C 3.989636 7.098061 7.672106 6.408798 7.374693 26 C 4.706477 8.060578 9.018469 7.374280 8.331496 27 C 6.081683 9.112481 10.053078 8.708663 9.671045 28 C 6.767405 9.314264 9.923389 9.180166 10.146021 29 C 6.299620 8.505685 8.723577 8.433632 9.385957 30 C 4.982918 7.369482 7.515852 7.048554 7.999975 31 C 8.198467 10.559817 11.175935 10.608400 11.573839 32 H 7.360604 6.779797 5.439336 4.591876 3.648235 33 H 7.421577 7.285904 2.759449 4.939697 4.600831 34 H 3.022047 2.592190 4.483356 2.429863 2.781082 35 H 6.231301 2.672179 4.491618 6.023298 6.351353 36 H 3.734842 5.608796 3.039382 3.327278 4.057636 37 H 2.446451 6.583769 8.092456 5.294201 6.157739 38 H 4.433838 8.163546 9.370951 7.229289 8.159264 39 H 6.779070 9.924391 11.073640 9.500588 10.453147 40 H 7.123300 8.915171 8.851157 9.049923 9.981613 41 H 4.918784 6.874224 6.579021 6.601325 7.521260 42 H 5.275760 6.505563 2.260652 3.352522 3.523880 43 H 4.703011 6.973788 3.833535 2.599850 2.704551 6 7 8 9 10 6 N 0.000000 7 N 2.252311 0.000000 8 N 2.186807 1.354668 0.000000 9 N 8.184106 6.621721 6.151236 0.000000 10 N 15.681136 14.238670 13.681863 7.618392 0.000000 11 C 1.354677 1.321081 2.090537 7.813721 15.413235 12 C 1.322467 2.200077 1.340690 7.195936 14.604143 13 C 3.609881 2.432702 1.452894 4.911376 12.369135 14 C 4.481144 2.871822 2.438676 3.779775 11.382597 15 C 4.926719 3.738712 3.287644 3.586621 10.941867 16 C 5.550095 4.224198 4.206881 3.991262 11.060355 17 C 6.150452 5.186681 5.149467 4.761827 11.237217 18 C 6.428454 5.862140 5.524161 5.009324 11.059048 19 C 5.680434 5.366183 4.757040 4.977205 11.295759 20 C 4.769358 4.270372 3.539577 4.481114 11.391518 21 C 5.780534 4.333618 3.761856 2.408442 9.953792 22 C 7.085785 5.394744 5.047688 1.301468 8.877383 23 C 9.194192 7.255919 7.183801 2.306864 7.768658 24 C 9.301892 7.567632 7.257866 1.376944 6.866000 25 C 10.628921 8.981065 8.587013 2.459193 5.390256 26 C 11.807166 10.040021 9.744832 3.736944 4.831834 27 C 13.040871 11.342274 10.981978 4.876445 3.509251 28 C 13.214930 11.691962 11.193969 5.074488 2.595237 29 C 12.181807 10.805304 10.209608 4.228919 3.510462 30 C 10.855476 9.431917 8.869719 2.845389 4.833229 31 C 14.573414 13.098177 12.564627 6.476474 1.159791 32 H 2.150476 2.100290 3.131220 8.565066 16.164010 33 H 2.150119 3.228136 2.129111 7.343426 14.526578 34 H 5.853169 4.201933 4.460168 4.102028 11.177008 35 H 7.467727 6.944351 6.606675 5.430408 10.758840 36 H 6.030855 4.880479 4.037369 2.570296 9.725811 37 H 10.054607 8.034042 8.076845 3.349663 7.731534 38 H 11.850384 9.953029 9.787404 4.090932 5.633239 39 H 13.950845 12.179314 11.880607 5.838995 3.490920 40 H 12.497827 11.280314 10.588993 4.861906 3.493138 41 H 10.078882 8.807521 8.150677 2.478407 5.649737 42 H 3.933203 3.307506 2.068397 4.962394 12.159562 43 H 4.154973 2.793124 2.085035 5.130895 12.479407 11 12 13 14 15 11 C 0.000000 12 C 2.092157 0.000000 13 C 3.480992 2.537418 0.000000 14 C 4.057256 3.614920 1.517758 0.000000 15 C 4.662033 4.124696 2.691160 1.570680 0.000000 16 C 5.049712 5.043647 3.894449 2.590592 1.479808 17 C 5.782875 5.747673 4.992588 3.828015 2.451824 18 C 6.360026 5.892222 5.311072 4.373047 2.813283 19 C 5.837624 4.978871 4.516244 3.893485 2.433465 20 C 4.888982 3.912951 3.184984 2.686306 1.470031 21 C 5.479271 4.794444 2.598791 1.469544 1.584041 22 C 6.612158 6.178159 3.885783 2.621241 2.680527 23 C 8.507219 8.408628 6.088448 4.794681 4.887632 24 C 8.798055 8.382199 6.045986 4.836343 4.719521 25 C 10.197215 9.653533 7.328643 6.190764 5.947842 26 C 11.284958 10.870366 8.493535 7.334541 7.187514 27 C 12.576115 12.063392 9.702492 8.585476 8.354971 28 C 12.883694 12.173568 9.895963 8.853017 8.476645 29 C 11.951614 11.107641 8.922971 7.939291 7.462623 30 C 10.587680 9.804367 7.595624 6.570099 6.132428 31 C 14.279848 13.510307 11.257055 10.248051 9.831856 32 H 1.080203 3.136216 4.463174 4.873811 5.430832 33 H 3.150208 1.079563 2.876743 4.063647 4.431579 34 H 5.116957 5.456692 4.160555 2.759513 2.219742 35 H 7.420919 6.942999 6.348358 5.372669 3.805408 36 H 5.952780 4.892967 2.757002 2.178427 2.211831 37 H 9.280728 9.332504 7.031591 5.735939 5.864776 38 H 11.217753 10.982138 8.579951 7.388737 7.383728 39 H 13.428852 12.998984 10.608299 9.477519 9.304183 40 H 12.375969 11.388677 9.316601 8.419484 7.843568 41 H 9.910718 8.999256 6.899727 5.948126 5.403756 42 H 4.145440 2.666268 1.086398 2.176399 2.905377 43 H 3.904061 3.175187 1.093001 2.120648 3.560886 16 17 18 19 20 16 C 0.000000 17 C 1.346399 0.000000 18 C 2.412866 1.449183 0.000000 19 C 2.772653 2.381075 1.350117 0.000000 20 C 2.440517 2.730527 2.350615 1.335754 0.000000 21 C 2.639624 3.732613 4.054885 3.638282 2.644949 22 C 3.100802 4.135032 4.640625 4.577986 3.861021 23 C 4.748705 5.590539 6.309159 6.614986 6.126470 24 C 4.819409 5.536514 5.946586 6.131922 5.729617 25 C 6.056272 6.587478 6.803150 7.013434 6.773103 26 C 7.171231 7.702845 8.028434 8.334833 8.100385 27 C 8.360166 8.779975 8.970024 9.279151 9.146564 28 C 8.592710 8.894526 8.856636 9.087360 9.061557 29 C 7.696582 7.957880 7.771114 7.899551 7.904210 30 C 6.388194 6.754393 6.668253 6.773028 6.673022 31 C 9.949520 10.175096 10.051582 10.286450 10.334584 32 H 5.578510 6.238030 6.942821 6.575182 5.731858 33 H 5.522830 6.137560 6.035484 4.945724 3.930634 34 H 1.082034 2.111733 3.398041 3.854521 3.429475 35 H 3.307181 2.186105 1.088457 2.159849 3.326936 36 H 3.478971 4.385716 4.370512 3.695251 2.711683 37 H 5.577223 6.363934 7.170098 7.581711 7.136646 38 H 7.269926 7.892093 8.398984 8.758002 8.443321 39 H 9.244553 9.674294 9.935569 10.295086 10.154426 40 H 8.157095 8.315475 7.942040 7.995311 8.094786 41 H 5.797189 6.124469 5.883727 5.863652 5.783289 42 H 4.304751 5.247013 5.269377 4.266089 2.962122 43 H 4.680919 5.880300 6.294737 5.549957 4.219308 21 22 23 24 25 21 C 0.000000 22 C 1.477153 0.000000 23 C 3.889247 2.423875 0.000000 24 C 3.612191 2.217251 1.367359 0.000000 25 C 4.863770 3.588606 2.539929 1.475897 0.000000 26 C 6.093500 4.721502 3.029759 2.508580 1.400429 27 C 7.278760 5.973956 4.411035 3.779784 2.421913 28 C 7.450191 6.309385 5.210518 4.270784 2.795020 29 C 6.490095 5.520762 4.950569 3.765075 2.421810 30 C 5.130567 4.135886 3.768302 2.485931 1.399889 31 C 8.828367 7.727490 6.621907 5.706215 4.230465 32 H 6.304977 7.325806 9.050348 9.461561 10.889509 33 H 5.010982 6.462667 8.797743 8.609909 9.786122 34 H 2.962563 3.079897 4.316036 4.690158 6.019513 35 H 4.885559 5.277301 6.696180 6.245391 6.910422 36 H 1.085143 2.128391 4.478822 3.909784 4.946449 37 H 4.932025 3.482960 1.080076 2.210874 2.943505 38 H 6.288640 4.841019 2.738707 2.738053 2.162304 39 H 8.220194 6.865899 5.072835 4.653786 3.404691 40 H 6.950830 6.156489 5.889950 4.632647 3.404650 41 H 4.480485 3.741653 4.033841 2.677736 2.146991 42 H 2.758369 4.154021 6.488015 6.216876 7.367283 43 H 3.076809 4.111412 6.090102 6.144413 7.430007 26 27 28 29 30 26 C 0.000000 27 C 1.385499 0.000000 28 C 2.408199 1.399635 0.000000 29 C 2.787589 2.425000 1.399015 0.000000 30 C 2.412719 2.787793 2.408279 1.386057 0.000000 31 C 3.720289 2.454083 1.435446 2.454699 3.721193 32 H 11.919408 13.236856 13.612959 12.730822 11.357102 33 H 11.056839 12.181264 12.176314 11.041192 9.793326 34 H 6.990231 8.252166 8.658441 7.906296 6.579215 35 H 8.089197 8.909409 8.703559 7.627836 6.657731 36 H 6.250217 7.318801 7.318958 6.247409 4.960182 37 H 2.923915 4.254136 5.283867 5.303707 4.304038 38 H 1.084356 2.131403 3.384877 3.871783 3.401476 39 H 2.147077 1.083965 2.156788 3.406799 3.871741 40 H 3.871655 3.406926 2.156191 1.084074 2.147689 41 H 3.391951 3.871096 3.392890 2.145205 1.083341 42 H 8.609918 9.730023 9.774228 8.704855 7.438297 43 H 8.498978 9.723580 10.003605 9.119336 7.804310 31 32 33 34 35 31 C 0.000000 32 H 15.022060 0.000000 33 H 13.465073 4.165620 0.000000 34 H 10.046635 5.512321 6.079441 0.000000 35 H 9.808676 7.970369 7.032328 4.190594 0.000000 36 H 8.636670 6.876036 4.876315 3.972010 5.134113 37 H 6.623878 9.745228 9.775797 5.018203 7.497431 38 H 4.583469 11.782917 11.262615 6.929031 8.530637 39 H 2.674934 14.052411 13.153506 9.056142 9.862387 40 H 2.676019 13.196857 11.227982 8.489826 7.721865 41 H 4.597153 10.724818 8.921452 6.142301 5.904494 42 H 11.081858 5.194617 2.573165 4.781401 6.252557 43 H 11.366370 4.810912 3.530140 4.758662 7.315558 36 37 38 39 40 36 H 0.000000 37 H 5.551284 0.000000 38 H 6.588954 2.281069 0.000000 39 H 8.308914 4.708384 2.454777 0.000000 40 H 6.577761 6.321361 4.955820 4.301701 0.000000 41 H 4.180390 4.774912 4.295211 4.955047 2.476678 42 H 2.493514 7.494852 8.824142 10.685850 8.982440 43 H 3.218095 6.969073 8.504730 10.575884 9.574983 41 42 43 41 H 0.000000 42 H 6.643235 0.000000 43 H 7.204036 1.776959 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3249921 0.0642613 0.0618947 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.0087015391 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2862.9745804585 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ 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-94797.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= 36561243. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 3193. Iteration 1 A*A^-1 deviation from orthogonality is 2.19D-15 for 2147 1837. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 183. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2097 294. Error on total polarization charges = 0.00838 SCF Done: E(RwB97XD) = -1754.31092692 A.U. after 4 cycles NFock= 4 Conv=0.62D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001633 -0.000000241 0.000000038 2 9 -0.000000250 -0.000002459 -0.000000219 3 9 -0.000001259 0.000001118 -0.000000054 4 8 0.000001424 0.000000462 0.000000192 5 1 0.000001638 0.000000650 0.000000161 6 7 0.000000347 0.000001777 0.000000148 7 7 0.000001265 0.000001267 0.000000200 8 7 0.000000493 0.000001709 0.000000211 9 7 0.000000119 -0.000000037 0.000000034 10 7 -0.000001607 -0.000001420 -0.000000233 11 6 0.000001170 0.000001412 0.000000135 12 6 -0.000000066 0.000002116 0.000000105 13 6 0.000000382 0.000001771 0.000000180 14 6 0.000000659 0.000001109 0.000000039 15 6 -0.000000414 -0.000000184 -0.000000083 16 6 0.000000163 -0.000000874 0.000000000 17 6 -0.000000273 -0.000001475 -0.000000022 18 6 -0.000001551 -0.000001475 -0.000000204 19 6 -0.000001917 -0.000000292 -0.000000187 20 6 -0.000001071 0.000000066 0.000000015 21 6 -0.000000118 0.000000587 0.000000018 22 6 0.000000536 0.000000101 0.000000078 23 6 0.000001356 -0.000000724 0.000000086 24 6 0.000000499 -0.000000357 -0.000000055 25 6 0.000000024 -0.000000683 -0.000000012 26 6 0.000000581 -0.000000969 -0.000000008 27 6 0.000000129 -0.000001194 -0.000000109 28 6 -0.000000809 -0.000001009 -0.000000136 29 6 -0.000001316 -0.000000736 -0.000000131 30 6 -0.000000910 -0.000000483 -0.000000102 31 6 -0.000001258 -0.000001224 -0.000000132 32 1 0.000001626 0.000001069 0.000000198 33 1 -0.000000674 0.000002426 0.000000086 34 1 0.000000867 -0.000000936 -0.000000005 35 1 -0.000001882 -0.000001953 -0.000000308 36 1 -0.000000538 0.000001128 0.000000006 37 1 0.000001901 -0.000001053 0.000000084 38 1 0.000001296 -0.000001056 0.000000018 39 1 0.000000535 -0.000001411 -0.000000040 40 1 -0.000002066 -0.000000627 -0.000000187 41 1 -0.000001293 -0.000000282 -0.000000107 42 1 -0.000000295 0.000002094 0.000000096 43 1 0.000000923 0.000002289 0.000000207 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002459 RMS 0.000000963 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 0.000000047 Search for a local minimum. Step number 220 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 220 DE= -4.09D-12 DEPred=-5.24D-11 R= 7.80D-02 Trust test= 7.80D-02 RLast= 8.45D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 -1 -1 0 -1 0 0 0 -1 0 -1 0 0 -1 -1 0 0 ITU= 0 -1 0 -1 0 -1 -1 0 0 0 -1 -1 0 -1 0 0 0 -1 -1 0 ITU= -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 0 ITU= -1 0 0 0 -1 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 0 ITU= -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 Eigenvalues --- 0.00221 0.00268 0.00364 0.00982 0.01164 Eigenvalues --- 0.01276 0.01558 0.01590 0.01688 0.01818 Eigenvalues --- 0.01867 0.01975 0.01990 0.02057 0.02102 Eigenvalues --- 0.02117 0.02144 0.02158 0.02165 0.02198 Eigenvalues --- 0.02212 0.02226 0.02257 0.02274 0.02391 Eigenvalues --- 0.02466 0.02530 0.02553 0.02601 0.02808 Eigenvalues --- 0.03241 0.03550 0.05079 0.05411 0.05500 Eigenvalues --- 0.05827 0.06322 0.06630 0.07126 0.07309 Eigenvalues --- 0.07927 0.08263 0.09242 0.10426 0.12347 Eigenvalues --- 0.13162 0.15153 0.15855 0.15914 0.15969 Eigenvalues --- 0.15994 0.16002 0.16010 0.16038 0.16131 Eigenvalues --- 0.16734 0.17801 0.19288 0.20636 0.20838 Eigenvalues --- 0.22017 0.22683 0.22863 0.22987 0.23846 Eigenvalues --- 0.24036 0.24290 0.24661 0.24779 0.25018 Eigenvalues --- 0.25125 0.25535 0.25858 0.26033 0.28261 Eigenvalues --- 0.29539 0.30095 0.30459 0.30981 0.32474 Eigenvalues --- 0.33237 0.34041 0.34414 0.34843 0.35014 Eigenvalues --- 0.35158 0.35204 0.35291 0.35391 0.35418 Eigenvalues --- 0.35447 0.35474 0.35625 0.35705 0.35792 Eigenvalues --- 0.36005 0.36223 0.36906 0.40672 0.42211 Eigenvalues --- 0.42425 0.42616 0.44231 0.45842 0.46643 Eigenvalues --- 0.46832 0.47933 0.48364 0.49100 0.50498 Eigenvalues --- 0.51287 0.51421 0.52036 0.52742 0.53523 Eigenvalues --- 0.55032 0.56215 0.56862 0.58200 0.61259 Eigenvalues --- 0.64732 0.68179 1.28582 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 220 219 218 217 216 215 214 213 212 211 RFO step: Lambda=-5.18694810D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.64646 0.35354 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001123 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29304 -0.00000 -0.00000 -0.00000 -0.00000 3.29304 R2 3.24018 0.00000 -0.00000 0.00000 0.00000 3.24018 R3 2.53678 0.00000 0.00000 0.00000 0.00000 2.53678 R4 2.55221 0.00000 -0.00000 0.00000 0.00000 2.55221 R5 1.84800 -0.00000 0.00000 0.00000 0.00000 1.84800 R6 2.60080 0.00000 0.00000 0.00000 0.00000 2.60080 R7 2.55997 -0.00000 -0.00000 -0.00000 -0.00000 2.55997 R8 2.49910 -0.00000 0.00000 -0.00000 0.00000 2.49910 R9 2.55995 0.00000 -0.00000 0.00000 0.00000 2.55995 R10 2.49648 0.00000 0.00000 0.00000 0.00000 2.49648 R11 2.53354 0.00000 0.00000 0.00000 0.00000 2.53354 R12 2.74557 -0.00000 -0.00000 -0.00000 -0.00000 2.74557 R13 2.45942 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-0.00000 -0.00000 -0.00000 -0.00000 0.02182 D91 0.00885 0.00000 -0.00000 -0.00000 -0.00000 0.00885 D92 -3.12023 -0.00000 -0.00000 0.00000 -0.00000 -3.12023 D93 3.13425 0.00000 -0.00000 0.00000 0.00000 3.13425 D94 -0.00632 0.00000 -0.00000 0.00000 0.00000 -0.00632 D95 -0.00689 0.00000 0.00000 0.00000 0.00000 -0.00689 D96 3.13573 -0.00000 0.00000 -0.00000 0.00000 3.13573 D97 -0.00478 -0.00000 -0.00000 -0.00000 -0.00000 -0.00478 D98 -3.14010 -0.00000 -0.00000 0.00000 -0.00000 -3.14010 D99 3.12451 -0.00000 0.00000 -0.00000 0.00000 3.12451 D100 -0.01082 0.00000 0.00000 -0.00000 0.00000 -0.01082 D101 -0.00135 0.00000 0.00000 0.00000 0.00000 -0.00135 D102 -3.13954 0.00000 0.00000 0.00000 0.00000 -3.13954 D103 3.13399 0.00000 0.00000 -0.00000 0.00000 3.13399 D104 -0.00420 0.00000 0.00000 0.00000 0.00000 -0.00420 D105 0.00328 0.00000 -0.00000 -0.00000 -0.00000 0.00328 D106 -3.14003 0.00000 -0.00000 0.00000 -0.00000 -3.14003 D107 3.14146 -0.00000 0.00000 -0.00000 -0.00000 3.14146 D108 -0.00185 0.00000 -0.00000 -0.00000 -0.00000 -0.00185 D109 0.00090 -0.00000 -0.00000 -0.00000 -0.00000 0.00090 D110 3.14146 0.00000 -0.00000 0.00000 0.00000 3.14146 D111 -3.13897 -0.00000 -0.00000 -0.00000 -0.00000 -3.13897 D112 0.00159 0.00000 -0.00000 0.00000 0.00000 0.00159 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000054 0.000006 NO RMS Displacement 0.000011 0.000004 NO Predicted change in Energy=-1.129405D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.698645 5.255609 7.297036 2 9 0 -1.098347 8.020873 3.889248 3 9 0 3.916398 9.708275 4.006342 4 8 0 3.114788 5.639112 4.848442 5 1 0 3.293422 5.419490 3.912398 6 7 0 5.245564 7.458533 0.932349 7 7 0 4.379160 6.034008 2.446608 8 7 0 4.970319 7.082085 3.068854 9 7 0 2.057551 7.509880 8.469822 10 7 0 -0.507719 9.397701 15.390473 11 6 0 4.568122 6.309410 1.168445 12 6 0 5.475832 7.918191 2.150795 13 6 0 4.955346 7.170359 4.518987 14 6 0 3.553390 6.928329 5.047695 15 6 0 2.441481 8.032681 4.942337 16 6 0 1.081358 7.560693 4.600105 17 6 0 0.136002 8.437684 4.212832 18 6 0 0.376379 9.857403 4.376380 19 6 0 1.664959 10.258636 4.339099 20 6 0 2.680460 9.398547 4.454186 21 6 0 3.101085 7.551026 6.299583 22 6 0 2.320469 6.882257 7.360417 23 6 0 1.044226 5.475809 8.866496 24 6 0 1.333878 6.725482 9.339876 25 6 0 0.939466 7.282817 10.648345 26 6 0 0.403384 6.470796 11.655538 27 6 0 0.027329 7.009769 12.875251 28 6 0 0.189743 8.380490 13.107037 29 6 0 0.730872 9.201246 12.111656 30 6 0 1.101384 8.651350 10.894492 31 6 0 -0.195982 8.943287 14.369962 32 1 0 4.204404 5.657436 0.387755 33 1 0 5.989667 8.831473 2.410306 34 1 0 0.851257 6.506413 4.679755 35 1 0 -0.454235 10.488461 4.687161 36 1 0 3.741224 8.326381 6.707727 37 1 0 0.481646 4.685466 9.341289 38 1 0 0.286145 5.404485 11.497225 39 1 0 -0.385540 6.374027 13.650074 40 1 0 0.857259 10.262455 12.293532 41 1 0 1.520985 9.280572 10.118836 42 1 0 5.341387 8.145041 4.803991 43 1 0 5.601836 6.391959 4.932261 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.204120 0.000000 3 F 5.964338 5.292325 0.000000 4 O 2.854496 4.933897 4.231997 0.000000 5 H 3.745122 5.104446 4.334813 0.977917 0.000000 6 N 7.612013 7.021730 4.034533 4.815213 4.104784 7 N 5.596223 6.002660 4.018353 2.742879 1.924838 8 N 5.649547 6.195408 2.981025 2.948237 2.507544 9 N 2.566316 5.585917 5.311394 4.210928 5.164032 10 N 9.355678 11.598391 12.217516 11.763672 12.728749 11 C 6.848651 6.514657 4.475566 4.012962 3.153744 12 C 6.916667 6.800926 3.013186 4.248062 3.756284 13 C 4.689342 6.145498 2.789846 2.416797 2.489073 14 C 3.361191 4.916738 2.990701 1.376282 1.906063 15 C 3.715985 3.693172 2.420554 2.488238 2.935191 16 C 3.601096 2.338417 3.605845 2.808733 3.154508 17 C 4.698911 1.342407 3.993549 4.136323 4.378248 18 C 5.608487 2.405194 3.562429 5.051307 5.330994 19 C 5.812125 3.584105 2.341495 4.868412 5.123602 20 C 5.119540 4.061591 1.350569 3.804921 4.062284 21 C 2.868918 4.864741 3.252293 2.400294 3.206103 22 C 1.742603 5.003375 4.667246 2.913137 3.869775 23 C 1.714631 5.986733 7.055795 4.523124 5.441060 24 C 2.542986 6.107627 6.634233 4.952254 5.916329 25 C 3.989637 7.098084 7.672103 6.408796 7.374691 26 C 4.706477 8.060595 9.018466 7.374278 8.331493 27 C 6.081682 9.112504 10.053076 8.708660 9.671043 28 C 6.767406 9.314296 9.923387 9.180165 10.146020 29 C 6.299620 8.505723 8.723575 8.433631 9.385956 30 C 4.982918 7.369516 7.515850 7.048553 7.999974 31 C 8.198467 10.559852 11.175933 10.608398 11.573838 32 H 7.360601 6.779783 5.439340 4.591876 3.648235 33 H 7.421576 7.285896 2.759449 4.939696 4.600831 34 H 3.022042 2.592190 4.483357 2.429863 2.781080 35 H 6.231298 2.672178 4.491618 6.023298 6.351351 36 H 3.734843 5.608797 3.039374 3.327278 4.057636 37 H 2.446451 6.583773 8.092452 5.294200 6.157737 38 H 4.433837 8.163554 9.370948 7.229287 8.159261 39 H 6.779070 9.924410 11.073637 9.500585 10.453145 40 H 7.123301 8.915215 8.851156 9.049922 9.981613 41 H 4.918785 6.874264 6.579020 6.601324 7.521260 42 H 5.275762 6.505563 2.260650 3.352521 3.523880 43 H 4.703015 6.973786 3.833534 2.599849 2.704551 6 7 8 9 10 6 N 0.000000 7 N 2.252311 0.000000 8 N 2.186807 1.354668 0.000000 9 N 8.184104 6.621720 6.151235 0.000000 10 N 15.681135 14.238668 13.681860 7.618392 0.000000 11 C 1.354677 1.321081 2.090537 7.813719 15.413235 12 C 1.322467 2.200077 1.340690 7.195934 14.604141 13 C 3.609881 2.432702 1.452894 4.911374 12.369129 14 C 4.481142 2.871821 2.438676 3.779775 11.382596 15 C 4.926716 3.738710 3.287643 3.586625 10.941875 16 C 5.550089 4.224194 4.206878 3.991272 11.060372 17 C 6.150442 5.186675 5.149462 4.761842 11.237245 18 C 6.428444 5.862135 5.524157 5.009339 11.059078 19 C 5.680428 5.366180 4.757038 4.977214 11.295778 20 C 4.769355 4.270371 3.539576 4.481118 11.391527 21 C 5.780532 4.333618 3.761855 2.408442 9.953791 22 C 7.085783 5.394743 5.047687 1.301468 8.877383 23 C 9.194190 7.255917 7.183800 2.306864 7.768658 24 C 9.301890 7.567630 7.257864 1.376944 6.866000 25 C 10.628919 8.981064 8.587011 2.459193 5.390256 26 C 11.807164 10.040019 9.744831 3.736944 4.831834 27 C 13.040869 11.342272 10.981976 4.876445 3.509251 28 C 13.214929 11.691960 11.193966 5.074488 2.595237 29 C 12.181806 10.805303 10.209605 4.228919 3.510462 30 C 10.855475 9.431916 8.869716 2.845388 4.833229 31 C 14.573412 13.098175 12.564624 6.476474 1.159791 32 H 2.150476 2.100290 3.131220 8.565065 16.164011 33 H 2.150119 3.228136 2.129111 7.343424 14.526575 34 H 5.853163 4.201929 4.460165 4.102037 11.177024 35 H 7.467716 6.944345 6.606671 5.430427 10.758880 36 H 6.030853 4.880479 4.037369 2.570293 9.725807 37 H 10.054605 8.034041 8.076844 3.349663 7.731535 38 H 11.850382 9.953027 9.787404 4.090933 5.633239 39 H 13.950843 12.179312 11.880606 5.838995 3.490920 40 H 12.497827 11.280313 10.588990 4.861906 3.493138 41 H 10.078881 8.807520 8.150674 2.478406 5.649737 42 H 3.933203 3.307506 2.068397 4.962392 12.159557 43 H 4.154973 2.793123 2.085035 5.130891 12.479398 11 12 13 14 15 11 C 0.000000 12 C 2.092158 0.000000 13 C 3.480992 2.537418 0.000000 14 C 4.057255 3.614919 1.517758 0.000000 15 C 4.662030 4.124694 2.691160 1.570681 0.000000 16 C 5.049706 5.043642 3.894448 2.590592 1.479808 17 C 5.782866 5.747665 4.992587 3.828014 2.451823 18 C 6.360017 5.892215 5.311072 4.373047 2.813283 19 C 5.837618 4.978866 4.516244 3.893485 2.433466 20 C 4.888980 3.912948 3.184985 2.686306 1.470031 21 C 5.479269 4.794443 2.598791 1.469543 1.584042 22 C 6.612157 6.178158 3.885782 2.621240 2.680528 23 C 8.507217 8.408627 6.088448 4.794681 4.887632 24 C 8.798054 8.382197 6.045984 4.836342 4.719524 25 C 10.197214 9.653532 7.328640 6.190763 5.947846 26 C 11.284956 10.870365 8.493534 7.334540 7.187517 27 C 12.576113 12.063390 9.702489 8.585475 8.354975 28 C 12.883693 12.173565 9.895958 8.853016 8.476651 29 C 11.951614 11.107639 8.922966 7.939290 7.462632 30 C 10.587679 9.804364 7.595619 6.570098 6.132436 31 C 14.279848 13.510305 11.257050 10.248049 9.831863 32 H 1.080203 3.136216 4.463174 4.873810 5.430829 33 H 3.150208 1.079563 2.876744 4.063646 4.431576 34 H 5.116951 5.456688 4.160554 2.759514 2.219742 35 H 7.420910 6.942991 6.348358 5.372670 3.805409 36 H 5.952780 4.892966 2.757003 2.178426 2.211831 37 H 9.280726 9.332503 7.031592 5.735939 5.864775 38 H 11.217750 10.982137 8.579951 7.388737 7.383729 39 H 13.428850 12.998982 10.608297 9.477518 9.304186 40 H 12.375970 11.388674 9.316594 8.419482 7.843578 41 H 9.910718 8.999253 6.899720 5.948125 5.403766 42 H 4.145440 2.666268 1.086398 2.176399 2.905378 43 H 3.904061 3.175188 1.093001 2.120648 3.560887 16 17 18 19 20 16 C 0.000000 17 C 1.346399 0.000000 18 C 2.412866 1.449183 0.000000 19 C 2.772654 2.381075 1.350117 0.000000 20 C 2.440517 2.730526 2.350615 1.335755 0.000000 21 C 2.639625 3.732614 4.054887 3.638283 2.644948 22 C 3.100805 4.135038 4.640631 4.577990 3.861022 23 C 4.748707 5.590542 6.309162 6.614988 6.126469 24 C 4.819417 5.536526 5.946598 6.131930 5.729619 25 C 6.056283 6.587496 6.803168 7.013446 6.773107 26 C 7.171239 7.702858 8.028448 8.334841 8.100388 27 C 8.360176 8.779991 8.970042 9.279162 9.146568 28 C 8.592726 8.894550 8.856662 9.087377 9.061564 29 C 7.696601 7.957909 7.771145 7.899572 7.904219 30 C 6.388212 6.754421 6.668282 6.773047 6.673030 31 C 9.949536 10.175123 10.051610 10.286469 10.334592 32 H 5.578503 6.238020 6.942811 6.575176 5.731856 33 H 5.522825 6.137553 6.035477 4.945719 3.930632 34 H 1.082034 2.111733 3.398041 3.854521 3.429475 35 H 3.307181 2.186105 1.088457 2.159849 3.326936 36 H 3.478971 4.385717 4.370513 3.695251 2.711680 37 H 5.577223 6.363936 7.170100 7.581712 7.136644 38 H 7.269929 7.892098 8.398991 8.758006 8.443321 39 H 9.244561 9.674307 9.935584 10.295095 10.154430 40 H 8.157117 8.315510 7.942078 7.995336 8.094798 41 H 5.797210 6.124501 5.883762 5.863675 5.783300 42 H 4.304752 5.247013 5.269378 4.266091 2.962123 43 H 4.680918 5.880299 6.294737 5.549958 4.219309 21 22 23 24 25 21 C 0.000000 22 C 1.477153 0.000000 23 C 3.889246 2.423874 0.000000 24 C 3.612191 2.217251 1.367359 0.000000 25 C 4.863770 3.588606 2.539929 1.475897 0.000000 26 C 6.093500 4.721502 3.029758 2.508580 1.400429 27 C 7.278760 5.973956 4.411035 3.779784 2.421913 28 C 7.450191 6.309385 5.210518 4.270784 2.795020 29 C 6.490095 5.520762 4.950570 3.765075 2.421810 30 C 5.130566 4.135886 3.768302 2.485931 1.399889 31 C 8.828366 7.727490 6.621908 5.706215 4.230465 32 H 6.304975 7.325804 9.050346 9.461560 10.889508 33 H 5.010981 6.462666 8.797742 8.609907 9.786120 34 H 2.962564 3.079901 4.316038 4.690165 6.019523 35 H 4.885563 5.277308 6.696186 6.245408 6.910446 36 H 1.085143 2.128390 4.478822 3.909783 4.946447 37 H 4.932024 3.482960 1.080076 2.210874 2.943505 38 H 6.288641 4.841019 2.738706 2.738053 2.162304 39 H 8.220194 6.865899 5.072834 4.653786 3.404691 40 H 6.950829 6.156488 5.889950 4.632647 3.404650 41 H 4.480483 3.741653 4.033842 2.677736 2.146991 42 H 2.758370 4.154021 6.488016 6.216875 7.367280 43 H 3.076811 4.111411 6.090103 6.144410 7.430003 26 27 28 29 30 26 C 0.000000 27 C 1.385499 0.000000 28 C 2.408199 1.399635 0.000000 29 C 2.787589 2.425000 1.399015 0.000000 30 C 2.412719 2.787793 2.408279 1.386057 0.000000 31 C 3.720289 2.454083 1.435446 2.454698 3.721193 32 H 11.919406 13.236854 13.612959 12.730824 11.357103 33 H 11.056838 12.181262 12.176311 11.041189 9.793322 34 H 6.990237 8.252175 8.658455 7.906313 6.579231 35 H 8.089216 8.909434 8.703594 7.627878 6.657769 36 H 6.250217 7.318800 7.318955 6.247404 4.960177 37 H 2.923914 4.254136 5.283868 5.303708 4.304039 38 H 1.084356 2.131403 3.384877 3.871783 3.401476 39 H 2.147077 1.083965 2.156788 3.406798 3.871741 40 H 3.871655 3.406926 2.156191 1.084074 2.147689 41 H 3.391951 3.871096 3.392890 2.145205 1.083341 42 H 8.609918 9.730021 9.774224 8.704849 7.438292 43 H 8.498975 9.723575 10.003598 9.119326 7.804301 31 32 33 34 35 31 C 0.000000 32 H 15.022061 0.000000 33 H 13.465070 4.165620 0.000000 34 H 10.046650 5.512315 6.079437 0.000000 35 H 9.808714 7.970358 7.032321 4.190594 0.000000 36 H 8.636666 6.876035 4.876314 3.972010 5.134116 37 H 6.623879 9.745226 9.775796 5.018203 7.497435 38 H 4.583469 11.782914 11.262615 6.929033 8.530647 39 H 2.674934 14.052409 13.153505 9.056149 9.862408 40 H 2.676019 13.196859 11.227977 8.489846 7.721915 41 H 4.597153 10.724820 8.921447 6.142320 5.904538 42 H 11.081852 5.194617 2.573165 4.781402 6.252560 43 H 11.366361 4.810912 3.530141 4.758661 7.315559 36 37 38 39 40 36 H 0.000000 37 H 5.551284 0.000000 38 H 6.588956 2.281067 0.000000 39 H 8.308914 4.708384 2.454777 0.000000 40 H 6.577754 6.321362 4.955819 4.301701 0.000000 41 H 4.180382 4.774913 4.295211 4.955047 2.476677 42 H 2.493516 7.494853 8.824144 10.685849 8.982431 43 H 3.218097 6.969074 8.504730 10.575881 9.574971 41 42 43 41 H 0.000000 42 H 6.643228 0.000000 43 H 7.204026 1.776959 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3249918 0.0642612 0.0618947 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.0085387329 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2862.9744176569 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ 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-94797.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= 36561243. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1314. Iteration 1 A*A^-1 deviation from orthogonality is 2.12D-15 for 1946 1860. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1314. Iteration 1 A^-1*A deviation from orthogonality is 2.39D-15 for 2506 1732. Error on total polarization charges = 0.00838 SCF Done: E(RwB97XD) = -1754.31092692 A.U. after 3 cycles NFock= 3 Conv=0.48D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001627 -0.000000324 0.000000123 2 9 -0.000000142 -0.000002422 -0.000000122 3 9 -0.000001403 0.000001045 -0.000000069 4 8 0.000001420 0.000000514 0.000000100 5 1 0.000001632 0.000000643 0.000000193 6 7 0.000000360 0.000001822 0.000000128 7 7 0.000001238 0.000001314 0.000000196 8 7 0.000000543 0.000001728 0.000000132 9 7 -0.000000088 0.000000050 0.000000041 10 7 -0.000001619 -0.000001420 -0.000000277 11 6 0.000001150 0.000001395 0.000000169 12 6 -0.000000055 0.000002053 0.000000119 13 6 0.000000412 0.000001799 0.000000138 14 6 0.000000587 0.000000929 0.000000081 15 6 -0.000000181 0.000000025 0.000000002 16 6 0.000000098 -0.000000879 -0.000000087 17 6 -0.000000554 -0.000001583 -0.000000172 18 6 -0.000001450 -0.000001322 -0.000000198 19 6 -0.000001708 -0.000000559 -0.000000123 20 6 -0.000001144 0.000000328 -0.000000114 21 6 0.000000047 0.000000650 0.000000053 22 6 0.000000481 0.000000097 0.000000029 23 6 0.000001407 -0.000000658 0.000000089 24 6 0.000000511 -0.000000469 0.000000019 25 6 0.000000068 -0.000000651 -0.000000034 26 6 0.000000620 -0.000000969 -0.000000046 27 6 0.000000156 -0.000001315 -0.000000081 28 6 -0.000000801 -0.000001083 -0.000000213 29 6 -0.000001314 -0.000000634 -0.000000271 30 6 -0.000000919 -0.000000561 -0.000000131 31 6 -0.000001335 -0.000001135 0.000000095 32 1 0.000001617 0.000001071 0.000000195 33 1 -0.000000671 0.000002417 0.000000096 34 1 0.000000849 -0.000001072 0.000000002 35 1 -0.000001934 -0.000001952 -0.000000229 36 1 -0.000000500 0.000001094 0.000000032 37 1 0.000001932 -0.000001029 0.000000075 38 1 0.000001350 -0.000001049 0.000000055 39 1 0.000000569 -0.000001413 -0.000000013 40 1 -0.000002128 -0.000000594 -0.000000193 41 1 -0.000001342 -0.000000273 -0.000000113 42 1 -0.000000299 0.000002095 0.000000105 43 1 0.000000911 0.000002297 0.000000215 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002422 RMS 0.000000965 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 0.000000046 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= 7.28D-12 DEPred=-1.13D-11 R=-6.44D-01 Trust test=-6.44D-01 RLast= 3.15D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 -1 0 -1 -1 0 -1 0 0 0 -1 0 -1 0 0 -1 -1 0 ITU= 0 0 -1 0 -1 0 -1 -1 0 0 0 -1 -1 0 -1 0 0 0 -1 -1 ITU= 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 ITU= 0 -1 0 0 0 -1 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 ITU= 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 Eigenvalues --- 0.00221 0.00268 0.00364 0.00982 0.01164 Eigenvalues --- 0.01276 0.01558 0.01590 0.01688 0.01818 Eigenvalues --- 0.01867 0.01975 0.01990 0.02057 0.02102 Eigenvalues --- 0.02117 0.02144 0.02158 0.02165 0.02198 Eigenvalues --- 0.02212 0.02226 0.02257 0.02274 0.02391 Eigenvalues --- 0.02466 0.02530 0.02553 0.02601 0.02808 Eigenvalues --- 0.03241 0.03550 0.05079 0.05411 0.05500 Eigenvalues --- 0.05827 0.06322 0.06630 0.07126 0.07309 Eigenvalues --- 0.07927 0.08263 0.09242 0.10426 0.12347 Eigenvalues --- 0.13162 0.15153 0.15855 0.15914 0.15969 Eigenvalues --- 0.15994 0.16002 0.16010 0.16038 0.16131 Eigenvalues --- 0.16734 0.17801 0.19288 0.20636 0.20838 Eigenvalues --- 0.22017 0.22683 0.22863 0.22987 0.23846 Eigenvalues --- 0.24036 0.24290 0.24661 0.24779 0.25018 Eigenvalues --- 0.25125 0.25535 0.25858 0.26033 0.28261 Eigenvalues --- 0.29539 0.30095 0.30459 0.30981 0.32474 Eigenvalues --- 0.33237 0.34041 0.34414 0.34843 0.35014 Eigenvalues --- 0.35158 0.35204 0.35291 0.35391 0.35418 Eigenvalues --- 0.35447 0.35474 0.35625 0.35705 0.35792 Eigenvalues --- 0.36005 0.36223 0.36906 0.40672 0.42211 Eigenvalues --- 0.42425 0.42616 0.44231 0.45842 0.46643 Eigenvalues --- 0.46832 0.47933 0.48364 0.49100 0.50498 Eigenvalues --- 0.51287 0.51421 0.52036 0.52742 0.53523 Eigenvalues --- 0.55032 0.56215 0.56862 0.58200 0.61259 Eigenvalues --- 0.64732 0.68179 1.28582 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 221 220 219 218 217 216 215 214 213 212 RFO step: Lambda=-5.05505920D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.21486836D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005309 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29304 0.00000 0.00000 0.00000 0.00000 3.29304 R2 3.24018 -0.00000 0.00000 -0.00000 -0.00000 3.24018 R3 2.53678 -0.00000 0.00000 -0.00000 -0.00000 2.53678 R4 2.55221 -0.00000 0.00000 -0.00000 -0.00000 2.55221 R5 1.84800 -0.00000 0.00000 -0.00000 -0.00000 1.84800 R6 2.60080 0.00000 0.00000 -0.00000 -0.00000 2.60080 R7 2.55997 -0.00000 0.00000 0.00000 0.00000 2.55997 R8 2.49910 -0.00000 0.00000 0.00000 0.00000 2.49910 R9 2.55995 -0.00000 0.00000 -0.00000 -0.00000 2.55995 R10 2.49648 0.00000 0.00000 -0.00000 -0.00000 2.49648 R11 2.53354 -0.00000 0.00000 -0.00000 -0.00000 2.53354 R12 2.74557 0.00000 0.00000 0.00000 0.00000 2.74557 R13 2.45942 0.00000 0.00000 -0.00000 -0.00000 2.45942 R14 2.60205 0.00000 0.00000 0.00000 0.00000 2.60205 R15 2.19169 -0.00000 0.00000 -0.00000 -0.00000 2.19169 R16 2.04129 -0.00000 0.00000 0.00000 0.00000 2.04129 R17 2.04008 -0.00000 0.00000 0.00000 0.00000 2.04008 R18 2.86815 -0.00000 0.00000 0.00000 0.00000 2.86815 R19 2.05300 -0.00000 0.00000 0.00000 0.00000 2.05300 R20 2.06547 -0.00000 0.00000 0.00000 0.00000 2.06547 R21 2.96816 0.00000 0.00000 -0.00000 -0.00000 2.96815 R22 2.77703 0.00000 0.00000 0.00000 0.00000 2.77704 R23 2.79643 0.00000 0.00000 0.00000 0.00000 2.79643 R24 2.77796 0.00000 0.00000 0.00000 0.00000 2.77796 R25 2.99340 -0.00000 0.00000 -0.00000 -0.00000 2.99340 R26 2.54433 0.00000 0.00000 -0.00000 -0.00000 2.54433 R27 2.04475 0.00000 0.00000 0.00000 0.00000 2.04475 R28 2.73856 0.00000 0.00000 0.00000 0.00000 2.73856 R29 2.55135 -0.00000 0.00000 -0.00000 -0.00000 2.55135 R30 2.05689 0.00000 0.00000 -0.00000 -0.00000 2.05689 R31 2.52421 -0.00000 0.00000 -0.00000 -0.00000 2.52421 R32 2.79141 0.00000 0.00000 0.00000 0.00000 2.79142 R33 2.05062 0.00000 0.00000 0.00000 0.00000 2.05062 R34 2.58393 -0.00000 0.00000 -0.00000 -0.00000 2.58393 R35 2.04105 -0.00000 0.00000 0.00000 0.00000 2.04105 R36 2.78904 -0.00000 0.00000 -0.00000 -0.00000 2.78904 R37 2.64643 -0.00000 0.00000 -0.00000 -0.00000 2.64643 R38 2.64541 -0.00000 0.00000 -0.00000 -0.00000 2.64541 R39 2.61821 0.00000 0.00000 0.00000 0.00000 2.61821 R40 2.04914 -0.00000 0.00000 0.00000 0.00000 2.04914 R41 2.64493 0.00000 0.00000 0.00000 0.00000 2.64493 R42 2.04840 0.00000 0.00000 0.00000 0.00000 2.04840 R43 2.64376 0.00000 0.00000 0.00000 0.00000 2.64376 R44 2.71260 0.00000 0.00000 0.00000 0.00000 2.71260 R45 2.61927 0.00000 0.00000 0.00000 0.00000 2.61927 R46 2.04860 0.00000 0.00000 0.00000 0.00000 2.04860 R47 2.04722 -0.00000 0.00000 0.00000 0.00000 2.04722 A1 1.55382 0.00000 0.00000 -0.00000 -0.00000 1.55382 A2 1.86579 -0.00000 0.00000 0.00000 0.00000 1.86579 A3 1.79398 -0.00000 0.00000 -0.00000 -0.00000 1.79398 A4 1.79334 -0.00000 0.00000 0.00000 0.00000 1.79334 A5 1.90975 0.00000 0.00000 -0.00000 -0.00000 1.90975 A6 2.09552 0.00000 0.00000 0.00000 0.00000 2.09552 A7 2.27767 -0.00000 0.00000 -0.00000 -0.00000 2.27767 A8 1.94989 -0.00000 0.00000 -0.00000 -0.00000 1.94989 A9 2.00092 0.00000 0.00000 0.00000 0.00000 2.00092 A10 2.15845 -0.00000 0.00000 -0.00000 -0.00000 2.15845 A11 2.12382 -0.00000 0.00000 0.00000 0.00000 2.12382 A12 1.92676 0.00000 0.00000 0.00000 0.00000 1.92676 A13 2.21229 -0.00000 0.00000 0.00000 0.00000 2.21229 A14 2.14413 -0.00000 0.00000 -0.00000 -0.00000 2.14413 A15 1.92572 -0.00000 0.00000 0.00000 0.00000 1.92572 A16 1.88882 0.00000 0.00000 -0.00000 -0.00000 1.88882 A17 1.90501 0.00000 0.00000 -0.00000 -0.00000 1.90501 A18 1.96050 0.00000 0.00000 -0.00000 -0.00000 1.96050 A19 1.87661 -0.00000 0.00000 0.00000 0.00000 1.87661 A20 1.90664 -0.00000 0.00000 -0.00000 -0.00000 1.90664 A21 1.97503 -0.00000 0.00000 0.00000 0.00000 1.97503 A22 2.00789 0.00000 0.00000 0.00000 0.00000 2.00790 A23 2.00664 -0.00000 0.00000 0.00000 0.00000 2.00664 A24 2.11579 0.00000 0.00000 -0.00000 -0.00000 2.11579 A25 2.11004 0.00000 0.00000 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2.10200 A63 2.07341 -0.00000 0.00000 0.00000 0.00000 2.07341 A64 2.08894 -0.00000 0.00000 -0.00000 -0.00000 2.08894 A65 2.09960 0.00000 0.00000 0.00000 0.00000 2.09960 A66 2.09463 -0.00000 0.00000 -0.00000 -0.00000 2.09463 A67 2.09625 -0.00000 0.00000 0.00000 0.00000 2.09625 A68 2.09265 0.00000 0.00000 -0.00000 -0.00000 2.09265 A69 2.09428 0.00000 0.00000 0.00000 0.00000 2.09428 A70 2.08913 -0.00000 0.00000 -0.00000 -0.00000 2.08913 A71 2.09442 -0.00000 0.00000 -0.00000 -0.00000 2.09442 A72 2.09963 0.00000 0.00000 0.00000 0.00000 2.09963 A73 2.10754 0.00000 0.00000 0.00000 0.00000 2.10754 A74 2.07912 -0.00000 0.00000 -0.00000 -0.00000 2.07912 A75 2.09653 -0.00000 0.00000 0.00000 0.00000 2.09653 A76 3.14130 0.00000 0.00000 -0.00000 -0.00000 3.14130 A77 3.14161 -0.00000 0.00000 -0.00000 -0.00000 3.14160 D1 0.00755 -0.00000 0.00000 -0.00000 -0.00000 0.00755 D2 3.13403 -0.00000 0.00000 -0.00001 -0.00001 3.13403 D3 -0.00857 0.00000 0.00000 0.00000 0.00000 -0.00857 D4 3.12222 -0.00000 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0.00000 0.00001 0.00001 2.44870 D42 -0.10131 -0.00000 0.00000 0.00001 0.00001 -0.10130 D43 0.07858 0.00000 0.00000 -0.00001 -0.00001 0.07857 D44 2.67211 0.00000 0.00000 -0.00000 -0.00000 2.67211 D45 -2.39380 0.00000 0.00000 -0.00001 -0.00001 -2.39381 D46 0.19973 0.00000 0.00000 -0.00000 -0.00000 0.19973 D47 -2.89633 -0.00000 0.00000 -0.00001 -0.00001 -2.89634 D48 0.26216 -0.00000 0.00000 -0.00001 -0.00001 0.26215 D49 -0.27479 -0.00000 0.00000 -0.00001 -0.00001 -0.27480 D50 2.88369 0.00000 0.00000 -0.00000 -0.00000 2.88369 D51 2.28131 -0.00000 0.00000 -0.00001 -0.00001 2.28130 D52 -0.84339 -0.00000 0.00000 -0.00001 -0.00001 -0.84340 D53 0.05889 0.00000 0.00000 0.00002 0.00002 0.05890 D54 3.08812 0.00000 0.00000 0.00001 0.00001 3.08813 D55 -2.51433 0.00000 0.00000 0.00001 0.00001 -2.51432 D56 0.51490 0.00000 0.00000 0.00001 0.00001 0.51490 D57 1.21944 0.00000 0.00000 0.00002 0.00002 1.21946 D58 -2.03451 0.00000 0.00000 0.00001 0.00001 -2.03450 D59 -0.22433 0.00000 0.00000 0.00000 0.00000 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0.00000 0.00000 0.00004 0.00004 -1.89423 D79 -2.68465 0.00000 0.00000 0.00005 0.00005 -2.68460 D80 0.44102 0.00000 0.00000 0.00004 0.00004 0.44106 D81 0.00825 -0.00000 0.00000 -0.00000 -0.00000 0.00825 D82 3.13969 -0.00000 0.00000 -0.00000 -0.00000 3.13969 D83 -3.12139 0.00000 0.00000 0.00000 0.00000 -3.12139 D84 0.01005 -0.00000 0.00000 0.00000 0.00000 0.01005 D85 -2.95311 0.00000 0.00000 0.00002 0.00002 -2.95309 D86 0.18894 0.00000 0.00000 0.00003 0.00003 0.18897 D87 0.19905 0.00000 0.00000 0.00003 0.00003 0.19908 D88 -2.94207 0.00000 0.00000 0.00003 0.00003 -2.94205 D89 -3.13229 0.00000 0.00000 0.00000 0.00000 -3.13228 D90 0.02182 0.00000 0.00000 0.00000 0.00000 0.02182 D91 0.00885 -0.00000 0.00000 0.00000 0.00000 0.00885 D92 -3.12023 0.00000 0.00000 0.00000 0.00000 -3.12023 D93 3.13425 -0.00000 0.00000 -0.00000 -0.00000 3.13425 D94 -0.00632 -0.00000 0.00000 -0.00000 -0.00000 -0.00632 D95 -0.00689 -0.00000 0.00000 -0.00000 -0.00000 -0.00689 D96 3.13573 0.00000 0.00000 -0.00000 -0.00000 3.13573 D97 -0.00478 0.00000 0.00000 -0.00000 -0.00000 -0.00478 D98 -3.14010 0.00000 0.00000 0.00000 0.00000 -3.14010 D99 3.12451 0.00000 0.00000 -0.00000 -0.00000 3.12451 D100 -0.01082 0.00000 0.00000 -0.00000 -0.00000 -0.01082 D101 -0.00135 -0.00000 0.00000 -0.00000 -0.00000 -0.00135 D102 -3.13954 -0.00000 0.00000 -0.00000 -0.00000 -3.13954 D103 3.13399 -0.00000 0.00000 -0.00000 -0.00000 3.13399 D104 -0.00420 -0.00000 0.00000 -0.00000 -0.00000 -0.00420 D105 0.00328 -0.00000 0.00000 0.00000 0.00000 0.00328 D106 -3.14003 -0.00000 0.00000 -0.00000 -0.00000 -3.14003 D107 3.14146 0.00000 0.00000 0.00000 0.00000 3.14146 D108 -0.00185 -0.00000 0.00000 -0.00000 -0.00000 -0.00185 D109 0.00090 0.00000 0.00000 0.00000 0.00000 0.00090 D110 3.14146 -0.00000 0.00000 0.00000 0.00000 3.14146 D111 -3.13897 0.00000 0.00000 0.00000 0.00000 -3.13897 D112 0.00159 -0.00000 0.00000 0.00000 0.00000 0.00159 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000241 0.000006 NO RMS Displacement 0.000053 0.000004 NO Predicted change in Energy=-2.817812D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.698710 5.255579 7.297055 2 9 0 -1.098355 8.020931 3.889359 3 9 0 3.916413 9.708263 4.006324 4 8 0 3.114780 5.639106 4.848425 5 1 0 3.293401 5.419489 3.912377 6 7 0 5.245546 7.458525 0.932324 7 7 0 4.379130 6.034007 2.446581 8 7 0 4.970308 7.082072 3.068829 9 7 0 2.057567 7.509871 8.469817 10 7 0 -0.507813 9.397729 15.390419 11 6 0 4.568088 6.309412 1.168418 12 6 0 5.475828 7.918175 2.150770 13 6 0 4.955350 7.170338 4.518962 14 6 0 3.553398 6.928316 5.047684 15 6 0 2.441502 8.032683 4.942355 16 6 0 1.081364 7.560715 4.600150 17 6 0 0.136008 8.437722 4.212914 18 6 0 0.376408 9.857436 4.376473 19 6 0 1.664992 10.258651 4.339160 20 6 0 2.680486 9.398549 4.454207 21 6 0 3.101120 7.551007 6.299587 22 6 0 2.320504 6.882239 7.360421 23 6 0 1.044278 5.475785 8.866509 24 6 0 1.333903 6.725470 9.339876 25 6 0 0.939469 7.282813 10.648334 26 6 0 0.403421 6.470788 11.655543 27 6 0 0.027343 7.009769 12.875245 28 6 0 0.189697 8.380502 13.107003 29 6 0 0.730791 9.201262 12.111607 30 6 0 1.101328 8.651358 10.894454 31 6 0 -0.196053 8.943308 14.369917 32 1 0 4.204356 5.657446 0.387728 33 1 0 5.989677 8.831448 2.410283 34 1 0 0.851253 6.506436 4.679794 35 1 0 -0.454188 10.488501 4.687289 36 1 0 3.741276 8.326350 6.707730 37 1 0 0.481708 4.685439 9.341307 38 1 0 0.286231 5.404469 11.497251 39 1 0 -0.385497 6.374025 13.650081 40 1 0 0.857131 10.262480 12.293461 41 1 0 1.520902 9.280582 10.118785 42 1 0 5.341400 8.145017 4.803967 43 1 0 5.601840 6.391932 4.932226 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.204146 0.000000 3 F 5.964353 5.292322 0.000000 4 O 2.854494 4.933904 4.231996 0.000000 5 H 3.745123 5.104464 4.334807 0.977917 0.000000 6 N 7.612018 7.021783 4.034525 4.815215 4.104785 7 N 5.596221 6.002693 4.018341 2.742878 1.924837 8 N 5.649542 6.195434 2.981019 2.948236 2.507543 9 N 2.566316 5.585841 5.311404 4.210931 5.164033 10 N 9.355677 11.598219 12.217522 11.763676 12.728749 11 C 6.848655 6.514706 4.475553 4.012962 3.153744 12 C 6.916666 6.800965 3.013183 4.248063 3.756284 13 C 4.689328 6.145506 2.789848 2.416798 2.489074 14 C 3.361187 4.916740 2.990706 1.376282 1.906063 15 C 3.716000 3.693173 2.420555 2.488239 2.935194 16 C 3.601119 2.338417 3.605842 2.808737 3.154519 17 C 4.698935 1.342407 3.993546 4.136328 4.378262 18 C 5.608508 2.405194 3.562429 5.051310 5.331005 19 C 5.812143 3.584104 2.341495 4.868411 5.123606 20 C 5.119557 4.061591 1.350569 3.804922 4.062285 21 C 2.868917 4.864732 3.252308 2.400296 3.206105 22 C 1.742603 5.003348 4.667259 2.913139 3.869777 23 C 1.714631 5.986707 7.055808 4.523124 5.441061 24 C 2.542987 6.107555 6.634244 4.952256 5.916330 25 C 3.989636 7.097977 7.672112 6.408798 7.374692 26 C 4.706477 8.060514 9.018476 7.374281 8.331496 27 C 6.081682 9.112397 10.053084 8.708664 9.671046 28 C 6.767405 9.314147 9.923393 9.180168 10.146020 29 C 6.299619 8.505546 8.723580 8.433633 9.385955 30 C 4.982917 7.369355 7.515856 7.048554 7.999972 31 C 8.198467 10.559689 11.175939 10.608402 11.573838 32 H 7.360608 6.779839 5.439326 4.591876 3.648234 33 H 7.421575 7.285932 2.759452 4.939698 4.600832 34 H 3.022065 2.592191 4.483354 2.429867 2.781091 35 H 6.231318 2.672180 4.491618 6.023299 6.351362 36 H 3.734837 5.608789 3.039400 3.327279 4.057637 37 H 2.446451 6.583755 8.092466 5.294199 6.157737 38 H 4.433838 8.163514 9.370958 7.229290 8.159265 39 H 6.779070 9.924322 11.073646 9.500590 10.453148 40 H 7.123299 8.915010 8.851159 9.049924 9.981610 41 H 4.918783 6.874080 6.579025 6.601325 7.521255 42 H 5.275749 6.505563 2.260656 3.352522 3.523880 43 H 4.702992 6.973795 3.833538 2.599853 2.704556 6 7 8 9 10 6 N 0.000000 7 N 2.252311 0.000000 8 N 2.186807 1.354668 0.000000 9 N 8.184110 6.621722 6.151240 0.000000 10 N 15.681141 14.238672 13.681874 7.618393 0.000000 11 C 1.354677 1.321080 2.090537 7.813722 15.413234 12 C 1.322467 2.200077 1.340690 7.195942 14.604155 13 C 3.609881 2.432702 1.452894 4.911383 12.369155 14 C 4.481147 2.871822 2.438677 3.779777 11.382601 15 C 4.926730 3.738716 3.287647 3.586605 10.941840 16 C 5.550118 4.224211 4.206891 3.991226 11.060290 17 C 6.150486 5.186701 5.149483 4.761777 11.237114 18 C 6.428487 5.862157 5.524175 5.009274 11.058941 19 C 5.680458 5.366192 4.757048 4.977172 11.295690 20 C 4.769370 4.270374 3.539580 4.481101 11.391488 21 C 5.780538 4.333619 3.761856 2.408443 9.953794 22 C 7.085790 5.394744 5.047689 1.301467 8.877383 23 C 9.194194 7.255916 7.183799 2.306864 7.768657 24 C 9.301895 7.567631 7.257868 1.376944 6.866000 25 C 10.628924 8.981065 8.587017 2.459193 5.390256 26 C 11.807168 10.040021 9.744834 3.736942 4.831835 27 C 13.040874 11.342275 10.981982 4.876444 3.509251 28 C 13.214934 11.691963 11.193977 5.074488 2.595237 29 C 12.181811 10.805305 10.209619 4.228921 3.510463 30 C 10.855480 9.431918 8.869728 2.845391 4.833229 31 C 14.573418 13.098179 12.564637 6.476475 1.159791 32 H 2.150476 2.100290 3.131220 8.565065 16.164003 33 H 2.150119 3.228136 2.129111 7.343434 14.526596 34 H 5.853189 4.201945 4.460177 4.101993 11.176946 35 H 7.467763 6.944369 6.606688 5.430347 10.758701 36 H 6.030859 4.880479 4.037369 2.570305 9.725827 37 H 10.054609 8.034039 8.076841 3.349663 7.731532 38 H 11.850386 9.953028 9.787402 4.090929 5.633239 39 H 13.950848 12.179314 11.880610 5.838993 3.490920 40 H 12.497832 11.280315 10.589007 4.861909 3.493138 41 H 10.078885 8.807521 8.150689 2.478411 5.649738 42 H 3.933202 3.307506 2.068397 4.962402 12.159587 43 H 4.154971 2.793127 2.085035 5.130907 12.479442 11 12 13 14 15 11 C 0.000000 12 C 2.092157 0.000000 13 C 3.480992 2.537418 0.000000 14 C 4.057258 3.614923 1.517758 0.000000 15 C 4.662041 4.124705 2.691158 1.570680 0.000000 16 C 5.049732 5.043665 3.894452 2.590593 1.479809 17 C 5.782905 5.747699 4.992592 3.828015 2.451824 18 C 6.360054 5.892247 5.311074 4.373047 2.813283 19 C 5.837641 4.978890 4.516244 3.893484 2.433464 20 C 4.888989 3.912961 3.184984 2.686307 1.470031 21 C 5.479274 4.794447 2.598788 1.469544 1.584041 22 C 6.612160 6.178163 3.885782 2.621241 2.680524 23 C 8.507218 8.408629 6.088445 4.794679 4.887632 24 C 8.798055 8.382203 6.045990 4.836343 4.719510 25 C 10.197215 9.653540 7.328653 6.190765 5.947824 26 C 11.284958 10.870370 8.493539 7.334540 7.187502 27 C 12.576115 12.063397 9.702500 8.585477 8.354955 28 C 12.883693 12.173577 9.895979 8.853019 8.476620 29 C 11.951612 11.107653 8.922993 7.939295 7.462593 30 C 10.587677 9.804378 7.595644 6.570102 6.132399 31 C 14.279847 13.510318 11.257073 10.248054 9.831830 32 H 1.080203 3.136216 4.463174 4.873812 5.430840 33 H 3.150208 1.079563 2.876742 4.063650 4.431587 34 H 5.116976 5.456708 4.160558 2.759513 2.219743 35 H 7.420950 6.943025 6.348357 5.372667 3.805407 36 H 5.952783 4.892970 2.756999 2.178427 2.211832 37 H 9.280727 9.332504 7.031586 5.735937 5.864777 38 H 11.217754 10.982137 8.579947 7.388735 7.383723 39 H 13.428853 12.998988 10.608304 9.477519 9.304170 40 H 12.375966 11.388692 9.316629 8.419489 7.843532 41 H 9.910714 8.999270 6.899752 5.948131 5.403720 42 H 4.145440 2.666267 1.086398 2.176399 2.905371 43 H 3.904061 3.175183 1.093001 2.120648 3.560885 16 17 18 19 20 16 C 0.000000 17 C 1.346399 0.000000 18 C 2.412866 1.449184 0.000000 19 C 2.772652 2.381074 1.350117 0.000000 20 C 2.440517 2.730527 2.350616 1.335754 0.000000 21 C 2.639620 3.732607 4.054878 3.638278 2.644952 22 C 3.100790 4.135015 4.640609 4.577977 3.861021 23 C 4.748697 5.590525 6.309147 6.614982 6.126472 24 C 4.819379 5.536470 5.946543 6.131896 5.729607 25 C 6.056227 6.587411 6.803084 7.013392 6.773086 26 C 7.171200 7.702796 8.028385 8.334802 8.100373 27 C 8.360125 8.779911 8.969960 9.279110 9.146547 28 C 8.592652 8.894435 8.856543 9.087300 9.061530 29 C 7.696511 7.957770 7.771000 7.899477 7.904177 30 C 6.388127 6.754292 6.668149 6.772960 6.672992 31 C 9.949458 10.174999 10.051481 10.286385 10.334555 32 H 5.578531 6.238063 6.942852 6.575201 5.731865 33 H 5.522845 6.137584 6.035507 4.945743 3.930645 34 H 1.082034 2.111733 3.398041 3.854519 3.429475 35 H 3.307181 2.186106 1.088457 2.159849 3.326936 36 H 3.478968 4.385711 4.370506 3.695249 2.711688 37 H 5.577218 6.363925 7.170092 7.581710 7.136650 38 H 7.269913 7.892069 8.398960 8.757987 8.443317 39 H 9.244521 9.674241 9.935515 10.295052 10.154413 40 H 8.157013 8.315348 7.941905 7.995222 8.094746 41 H 5.797108 6.124349 5.883601 5.863569 5.783251 42 H 4.304749 5.247011 5.269372 4.266084 2.962118 43 H 4.680922 5.880304 6.294737 5.549956 4.219307 21 22 23 24 25 21 C 0.000000 22 C 1.477154 0.000000 23 C 3.889247 2.423874 0.000000 24 C 3.612192 2.217250 1.367359 0.000000 25 C 4.863771 3.588605 2.539929 1.475897 0.000000 26 C 6.093498 4.721501 3.029759 2.508580 1.400429 27 C 7.278759 5.973955 4.411035 3.779783 2.421912 28 C 7.450193 6.309385 5.210517 4.270783 2.795020 29 C 6.490099 5.520763 4.950568 3.765075 2.421810 30 C 5.130570 4.135887 3.768300 2.485931 1.399889 31 C 8.828369 7.727490 6.621907 5.706215 4.230465 32 H 6.304980 7.325808 9.050349 9.461560 10.889506 33 H 5.010985 6.462671 8.797744 8.609915 9.786131 34 H 2.962559 3.079884 4.316025 4.690126 6.019469 35 H 4.885549 5.277279 6.696163 6.245337 6.910338 36 H 1.085143 2.128392 4.478822 3.909790 4.946459 37 H 4.932025 3.482960 1.080076 2.210874 2.943504 38 H 6.288636 4.841016 2.738709 2.738052 2.162304 39 H 8.220192 6.865898 5.072835 4.653786 3.404691 40 H 6.950835 6.156490 5.889947 4.632647 3.404650 41 H 4.480490 3.741655 4.033838 2.677736 2.146991 42 H 2.758366 4.154020 6.488013 6.216882 7.367294 43 H 3.076805 4.111411 6.090097 6.144421 7.430025 26 27 28 29 30 26 C 0.000000 27 C 1.385499 0.000000 28 C 2.408199 1.399635 0.000000 29 C 2.787589 2.425000 1.399015 0.000000 30 C 2.412719 2.787793 2.408279 1.386057 0.000000 31 C 3.720289 2.454083 1.435446 2.454699 3.721193 32 H 11.919408 13.236854 13.612953 12.730814 11.357094 33 H 11.056844 12.181272 12.176327 11.041211 9.793342 34 H 6.990200 8.252126 8.658385 7.906228 6.579151 35 H 8.089133 8.909325 8.703438 7.627690 6.657599 36 H 6.250219 7.318806 7.318972 6.247430 4.960203 37 H 2.923917 4.254136 5.283865 5.303703 4.304034 38 H 1.084356 2.131403 3.384877 3.871784 3.401476 39 H 2.147077 1.083965 2.156788 3.406799 3.871741 40 H 3.871656 3.406926 2.156191 1.084074 2.147689 41 H 3.391951 3.871096 3.392890 2.145206 1.083341 42 H 8.609923 9.730032 9.774248 8.704882 7.438322 43 H 8.498986 9.723595 10.003634 9.119373 7.804344 31 32 33 34 35 31 C 0.000000 32 H 15.022054 0.000000 33 H 13.465089 4.165620 0.000000 34 H 10.046575 5.512342 6.079454 0.000000 35 H 9.808545 7.970404 7.032352 4.190594 0.000000 36 H 8.636684 6.876039 4.876319 3.972007 5.134101 37 H 6.623876 9.745228 9.775797 5.018196 7.497420 38 H 4.583469 11.782920 11.262614 6.929018 8.530603 39 H 2.674934 14.052411 13.153511 9.056110 9.862316 40 H 2.676020 13.196846 11.228005 8.489748 7.721690 41 H 4.597153 10.724808 8.921473 6.142225 5.904337 42 H 11.081880 5.194617 2.573164 4.781400 6.252549 43 H 11.366402 4.810913 3.530135 4.758666 7.315554 36 37 38 39 40 36 H 0.000000 37 H 5.551283 0.000000 38 H 6.588948 2.281076 0.000000 39 H 8.308915 4.708386 2.454778 0.000000 40 H 6.577788 6.321356 4.955820 4.301701 0.000000 41 H 4.180421 4.774907 4.295211 4.955047 2.476678 42 H 2.493510 7.494848 8.824137 10.685856 8.982475 43 H 3.218087 6.969065 8.504725 10.575894 9.575029 41 42 43 41 H 0.000000 42 H 6.643268 0.000000 43 H 7.204078 1.776959 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3249935 0.0642615 0.0618947 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.0096248803 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2862.9755037797 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ 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-94797.chk" B after Tr= 0.000011 0.000000 0.000002 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36561243. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 218. Iteration 1 A*A^-1 deviation from orthogonality is 2.45D-15 for 3204 3173. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 3010. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2881 1874. Error on total polarization charges = 0.00838 SCF Done: E(RwB97XD) = -1754.31092692 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 0.000001571 -0.000000177 0.000000026 2 9 -0.000000189 -0.000002434 -0.000000211 3 9 -0.000001339 0.000001030 -0.000000021 4 8 0.000001303 0.000000447 0.000000259 5 1 0.000001661 0.000000706 0.000000130 6 7 0.000000268 0.000001756 0.000000285 7 7 0.000001168 0.000001291 0.000000216 8 7 0.000000619 0.000001657 0.000000142 9 7 0.000000133 -0.000000022 0.000000113 10 7 -0.000001511 -0.000001428 -0.000000164 11 6 0.000001255 0.000001373 0.000000022 12 6 -0.000000090 0.000002253 0.000000081 13 6 0.000000428 0.000001722 0.000000118 14 6 0.000000979 0.000001333 0.000000098 15 6 -0.000000569 -0.000000324 -0.000000171 16 6 0.000000253 -0.000000938 -0.000000004 17 6 -0.000000485 -0.000001363 -0.000000069 18 6 -0.000001595 -0.000001593 -0.000000185 19 6 -0.000001768 -0.000000355 -0.000000207 20 6 -0.000000958 0.000000207 0.000000065 21 6 -0.000000228 0.000000578 0.000000086 22 6 0.000000587 0.000000064 -0.000000011 23 6 0.000001282 -0.000000751 0.000000149 24 6 0.000000518 -0.000000381 -0.000000064 25 6 0.000000023 -0.000000720 -0.000000040 26 6 0.000000521 -0.000000978 0.000000072 27 6 0.000000137 -0.000001291 -0.000000142 28 6 -0.000000736 -0.000000975 -0.000000047 29 6 -0.000001283 -0.000000751 -0.000000192 30 6 -0.000000898 -0.000000373 -0.000000064 31 6 -0.000001431 -0.000001229 -0.000000304 32 1 0.000001628 0.000001053 0.000000217 33 1 -0.000000663 0.000002403 0.000000067 34 1 0.000000858 -0.000000977 0.000000008 35 1 -0.000001917 -0.000001936 -0.000000335 36 1 -0.000000546 0.000001128 -0.000000040 37 1 0.000001938 -0.000001038 0.000000082 38 1 0.000001298 -0.000001033 0.000000025 39 1 0.000000541 -0.000001403 -0.000000047 40 1 -0.000002051 -0.000000625 -0.000000181 41 1 -0.000001299 -0.000000295 -0.000000080 42 1 -0.000000279 0.000002080 0.000000106 43 1 0.000000863 0.000002310 0.000000210 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002434 RMS 0.000000967 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 0.000000067 Search for a local minimum. Step number 222 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 222 DE= 3.18D-11 DEPred=-2.82D-11 R=-1.13D+00 Trust test=-1.13D+00 RLast= 1.39D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 -1 -1 0 -1 -1 0 -1 0 0 0 -1 0 -1 0 0 -1 -1 ITU= 0 0 0 -1 0 -1 0 -1 -1 0 0 0 -1 -1 0 -1 0 0 0 -1 ITU= -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 ITU= 0 0 -1 0 0 0 -1 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 ITU= -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 Eigenvalues --- 0.00221 0.00268 0.00364 0.00982 0.01164 Eigenvalues --- 0.01276 0.01558 0.01590 0.01688 0.01818 Eigenvalues --- 0.01867 0.01975 0.01990 0.02057 0.02102 Eigenvalues --- 0.02117 0.02144 0.02158 0.02165 0.02198 Eigenvalues --- 0.02212 0.02226 0.02257 0.02274 0.02391 Eigenvalues --- 0.02466 0.02530 0.02553 0.02601 0.02808 Eigenvalues --- 0.03241 0.03550 0.05079 0.05411 0.05500 Eigenvalues --- 0.05827 0.06322 0.06630 0.07126 0.07309 Eigenvalues --- 0.07927 0.08263 0.09242 0.10426 0.12347 Eigenvalues --- 0.13162 0.15153 0.15855 0.15914 0.15969 Eigenvalues --- 0.15994 0.16002 0.16010 0.16038 0.16131 Eigenvalues --- 0.16734 0.17801 0.19288 0.20636 0.20838 Eigenvalues --- 0.22017 0.22683 0.22863 0.22987 0.23846 Eigenvalues --- 0.24036 0.24290 0.24661 0.24779 0.25018 Eigenvalues --- 0.25125 0.25535 0.25858 0.26033 0.28261 Eigenvalues --- 0.29539 0.30095 0.30459 0.30981 0.32474 Eigenvalues --- 0.33237 0.34041 0.34414 0.34843 0.35014 Eigenvalues --- 0.35158 0.35204 0.35291 0.35391 0.35418 Eigenvalues --- 0.35447 0.35474 0.35625 0.35705 0.35792 Eigenvalues --- 0.36005 0.36223 0.36906 0.40672 0.42211 Eigenvalues --- 0.42425 0.42616 0.44231 0.45842 0.46643 Eigenvalues --- 0.46832 0.47933 0.48364 0.49100 0.50498 Eigenvalues --- 0.51287 0.51421 0.52036 0.52742 0.53523 Eigenvalues --- 0.55032 0.56215 0.56862 0.58200 0.61259 Eigenvalues --- 0.64732 0.68179 1.28582 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 222 221 220 219 218 217 216 215 214 213 RFO step: Lambda=-1.18671705D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.37246 0.62754 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003258 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29304 -0.00000 -0.00000 0.00000 -0.00000 3.29304 R2 3.24018 0.00000 0.00000 0.00000 0.00000 3.24018 R3 2.53678 0.00000 0.00000 -0.00000 -0.00000 2.53678 R4 2.55221 -0.00000 0.00000 -0.00000 0.00000 2.55221 R5 1.84800 0.00000 0.00000 -0.00000 0.00000 1.84800 R6 2.60080 0.00000 0.00000 0.00000 0.00000 2.60080 R7 2.55997 -0.00000 -0.00000 0.00000 -0.00000 2.55997 R8 2.49910 -0.00000 -0.00000 -0.00000 -0.00000 2.49910 R9 2.55995 0.00000 0.00000 0.00000 0.00000 2.55995 R10 2.49648 0.00000 0.00000 0.00000 0.00000 2.49648 R11 2.53354 0.00000 0.00000 0.00000 0.00000 2.53354 R12 2.74557 0.00000 -0.00000 0.00000 -0.00000 2.74557 R13 2.45942 0.00000 0.00000 0.00000 0.00000 2.45942 R14 2.60205 -0.00000 -0.00000 -0.00000 -0.00000 2.60205 R15 2.19169 0.00000 0.00000 -0.00000 0.00000 2.19169 R16 2.04129 -0.00000 -0.00000 -0.00000 -0.00000 2.04129 R17 2.04008 -0.00000 -0.00000 -0.00000 -0.00000 2.04008 R18 2.86815 -0.00000 -0.00000 0.00000 -0.00000 2.86815 R19 2.05300 -0.00000 -0.00000 0.00000 -0.00000 2.05300 R20 2.06547 -0.00000 -0.00000 -0.00000 -0.00000 2.06547 R21 2.96815 -0.00000 0.00000 -0.00000 0.00000 2.96815 R22 2.77704 -0.00000 -0.00000 0.00000 -0.00000 2.77704 R23 2.79643 -0.00000 -0.00000 0.00000 -0.00000 2.79643 R24 2.77796 -0.00000 -0.00000 0.00000 -0.00000 2.77796 R25 2.99340 0.00000 0.00000 0.00000 0.00000 2.99340 R26 2.54433 0.00000 0.00000 -0.00000 0.00000 2.54433 R27 2.04475 -0.00000 -0.00000 0.00000 -0.00000 2.04475 R28 2.73856 -0.00000 -0.00000 0.00000 -0.00000 2.73856 R29 2.55135 0.00000 0.00000 -0.00000 0.00000 2.55135 R30 2.05689 -0.00000 0.00000 -0.00000 0.00000 2.05689 R31 2.52421 0.00000 0.00000 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1.86579 A3 1.79398 0.00000 0.00000 0.00000 0.00000 1.79398 A4 1.79334 -0.00000 -0.00000 -0.00000 -0.00000 1.79334 A5 1.90975 0.00000 0.00000 0.00000 0.00000 1.90975 A6 2.09552 -0.00000 -0.00000 -0.00000 -0.00000 2.09552 A7 2.27767 0.00000 0.00000 -0.00000 0.00000 2.27767 A8 1.94989 0.00000 0.00000 -0.00000 0.00000 1.94989 A9 2.00092 -0.00000 -0.00000 0.00000 -0.00000 2.00092 A10 2.15845 0.00000 0.00000 0.00000 0.00000 2.15845 A11 2.12382 -0.00000 -0.00000 -0.00000 -0.00000 2.12382 A12 1.92676 -0.00000 -0.00000 -0.00000 -0.00000 1.92676 A13 2.21229 0.00000 -0.00000 0.00000 -0.00000 2.21229 A14 2.14413 0.00000 0.00000 -0.00000 0.00000 2.14413 A15 1.92572 -0.00000 -0.00000 -0.00000 -0.00000 1.92572 A16 1.88882 0.00000 0.00000 -0.00000 0.00000 1.88882 A17 1.90501 0.00000 0.00000 0.00000 0.00000 1.90501 A18 1.96050 -0.00000 0.00000 -0.00000 0.00000 1.96050 A19 1.87661 0.00000 -0.00000 0.00000 -0.00000 1.87661 A20 1.90664 -0.00000 0.00000 -0.00000 0.00000 1.90664 A21 1.97503 0.00000 -0.00000 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0.02182 -0.00000 -0.00000 0.00000 -0.00000 0.02182 D91 0.00885 0.00000 -0.00000 0.00000 -0.00000 0.00885 D92 -3.12023 -0.00000 -0.00000 -0.00000 -0.00000 -3.12023 D93 3.13425 0.00000 0.00000 -0.00000 0.00000 3.13425 D94 -0.00632 0.00000 0.00000 -0.00000 0.00000 -0.00632 D95 -0.00689 0.00000 0.00000 -0.00000 0.00000 -0.00689 D96 3.13573 -0.00000 0.00000 0.00000 0.00000 3.13573 D97 -0.00478 -0.00000 0.00000 -0.00000 0.00000 -0.00478 D98 -3.14010 -0.00000 -0.00000 -0.00000 -0.00000 -3.14010 D99 3.12451 -0.00000 0.00000 0.00000 0.00000 3.12451 D100 -0.01082 0.00000 0.00000 0.00000 0.00000 -0.01082 D101 -0.00135 0.00000 0.00000 -0.00000 0.00000 -0.00135 D102 -3.13954 0.00000 0.00000 -0.00000 0.00000 -3.13954 D103 3.13399 0.00000 0.00000 0.00000 0.00000 3.13399 D104 -0.00420 0.00000 0.00000 -0.00000 0.00000 -0.00420 D105 0.00328 0.00000 -0.00000 0.00000 -0.00000 0.00328 D106 -3.14003 0.00000 0.00000 -0.00000 -0.00000 -3.14003 D107 3.14146 0.00000 -0.00000 0.00000 0.00000 3.14146 D108 -0.00185 0.00000 0.00000 0.00000 0.00000 -0.00185 D109 0.00090 -0.00000 -0.00000 -0.00000 -0.00000 0.00090 D110 3.14146 0.00000 -0.00000 -0.00000 -0.00000 3.14146 D111 -3.13897 -0.00000 -0.00000 0.00000 -0.00000 -3.13897 D112 0.00159 0.00000 -0.00000 -0.00000 -0.00000 0.00159 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000151 0.000006 NO RMS Displacement 0.000033 0.000004 NO Predicted change in Energy=-4.655552D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.698668 5.255599 7.297041 2 9 0 -1.098352 8.020896 3.889295 3 9 0 3.916401 9.708270 4.006331 4 8 0 3.114786 5.639110 4.848435 5 1 0 3.293415 5.419489 3.912390 6 7 0 5.245559 7.458528 0.932339 7 7 0 4.379150 6.034007 2.446598 8 7 0 4.970316 7.082080 3.068844 9 7 0 2.057558 7.509876 8.469820 10 7 0 -0.507755 9.397712 15.390452 11 6 0 4.568111 6.309409 1.168435 12 6 0 5.475831 7.918184 2.150785 13 6 0 4.955348 7.170352 4.518977 14 6 0 3.553394 6.928324 5.047690 15 6 0 2.441489 8.032681 4.942342 16 6 0 1.081360 7.560701 4.600121 17 6 0 0.136003 8.437699 4.212867 18 6 0 0.376389 9.857416 4.376421 19 6 0 1.664971 10.258641 4.339126 20 6 0 2.680469 9.398547 4.454193 21 6 0 3.101098 7.551019 6.299584 22 6 0 2.320482 6.882250 7.360418 23 6 0 1.044245 5.475800 8.866500 24 6 0 1.333888 6.725478 9.339876 25 6 0 0.939468 7.282816 10.648340 26 6 0 0.403398 6.470793 11.655539 27 6 0 0.027333 7.009769 12.875248 28 6 0 0.189725 8.380495 13.107023 29 6 0 0.730842 9.201253 12.111637 30 6 0 1.101364 8.651353 10.894478 31 6 0 -0.196010 8.943295 14.369944 32 1 0 4.204388 5.657438 0.387745 33 1 0 5.989671 8.831463 2.410296 34 1 0 0.851256 6.506421 4.679767 35 1 0 -0.454217 10.488476 4.687219 36 1 0 3.741243 8.326370 6.707727 37 1 0 0.481668 4.685457 9.341295 38 1 0 0.286177 5.404479 11.497234 39 1 0 -0.385525 6.374026 13.650076 40 1 0 0.857211 10.262464 12.293505 41 1 0 1.520955 9.280576 10.118816 42 1 0 5.341392 8.145033 4.803981 43 1 0 5.601838 6.391950 4.932248 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.204126 0.000000 3 F 5.964344 5.292323 0.000000 4 O 2.854495 4.933902 4.231996 0.000000 5 H 3.745122 5.104456 4.334810 0.977917 0.000000 6 N 7.612015 7.021755 4.034529 4.815214 4.104784 7 N 5.596222 6.002676 4.018347 2.742878 1.924837 8 N 5.649546 6.195421 2.981022 2.948237 2.507543 9 N 2.566316 5.585886 5.311401 4.210929 5.164032 10 N 9.355678 11.598321 12.217522 11.763673 12.728749 11 C 6.848652 6.514681 4.475560 4.012961 3.153744 12 C 6.916667 6.800945 3.013184 4.248062 3.756284 13 C 4.689337 6.145503 2.789847 2.416798 2.489073 14 C 3.361190 4.916740 2.990703 1.376282 1.906063 15 C 3.715989 3.693172 2.420554 2.488238 2.935192 16 C 3.601103 2.338417 3.605843 2.808735 3.154513 17 C 4.698916 1.342407 3.993547 4.136326 4.378256 18 C 5.608490 2.405194 3.562429 5.051309 5.331000 19 C 5.812128 3.584104 2.341495 4.868412 5.123605 20 C 5.119545 4.061591 1.350569 3.804921 4.062284 21 C 2.868918 4.864736 3.252301 2.400295 3.206103 22 C 1.742603 5.003362 4.667253 2.913138 3.869775 23 C 1.714631 5.986718 7.055801 4.523124 5.441061 24 C 2.542987 6.107596 6.634239 4.952255 5.916329 25 C 3.989636 7.098039 7.672109 6.408797 7.374692 26 C 4.706477 8.060560 9.018473 7.374279 8.331494 27 C 6.081682 9.112458 10.053082 8.708662 9.671044 28 C 6.767405 9.314235 9.923392 9.180166 10.146020 29 C 6.299619 8.505651 8.723580 8.433632 9.385956 30 C 4.982918 7.369451 7.515855 7.048553 7.999974 31 C 8.198467 10.559785 11.175938 10.608400 11.573838 32 H 7.360603 6.779811 5.439333 4.591876 3.648234 33 H 7.421576 7.285913 2.759450 4.939697 4.600831 34 H 3.022050 2.592191 4.483355 2.429865 2.781084 35 H 6.231299 2.672179 4.491618 6.023298 6.351356 36 H 3.734841 5.608792 3.039387 3.327279 4.057637 37 H 2.446451 6.583761 8.092459 5.294199 6.157737 38 H 4.433837 8.163534 9.370954 7.229288 8.159262 39 H 6.779070 9.924371 11.073643 9.500587 10.453146 40 H 7.123300 8.915133 8.851160 9.049923 9.981612 41 H 4.918784 6.874191 6.579025 6.601325 7.521258 42 H 5.275758 6.505564 2.260654 3.352522 3.523880 43 H 4.703008 6.973791 3.833536 2.599850 2.704553 6 7 8 9 10 6 N 0.000000 7 N 2.252311 0.000000 8 N 2.186807 1.354668 0.000000 9 N 8.184107 6.621721 6.151237 0.000000 10 N 15.681138 14.238670 13.681866 7.618392 0.000000 11 C 1.354677 1.321081 2.090537 7.813721 15.413235 12 C 1.322467 2.200077 1.340690 7.195938 14.604147 13 C 3.609881 2.432702 1.452894 4.911377 12.369139 14 C 4.481144 2.871821 2.438676 3.779776 11.382598 15 C 4.926721 3.738712 3.287644 3.586618 10.941863 16 C 5.550101 4.224201 4.206884 3.991255 11.060341 17 C 6.150463 5.186688 5.149473 4.761815 11.237192 18 C 6.428466 5.862147 5.524166 5.009310 11.059020 19 C 5.680444 5.366187 4.757044 4.977195 11.295741 20 C 4.769362 4.270373 3.539578 4.481111 11.391512 21 C 5.780535 4.333618 3.761856 2.408442 9.953792 22 C 7.085786 5.394743 5.047688 1.301468 8.877383 23 C 9.194192 7.255917 7.183800 2.306864 7.768658 24 C 9.301893 7.567630 7.257866 1.376944 6.866000 25 C 10.628922 8.981064 8.587013 2.459193 5.390256 26 C 11.807166 10.040019 9.744832 3.736943 4.831835 27 C 13.040872 11.342273 10.981979 4.876444 3.509251 28 C 13.214931 11.691961 11.193970 5.074488 2.595237 29 C 12.181809 10.805303 10.209610 4.228919 3.510463 30 C 10.855477 9.431917 8.869721 2.845389 4.833229 31 C 14.573415 13.098177 12.564629 6.476474 1.159791 32 H 2.150476 2.100290 3.131220 8.565065 16.164008 33 H 2.150119 3.228136 2.129111 7.343428 14.526584 34 H 5.853172 4.201934 4.460170 4.102022 11.176996 35 H 7.467741 6.944358 6.606681 5.430391 10.758803 36 H 6.030856 4.880480 4.037370 2.570297 9.725814 37 H 10.054607 8.034040 8.076843 3.349663 7.731533 38 H 11.850384 9.953027 9.787403 4.090932 5.633239 39 H 13.950845 12.179313 11.880608 5.838994 3.490920 40 H 12.497830 11.280314 10.588997 4.861907 3.493138 41 H 10.078884 8.807521 8.150680 2.478408 5.649737 42 H 3.933202 3.307506 2.068397 4.962396 12.159568 43 H 4.154972 2.793125 2.085035 5.130897 12.479414 11 12 13 14 15 11 C 0.000000 12 C 2.092157 0.000000 13 C 3.480992 2.537418 0.000000 14 C 4.057256 3.614920 1.517758 0.000000 15 C 4.662034 4.124698 2.691159 1.570680 0.000000 16 C 5.049717 5.043652 3.894450 2.590593 1.479808 17 C 5.782885 5.747681 4.992590 3.828015 2.451824 18 C 6.360036 5.892231 5.311073 4.373047 2.813283 19 C 5.837631 4.978879 4.516244 3.893484 2.433465 20 C 4.888985 3.912954 3.184984 2.686306 1.470031 21 C 5.479271 4.794445 2.598790 1.469544 1.584042 22 C 6.612158 6.178160 3.885782 2.621241 2.680527 23 C 8.507217 8.408628 6.088447 4.794681 4.887632 24 C 8.798054 8.382200 6.045986 4.836343 4.719519 25 C 10.197215 9.653535 7.328645 6.190764 5.947838 26 C 11.284957 10.870367 8.493536 7.334540 7.187512 27 C 12.576114 12.063393 9.702493 8.585476 8.354968 28 C 12.883693 12.173570 9.895966 8.853017 8.476640 29 C 11.951614 11.107645 8.922976 7.939292 7.462618 30 C 10.587679 9.804370 7.595628 6.570099 6.132423 31 C 14.279848 13.510311 11.257059 10.248051 9.831851 32 H 1.080203 3.136216 4.463174 4.873811 5.430833 33 H 3.150208 1.079563 2.876743 4.063648 4.431581 34 H 5.116960 5.456695 4.160556 2.759514 2.219742 35 H 7.420931 6.943008 6.348357 5.372668 3.805408 36 H 5.952781 4.892968 2.757002 2.178427 2.211831 37 H 9.280726 9.332503 7.031590 5.735938 5.864775 38 H 11.217752 10.982137 8.579950 7.388736 7.383727 39 H 13.428851 12.998985 10.608300 9.477519 9.304180 40 H 12.375969 11.388682 9.316607 8.419485 7.843562 41 H 9.910717 8.999260 6.899732 5.948127 5.403750 42 H 4.145440 2.666268 1.086398 2.176399 2.905375 43 H 3.904061 3.175186 1.093001 2.120648 3.560886 16 17 18 19 20 16 C 0.000000 17 C 1.346399 0.000000 18 C 2.412866 1.449183 0.000000 19 C 2.772653 2.381074 1.350117 0.000000 20 C 2.440517 2.730527 2.350616 1.335754 0.000000 21 C 2.639623 3.732610 4.054881 3.638279 2.644949 22 C 3.100799 4.135027 4.640619 4.577982 3.861021 23 C 4.748702 5.590532 6.309151 6.614982 6.126469 24 C 4.819402 5.536502 5.946572 6.131913 5.729614 25 C 6.056262 6.587460 6.803131 7.013422 6.773099 26 C 7.171224 7.702830 8.028418 8.334823 8.100382 27 C 8.360156 8.779957 8.970005 9.279138 9.146560 28 C 8.592698 8.894503 8.856611 9.087344 9.061551 29 C 7.696567 7.957853 7.771084 7.899532 7.904203 30 C 6.388180 6.754369 6.668226 6.773010 6.673016 31 C 9.949506 10.175072 10.051555 10.286433 10.334578 32 H 5.578515 6.238041 6.942833 6.575190 5.731861 33 H 5.522834 6.137568 6.035492 4.945731 3.930638 34 H 1.082034 2.111733 3.398041 3.854520 3.429475 35 H 3.307181 2.186105 1.088457 2.159849 3.326936 36 H 3.478970 4.385713 4.370507 3.695247 2.711682 37 H 5.577220 6.363928 7.170091 7.581707 7.136645 38 H 7.269922 7.892083 8.398973 8.757995 8.443319 39 H 9.244546 9.674278 9.935551 10.295075 10.154423 40 H 8.157078 8.315445 7.942007 7.995289 8.094778 41 H 5.797172 6.124441 5.883696 5.863632 5.783282 42 H 4.304751 5.247013 5.269375 4.266088 2.962121 43 H 4.680920 5.880302 6.294737 5.549957 4.219308 21 22 23 24 25 21 C 0.000000 22 C 1.477153 0.000000 23 C 3.889246 2.423874 0.000000 24 C 3.612191 2.217251 1.367359 0.000000 25 C 4.863770 3.588605 2.539929 1.475897 0.000000 26 C 6.093499 4.721502 3.029759 2.508580 1.400429 27 C 7.278759 5.973956 4.411035 3.779783 2.421913 28 C 7.450192 6.309385 5.210518 4.270783 2.795020 29 C 6.490096 5.520762 4.950569 3.765075 2.421810 30 C 5.130567 4.135886 3.768301 2.485931 1.399889 31 C 8.828367 7.727490 6.621907 5.706215 4.230465 32 H 6.304977 7.325806 9.050347 9.461560 10.889507 33 H 5.010983 6.462668 8.797743 8.609911 9.786125 34 H 2.962563 3.079896 4.316034 4.690152 6.019504 35 H 4.885554 5.277292 6.696170 6.245373 6.910397 36 H 1.085143 2.128391 4.478822 3.909785 4.946451 37 H 4.932024 3.482960 1.080076 2.210874 2.943505 38 H 6.288639 4.841018 2.738707 2.738052 2.162304 39 H 8.220194 6.865899 5.072835 4.653786 3.404691 40 H 6.950831 6.156489 5.889949 4.632647 3.404650 41 H 4.480486 3.741654 4.033840 2.677736 2.146991 42 H 2.758369 4.154021 6.488015 6.216878 7.367286 43 H 3.076808 4.111411 6.090101 6.144414 7.430010 26 27 28 29 30 26 C 0.000000 27 C 1.385499 0.000000 28 C 2.408199 1.399635 0.000000 29 C 2.787589 2.425000 1.399015 0.000000 30 C 2.412719 2.787793 2.408279 1.386057 0.000000 31 C 3.720289 2.454083 1.435446 2.454699 3.721193 32 H 11.919407 13.236854 13.612957 12.730820 11.357100 33 H 11.056841 12.181267 12.176318 11.041198 9.793331 34 H 6.990225 8.252158 8.658431 7.906283 6.579203 35 H 8.089176 8.909383 8.703525 7.627798 6.657696 36 H 6.250217 7.318802 7.318961 6.247413 4.960187 37 H 2.923915 4.254136 5.283867 5.303706 4.304037 38 H 1.084356 2.131403 3.384877 3.871783 3.401476 39 H 2.147077 1.083965 2.156788 3.406799 3.871741 40 H 3.871656 3.406927 2.156191 1.084074 2.147689 41 H 3.391951 3.871096 3.392890 2.145205 1.083341 42 H 8.609920 9.730025 9.774233 8.704862 7.438303 43 H 8.498979 9.723582 10.003611 9.119343 7.804317 31 32 33 34 35 31 C 0.000000 32 H 15.022059 0.000000 33 H 13.465078 4.165620 0.000000 34 H 10.046624 5.512324 6.079443 0.000000 35 H 9.808640 7.970383 7.032337 4.190594 0.000000 36 H 8.636673 6.876037 4.876317 3.972010 5.134105 37 H 6.623877 9.745226 9.775797 5.018201 7.497421 38 H 4.583469 11.782916 11.262615 6.929029 8.530622 39 H 2.674934 14.052409 13.153508 9.056136 9.862364 40 H 2.676020 13.196855 11.227989 8.489812 7.721821 41 H 4.597153 10.724816 8.921458 6.142287 5.904454 42 H 11.081864 5.194617 2.573165 4.781402 6.252555 43 H 11.366377 4.810913 3.530139 4.758664 7.315556 36 37 38 39 40 36 H 0.000000 37 H 5.551284 0.000000 38 H 6.588953 2.281071 0.000000 39 H 8.308914 4.708385 2.454778 0.000000 40 H 6.577766 6.321360 4.955820 4.301701 0.000000 41 H 4.180396 4.774911 4.295211 4.955047 2.476678 42 H 2.493514 7.494852 8.824142 10.685852 8.982448 43 H 3.218093 6.969071 8.504728 10.575886 9.574992 41 42 43 41 H 0.000000 42 H 6.643243 0.000000 43 H 7.204045 1.776959 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3249925 0.0642613 0.0618947 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.0089945154 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2862.9748734284 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ 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-94797.chk" B after Tr= -0.000008 -0.000000 -0.000001 Rot= 1.000000 -0.000000 -0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36561243. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2509. Iteration 1 A*A^-1 deviation from orthogonality is 2.40D-15 for 2427 2015. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 193. Iteration 1 A^-1*A deviation from orthogonality is 1.95D-15 for 2452 2231. Error on total polarization charges = 0.00838 SCF Done: E(RwB97XD) = -1754.31092692 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 0.000001657 -0.000000254 0.000000113 2 9 -0.000000178 -0.000002448 -0.000000182 3 9 -0.000001465 0.000001037 0.000000022 4 8 0.000001409 0.000000509 0.000000200 5 1 0.000001636 0.000000643 0.000000147 6 7 0.000000293 0.000001798 0.000000171 7 7 0.000001314 0.000001294 0.000000186 8 7 0.000000498 0.000001723 0.000000124 9 7 0.000000002 0.000000002 -0.000000008 10 7 -0.000001628 -0.000001405 -0.000000211 11 6 0.000001164 0.000001399 0.000000124 12 6 -0.000000005 0.000002074 0.000000120 13 6 0.000000367 0.000001787 0.000000163 14 6 0.000000659 0.000001020 0.000000127 15 6 -0.000000264 0.000000075 -0.000000030 16 6 0.000000117 -0.000000883 -0.000000065 17 6 -0.000000474 -0.000001517 -0.000000103 18 6 -0.000001439 -0.000001421 -0.000000224 19 6 -0.000001693 -0.000000571 -0.000000146 20 6 -0.000001108 0.000000306 -0.000000126 21 6 -0.000000021 0.000000610 0.000000041 22 6 0.000000504 0.000000109 0.000000011 23 6 0.000001347 -0.000000684 0.000000089 24 6 0.000000506 -0.000000453 0.000000008 25 6 0.000000053 -0.000000648 -0.000000039 26 6 0.000000558 -0.000000958 0.000000016 27 6 0.000000149 -0.000001184 -0.000000070 28 6 -0.000000818 -0.000001049 -0.000000120 29 6 -0.000001337 -0.000000734 -0.000000171 30 6 -0.000000906 -0.000000496 -0.000000085 31 6 -0.000001243 -0.000001248 -0.000000192 32 1 0.000001620 0.000001068 0.000000196 33 1 -0.000000665 0.000002424 0.000000086 34 1 0.000000841 -0.000001055 0.000000008 35 1 -0.000001951 -0.000001927 -0.000000266 36 1 -0.000000530 0.000001079 0.000000003 37 1 0.000001921 -0.000001047 0.000000089 38 1 0.000001341 -0.000001072 0.000000038 39 1 0.000000573 -0.000001408 -0.000000042 40 1 -0.000002103 -0.000000613 -0.000000199 41 1 -0.000001323 -0.000000276 -0.000000113 42 1 -0.000000288 0.000002095 0.000000101 43 1 0.000000909 0.000002296 0.000000207 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002448 RMS 0.000000964 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000127 RMS 0.000000020 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= -4.96D-11 DEPred=-4.66D-11 R= 1.06D+00 Trust test= 1.06D+00 RLast= 8.67D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 -1 -1 0 -1 -1 0 -1 0 0 0 -1 0 -1 0 0 -1 ITU= -1 0 0 0 -1 0 -1 0 -1 -1 0 0 0 -1 -1 0 -1 0 0 0 ITU= -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 ITU= -1 0 0 -1 0 0 0 -1 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 0 ITU= -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 -1 Eigenvalues --- 0.00221 0.00268 0.00364 0.00982 0.01164 Eigenvalues --- 0.01276 0.01558 0.01590 0.01688 0.01818 Eigenvalues --- 0.01867 0.01975 0.01990 0.02057 0.02102 Eigenvalues --- 0.02117 0.02144 0.02158 0.02165 0.02198 Eigenvalues --- 0.02212 0.02226 0.02257 0.02274 0.02391 Eigenvalues --- 0.02466 0.02530 0.02553 0.02601 0.02808 Eigenvalues --- 0.03241 0.03550 0.05079 0.05411 0.05500 Eigenvalues --- 0.05827 0.06322 0.06630 0.07126 0.07309 Eigenvalues --- 0.07927 0.08263 0.09242 0.10426 0.12347 Eigenvalues --- 0.13162 0.15153 0.15855 0.15914 0.15969 Eigenvalues --- 0.15994 0.16002 0.16010 0.16038 0.16131 Eigenvalues --- 0.16734 0.17801 0.19288 0.20636 0.20838 Eigenvalues --- 0.22017 0.22683 0.22863 0.22987 0.23846 Eigenvalues --- 0.24036 0.24290 0.24661 0.24779 0.25018 Eigenvalues --- 0.25125 0.25535 0.25858 0.26033 0.28261 Eigenvalues --- 0.29539 0.30095 0.30459 0.30981 0.32474 Eigenvalues --- 0.33237 0.34041 0.34414 0.34843 0.35014 Eigenvalues --- 0.35158 0.35204 0.35291 0.35391 0.35418 Eigenvalues --- 0.35447 0.35474 0.35625 0.35705 0.35792 Eigenvalues --- 0.36005 0.36223 0.36906 0.40672 0.42211 Eigenvalues --- 0.42425 0.42616 0.44231 0.45842 0.46643 Eigenvalues --- 0.46832 0.47933 0.48364 0.49100 0.50498 Eigenvalues --- 0.51287 0.51421 0.52036 0.52742 0.53523 Eigenvalues --- 0.55032 0.56215 0.56862 0.58200 0.61259 Eigenvalues --- 0.64732 0.68179 1.28582 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 223 222 221 220 219 218 217 216 215 214 RFO step: Lambda=-5.25230852D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.21486828D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000840 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29304 -0.00000 0.00000 -0.00000 -0.00000 3.29304 R2 3.24018 0.00000 0.00000 0.00000 0.00000 3.24018 R3 2.53678 0.00000 0.00000 0.00000 0.00000 2.53678 R4 2.55221 -0.00000 0.00000 -0.00000 -0.00000 2.55221 R5 1.84800 0.00000 0.00000 0.00000 0.00000 1.84800 R6 2.60080 0.00000 0.00000 -0.00000 -0.00000 2.60080 R7 2.55997 -0.00000 0.00000 -0.00000 -0.00000 2.55997 R8 2.49910 -0.00000 0.00000 -0.00000 -0.00000 2.49910 R9 2.55995 -0.00000 0.00000 0.00000 0.00000 2.55995 R10 2.49648 0.00000 0.00000 0.00000 0.00000 2.49648 R11 2.53354 0.00000 0.00000 0.00000 0.00000 2.53354 R12 2.74557 0.00000 0.00000 0.00000 0.00000 2.74557 R13 2.45942 0.00000 0.00000 0.00000 0.00000 2.45942 R14 2.60205 0.00000 0.00000 0.00000 0.00000 2.60205 R15 2.19169 0.00000 0.00000 -0.00000 -0.00000 2.19169 R16 2.04129 0.00000 0.00000 0.00000 0.00000 2.04129 R17 2.04008 0.00000 0.00000 -0.00000 -0.00000 2.04008 R18 2.86815 -0.00000 0.00000 -0.00000 -0.00000 2.86815 R19 2.05300 -0.00000 0.00000 -0.00000 -0.00000 2.05300 R20 2.06547 -0.00000 0.00000 -0.00000 -0.00000 2.06547 R21 2.96815 -0.00000 0.00000 0.00000 0.00000 2.96816 R22 2.77704 -0.00000 0.00000 -0.00000 -0.00000 2.77703 R23 2.79643 0.00000 0.00000 -0.00000 -0.00000 2.79643 R24 2.77796 -0.00000 0.00000 -0.00000 -0.00000 2.77796 R25 2.99340 0.00000 0.00000 -0.00000 -0.00000 2.99340 R26 2.54433 0.00000 0.00000 0.00000 0.00000 2.54433 R27 2.04475 0.00000 0.00000 0.00000 0.00000 2.04475 R28 2.73856 -0.00000 0.00000 -0.00000 -0.00000 2.73856 R29 2.55135 -0.00000 0.00000 0.00000 0.00000 2.55135 R30 2.05689 0.00000 0.00000 0.00000 0.00000 2.05689 R31 2.52421 -0.00000 0.00000 0.00000 0.00000 2.52421 R32 2.79142 -0.00000 0.00000 -0.00000 -0.00000 2.79142 R33 2.05062 -0.00000 0.00000 -0.00000 -0.00000 2.05062 R34 2.58393 -0.00000 0.00000 0.00000 0.00000 2.58393 R35 2.04105 0.00000 0.00000 0.00000 0.00000 2.04105 R36 2.78904 0.00000 0.00000 0.00000 0.00000 2.78904 R37 2.64643 0.00000 0.00000 0.00000 0.00000 2.64643 R38 2.64541 0.00000 0.00000 0.00000 0.00000 2.64541 R39 2.61821 -0.00000 0.00000 -0.00000 -0.00000 2.61821 R40 2.04914 0.00000 0.00000 0.00000 0.00000 2.04914 R41 2.64493 -0.00000 0.00000 -0.00000 -0.00000 2.64493 R42 2.04840 -0.00000 0.00000 -0.00000 -0.00000 2.04840 R43 2.64376 0.00000 0.00000 -0.00000 -0.00000 2.64376 R44 2.71260 -0.00000 0.00000 -0.00000 -0.00000 2.71260 R45 2.61927 -0.00000 0.00000 -0.00000 -0.00000 2.61927 R46 2.04860 0.00000 0.00000 0.00000 0.00000 2.04860 R47 2.04722 -0.00000 0.00000 -0.00000 -0.00000 2.04722 A1 1.55382 0.00000 0.00000 0.00000 0.00000 1.55382 A2 1.86579 -0.00000 0.00000 0.00000 0.00000 1.86579 A3 1.79398 0.00000 0.00000 0.00000 0.00000 1.79398 A4 1.79334 0.00000 0.00000 -0.00000 -0.00000 1.79334 A5 1.90975 -0.00000 0.00000 0.00000 0.00000 1.90975 A6 2.09552 0.00000 0.00000 -0.00000 -0.00000 2.09552 A7 2.27767 -0.00000 0.00000 0.00000 0.00000 2.27767 A8 1.94989 0.00000 0.00000 0.00000 0.00000 1.94989 A9 2.00092 -0.00000 0.00000 -0.00000 -0.00000 2.00092 A10 2.15845 0.00000 0.00000 0.00000 0.00000 2.15845 A11 2.12382 -0.00000 0.00000 -0.00000 -0.00000 2.12382 A12 1.92676 -0.00000 0.00000 -0.00000 -0.00000 1.92676 A13 2.21229 -0.00000 0.00000 -0.00000 -0.00000 2.21229 A14 2.14413 0.00000 0.00000 0.00000 0.00000 2.14413 A15 1.92572 0.00000 0.00000 -0.00000 -0.00000 1.92572 A16 1.88882 -0.00000 0.00000 0.00000 0.00000 1.88882 A17 1.90501 -0.00000 0.00000 -0.00000 -0.00000 1.90501 A18 1.96050 -0.00000 0.00000 0.00000 0.00000 1.96050 A19 1.87661 -0.00000 0.00000 -0.00000 -0.00000 1.87661 A20 1.90664 0.00000 0.00000 0.00000 0.00000 1.90664 A21 1.97503 0.00000 0.00000 -0.00000 -0.00000 1.97503 A22 2.00789 -0.00000 0.00000 -0.00000 -0.00000 2.00789 A23 2.00664 -0.00000 0.00000 -0.00000 -0.00000 2.00664 A24 2.11579 0.00000 0.00000 0.00000 0.00000 2.11579 A25 2.11004 0.00000 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D41 2.44869 -0.00000 0.00000 -0.00000 -0.00000 2.44868 D42 -0.10130 -0.00000 0.00000 -0.00000 -0.00000 -0.10131 D43 0.07857 0.00000 0.00000 0.00000 0.00000 0.07857 D44 2.67211 0.00000 0.00000 0.00000 0.00000 2.67211 D45 -2.39381 0.00000 0.00000 0.00000 0.00000 -2.39380 D46 0.19973 0.00000 0.00000 0.00000 0.00000 0.19973 D47 -2.89633 0.00000 0.00000 0.00000 0.00000 -2.89633 D48 0.26215 0.00000 0.00000 0.00000 0.00000 0.26216 D49 -0.27480 0.00000 0.00000 0.00000 0.00000 -0.27479 D50 2.88369 -0.00000 0.00000 0.00000 0.00000 2.88369 D51 2.28130 0.00000 0.00000 0.00000 0.00000 2.28131 D52 -0.84340 0.00000 0.00000 0.00000 0.00000 -0.84339 D53 0.05890 -0.00000 0.00000 -0.00001 -0.00001 0.05889 D54 3.08812 0.00000 0.00000 -0.00000 -0.00000 3.08812 D55 -2.51432 -0.00000 0.00000 -0.00000 -0.00000 -2.51433 D56 0.51490 0.00000 0.00000 -0.00000 -0.00000 0.51490 D57 1.21946 -0.00000 0.00000 -0.00001 -0.00001 1.21945 D58 -2.03450 -0.00000 0.00000 -0.00001 -0.00001 -2.03451 D59 -0.22433 0.00000 0.00000 -0.00000 -0.00000 -0.22433 D60 -2.56577 -0.00000 0.00000 -0.00000 -0.00000 -2.56577 D61 2.28270 0.00000 0.00000 0.00000 0.00000 2.28271 D62 -0.05874 0.00000 0.00000 0.00000 0.00000 -0.05874 D63 3.13203 -0.00000 0.00000 -0.00000 -0.00000 3.13203 D64 -0.20393 0.00000 0.00000 -0.00000 -0.00000 -0.20394 D65 -0.02665 -0.00000 0.00000 -0.00000 -0.00000 -0.02665 D66 2.92057 0.00000 0.00000 -0.00000 -0.00000 2.92057 D67 -2.83768 0.00000 0.00000 -0.00000 -0.00000 -2.83768 D68 0.48450 0.00000 0.00000 -0.00000 -0.00000 0.48450 D69 0.49456 -0.00000 0.00000 -0.00000 -0.00000 0.49456 D70 -2.46644 -0.00000 0.00000 -0.00000 -0.00000 -2.46644 D71 -0.25982 0.00000 0.00000 0.00000 0.00000 -0.25982 D72 2.68904 0.00000 0.00000 0.00000 0.00000 2.68904 D73 2.77081 0.00000 0.00000 0.00000 0.00000 2.77082 D74 -0.25483 -0.00000 0.00000 0.00000 0.00000 -0.25483 D75 -0.06911 -0.00000 0.00000 -0.00001 -0.00001 -0.06912 D76 3.05656 -0.00000 0.00000 -0.00001 -0.00001 3.05655 D77 1.26327 0.00000 0.00000 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-0.00689 D96 3.13573 -0.00000 0.00000 0.00000 0.00000 3.13573 D97 -0.00478 0.00000 0.00000 0.00000 0.00000 -0.00478 D98 -3.14010 0.00000 0.00000 0.00000 0.00000 -3.14010 D99 3.12451 -0.00000 0.00000 -0.00000 -0.00000 3.12451 D100 -0.01082 -0.00000 0.00000 -0.00000 -0.00000 -0.01082 D101 -0.00135 0.00000 0.00000 0.00000 0.00000 -0.00135 D102 -3.13954 0.00000 0.00000 0.00000 0.00000 -3.13954 D103 3.13399 -0.00000 0.00000 -0.00000 -0.00000 3.13399 D104 -0.00420 -0.00000 0.00000 -0.00000 -0.00000 -0.00420 D105 0.00328 -0.00000 0.00000 -0.00000 -0.00000 0.00328 D106 -3.14003 -0.00000 0.00000 -0.00000 -0.00000 -3.14003 D107 3.14146 -0.00000 0.00000 -0.00000 -0.00000 3.14146 D108 -0.00185 -0.00000 0.00000 -0.00000 -0.00000 -0.00185 D109 0.00090 0.00000 0.00000 0.00000 0.00000 0.00090 D110 3.14146 0.00000 0.00000 0.00000 0.00000 3.14146 D111 -3.13897 0.00000 0.00000 0.00000 0.00000 -3.13897 D112 0.00159 0.00000 0.00000 0.00000 0.00000 0.00159 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 0.000008 0.000004 NO Predicted change in Energy=-1.144533D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.698659 5.255603 7.297039 2 9 0 -1.098349 8.020890 3.889272 3 9 0 3.916402 9.708272 4.006338 4 8 0 3.114785 5.639112 4.848439 5 1 0 3.293417 5.419490 3.912394 6 7 0 5.245560 7.458529 0.932344 7 7 0 4.379154 6.034005 2.446603 8 7 0 4.970317 7.082080 3.068849 9 7 0 2.057553 7.509879 8.469821 10 7 0 -0.507740 9.397705 15.390462 11 6 0 4.568116 6.309408 1.168440 12 6 0 5.475830 7.918186 2.150789 13 6 0 4.955347 7.170353 4.518981 14 6 0 3.553392 6.928326 5.047692 15 6 0 2.441485 8.032682 4.942340 16 6 0 1.081359 7.560700 4.600113 17 6 0 0.136004 8.437695 4.212850 18 6 0 0.376387 9.857413 4.376401 19 6 0 1.664968 10.258641 4.339113 20 6 0 2.680467 9.398548 4.454190 21 6 0 3.101092 7.551023 6.299584 22 6 0 2.320476 6.882254 7.360417 23 6 0 1.044237 5.475804 8.866499 24 6 0 1.333883 6.725480 9.339876 25 6 0 0.939467 7.282816 10.648343 26 6 0 0.403396 6.470793 11.655541 27 6 0 0.027336 7.009767 12.875251 28 6 0 0.189732 8.380492 13.107030 29 6 0 0.730850 9.201250 12.111645 30 6 0 1.101368 8.651353 10.894483 31 6 0 -0.195998 8.943291 14.369953 32 1 0 4.204394 5.657435 0.387750 33 1 0 5.989668 8.831467 2.410300 34 1 0 0.851256 6.506420 4.679761 35 1 0 -0.454222 10.488473 4.687191 36 1 0 3.741234 8.326375 6.707727 37 1 0 0.481660 4.685461 9.341293 38 1 0 0.286171 5.404480 11.497233 39 1 0 -0.385523 6.374024 13.650078 40 1 0 0.857223 10.262461 12.293515 41 1 0 1.520960 9.280576 10.118822 42 1 0 5.341391 8.145035 4.803985 43 1 0 5.601836 6.391952 4.932254 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.204127 0.000000 3 F 5.964341 5.292324 0.000000 4 O 2.854494 4.933899 4.231996 0.000000 5 H 3.745121 5.104451 4.334812 0.977917 0.000000 6 N 7.612013 7.021741 4.034532 4.815213 4.104783 7 N 5.596222 6.002670 4.018352 2.742879 1.924838 8 N 5.649545 6.195415 2.981025 2.948236 2.507543 9 N 2.566316 5.585900 5.311397 4.210928 5.164032 10 N 9.355678 11.598355 12.217520 11.763672 12.728749 11 C 6.848651 6.514669 4.475564 4.012961 3.153744 12 C 6.916665 6.800934 3.013185 4.248061 3.756283 13 C 4.689338 6.145500 2.789846 2.416798 2.489073 14 C 3.361190 4.916739 2.990702 1.376282 1.906063 15 C 3.715988 3.693172 2.420554 2.488238 2.935192 16 C 3.601103 2.338417 3.605844 2.808734 3.154511 17 C 4.698918 1.342407 3.993548 4.136325 4.378253 18 C 5.608492 2.405194 3.562429 5.051308 5.330997 19 C 5.812129 3.584105 2.341495 4.868411 5.123604 20 C 5.119544 4.061591 1.350569 3.804921 4.062284 21 C 2.868917 4.864738 3.252297 2.400295 3.206103 22 C 1.742603 5.003369 4.667249 2.913137 3.869775 23 C 1.714631 5.986729 7.055798 4.523123 5.441060 24 C 2.542986 6.107612 6.634236 4.952254 5.916328 25 C 3.989636 7.098062 7.672106 6.408796 7.374691 26 C 4.706477 8.060581 9.018469 7.374277 8.331493 27 C 6.081682 9.112484 10.053079 8.708660 9.671043 28 C 6.767405 9.314265 9.923390 9.180165 10.146019 29 C 6.299620 8.505682 8.723578 8.433631 9.385956 30 C 4.982918 7.369479 7.515853 7.048553 7.999974 31 C 8.198467 10.559817 11.175936 10.608398 11.573838 32 H 7.360602 6.779798 5.439338 4.591876 3.648234 33 H 7.421575 7.285902 2.759448 4.939696 4.600831 34 H 3.022049 2.592190 4.483356 2.429864 2.781082 35 H 6.231303 2.672179 4.491618 6.023298 6.351354 36 H 3.734842 5.608795 3.039380 3.327278 4.057636 37 H 2.446451 6.583772 8.092456 5.294199 6.157736 38 H 4.433837 8.163551 9.370951 7.229286 8.159260 39 H 6.779069 9.924396 11.073640 9.500585 10.453144 40 H 7.123300 8.915167 8.851159 9.049923 9.981613 41 H 4.918784 6.874219 6.579023 6.601325 7.521259 42 H 5.275759 6.505564 2.260652 3.352522 3.523880 43 H 4.703009 6.973789 3.833535 2.599849 2.704551 6 7 8 9 10 6 N 0.000000 7 N 2.252311 0.000000 8 N 2.186807 1.354668 0.000000 9 N 8.184105 6.621721 6.151236 0.000000 10 N 15.681137 14.238670 13.681864 7.618392 0.000000 11 C 1.354677 1.321081 2.090537 7.813720 15.413235 12 C 1.322467 2.200077 1.340690 7.195936 14.604145 13 C 3.609881 2.432702 1.452894 4.911376 12.369136 14 C 4.481143 2.871822 2.438676 3.779775 11.382597 15 C 4.926718 3.738713 3.287644 3.586621 10.941869 16 C 5.550094 4.224199 4.206881 3.991262 11.060355 17 C 6.150451 5.186683 5.149468 4.761828 11.237217 18 C 6.428454 5.862143 5.524162 5.009324 11.059049 19 C 5.680435 5.366185 4.757041 4.977204 11.295760 20 C 4.769358 4.270374 3.539577 4.481114 11.391520 21 C 5.780533 4.333618 3.761856 2.408442 9.953792 22 C 7.085784 5.394743 5.047688 1.301468 8.877383 23 C 9.194190 7.255917 7.183799 2.306864 7.768658 24 C 9.301891 7.567630 7.257865 1.376944 6.866000 25 C 10.628920 8.981064 8.587012 2.459193 5.390256 26 C 11.807164 10.040019 9.744830 3.736943 4.831834 27 C 13.040870 11.342272 10.981977 4.876445 3.509251 28 C 13.214930 11.691961 11.193969 5.074488 2.595237 29 C 12.181808 10.805304 10.209609 4.228919 3.510463 30 C 10.855477 9.431918 8.869720 2.845389 4.833229 31 C 14.573414 13.098177 12.564628 6.476474 1.159791 32 H 2.150476 2.100290 3.131220 8.565065 16.164010 33 H 2.150119 3.228136 2.129111 7.343426 14.526581 34 H 5.853167 4.201933 4.460168 4.102028 11.177008 35 H 7.467727 6.944353 6.606676 5.430408 10.758841 36 H 6.030855 4.880480 4.037370 2.570296 9.725812 37 H 10.054605 8.034039 8.076843 3.349663 7.731534 38 H 11.850381 9.953026 9.787401 4.090932 5.633239 39 H 13.950843 12.179312 11.880606 5.838995 3.490920 40 H 12.497830 11.280315 10.588996 4.861907 3.493138 41 H 10.078883 8.807522 8.150680 2.478408 5.649737 42 H 3.933203 3.307506 2.068397 4.962395 12.159565 43 H 4.154973 2.793124 2.085035 5.130894 12.479407 11 12 13 14 15 11 C 0.000000 12 C 2.092158 0.000000 13 C 3.480992 2.537418 0.000000 14 C 4.057256 3.614919 1.517758 0.000000 15 C 4.662033 4.124695 2.691160 1.570680 0.000000 16 C 5.049712 5.043646 3.894449 2.590593 1.479808 17 C 5.782876 5.747672 4.992588 3.828015 2.451823 18 C 6.360027 5.892222 5.311072 4.373047 2.813283 19 C 5.837626 4.978871 4.516244 3.893485 2.433465 20 C 4.888983 3.912951 3.184985 2.686306 1.470031 21 C 5.479271 4.794443 2.598791 1.469544 1.584041 22 C 6.612157 6.178158 3.885782 2.621240 2.680527 23 C 8.507216 8.408627 6.088447 4.794680 4.887633 24 C 8.798054 8.382198 6.045985 4.836342 4.719522 25 C 10.197214 9.653533 7.328643 6.190763 5.947842 26 C 11.284956 10.870365 8.493534 7.334539 7.187515 27 C 12.576113 12.063391 9.702491 8.585475 8.354972 28 C 12.883694 12.173568 9.895963 8.853017 8.476646 29 C 11.951615 11.107643 8.922973 7.939291 7.462624 30 C 10.587680 9.804368 7.595626 6.570099 6.132428 31 C 14.279848 13.510308 11.257055 10.248051 9.831857 32 H 1.080203 3.136216 4.463174 4.873811 5.430832 33 H 3.150208 1.079563 2.876743 4.063646 4.431577 34 H 5.116956 5.456691 4.160555 2.759514 2.219742 35 H 7.420921 6.942999 6.348358 5.372669 3.805408 36 H 5.952781 4.892967 2.757003 2.178427 2.211831 37 H 9.280725 9.332502 7.031590 5.735938 5.864776 38 H 11.217750 10.982135 8.579948 7.388735 7.383729 39 H 13.428850 12.998983 10.608297 9.477518 9.304184 40 H 12.375971 11.388680 9.316604 8.419485 7.843569 41 H 9.910719 8.999259 6.899730 5.948127 5.403756 42 H 4.145440 2.666268 1.086398 2.176399 2.905377 43 H 3.904061 3.175187 1.093001 2.120648 3.560887 16 17 18 19 20 16 C 0.000000 17 C 1.346399 0.000000 18 C 2.412866 1.449183 0.000000 19 C 2.772653 2.381075 1.350117 0.000000 20 C 2.440518 2.730526 2.350615 1.335754 0.000000 21 C 2.639624 3.732612 4.054884 3.638281 2.644948 22 C 3.100803 4.135033 4.640625 4.577986 3.861022 23 C 4.748706 5.590540 6.309160 6.614987 6.126470 24 C 4.819410 5.536515 5.946586 6.131922 5.729617 25 C 6.056272 6.587478 6.803150 7.013434 6.773103 26 C 7.171233 7.702847 8.028436 8.334834 8.100386 27 C 8.360167 8.779976 8.970026 9.279153 9.146565 28 C 8.592711 8.894526 8.856636 9.087361 9.061558 29 C 7.696581 7.957878 7.771112 7.899551 7.904211 30 C 6.388193 6.754391 6.668251 6.773027 6.673023 31 C 9.949521 10.175097 10.051583 10.286452 10.334586 32 H 5.578510 6.238032 6.942823 6.575184 5.731860 33 H 5.522828 6.137558 6.035482 4.945723 3.930633 34 H 1.082034 2.111733 3.398041 3.854521 3.429475 35 H 3.307181 2.186105 1.088457 2.159849 3.326936 36 H 3.478970 4.385715 4.370510 3.695249 2.711681 37 H 5.577224 6.363936 7.170099 7.581712 7.136646 38 H 7.269929 7.892096 8.398988 8.758004 8.443322 39 H 9.244556 9.674297 9.935572 10.295088 10.154428 40 H 8.157094 8.315472 7.942037 7.995310 8.094787 41 H 5.797187 6.124465 5.883722 5.863650 5.783289 42 H 4.304751 5.247013 5.269377 4.266089 2.962122 43 H 4.680919 5.880300 6.294737 5.549957 4.219308 21 22 23 24 25 21 C 0.000000 22 C 1.477153 0.000000 23 C 3.889247 2.423875 0.000000 24 C 3.612191 2.217251 1.367359 0.000000 25 C 4.863770 3.588606 2.539929 1.475897 0.000000 26 C 6.093499 4.721502 3.029758 2.508580 1.400429 27 C 7.278759 5.973956 4.411035 3.779783 2.421913 28 C 7.450191 6.309385 5.210518 4.270783 2.795020 29 C 6.490096 5.520762 4.950569 3.765075 2.421810 30 C 5.130567 4.135886 3.768302 2.485931 1.399889 31 C 8.828367 7.727490 6.621907 5.706215 4.230465 32 H 6.304976 7.325805 9.050346 9.461560 10.889507 33 H 5.010981 6.462667 8.797741 8.609909 9.786122 34 H 2.962564 3.079898 4.316038 4.690158 6.019513 35 H 4.885559 5.277301 6.696182 6.245392 6.910422 36 H 1.085143 2.128391 4.478822 3.909784 4.946450 37 H 4.932024 3.482960 1.080076 2.210874 2.943505 38 H 6.288639 4.841018 2.738706 2.738052 2.162304 39 H 8.220194 6.865899 5.072834 4.653786 3.404691 40 H 6.950831 6.156490 5.889949 4.632648 3.404650 41 H 4.480486 3.741654 4.033841 2.677736 2.146991 42 H 2.758370 4.154021 6.488015 6.216877 7.367284 43 H 3.076810 4.111411 6.090100 6.144412 7.430006 26 27 28 29 30 26 C 0.000000 27 C 1.385499 0.000000 28 C 2.408199 1.399635 0.000000 29 C 2.787589 2.425000 1.399015 0.000000 30 C 2.412719 2.787793 2.408279 1.386057 0.000000 31 C 3.720289 2.454083 1.435446 2.454699 3.721193 32 H 11.919406 13.236854 13.612958 12.730822 11.357101 33 H 11.056839 12.181264 12.176315 11.041195 9.793328 34 H 6.990232 8.252167 8.658441 7.906295 6.579214 35 H 8.089200 8.909412 8.703560 7.627834 6.657729 36 H 6.250216 7.318801 7.318959 6.247411 4.960184 37 H 2.923915 4.254136 5.283867 5.303706 4.304037 38 H 1.084356 2.131403 3.384877 3.871783 3.401476 39 H 2.147077 1.083965 2.156788 3.406799 3.871741 40 H 3.871655 3.406926 2.156191 1.084074 2.147689 41 H 3.391951 3.871096 3.392890 2.145205 1.083341 42 H 8.609918 9.730023 9.774230 8.704858 7.438300 43 H 8.498975 9.723577 10.003605 9.119337 7.804312 31 32 33 34 35 31 C 0.000000 32 H 15.022060 0.000000 33 H 13.465075 4.165620 0.000000 34 H 10.046636 5.512320 6.079439 0.000000 35 H 9.808677 7.970372 7.032327 4.190594 0.000000 36 H 8.636671 6.876036 4.876315 3.972010 5.134110 37 H 6.623878 9.745225 9.775795 5.018204 7.497433 38 H 4.583469 11.782914 11.262613 6.929034 8.530641 39 H 2.674934 14.052409 13.153505 9.056144 9.862392 40 H 2.676019 13.196858 11.227986 8.489825 7.721861 41 H 4.597153 10.724819 8.921455 6.142298 5.904488 42 H 11.081860 5.194617 2.573165 4.781402 6.252557 43 H 11.366370 4.810912 3.530141 4.758663 7.315558 36 37 38 39 40 36 H 0.000000 37 H 5.551284 0.000000 38 H 6.588953 2.281070 0.000000 39 H 8.308913 4.708384 2.454778 0.000000 40 H 6.577763 6.321360 4.955820 4.301701 0.000000 41 H 4.180393 4.774911 4.295211 4.955047 2.476678 42 H 2.493515 7.494851 8.824140 10.685850 8.982444 43 H 3.218095 6.969070 8.504725 10.575881 9.574986 41 42 43 41 H 0.000000 42 H 6.643240 0.000000 43 H 7.204040 1.776959 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3249921 0.0642613 0.0618947 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.0087202502 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2862.9745991698 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ 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-94797.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= 36561243. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 2032. Iteration 1 A*A^-1 deviation from orthogonality is 3.77D-15 for 1807 1314. Iteration 1 A^-1*A deviation from unit magnitude is 3.00D-15 for 1125. Iteration 1 A^-1*A deviation from orthogonality is 1.61D-15 for 2361 1843. Error on total polarization charges = 0.00838 SCF Done: E(RwB97XD) = -1754.31092692 A.U. after 2 cycles NFock= 2 Conv=0.10D-07 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001625 -0.000000311 0.000000111 2 9 -0.000000197 -0.000002420 -0.000000114 3 9 -0.000001464 0.000001033 -0.000000090 4 8 0.000001442 0.000000495 0.000000092 5 1 0.000001621 0.000000639 0.000000195 6 7 0.000000393 0.000001796 0.000000128 7 7 0.000001194 0.000001344 0.000000195 8 7 0.000000558 0.000001714 0.000000150 9 7 -0.000000006 0.000000018 0.000000014 10 7 -0.000001643 -0.000001407 -0.000000275 11 6 0.000001123 0.000001412 0.000000162 12 6 -0.000000052 0.000002054 0.000000111 13 6 0.000000428 0.000001801 0.000000141 14 6 0.000000555 0.000000966 0.000000071 15 6 -0.000000220 0.000000020 -0.000000063 16 6 0.000000126 -0.000000874 -0.000000084 17 6 -0.000000480 -0.000001655 -0.000000135 18 6 -0.000001541 -0.000001323 -0.000000157 19 6 -0.000001703 -0.000000432 -0.000000140 20 6 -0.000001008 0.000000213 -0.000000090 21 6 0.000000006 0.000000631 0.000000108 22 6 0.000000505 0.000000118 0.000000033 23 6 0.000001402 -0.000000679 0.000000075 24 6 0.000000487 -0.000000432 0.000000027 25 6 0.000000070 -0.000000645 -0.000000029 26 6 0.000000621 -0.000000978 -0.000000037 27 6 0.000000138 -0.000001277 -0.000000076 28 6 -0.000000810 -0.000001070 -0.000000220 29 6 -0.000001324 -0.000000643 -0.000000237 30 6 -0.000000919 -0.000000561 -0.000000119 31 6 -0.000001300 -0.000001164 0.000000048 32 1 0.000001620 0.000001073 0.000000199 33 1 -0.000000665 0.000002411 0.000000100 34 1 0.000000859 -0.000001020 -0.000000012 35 1 -0.000001932 -0.000001950 -0.000000224 36 1 -0.000000508 0.000001094 0.000000026 37 1 0.000001918 -0.000001038 0.000000079 38 1 0.000001337 -0.000001050 0.000000048 39 1 0.000000551 -0.000001411 -0.000000026 40 1 -0.000002109 -0.000000608 -0.000000190 41 1 -0.000001319 -0.000000274 -0.000000111 42 1 -0.000000297 0.000002095 0.000000106 43 1 0.000000917 0.000002296 0.000000209 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002420 RMS 0.000000964 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000221 RMS 0.000000055 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= 4.68D-11 DEPred=-1.14D-12 R=-4.09D+01 Trust test=-4.09D+01 RLast= 2.43D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 -1 -1 -1 0 -1 -1 0 -1 0 0 0 -1 0 -1 0 0 ITU= -1 -1 0 0 0 -1 0 -1 0 -1 -1 0 0 0 -1 -1 0 -1 0 0 ITU= 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 ITU= -1 -1 0 0 -1 0 0 0 -1 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 ITU= 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 Eigenvalues --- 0.00221 0.00268 0.00364 0.00982 0.01164 Eigenvalues --- 0.01276 0.01558 0.01590 0.01688 0.01818 Eigenvalues --- 0.01867 0.01975 0.01990 0.02057 0.02102 Eigenvalues --- 0.02117 0.02144 0.02158 0.02165 0.02198 Eigenvalues --- 0.02212 0.02226 0.02257 0.02274 0.02391 Eigenvalues --- 0.02466 0.02530 0.02553 0.02601 0.02808 Eigenvalues --- 0.03241 0.03550 0.05079 0.05411 0.05500 Eigenvalues --- 0.05827 0.06322 0.06630 0.07126 0.07309 Eigenvalues --- 0.07927 0.08263 0.09242 0.10426 0.12347 Eigenvalues --- 0.13162 0.15153 0.15855 0.15914 0.15969 Eigenvalues --- 0.15994 0.16002 0.16010 0.16038 0.16131 Eigenvalues --- 0.16734 0.17801 0.19288 0.20636 0.20838 Eigenvalues --- 0.22017 0.22683 0.22863 0.22987 0.23846 Eigenvalues --- 0.24036 0.24290 0.24661 0.24779 0.25018 Eigenvalues --- 0.25125 0.25535 0.25858 0.26033 0.28261 Eigenvalues --- 0.29539 0.30095 0.30459 0.30981 0.32474 Eigenvalues --- 0.33237 0.34041 0.34414 0.34843 0.35014 Eigenvalues --- 0.35158 0.35204 0.35291 0.35391 0.35418 Eigenvalues --- 0.35447 0.35474 0.35625 0.35705 0.35792 Eigenvalues --- 0.36005 0.36223 0.36906 0.40672 0.42211 Eigenvalues --- 0.42425 0.42616 0.44231 0.45842 0.46643 Eigenvalues --- 0.46832 0.47933 0.48364 0.49100 0.50498 Eigenvalues --- 0.51287 0.51421 0.52036 0.52742 0.53523 Eigenvalues --- 0.55032 0.56215 0.56862 0.58200 0.61259 Eigenvalues --- 0.64732 0.68179 1.28582 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 224 223 222 221 220 219 218 217 216 215 RFO step: Lambda=-7.89078633D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.21486834D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005801 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29304 -0.00000 0.00000 0.00000 0.00000 3.29304 R2 3.24018 -0.00000 0.00000 -0.00000 -0.00000 3.24018 R3 2.53678 0.00000 0.00000 0.00000 0.00000 2.53678 R4 2.55221 -0.00000 0.00000 -0.00000 -0.00000 2.55221 R5 1.84800 -0.00000 0.00000 -0.00000 -0.00000 1.84800 R6 2.60080 0.00000 0.00000 0.00000 0.00000 2.60080 R7 2.55997 -0.00000 0.00000 0.00000 0.00000 2.55997 R8 2.49910 -0.00000 0.00000 0.00000 0.00000 2.49910 R9 2.55995 -0.00000 0.00000 -0.00000 -0.00000 2.55995 R10 2.49648 0.00000 0.00000 -0.00000 -0.00000 2.49648 R11 2.53354 0.00000 0.00000 -0.00000 -0.00000 2.53354 R12 2.74557 -0.00000 0.00000 0.00000 0.00000 2.74557 R13 2.45942 0.00000 0.00000 -0.00000 -0.00000 2.45942 R14 2.60205 0.00000 0.00000 0.00000 0.00000 2.60205 R15 2.19169 -0.00000 0.00000 -0.00000 -0.00000 2.19169 R16 2.04129 -0.00000 0.00000 -0.00000 -0.00000 2.04129 R17 2.04008 -0.00000 0.00000 0.00000 0.00000 2.04008 R18 2.86815 0.00000 0.00000 0.00000 0.00000 2.86815 R19 2.05300 -0.00000 0.00000 0.00000 0.00000 2.05300 R20 2.06547 -0.00000 0.00000 0.00000 0.00000 2.06547 R21 2.96816 0.00000 0.00000 -0.00001 -0.00001 2.96815 R22 2.77703 0.00000 0.00000 0.00000 0.00000 2.77704 R23 2.79643 -0.00000 0.00000 0.00000 0.00000 2.79643 R24 2.77796 0.00000 0.00000 0.00000 0.00000 2.77796 R25 2.99340 -0.00000 0.00000 -0.00000 -0.00000 2.99340 R26 2.54433 -0.00000 0.00000 -0.00000 -0.00000 2.54432 R27 2.04475 -0.00000 0.00000 0.00000 0.00000 2.04475 R28 2.73856 0.00000 0.00000 0.00000 0.00000 2.73856 R29 2.55135 0.00000 0.00000 -0.00000 -0.00000 2.55135 R30 2.05689 0.00000 0.00000 -0.00000 -0.00000 2.05688 R31 2.52421 0.00000 0.00000 -0.00000 -0.00000 2.52421 R32 2.79142 -0.00000 0.00000 0.00000 0.00000 2.79142 R33 2.05062 0.00000 0.00000 -0.00000 -0.00000 2.05062 R34 2.58393 -0.00000 0.00000 -0.00000 -0.00000 2.58393 R35 2.04105 -0.00000 0.00000 0.00000 0.00000 2.04105 R36 2.78904 -0.00000 0.00000 -0.00000 -0.00000 2.78904 R37 2.64643 -0.00000 0.00000 -0.00000 -0.00000 2.64643 R38 2.64541 -0.00000 0.00000 -0.00000 -0.00000 2.64541 R39 2.61821 0.00000 0.00000 0.00000 0.00000 2.61821 R40 2.04914 -0.00000 0.00000 0.00000 0.00000 2.04914 R41 2.64493 0.00000 0.00000 -0.00000 -0.00000 2.64493 R42 2.04840 0.00000 0.00000 0.00000 0.00000 2.04840 R43 2.64376 0.00000 0.00000 0.00000 0.00000 2.64376 R44 2.71260 0.00000 0.00000 0.00000 0.00000 2.71260 R45 2.61927 0.00000 0.00000 0.00000 0.00000 2.61927 R46 2.04860 0.00000 0.00000 -0.00000 -0.00000 2.04860 R47 2.04722 -0.00000 0.00000 0.00000 0.00000 2.04722 A1 1.55382 -0.00000 0.00000 -0.00000 -0.00000 1.55382 A2 1.86579 -0.00000 0.00000 -0.00000 -0.00000 1.86579 A3 1.79398 -0.00000 0.00000 -0.00000 -0.00000 1.79398 A4 1.79334 -0.00000 0.00000 0.00000 0.00000 1.79334 A5 1.90975 0.00000 0.00000 -0.00000 -0.00000 1.90975 A6 2.09552 0.00000 0.00000 0.00000 0.00000 2.09552 A7 2.27767 -0.00000 0.00000 -0.00000 -0.00000 2.27767 A8 1.94989 -0.00000 0.00000 -0.00000 -0.00000 1.94989 A9 2.00092 0.00000 0.00000 0.00000 0.00000 2.00092 A10 2.15845 -0.00000 0.00000 -0.00000 -0.00000 2.15845 A11 2.12382 -0.00000 0.00000 0.00000 0.00000 2.12382 A12 1.92676 0.00000 0.00000 0.00000 0.00000 1.92676 A13 2.21229 0.00000 0.00000 0.00000 0.00000 2.21229 A14 2.14413 -0.00000 0.00000 -0.00000 -0.00000 2.14413 A15 1.92572 -0.00000 0.00000 0.00000 0.00000 1.92572 A16 1.88882 -0.00000 0.00000 -0.00000 -0.00000 1.88882 A17 1.90501 0.00000 0.00000 0.00000 0.00000 1.90501 A18 1.96050 0.00000 0.00000 -0.00000 -0.00000 1.96049 A19 1.87661 -0.00000 0.00000 0.00000 0.00000 1.87661 A20 1.90664 -0.00000 0.00000 -0.00000 -0.00000 1.90664 A21 1.97503 -0.00000 0.00000 0.00000 0.00000 1.97503 A22 2.00789 -0.00000 0.00000 0.00000 0.00000 2.00790 A23 2.00664 -0.00000 0.00000 0.00000 0.00000 2.00664 A24 2.11579 0.00000 0.00000 -0.00000 -0.00000 2.11579 A25 2.11004 0.00000 0.00000 -0.00001 -0.00001 2.11003 A26 2.02853 -0.00000 0.00000 0.00000 0.00000 2.02853 A27 2.16575 -0.00000 0.00000 0.00000 0.00000 2.16576 A28 1.94870 0.00000 0.00000 -0.00000 -0.00000 1.94870 A29 2.07590 -0.00000 0.00000 -0.00001 -0.00001 2.07589 A30 2.09365 0.00000 0.00000 0.00000 0.00000 2.09365 A31 2.09916 0.00000 0.00000 -0.00000 -0.00000 2.09916 A32 2.08197 -0.00000 0.00000 -0.00000 -0.00000 2.08197 A33 2.10193 -0.00000 0.00000 0.00000 0.00000 2.10193 A34 2.10913 0.00000 0.00000 0.00000 0.00000 2.10913 A35 2.07591 -0.00000 0.00000 -0.00000 -0.00000 2.07591 A36 2.08196 -0.00000 0.00000 -0.00000 -0.00000 2.08196 A37 2.03346 -0.00000 0.00000 -0.00000 -0.00000 2.03346 A38 2.06421 0.00000 0.00000 0.00000 0.00000 2.06421 A39 2.16991 0.00000 0.00000 0.00000 0.00000 2.16992 A40 2.13159 -0.00000 0.00000 0.00000 0.00000 2.13160 A41 2.06231 0.00000 0.00000 0.00000 0.00000 2.06232 A42 2.11704 0.00000 0.00000 0.00000 0.00000 2.11704 A43 2.09820 -0.00000 0.00000 -0.00000 -0.00000 2.09819 A44 2.19272 -0.00000 0.00000 -0.00000 -0.00000 2.19272 A45 2.02819 0.00000 0.00000 0.00000 0.00000 2.02819 A46 2.13288 -0.00000 0.00000 -0.00001 -0.00001 2.13287 A47 1.92906 0.00000 0.00000 0.00000 0.00000 1.92906 A48 1.94456 0.00000 0.00000 0.00000 0.00000 1.94456 A49 1.99223 0.00000 0.00000 0.00000 0.00000 1.99223 A50 2.19576 -0.00000 0.00000 -0.00000 -0.00000 2.19576 A51 2.09509 0.00000 0.00000 0.00000 0.00000 2.09510 A52 1.93201 0.00000 0.00000 0.00000 0.00000 1.93201 A53 2.10273 -0.00000 0.00000 0.00000 0.00000 2.10273 A54 2.24839 -0.00000 0.00000 -0.00000 -0.00000 2.24839 A55 1.99678 0.00000 0.00000 0.00000 0.00000 1.99678 A56 2.07776 0.00000 0.00000 0.00000 0.00000 2.07776 A57 2.20861 -0.00000 0.00000 -0.00000 -0.00000 2.20861 A58 2.11876 0.00000 0.00000 -0.00000 -0.00000 2.11876 A59 2.08765 -0.00000 0.00000 -0.00000 -0.00000 2.08764 A60 2.07678 0.00000 0.00000 0.00000 0.00000 2.07678 A61 2.10771 0.00000 0.00000 -0.00000 -0.00000 2.10771 A62 2.10200 0.00000 0.00000 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3.12222 -0.00000 0.00000 -0.00000 -0.00000 3.12222 D5 -0.84981 -0.00000 0.00000 -0.00001 -0.00001 -0.84982 D6 1.68635 0.00000 0.00000 -0.00000 -0.00000 1.68634 D7 2.90929 -0.00000 0.00000 -0.00000 -0.00000 2.90929 D8 -0.00811 -0.00000 0.00000 -0.00000 -0.00000 -0.00811 D9 3.13417 -0.00000 0.00000 -0.00000 -0.00000 3.13417 D10 0.00724 0.00000 0.00000 0.00000 0.00000 0.00724 D11 -3.13090 -0.00000 0.00000 0.00000 0.00000 -3.13090 D12 -0.00063 0.00000 0.00000 -0.00000 -0.00000 -0.00063 D13 3.11945 -0.00000 0.00000 0.00001 0.00001 3.11945 D14 0.00553 0.00000 0.00000 0.00000 0.00000 0.00553 D15 -3.13674 -0.00000 0.00000 0.00000 0.00000 -3.13674 D16 -0.00442 -0.00000 0.00000 -0.00000 -0.00000 -0.00442 D17 3.13389 0.00000 0.00000 -0.00000 -0.00000 3.13389 D18 -3.12153 -0.00000 0.00000 -0.00001 -0.00001 -3.12153 D19 0.01678 0.00000 0.00000 -0.00001 -0.00001 0.01677 D20 -0.84183 0.00000 0.00000 0.00002 0.00002 -0.84181 D21 -2.99326 0.00000 0.00000 0.00002 0.00002 -2.99325 D22 1.21665 0.00000 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0.00001 -2.58444 D41 2.44868 0.00000 0.00000 0.00002 0.00002 2.44870 D42 -0.10131 0.00000 0.00000 0.00001 0.00001 -0.10130 D43 0.07857 -0.00000 0.00000 -0.00001 -0.00001 0.07856 D44 2.67211 0.00000 0.00000 -0.00001 -0.00001 2.67210 D45 -2.39380 -0.00000 0.00000 -0.00001 -0.00001 -2.39381 D46 0.19973 0.00000 0.00000 -0.00000 -0.00000 0.19973 D47 -2.89633 -0.00000 0.00000 -0.00002 -0.00002 -2.89635 D48 0.26216 -0.00000 0.00000 -0.00002 -0.00002 0.26214 D49 -0.27479 -0.00000 0.00000 -0.00001 -0.00001 -0.27481 D50 2.88369 0.00000 0.00000 -0.00001 -0.00001 2.88368 D51 2.28131 -0.00000 0.00000 -0.00002 -0.00002 2.28128 D52 -0.84339 -0.00000 0.00000 -0.00002 -0.00002 -0.84341 D53 0.05889 0.00000 0.00000 0.00003 0.00003 0.05892 D54 3.08812 0.00000 0.00000 0.00002 0.00002 3.08814 D55 -2.51433 0.00000 0.00000 0.00002 0.00002 -2.51431 D56 0.51490 0.00000 0.00000 0.00001 0.00001 0.51491 D57 1.21945 0.00000 0.00000 0.00004 0.00004 1.21949 D58 -2.03451 0.00000 0.00000 0.00003 0.00003 -2.03448 D59 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0.00004 0.00004 1.26330 D78 -1.89426 0.00000 0.00000 0.00004 0.00004 -1.89422 D79 -2.68464 0.00000 0.00000 0.00004 0.00004 -2.68460 D80 0.44103 0.00000 0.00000 0.00004 0.00004 0.44107 D81 0.00825 -0.00000 0.00000 -0.00000 -0.00000 0.00825 D82 3.13969 -0.00000 0.00000 -0.00001 -0.00001 3.13969 D83 -3.12139 0.00000 0.00000 0.00000 0.00000 -3.12138 D84 0.01005 -0.00000 0.00000 0.00000 0.00000 0.01005 D85 -2.95311 -0.00000 0.00000 0.00002 0.00002 -2.95309 D86 0.18895 0.00000 0.00000 0.00002 0.00002 0.18897 D87 0.19906 0.00000 0.00000 0.00002 0.00002 0.19908 D88 -2.94206 0.00000 0.00000 0.00002 0.00002 -2.94204 D89 -3.13228 0.00000 0.00000 0.00000 0.00000 -3.13228 D90 0.02182 0.00000 0.00000 0.00000 0.00000 0.02182 D91 0.00885 0.00000 0.00000 0.00000 0.00000 0.00885 D92 -3.12023 -0.00000 0.00000 0.00000 0.00000 -3.12023 D93 3.13425 -0.00000 0.00000 -0.00000 -0.00000 3.13425 D94 -0.00632 -0.00000 0.00000 -0.00000 -0.00000 -0.00632 D95 -0.00689 -0.00000 0.00000 -0.00000 -0.00000 -0.00689 D96 3.13573 0.00000 0.00000 -0.00000 -0.00000 3.13573 D97 -0.00478 0.00000 0.00000 -0.00000 -0.00000 -0.00478 D98 -3.14010 -0.00000 0.00000 -0.00000 -0.00000 -3.14010 D99 3.12451 0.00000 0.00000 -0.00000 -0.00000 3.12451 D100 -0.01082 0.00000 0.00000 -0.00000 -0.00000 -0.01082 D101 -0.00135 -0.00000 0.00000 -0.00000 -0.00000 -0.00135 D102 -3.13954 -0.00000 0.00000 -0.00000 -0.00000 -3.13954 D103 3.13399 0.00000 0.00000 -0.00000 -0.00000 3.13399 D104 -0.00420 -0.00000 0.00000 -0.00000 -0.00000 -0.00420 D105 0.00328 0.00000 0.00000 0.00000 0.00000 0.00328 D106 -3.14003 -0.00000 0.00000 0.00000 0.00000 -3.14003 D107 3.14146 0.00000 0.00000 0.00000 0.00000 3.14146 D108 -0.00185 0.00000 0.00000 0.00000 0.00000 -0.00185 D109 0.00090 0.00000 0.00000 0.00000 0.00000 0.00090 D110 3.14146 -0.00000 0.00000 -0.00000 -0.00000 3.14146 D111 -3.13897 0.00000 0.00000 0.00000 0.00000 -3.13897 D112 0.00159 -0.00000 0.00000 0.00000 0.00000 0.00159 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000318 0.000006 NO RMS Displacement 0.000058 0.000004 NO Predicted change in Energy=-3.748630D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.698730 5.255572 7.297058 2 9 0 -1.098364 8.020942 3.889414 3 9 0 3.916406 9.708257 4.006300 4 8 0 3.114785 5.639103 4.848421 5 1 0 3.293397 5.419489 3.912371 6 7 0 5.245549 7.458522 0.932314 7 7 0 4.379115 6.034013 2.446571 8 7 0 4.970306 7.082071 3.068819 9 7 0 2.057578 7.509867 8.469816 10 7 0 -0.507850 9.397742 15.390396 11 6 0 4.568078 6.309416 1.168408 12 6 0 5.475836 7.918168 2.150760 13 6 0 4.955353 7.170336 4.518952 14 6 0 3.553404 6.928313 5.047680 15 6 0 2.441509 8.032678 4.942357 16 6 0 1.081365 7.560715 4.600165 17 6 0 0.136005 8.437727 4.212953 18 6 0 0.376410 9.857441 4.376522 19 6 0 1.664995 10.258650 4.339189 20 6 0 2.680489 9.398546 4.454211 21 6 0 3.101133 7.551002 6.299586 22 6 0 2.320519 6.882233 7.360422 23 6 0 1.044294 5.475779 8.866510 24 6 0 1.333914 6.725466 9.339875 25 6 0 0.939472 7.282813 10.648329 26 6 0 0.403424 6.470789 11.655539 27 6 0 0.027336 7.009773 12.875237 28 6 0 0.189680 8.380508 13.106989 29 6 0 0.730776 9.201267 12.111593 30 6 0 1.101322 8.651359 10.894444 31 6 0 -0.196081 8.943318 14.369899 32 1 0 4.204337 5.657455 0.387718 33 1 0 5.989695 8.831436 2.410274 34 1 0 0.851255 6.506436 4.679803 35 1 0 -0.454178 10.488505 4.687359 36 1 0 3.741290 8.326343 6.707728 37 1 0 0.481724 4.685433 9.341309 38 1 0 0.286240 5.404468 11.497251 39 1 0 -0.385505 6.374030 13.650073 40 1 0 0.857109 10.262486 12.293443 41 1 0 1.520897 9.280583 10.118774 42 1 0 5.341404 8.145015 4.803956 43 1 0 5.601845 6.391931 4.932213 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.204138 0.000000 3 F 5.964360 5.292317 0.000000 4 O 2.854493 4.933911 4.231995 0.000000 5 H 3.745122 5.104474 4.334800 0.977917 0.000000 6 N 7.612022 7.021823 4.034516 4.815219 4.104789 7 N 5.596218 6.002705 4.018323 2.742876 1.924836 8 N 5.649542 6.195452 2.981012 2.948237 2.507545 9 N 2.566317 5.585809 5.311416 4.210932 5.164033 10 N 9.355677 11.598141 12.217533 11.763677 12.728748 11 C 6.848656 6.514734 4.475536 4.012963 3.153746 12 C 6.916670 6.800999 3.013182 4.248067 3.756289 13 C 4.689327 6.145514 2.789851 2.416799 2.489077 14 C 3.361187 4.916743 2.990708 1.376282 1.906063 15 C 3.716000 3.693173 2.420556 2.488238 2.935190 16 C 3.601119 2.338417 3.605839 2.808741 3.154520 17 C 4.698928 1.342407 3.993543 4.136333 4.378268 18 C 5.608499 2.405195 3.562428 5.051313 5.331009 19 C 5.812136 3.584102 2.341495 4.868411 5.123607 20 C 5.119557 4.061591 1.350569 3.804922 4.062282 21 C 2.868917 4.864725 3.252319 2.400297 3.206105 22 C 1.742603 5.003331 4.667269 2.913139 3.869776 23 C 1.714631 5.986680 7.055816 4.523124 5.441059 24 C 2.542987 6.107517 6.634254 4.952256 5.916329 25 C 3.989636 7.097926 7.672123 6.408799 7.374691 26 C 4.706477 8.060462 9.018487 7.374282 8.331496 27 C 6.081682 9.112337 10.053095 8.708665 9.671045 28 C 6.767405 9.314078 9.923405 9.180168 10.146019 29 C 6.299618 8.505478 8.723592 8.433634 9.385952 30 C 4.982917 7.369295 7.515868 7.048554 7.999970 31 C 8.198467 10.559615 11.175950 10.608403 11.573837 32 H 7.360609 6.779866 5.439305 4.591877 3.648235 33 H 7.421580 7.285969 2.759464 4.939703 4.600837 34 H 3.022068 2.592192 4.483349 2.429870 2.781090 35 H 6.231302 2.672182 4.491618 6.023299 6.351365 36 H 3.734836 5.608781 3.039419 3.327280 4.057638 37 H 2.446451 6.583727 8.092473 5.294198 6.157735 38 H 4.433838 8.163471 9.370969 7.229292 8.159266 39 H 6.779070 9.924262 11.073657 9.500591 10.453149 40 H 7.123299 8.914937 8.851170 9.049924 9.981607 41 H 4.918782 6.874021 6.579036 6.601324 7.521252 42 H 5.275748 6.505566 2.260663 3.352522 3.523882 43 H 4.702989 6.973802 3.833542 2.599854 2.704562 6 7 8 9 10 6 N 0.000000 7 N 2.252311 0.000000 8 N 2.186807 1.354668 0.000000 9 N 8.184115 6.621719 6.151242 0.000000 10 N 15.681145 14.238670 13.681879 7.618393 0.000000 11 C 1.354677 1.321080 2.090536 7.813722 15.413233 12 C 1.322467 2.200077 1.340690 7.195948 14.604163 13 C 3.609881 2.432703 1.452894 4.911386 12.369164 14 C 4.481151 2.871818 2.438677 3.779777 11.382603 15 C 4.926738 3.738707 3.287646 3.586601 10.941830 16 C 5.550136 4.224210 4.206898 3.991212 11.060260 17 C 6.150519 5.186708 5.149497 4.761749 11.237055 18 C 6.428522 5.862163 5.524188 5.009240 11.058873 19 C 5.680483 5.366192 4.757056 4.977149 11.295645 20 C 4.769380 4.270366 3.539581 4.481095 11.391473 21 C 5.780544 4.333615 3.761856 2.408443 9.953795 22 C 7.085795 5.394741 5.047689 1.301467 8.877384 23 C 9.194198 7.255913 7.183799 2.306864 7.768657 24 C 9.301900 7.567628 7.257869 1.376944 6.866000 25 C 10.628929 8.981063 8.587019 2.459194 5.390257 26 C 11.807174 10.040019 9.744837 3.736942 4.831835 27 C 13.040879 11.342273 10.981986 4.876444 3.509251 28 C 13.214938 11.691960 11.193980 5.074488 2.595238 29 C 12.181815 10.805301 10.209622 4.228921 3.510463 30 C 10.855483 9.431914 8.869731 2.845391 4.833229 31 C 14.573423 13.098176 12.564641 6.476475 1.159791 32 H 2.150476 2.100290 3.131220 8.565064 16.163997 33 H 2.150119 3.228135 2.129111 7.343442 14.526609 34 H 5.853202 4.201941 4.460181 4.101986 11.176923 35 H 7.467801 6.944375 6.606701 5.430302 10.758608 36 H 6.030863 4.880477 4.037370 2.570307 9.725833 37 H 10.054613 8.034036 8.076842 3.349663 7.731531 38 H 11.850391 9.953028 9.787405 4.090929 5.633240 39 H 13.950853 12.179314 11.880614 5.838994 3.490920 40 H 12.497835 11.280311 10.589010 4.861909 3.493138 41 H 10.078889 8.807516 8.150690 2.478412 5.649738 42 H 3.933202 3.307505 2.068397 4.962404 12.159597 43 H 4.154968 2.793133 2.085036 5.130911 12.479458 11 12 13 14 15 11 C 0.000000 12 C 2.092157 0.000000 13 C 3.480993 2.537417 0.000000 14 C 4.057258 3.614927 1.517758 0.000000 15 C 4.662040 4.124714 2.691156 1.570677 0.000000 16 C 5.049740 5.043682 3.894454 2.590594 1.479809 17 C 5.782926 5.747728 4.992598 3.828017 2.451824 18 C 6.360074 5.892277 5.311076 4.373046 2.813282 19 C 5.837653 4.978914 4.516244 3.893481 2.433462 20 C 4.888989 3.912974 3.184983 2.686306 1.470031 21 C 5.479274 4.794453 2.598787 1.469544 1.584041 22 C 6.612161 6.178168 3.885782 2.621241 2.680523 23 C 8.507219 8.408634 6.088445 4.794679 4.887630 24 C 8.798055 8.382208 6.045992 4.836343 4.719506 25 C 10.197214 9.653546 7.328657 6.190766 5.947817 26 C 11.284959 10.870376 8.493544 7.334542 7.187496 27 C 12.576115 12.063404 9.702506 8.585478 8.354947 28 C 12.883692 12.173584 9.895986 8.853021 8.476611 29 C 11.951610 11.107660 8.923000 7.939296 7.462583 30 C 10.587675 9.804384 7.595649 6.570103 6.132390 31 C 14.279846 13.510326 11.257081 10.248056 9.831820 32 H 1.080203 3.136216 4.463175 4.873812 5.430837 33 H 3.150208 1.079563 2.876741 4.063657 4.431601 34 H 5.116980 5.456720 4.160560 2.759515 2.219743 35 H 7.420973 6.943056 6.348356 5.372663 3.805405 36 H 5.952783 4.892975 2.756998 2.178428 2.211833 37 H 9.280728 9.332508 7.031587 5.735937 5.864775 38 H 11.217756 10.982143 8.579951 7.388736 7.383719 39 H 13.428854 12.998995 10.608310 9.477521 9.304163 40 H 12.375963 11.388700 9.316636 8.419490 7.843522 41 H 9.910711 8.999276 6.899756 5.948131 5.403711 42 H 4.145439 2.666267 1.086399 2.176399 2.905368 43 H 3.904064 3.175179 1.093001 2.120649 3.560882 16 17 18 19 20 16 C 0.000000 17 C 1.346399 0.000000 18 C 2.412867 1.449184 0.000000 19 C 2.772650 2.381073 1.350116 0.000000 20 C 2.440517 2.730527 2.350617 1.335754 0.000000 21 C 2.639619 3.732600 4.054867 3.638270 2.644952 22 C 3.100783 4.135000 4.640590 4.577964 3.861020 23 C 4.748687 5.590503 6.309122 6.614965 6.126469 24 C 4.819364 5.536438 5.946507 6.131873 5.729602 25 C 6.056207 6.587370 6.803037 7.013362 6.773077 26 C 7.171181 7.702756 8.028339 8.334772 8.100365 27 C 8.360103 8.779864 8.969906 9.279075 9.146537 28 C 8.592626 8.894382 8.856481 9.087260 9.061518 29 C 7.696484 7.957716 7.770936 7.899435 7.904163 30 C 6.388102 6.754243 6.668091 6.772923 6.672980 31 C 9.949430 10.174942 10.051415 10.286342 10.334542 32 H 5.578537 6.238082 6.942871 6.575210 5.731861 33 H 5.522868 6.137618 6.035544 4.945775 3.930666 34 H 1.082034 2.111734 3.398042 3.854518 3.429474 35 H 3.307181 2.186107 1.088457 2.159849 3.326936 36 H 3.478967 4.385703 4.370492 3.695239 2.711689 37 H 5.577209 6.363903 7.170067 7.581694 7.136647 38 H 7.269898 7.892035 8.398921 8.757962 8.443311 39 H 9.244499 9.674195 9.935463 10.295018 10.154404 40 H 8.156984 8.315290 7.941837 7.995177 8.094731 41 H 5.797083 6.124300 5.883543 5.863530 5.783239 42 H 4.304749 5.247013 5.269370 4.266080 2.962115 43 H 4.680925 5.880309 6.294738 5.549954 4.219306 21 22 23 24 25 21 C 0.000000 22 C 1.477154 0.000000 23 C 3.889246 2.423874 0.000000 24 C 3.612192 2.217250 1.367359 0.000000 25 C 4.863771 3.588605 2.539928 1.475897 0.000000 26 C 6.093499 4.721501 3.029759 2.508580 1.400429 27 C 7.278759 5.973955 4.411035 3.779783 2.421913 28 C 7.450193 6.309385 5.210516 4.270783 2.795019 29 C 6.490099 5.520763 4.950567 3.765075 2.421810 30 C 5.130570 4.135887 3.768299 2.485931 1.399889 31 C 8.828370 7.727491 6.621906 5.706215 4.230466 32 H 6.304979 7.325808 9.050348 9.461559 10.889503 33 H 5.010993 6.462678 8.797751 8.609923 9.786141 34 H 2.962561 3.079883 4.316021 4.690117 6.019456 35 H 4.885533 5.277253 6.696129 6.245289 6.910274 36 H 1.085143 2.128392 4.478822 3.909791 4.946462 37 H 4.932024 3.482960 1.080076 2.210874 2.943504 38 H 6.288637 4.841016 2.738709 2.738052 2.162304 39 H 8.220193 6.865898 5.072835 4.653786 3.404691 40 H 6.950835 6.156491 5.889947 4.632647 3.404650 41 H 4.480490 3.741655 4.033838 2.677736 2.146991 42 H 2.758364 4.154020 6.488014 6.216884 7.367299 43 H 3.076803 4.111410 6.090098 6.144425 7.430032 26 27 28 29 30 26 C 0.000000 27 C 1.385499 0.000000 28 C 2.408199 1.399635 0.000000 29 C 2.787589 2.425000 1.399016 0.000000 30 C 2.412719 2.787793 2.408279 1.386057 0.000000 31 C 3.720289 2.454083 1.435446 2.454699 3.721193 32 H 11.919406 13.236851 13.612948 12.730808 11.357089 33 H 11.056853 12.181282 12.176339 11.041223 9.793353 34 H 6.990187 8.252110 8.658366 7.906208 6.579133 35 H 8.089070 8.909252 8.703354 7.627604 6.657521 36 H 6.250221 7.318810 7.318977 6.247435 4.960208 37 H 2.923917 4.254136 5.283864 5.303702 4.304033 38 H 1.084356 2.131403 3.384877 3.871784 3.401476 39 H 2.147077 1.083965 2.156788 3.406799 3.871741 40 H 3.871656 3.406927 2.156191 1.084074 2.147689 41 H 3.391951 3.871096 3.392890 2.145206 1.083341 42 H 8.609928 9.730039 9.774256 8.704890 7.438328 43 H 8.498995 9.723606 10.003646 9.119385 7.804353 31 32 33 34 35 31 C 0.000000 32 H 15.022049 0.000000 33 H 13.465102 4.165620 0.000000 34 H 10.046555 5.512343 6.079470 0.000000 35 H 9.808455 7.970428 7.032389 4.190595 0.000000 36 H 8.636690 6.876038 4.876326 3.972008 5.134081 37 H 6.623875 9.745228 9.775803 5.018191 7.497386 38 H 4.583470 11.782921 11.262622 6.929009 8.530549 39 H 2.674934 14.052410 13.153521 9.056095 9.862244 40 H 2.676020 13.196838 11.228018 8.489727 7.721598 41 H 4.597153 10.724801 8.921484 6.142208 5.904258 42 H 11.081890 5.194616 2.573163 4.781401 6.252544 43 H 11.366417 4.810917 3.530126 4.758669 7.315551 36 37 38 39 40 36 H 0.000000 37 H 5.551283 0.000000 38 H 6.588950 2.281077 0.000000 39 H 8.308919 4.708386 2.454778 0.000000 40 H 6.577794 6.321355 4.955820 4.301701 0.000000 41 H 4.180426 4.774906 4.295211 4.955047 2.476678 42 H 2.493509 7.494849 8.824141 10.685863 8.982483 43 H 3.218084 6.969067 8.504732 10.575905 9.575042 41 42 43 41 H 0.000000 42 H 6.643273 0.000000 43 H 7.204087 1.776959 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3249944 0.0642616 0.0618947 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.0103830266 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2862.9762619068 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ 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-94797.chk" B after Tr= 0.000027 -0.000013 0.000011 Rot= 1.000000 0.000000 0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36561243. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 361. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 1983 735. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2118. Iteration 1 A^-1*A deviation from orthogonality is 2.56D-15 for 1957 1833. Error on total polarization charges = 0.00838 SCF Done: E(RwB97XD) = -1754.31092692 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 0.000001622 -0.000000179 0.000000073 2 9 -0.000000101 -0.000002417 -0.000000210 3 9 -0.000001262 0.000001035 0.000000002 4 8 0.000001278 0.000000528 0.000000379 5 1 0.000001682 0.000000706 0.000000063 6 7 0.000000103 0.000001814 0.000000358 7 7 0.000001347 0.000001205 0.000000151 8 7 0.000000518 0.000001763 0.000000171 9 7 0.000000075 0.000000008 0.000000057 10 7 -0.000001535 -0.000001408 -0.000000105 11 6 0.000001237 0.000001344 -0.000000015 12 6 0.000000105 0.000002166 0.000000059 13 6 0.000000334 0.000001751 0.000000095 14 6 0.000000986 0.000001191 0.000000108 15 6 -0.000000541 -0.000000192 -0.000000042 16 6 0.000000269 -0.000000984 0.000000010 17 6 -0.000000636 -0.000001260 -0.000000125 18 6 -0.000001471 -0.000001604 -0.000000192 19 6 -0.000001813 -0.000000546 -0.000000210 20 6 -0.000001112 0.000000367 0.000000009 21 6 -0.000000122 0.000000545 -0.000000009 22 6 0.000000474 0.000000086 -0.000000029 23 6 0.000001240 -0.000000731 0.000000131 24 6 0.000000533 -0.000000457 -0.000000040 25 6 0.000000031 -0.000000743 -0.000000048 26 6 0.000000478 -0.000000972 0.000000138 27 6 0.000000179 -0.000001150 -0.000000139 28 6 -0.000000779 -0.000000916 0.000000100 29 6 -0.000001357 -0.000000865 -0.000000101 30 6 -0.000000893 -0.000000297 -0.000000032 31 6 -0.000001324 -0.000001355 -0.000000608 32 1 0.000001621 0.000001054 0.000000205 33 1 -0.000000660 0.000002418 0.000000063 34 1 0.000000835 -0.000001034 0.000000027 35 1 -0.000001917 -0.000001936 -0.000000340 36 1 -0.000000511 0.000001118 -0.000000029 37 1 0.000001957 -0.000001039 0.000000099 38 1 0.000001323 -0.000001059 0.000000022 39 1 0.000000568 -0.000001412 -0.000000065 40 1 -0.000002055 -0.000000629 -0.000000206 41 1 -0.000001302 -0.000000293 -0.000000099 42 1 -0.000000268 0.000002083 0.000000107 43 1 0.000000861 0.000002293 0.000000217 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002418 RMS 0.000000968 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000341 RMS 0.000000071 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= 1.09D-11 DEPred=-3.75D-11 R=-2.91D-01 Trust test=-2.91D-01 RLast= 1.57D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 -1 -1 -1 0 -1 -1 0 -1 0 0 0 -1 0 -1 0 ITU= 0 -1 -1 0 0 0 -1 0 -1 0 -1 -1 0 0 0 -1 -1 0 -1 0 ITU= 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 ITU= 0 -1 -1 0 0 -1 0 0 0 -1 -1 -1 0 -1 -1 0 0 -1 0 -1 ITU= -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 Eigenvalues --- 0.00221 0.00268 0.00364 0.00982 0.01164 Eigenvalues --- 0.01276 0.01558 0.01590 0.01688 0.01818 Eigenvalues --- 0.01867 0.01975 0.01990 0.02057 0.02102 Eigenvalues --- 0.02117 0.02144 0.02158 0.02165 0.02198 Eigenvalues --- 0.02212 0.02226 0.02257 0.02274 0.02391 Eigenvalues --- 0.02466 0.02530 0.02553 0.02601 0.02808 Eigenvalues --- 0.03241 0.03550 0.05079 0.05411 0.05500 Eigenvalues --- 0.05827 0.06322 0.06630 0.07126 0.07309 Eigenvalues --- 0.07927 0.08263 0.09242 0.10426 0.12347 Eigenvalues --- 0.13162 0.15153 0.15855 0.15914 0.15969 Eigenvalues --- 0.15994 0.16002 0.16010 0.16038 0.16131 Eigenvalues --- 0.16734 0.17801 0.19288 0.20636 0.20838 Eigenvalues --- 0.22017 0.22683 0.22863 0.22987 0.23846 Eigenvalues --- 0.24036 0.24290 0.24661 0.24779 0.25018 Eigenvalues --- 0.25125 0.25535 0.25858 0.26033 0.28261 Eigenvalues --- 0.29539 0.30095 0.30459 0.30980 0.32474 Eigenvalues --- 0.33237 0.34041 0.34414 0.34843 0.35014 Eigenvalues --- 0.35158 0.35204 0.35291 0.35391 0.35418 Eigenvalues --- 0.35447 0.35474 0.35625 0.35705 0.35792 Eigenvalues --- 0.36005 0.36223 0.36906 0.40672 0.42211 Eigenvalues --- 0.42425 0.42616 0.44231 0.45842 0.46643 Eigenvalues --- 0.46832 0.47933 0.48364 0.49100 0.50498 Eigenvalues --- 0.51287 0.51421 0.52036 0.52742 0.53523 Eigenvalues --- 0.55032 0.56215 0.56862 0.58200 0.61259 Eigenvalues --- 0.64732 0.68179 1.28582 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 225 224 223 222 221 220 219 218 217 216 RFO step: Lambda=-1.11110196D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.42787 0.57213 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003335 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29304 -0.00000 -0.00000 -0.00000 -0.00000 3.29304 R2 3.24018 0.00000 0.00000 0.00000 0.00000 3.24018 R3 2.53678 -0.00000 -0.00000 -0.00000 -0.00000 2.53678 R4 2.55221 0.00000 0.00000 -0.00000 0.00000 2.55221 R5 1.84800 0.00000 0.00000 -0.00000 0.00000 1.84800 R6 2.60080 -0.00000 -0.00000 0.00000 0.00000 2.60080 R7 2.55997 -0.00000 -0.00000 -0.00000 -0.00000 2.55997 R8 2.49910 -0.00000 -0.00000 -0.00000 -0.00000 2.49910 R9 2.55995 0.00000 0.00000 0.00000 0.00000 2.55995 R10 2.49648 0.00000 0.00000 0.00000 0.00000 2.49648 R11 2.53354 0.00000 0.00000 0.00000 0.00000 2.53354 R12 2.74557 0.00000 -0.00000 0.00000 -0.00000 2.74557 R13 2.45942 0.00000 0.00000 0.00000 0.00000 2.45942 R14 2.60205 0.00000 -0.00000 0.00000 -0.00000 2.60205 R15 2.19169 0.00000 0.00000 0.00000 0.00000 2.19169 R16 2.04129 0.00000 0.00000 -0.00000 -0.00000 2.04129 R17 2.04008 -0.00000 -0.00000 -0.00000 -0.00000 2.04008 R18 2.86815 0.00000 -0.00000 -0.00000 -0.00000 2.86815 R19 2.05300 -0.00000 -0.00000 0.00000 -0.00000 2.05300 R20 2.06547 -0.00000 -0.00000 -0.00000 -0.00000 2.06547 R21 2.96815 -0.00000 0.00000 -0.00000 0.00000 2.96815 R22 2.77704 -0.00000 -0.00000 0.00000 -0.00000 2.77704 R23 2.79643 -0.00000 -0.00000 0.00000 -0.00000 2.79643 R24 2.77796 0.00000 -0.00000 0.00000 -0.00000 2.77796 R25 2.99340 0.00000 0.00000 0.00000 0.00000 2.99340 R26 2.54432 0.00000 0.00000 0.00000 0.00000 2.54433 R27 2.04475 0.00000 -0.00000 -0.00000 -0.00000 2.04475 R28 2.73856 -0.00000 -0.00000 0.00000 -0.00000 2.73856 R29 2.55135 -0.00000 0.00000 -0.00000 0.00000 2.55135 R30 2.05688 -0.00000 0.00000 -0.00000 0.00000 2.05689 R31 2.52421 -0.00000 0.00000 -0.00000 0.00000 2.52421 R32 2.79142 -0.00000 -0.00000 -0.00000 -0.00000 2.79142 R33 2.05062 -0.00000 0.00000 -0.00000 -0.00000 2.05062 R34 2.58393 0.00000 0.00000 0.00000 0.00000 2.58393 R35 2.04105 -0.00000 -0.00000 -0.00000 -0.00000 2.04105 R36 2.78904 0.00000 0.00000 0.00000 0.00000 2.78904 R37 2.64643 0.00000 0.00000 0.00000 0.00000 2.64643 R38 2.64541 0.00000 0.00000 0.00000 0.00000 2.64541 R39 2.61821 -0.00000 -0.00000 -0.00000 -0.00000 2.61821 R40 2.04914 0.00000 -0.00000 -0.00000 -0.00000 2.04914 R41 2.64493 -0.00000 0.00000 0.00000 0.00000 2.64493 R42 2.04840 -0.00000 -0.00000 -0.00000 -0.00000 2.04840 R43 2.64376 -0.00000 -0.00000 -0.00000 -0.00000 2.64376 R44 2.71260 -0.00000 -0.00000 -0.00000 -0.00000 2.71260 R45 2.61927 -0.00000 -0.00000 -0.00000 -0.00000 2.61927 R46 2.04860 -0.00000 0.00000 -0.00000 0.00000 2.04860 R47 2.04722 -0.00000 -0.00000 -0.00000 -0.00000 2.04722 A1 1.55382 0.00000 0.00000 0.00000 0.00000 1.55382 A2 1.86579 -0.00000 0.00000 -0.00000 -0.00000 1.86579 A3 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3.08813 D55 -2.51431 -0.00000 -0.00001 0.00000 -0.00001 -2.51432 D56 0.51491 -0.00000 -0.00001 0.00000 -0.00001 0.51491 D57 1.21949 -0.00000 -0.00002 0.00001 -0.00002 1.21947 D58 -2.03448 -0.00000 -0.00002 0.00000 -0.00001 -2.03449 D59 -0.22432 -0.00000 -0.00001 0.00000 -0.00000 -0.22433 D60 -2.56576 -0.00000 -0.00001 0.00000 -0.00000 -2.56577 D61 2.28270 -0.00000 0.00000 -0.00000 0.00000 2.28270 D62 -0.05874 -0.00000 0.00000 -0.00000 0.00000 -0.05874 D63 3.13204 -0.00000 -0.00000 0.00000 -0.00000 3.13203 D64 -0.20393 -0.00000 -0.00000 0.00000 -0.00000 -0.20393 D65 -0.02665 -0.00000 -0.00000 -0.00000 -0.00000 -0.02665 D66 2.92057 0.00000 -0.00000 0.00000 0.00000 2.92057 D67 -2.83768 0.00000 -0.00000 0.00000 -0.00000 -2.83768 D68 0.48450 0.00000 -0.00000 0.00000 -0.00000 0.48450 D69 0.49456 -0.00000 -0.00000 0.00000 -0.00000 0.49456 D70 -2.46644 -0.00000 -0.00000 -0.00000 -0.00000 -2.46644 D71 -0.25982 0.00000 0.00000 -0.00000 0.00000 -0.25982 D72 2.68903 0.00000 0.00000 -0.00000 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0.00000 -0.00000 0.02182 D91 0.00885 -0.00000 -0.00000 0.00000 -0.00000 0.00885 D92 -3.12023 0.00000 -0.00000 -0.00000 -0.00000 -3.12023 D93 3.13425 0.00000 0.00000 -0.00000 0.00000 3.13425 D94 -0.00632 0.00000 0.00000 -0.00000 0.00000 -0.00632 D95 -0.00689 0.00000 0.00000 -0.00000 0.00000 -0.00689 D96 3.13573 -0.00000 0.00000 -0.00000 0.00000 3.13573 D97 -0.00478 -0.00000 0.00000 -0.00000 0.00000 -0.00478 D98 -3.14010 0.00000 0.00000 -0.00000 -0.00000 -3.14010 D99 3.12451 -0.00000 0.00000 0.00000 0.00000 3.12451 D100 -0.01082 -0.00000 0.00000 0.00000 0.00000 -0.01082 D101 -0.00135 0.00000 0.00000 -0.00000 0.00000 -0.00135 D102 -3.13954 0.00000 0.00000 -0.00000 0.00000 -3.13954 D103 3.13399 -0.00000 0.00000 0.00000 0.00000 3.13399 D104 -0.00420 0.00000 0.00000 -0.00000 0.00000 -0.00420 D105 0.00328 0.00000 -0.00000 0.00000 -0.00000 0.00328 D106 -3.14003 0.00000 -0.00000 0.00000 0.00000 -3.14003 D107 3.14146 -0.00000 -0.00000 0.00000 -0.00000 3.14146 D108 -0.00185 0.00000 -0.00000 0.00000 0.00000 -0.00185 D109 0.00090 -0.00000 -0.00000 -0.00000 -0.00000 0.00090 D110 3.14146 0.00000 0.00000 -0.00000 0.00000 3.14146 D111 -3.13897 -0.00000 -0.00000 0.00000 -0.00000 -3.13897 D112 0.00159 0.00000 -0.00000 -0.00000 -0.00000 0.00159 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 0.000033 0.000004 NO Predicted change in Energy=-4.285591D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.698688 5.255591 7.297046 2 9 0 -1.098358 8.020909 3.889338 3 9 0 3.916400 9.708265 4.006316 4 8 0 3.114788 5.639107 4.848432 5 1 0 3.293410 5.419490 3.912385 6 7 0 5.245557 7.458526 0.932330 7 7 0 4.379138 6.034010 2.446589 8 7 0 4.970314 7.082077 3.068835 9 7 0 2.057567 7.509873 8.469819 10 7 0 -0.507789 9.397722 15.390432 11 6 0 4.568100 6.309412 1.168426 12 6 0 5.475834 7.918179 2.150776 13 6 0 4.955350 7.170347 4.518968 14 6 0 3.553398 6.928321 5.047687 15 6 0 2.441495 8.032679 4.942346 16 6 0 1.081361 7.560704 4.600136 17 6 0 0.136002 8.437706 4.212898 18 6 0 0.376394 9.857422 4.376459 19 6 0 1.664977 10.258643 4.339149 20 6 0 2.680475 9.398546 4.454198 21 6 0 3.101110 7.551014 6.299584 22 6 0 2.320495 6.882245 7.360419 23 6 0 1.044261 5.475794 8.866503 24 6 0 1.333898 6.725474 9.339875 25 6 0 0.939470 7.282815 10.648337 26 6 0 0.403404 6.470793 11.655538 27 6 0 0.027331 7.009771 12.875243 28 6 0 0.189710 8.380500 13.107012 29 6 0 0.730823 9.201257 12.111623 30 6 0 1.101354 8.651355 10.894468 31 6 0 -0.196035 8.943303 14.369928 32 1 0 4.204370 5.657445 0.387736 33 1 0 5.989682 8.831453 2.410288 34 1 0 0.851256 6.506424 4.679778 35 1 0 -0.454205 10.488483 4.687272 36 1 0 3.741257 8.326363 6.707727 37 1 0 0.481686 4.685450 9.341298 38 1 0 0.286193 5.404477 11.497237 39 1 0 -0.385524 6.374029 13.650072 40 1 0 0.857182 10.262471 12.293486 41 1 0 1.520942 9.280577 10.118805 42 1 0 5.341396 8.145028 4.803972 43 1 0 5.601842 6.391945 4.932236 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.204125 0.000000 3 F 5.964349 5.292320 0.000000 4 O 2.854494 4.933906 4.231996 0.000000 5 H 3.745121 5.104463 4.334805 0.977917 0.000000 6 N 7.612017 7.021782 4.034522 4.815216 4.104786 7 N 5.596221 6.002687 4.018336 2.742878 1.924837 8 N 5.649545 6.195434 2.981017 2.948237 2.507545 9 N 2.566316 5.585859 5.311408 4.210930 5.164032 10 N 9.355677 11.598257 12.217528 11.763674 12.728748 11 C 6.848653 6.514701 4.475548 4.012963 3.153745 12 C 6.916668 6.800967 3.013183 4.248064 3.756286 13 C 4.689335 6.145508 2.789849 2.416798 2.489075 14 C 3.361189 4.916742 2.990705 1.376282 1.906063 15 C 3.715992 3.693172 2.420555 2.488238 2.935189 16 C 3.601106 2.338417 3.605841 2.808738 3.154514 17 C 4.698916 1.342407 3.993545 4.136329 4.378260 18 C 5.608488 2.405194 3.562428 5.051310 5.331003 19 C 5.812127 3.584103 2.341495 4.868411 5.123605 20 C 5.119547 4.061591 1.350569 3.804921 4.062283 21 C 2.868917 4.864732 3.252308 2.400296 3.206103 22 C 1.742603 5.003350 4.667259 2.913138 3.869775 23 C 1.714631 5.986701 7.055807 4.523124 5.441060 24 C 2.542986 6.107567 6.634246 4.952255 5.916328 25 C 3.989636 7.097999 7.672116 6.408797 7.374691 26 C 4.706477 8.060522 9.018479 7.374279 8.331494 27 C 6.081682 9.112412 10.053089 8.708663 9.671044 28 C 6.767405 9.314179 9.923399 9.180166 10.146019 29 C 6.299619 8.505592 8.723587 8.433632 9.385954 30 C 4.982917 7.369399 7.515862 7.048553 7.999972 31 C 8.198467 10.559724 11.175945 10.608400 11.573837 32 H 7.360604 6.779831 5.439319 4.591877 3.648235 33 H 7.421579 7.285937 2.759457 4.939700 4.600834 34 H 3.022055 2.592191 4.483352 2.429867 2.781085 35 H 6.231294 2.672181 4.491618 6.023298 6.351359 36 H 3.734840 5.608787 3.039399 3.327279 4.057637 37 H 2.446451 6.583745 8.092464 5.294199 6.157736 38 H 4.433838 8.163506 9.370961 7.229289 8.159263 39 H 6.779070 9.924328 11.073650 9.500588 10.453146 40 H 7.123300 8.915068 8.851167 9.049923 9.981610 41 H 4.918784 6.874136 6.579032 6.601324 7.521256 42 H 5.275755 6.505566 2.260659 3.352522 3.523881 43 H 4.703003 6.973796 3.833539 2.599851 2.704556 6 7 8 9 10 6 N 0.000000 7 N 2.252311 0.000000 8 N 2.186807 1.354668 0.000000 9 N 8.184110 6.621720 6.151238 0.000000 10 N 15.681141 14.238669 13.681870 7.618393 0.000000 11 C 1.354677 1.321081 2.090537 7.813721 15.413234 12 C 1.322467 2.200077 1.340690 7.195941 14.604153 13 C 3.609881 2.432702 1.452894 4.911380 12.369148 14 C 4.481147 2.871820 2.438677 3.779776 11.382600 15 C 4.926727 3.738708 3.287645 3.586614 10.941852 16 C 5.550114 4.224203 4.206889 3.991242 11.060314 17 C 6.150485 5.186695 5.149483 4.761792 11.237143 18 C 6.428489 5.862152 5.524175 5.009284 11.058966 19 C 5.680459 5.366188 4.757049 4.977178 11.295706 20 C 4.769368 4.270369 3.539579 4.481107 11.391499 21 C 5.780538 4.333616 3.761856 2.408443 9.953793 22 C 7.085789 5.394742 5.047689 1.301468 8.877383 23 C 9.194194 7.255915 7.183800 2.306864 7.768657 24 C 9.301895 7.567629 7.257867 1.376944 6.866000 25 C 10.628924 8.981063 8.587015 2.459193 5.390256 26 C 11.807169 10.040019 9.744834 3.736943 4.831835 27 C 13.040875 11.342273 10.981982 4.876445 3.509251 28 C 13.214934 11.691960 11.193974 5.074488 2.595237 29 C 12.181811 10.805302 10.209614 4.228920 3.510463 30 C 10.855480 9.431915 8.869724 2.845390 4.833229 31 C 14.573418 13.098176 12.564634 6.476475 1.159791 32 H 2.150476 2.100290 3.131220 8.565064 16.164004 33 H 2.150119 3.228136 2.129111 7.343434 14.526594 34 H 5.853182 4.201935 4.460173 4.102013 11.176973 35 H 7.467765 6.944364 6.606689 5.430357 10.758730 36 H 6.030859 4.880478 4.037370 2.570300 9.725821 37 H 10.054609 8.034038 8.076843 3.349663 7.731532 38 H 11.850387 9.953027 9.787405 4.090931 5.633239 39 H 13.950848 12.179313 11.880611 5.838994 3.490920 40 H 12.497832 11.280312 10.589001 4.861908 3.493138 41 H 10.078886 8.807518 8.150683 2.478409 5.649737 42 H 3.933202 3.307506 2.068397 4.962398 12.159579 43 H 4.154971 2.793129 2.085036 5.130901 12.479429 11 12 13 14 15 11 C 0.000000 12 C 2.092157 0.000000 13 C 3.480992 2.537418 0.000000 14 C 4.057257 3.614923 1.517758 0.000000 15 C 4.662035 4.124704 2.691158 1.570678 0.000000 16 C 5.049724 5.043664 3.894452 2.590594 1.479809 17 C 5.782900 5.747700 4.992594 3.828016 2.451824 18 C 6.360051 5.892250 5.311075 4.373046 2.813282 19 C 5.837639 4.978893 4.516244 3.893482 2.433463 20 C 4.888985 3.912962 3.184984 2.686305 1.470031 21 C 5.479272 4.794448 2.598790 1.469544 1.584042 22 C 6.612159 6.178163 3.885782 2.621241 2.680526 23 C 8.507218 8.408631 6.088447 4.794680 4.887630 24 C 8.798054 8.382203 6.045988 4.836343 4.719515 25 C 10.197214 9.653539 7.328649 6.190765 5.947832 26 C 11.284957 10.870371 8.493540 7.334541 7.187507 27 C 12.576114 12.063398 9.702498 8.585477 8.354961 28 C 12.883693 12.173576 9.895973 8.853019 8.476632 29 C 11.951612 11.107650 8.922983 7.939293 7.462608 30 C 10.587678 9.804375 7.595635 6.570100 6.132414 31 C 14.279847 13.510317 11.257067 10.248053 9.831842 32 H 1.080203 3.136216 4.463174 4.873811 5.430832 33 H 3.150208 1.079563 2.876743 4.063652 4.431590 34 H 5.116965 5.456704 4.160558 2.759515 2.219743 35 H 7.420947 6.943028 6.348357 5.372666 3.805406 36 H 5.952782 4.892971 2.757001 2.178428 2.211832 37 H 9.280726 9.332506 7.031590 5.735938 5.864774 38 H 11.217753 10.982140 8.579951 7.388737 7.383724 39 H 13.428852 12.998990 10.608305 9.477520 9.304174 40 H 12.375967 11.388688 9.316616 8.419486 7.843551 41 H 9.910715 8.999265 6.899739 5.948128 5.403739 42 H 4.145439 2.666267 1.086398 2.176399 2.905373 43 H 3.904063 3.175183 1.093001 2.120648 3.560884 16 17 18 19 20 16 C 0.000000 17 C 1.346399 0.000000 18 C 2.412867 1.449184 0.000000 19 C 2.772652 2.381074 1.350117 0.000000 20 C 2.440517 2.730527 2.350616 1.335754 0.000000 21 C 2.639622 3.732606 4.054874 3.638274 2.644949 22 C 3.100794 4.135016 4.640606 4.577974 3.861020 23 C 4.748696 5.590518 6.309137 6.614973 6.126468 24 C 4.819390 5.536478 5.946547 6.131897 5.729610 25 C 6.056244 6.587428 6.803096 7.013399 6.773092 26 C 7.171209 7.702801 8.028386 8.334802 8.100376 27 C 8.360138 8.779922 8.969966 9.279114 9.146552 28 C 8.592674 8.894460 8.856563 9.087313 9.061540 29 C 7.696541 7.957807 7.771032 7.899498 7.904191 30 C 6.388156 6.754327 6.668179 6.772980 6.673005 31 C 9.949481 10.175025 10.051503 10.286400 10.334566 32 H 5.578520 6.238055 6.942847 6.575196 5.731859 33 H 5.522848 6.137589 6.035515 4.945750 3.930651 34 H 1.082034 2.111733 3.398042 3.854519 3.429475 35 H 3.307181 2.186106 1.088457 2.159849 3.326936 36 H 3.478968 4.385708 4.370498 3.695241 2.711684 37 H 5.577214 6.363915 7.170078 7.581699 7.136644 38 H 7.269912 7.892062 8.398949 8.757980 8.443316 39 H 9.244528 9.674245 9.935515 10.295051 10.154416 40 H 8.157049 8.315394 7.941949 7.995251 8.094764 41 H 5.797146 6.124396 5.883645 5.863598 5.783269 42 H 4.304751 5.247014 5.269374 4.266086 2.962120 43 H 4.680922 5.880305 6.294737 5.549956 4.219307 21 22 23 24 25 21 C 0.000000 22 C 1.477153 0.000000 23 C 3.889246 2.423874 0.000000 24 C 3.612191 2.217251 1.367359 0.000000 25 C 4.863771 3.588606 2.539929 1.475897 0.000000 26 C 6.093499 4.721502 3.029759 2.508580 1.400429 27 C 7.278760 5.973956 4.411035 3.779783 2.421913 28 C 7.450192 6.309385 5.210517 4.270783 2.795020 29 C 6.490097 5.520763 4.950568 3.765075 2.421810 30 C 5.130568 4.135887 3.768301 2.485931 1.399889 31 C 8.828368 7.727490 6.621907 5.706215 4.230465 32 H 6.304977 7.325806 9.050346 9.461559 10.889505 33 H 5.010988 6.462673 8.797747 8.609916 9.786131 34 H 2.962564 3.079893 4.316030 4.690142 6.019490 35 H 4.885544 5.277275 6.696150 6.245340 6.910350 36 H 1.085143 2.128391 4.478822 3.909787 4.946454 37 H 4.932024 3.482960 1.080076 2.210874 2.943504 38 H 6.288639 4.841017 2.738707 2.738052 2.162304 39 H 8.220194 6.865899 5.072835 4.653786 3.404691 40 H 6.950833 6.156490 5.889948 4.632648 3.404650 41 H 4.480487 3.741654 4.033840 2.677736 2.146991 42 H 2.758368 4.154020 6.488015 6.216880 7.367290 43 H 3.076807 4.111411 6.090101 6.144418 7.430017 26 27 28 29 30 26 C 0.000000 27 C 1.385499 0.000000 28 C 2.408199 1.399635 0.000000 29 C 2.787589 2.425000 1.399016 0.000000 30 C 2.412719 2.787793 2.408279 1.386057 0.000000 31 C 3.720289 2.454083 1.435446 2.454699 3.721193 32 H 11.919406 13.236852 13.612953 12.730816 11.357096 33 H 11.056847 12.181274 12.176327 11.041207 9.793339 34 H 6.990213 8.252143 8.658411 7.906261 6.579183 35 H 8.089133 8.909331 8.703461 7.627728 6.657634 36 H 6.250219 7.318806 7.318966 6.247420 4.960193 37 H 2.923915 4.254135 5.283865 5.303704 4.304036 38 H 1.084356 2.131403 3.384877 3.871783 3.401476 39 H 2.147077 1.083965 2.156788 3.406799 3.871741 40 H 3.871656 3.406927 2.156191 1.084074 2.147689 41 H 3.391951 3.871096 3.392890 2.145205 1.083341 42 H 8.609924 9.730031 9.774241 8.704871 7.438311 43 H 8.498985 9.723591 10.003623 9.119356 7.804327 31 32 33 34 35 31 C 0.000000 32 H 15.022055 0.000000 33 H 13.465088 4.165620 0.000000 34 H 10.046602 5.512328 6.079454 0.000000 35 H 9.808571 7.970399 7.032360 4.190594 0.000000 36 H 8.636679 6.876037 4.876321 3.972010 5.134092 37 H 6.623876 9.745226 9.775800 5.018197 7.497402 38 H 4.583469 11.782917 11.262620 6.929022 8.530589 39 H 2.674934 14.052409 13.153514 9.056122 9.862314 40 H 2.676020 13.196849 11.228000 8.489787 7.721743 41 H 4.597153 10.724811 8.921467 6.142265 5.904388 42 H 11.081873 5.194616 2.573165 4.781402 6.252551 43 H 11.366390 4.810915 3.530134 4.758666 7.315554 36 37 38 39 40 36 H 0.000000 37 H 5.551284 0.000000 38 H 6.588953 2.281072 0.000000 39 H 8.308917 4.708384 2.454778 0.000000 40 H 6.577774 6.321358 4.955820 4.301701 0.000000 41 H 4.180404 4.774910 4.295211 4.955047 2.476678 42 H 2.493513 7.494852 8.824143 10.685858 8.982459 43 H 3.218091 6.969071 8.504731 10.575894 9.575007 41 42 43 41 H 0.000000 42 H 6.643251 0.000000 43 H 7.204056 1.776959 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3249932 0.0642614 0.0618947 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.0095652601 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2862.9754441591 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ 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-94797.chk" B after Tr= -0.000012 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= 36561243. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 741. Iteration 1 A*A^-1 deviation from orthogonality is 3.33D-15 for 1807 1314. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 741. Iteration 1 A^-1*A deviation from orthogonality is 2.51D-15 for 3238 3114. Error on total polarization charges = 0.00838 SCF Done: E(RwB97XD) = -1754.31092692 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 0.000001629 -0.000000366 0.000000137 2 9 -0.000000053 -0.000002422 -0.000000143 3 9 -0.000001320 0.000001039 -0.000000023 4 8 0.000001400 0.000000516 0.000000185 5 1 0.000001632 0.000000648 0.000000160 6 7 0.000000313 0.000001844 0.000000113 7 7 0.000001348 0.000001345 0.000000186 8 7 0.000000491 0.000001720 0.000000080 9 7 -0.000000099 0.000000034 0.000000105 10 7 -0.000001643 -0.000001399 -0.000000213 11 6 0.000001108 0.000001325 0.000000175 12 6 0.000000005 0.000002045 0.000000219 13 6 0.000000355 0.000001805 0.000000108 14 6 0.000000661 0.000000918 0.000000085 15 6 -0.000000120 0.000000038 0.000000056 16 6 0.000000021 -0.000000903 -0.000000094 17 6 -0.000000644 -0.000001442 -0.000000179 18 6 -0.000001261 -0.000001336 -0.000000210 19 6 -0.000001845 -0.000000775 -0.000000113 20 6 -0.000001303 0.000000542 -0.000000169 21 6 0.000000069 0.000000634 -0.000000024 22 6 0.000000433 0.000000105 0.000000067 23 6 0.000001374 -0.000000621 0.000000097 24 6 0.000000534 -0.000000472 -0.000000055 25 6 0.000000059 -0.000000663 -0.000000058 26 6 0.000000582 -0.000000955 -0.000000009 27 6 0.000000163 -0.000001206 -0.000000070 28 6 -0.000000830 -0.000001044 -0.000000096 29 6 -0.000001350 -0.000000714 -0.000000195 30 6 -0.000000910 -0.000000522 -0.000000110 31 6 -0.000001234 -0.000001244 -0.000000172 32 1 0.000001613 0.000001073 0.000000178 33 1 -0.000000654 0.000002422 0.000000079 34 1 0.000000838 -0.000001128 0.000000013 35 1 -0.000001928 -0.000001959 -0.000000251 36 1 -0.000000493 0.000001108 0.000000033 37 1 0.000001949 -0.000001030 0.000000074 38 1 0.000001358 -0.000001067 0.000000051 39 1 0.000000583 -0.000001415 -0.000000035 40 1 -0.000002116 -0.000000601 -0.000000205 41 1 -0.000001335 -0.000000276 -0.000000111 42 1 -0.000000281 0.000002109 0.000000113 43 1 0.000000902 0.000002294 0.000000221 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002422 RMS 0.000000966 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000221 RMS 0.000000043 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= -4.27D-11 DEPred=-4.29D-11 R= 9.97D-01 Trust test= 9.97D-01 RLast= 8.98D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 -1 -1 -1 -1 0 -1 -1 0 -1 0 0 0 -1 0 -1 ITU= 0 0 -1 -1 0 0 0 -1 0 -1 0 -1 -1 0 0 0 -1 -1 0 -1 ITU= 0 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= -1 0 -1 -1 0 0 -1 0 0 0 -1 -1 -1 0 -1 -1 0 0 -1 0 ITU= -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 Eigenvalues --- 0.00221 0.00268 0.00364 0.00982 0.01164 Eigenvalues --- 0.01276 0.01558 0.01590 0.01688 0.01818 Eigenvalues --- 0.01867 0.01975 0.01990 0.02057 0.02102 Eigenvalues --- 0.02117 0.02144 0.02158 0.02165 0.02198 Eigenvalues --- 0.02212 0.02226 0.02257 0.02274 0.02391 Eigenvalues --- 0.02466 0.02530 0.02553 0.02601 0.02808 Eigenvalues --- 0.03241 0.03550 0.05079 0.05411 0.05500 Eigenvalues --- 0.05827 0.06322 0.06630 0.07126 0.07309 Eigenvalues --- 0.07927 0.08263 0.09242 0.10426 0.12347 Eigenvalues --- 0.13162 0.15153 0.15855 0.15914 0.15969 Eigenvalues --- 0.15994 0.16002 0.16010 0.16038 0.16131 Eigenvalues --- 0.16734 0.17801 0.19288 0.20636 0.20838 Eigenvalues --- 0.22017 0.22683 0.22863 0.22987 0.23846 Eigenvalues --- 0.24036 0.24290 0.24661 0.24779 0.25018 Eigenvalues --- 0.25125 0.25535 0.25858 0.26033 0.28261 Eigenvalues --- 0.29539 0.30095 0.30459 0.30981 0.32474 Eigenvalues --- 0.33237 0.34041 0.34414 0.34843 0.35014 Eigenvalues --- 0.35158 0.35204 0.35291 0.35391 0.35418 Eigenvalues --- 0.35447 0.35474 0.35625 0.35705 0.35792 Eigenvalues --- 0.36005 0.36223 0.36906 0.40672 0.42211 Eigenvalues --- 0.42425 0.42616 0.44231 0.45842 0.46643 Eigenvalues --- 0.46832 0.47933 0.48364 0.49100 0.50498 Eigenvalues --- 0.51287 0.51421 0.52036 0.52742 0.53523 Eigenvalues --- 0.55032 0.56215 0.56862 0.58200 0.61259 Eigenvalues --- 0.64732 0.68179 1.28582 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 226 225 224 223 222 221 220 219 218 217 RFO step: Lambda=-2.79721536D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.21486819D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002677 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29304 0.00000 0.00000 0.00000 0.00000 3.29304 R2 3.24018 -0.00000 0.00000 -0.00000 -0.00000 3.24018 R3 2.53678 -0.00000 0.00000 -0.00000 -0.00000 2.53678 R4 2.55221 0.00000 0.00000 0.00000 0.00000 2.55221 R5 1.84800 -0.00000 0.00000 0.00000 0.00000 1.84800 R6 2.60080 0.00000 0.00000 -0.00000 -0.00000 2.60080 R7 2.55997 0.00000 0.00000 0.00000 0.00000 2.55997 R8 2.49910 0.00000 0.00000 0.00000 0.00000 2.49910 R9 2.55995 -0.00000 0.00000 -0.00000 -0.00000 2.55995 R10 2.49648 -0.00000 0.00000 -0.00000 -0.00000 2.49648 R11 2.53354 -0.00000 0.00000 -0.00000 -0.00000 2.53354 R12 2.74557 0.00000 0.00000 -0.00000 -0.00000 2.74557 R13 2.45942 0.00000 0.00000 -0.00000 -0.00000 2.45942 R14 2.60205 -0.00000 0.00000 -0.00000 -0.00000 2.60205 R15 2.19169 0.00000 0.00000 -0.00000 -0.00000 2.19169 R16 2.04129 0.00000 0.00000 0.00000 0.00000 2.04129 R17 2.04008 0.00000 0.00000 0.00000 0.00000 2.04008 R18 2.86815 -0.00000 0.00000 0.00000 0.00000 2.86815 R19 2.05300 0.00000 0.00000 0.00000 0.00000 2.05300 R20 2.06547 -0.00000 0.00000 0.00000 0.00000 2.06547 R21 2.96815 0.00000 0.00000 0.00000 0.00000 2.96815 R22 2.77704 0.00000 0.00000 0.00000 0.00000 2.77704 R23 2.79643 0.00000 0.00000 0.00000 0.00000 2.79643 R24 2.77796 0.00000 0.00000 0.00000 0.00000 2.77796 R25 2.99340 -0.00000 0.00000 -0.00000 -0.00000 2.99340 R26 2.54433 0.00000 0.00000 0.00000 0.00000 2.54433 R27 2.04475 0.00000 0.00000 0.00000 0.00000 2.04475 R28 2.73856 -0.00000 0.00000 0.00000 0.00000 2.73856 R29 2.55135 -0.00000 0.00000 -0.00000 -0.00000 2.55135 R30 2.05689 -0.00000 0.00000 -0.00000 -0.00000 2.05689 R31 2.52421 -0.00000 0.00000 -0.00000 -0.00000 2.52421 R32 2.79142 0.00000 0.00000 0.00000 0.00000 2.79142 R33 2.05062 0.00000 0.00000 0.00000 0.00000 2.05062 R34 2.58393 -0.00000 0.00000 -0.00000 -0.00000 2.58393 R35 2.04105 -0.00000 0.00000 -0.00000 -0.00000 2.04105 R36 2.78904 -0.00000 0.00000 -0.00000 -0.00000 2.78904 R37 2.64643 -0.00000 0.00000 -0.00000 -0.00000 2.64643 R38 2.64541 -0.00000 0.00000 -0.00000 -0.00000 2.64541 R39 2.61821 -0.00000 0.00000 0.00000 0.00000 2.61821 R40 2.04914 0.00000 0.00000 0.00000 0.00000 2.04914 R41 2.64493 0.00000 0.00000 -0.00000 -0.00000 2.64493 R42 2.04840 -0.00000 0.00000 0.00000 0.00000 2.04840 R43 2.64376 0.00000 0.00000 0.00000 0.00000 2.64376 R44 2.71260 -0.00000 0.00000 0.00000 0.00000 2.71260 R45 2.61927 -0.00000 0.00000 0.00000 0.00000 2.61927 R46 2.04860 0.00000 0.00000 0.00000 0.00000 2.04860 R47 2.04722 -0.00000 0.00000 0.00000 0.00000 2.04722 A1 1.55382 -0.00000 0.00000 -0.00000 -0.00000 1.55382 A2 1.86579 -0.00000 0.00000 0.00000 0.00000 1.86579 A3 1.79398 0.00000 0.00000 -0.00000 -0.00000 1.79398 A4 1.79334 0.00000 0.00000 0.00000 0.00000 1.79334 A5 1.90975 0.00000 0.00000 0.00000 0.00000 1.90975 A6 2.09552 0.00000 0.00000 0.00000 0.00000 2.09552 A7 2.27767 -0.00000 0.00000 -0.00000 -0.00000 2.27767 A8 1.94989 -0.00000 0.00000 -0.00000 -0.00000 1.94989 A9 2.00092 -0.00000 0.00000 -0.00000 -0.00000 2.00092 A10 2.15845 0.00000 0.00000 -0.00000 -0.00000 2.15845 A11 2.12382 0.00000 0.00000 0.00000 0.00000 2.12382 A12 1.92676 -0.00000 0.00000 0.00000 0.00000 1.92676 A13 2.21229 -0.00000 0.00000 -0.00000 -0.00000 2.21229 A14 2.14413 0.00000 0.00000 0.00000 0.00000 2.14413 A15 1.92572 0.00000 0.00000 0.00000 0.00000 1.92572 A16 1.88882 -0.00000 0.00000 -0.00000 -0.00000 1.88882 A17 1.90501 0.00000 0.00000 -0.00000 -0.00000 1.90501 A18 1.96050 0.00000 0.00000 -0.00000 -0.00000 1.96050 A19 1.87661 -0.00000 0.00000 -0.00000 -0.00000 1.87661 A20 1.90664 0.00000 0.00000 -0.00000 -0.00000 1.90664 A21 1.97503 -0.00000 0.00000 0.00000 0.00000 1.97503 A22 2.00789 0.00000 0.00000 0.00000 0.00000 2.00790 A23 2.00664 -0.00000 0.00000 0.00000 0.00000 2.00664 A24 2.11579 0.00000 0.00000 -0.00000 -0.00000 2.11579 A25 2.11004 0.00000 0.00000 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2.10200 A63 2.07341 -0.00000 0.00000 0.00000 0.00000 2.07341 A64 2.08894 -0.00000 0.00000 -0.00000 -0.00000 2.08894 A65 2.09960 0.00000 0.00000 0.00000 0.00000 2.09960 A66 2.09463 0.00000 0.00000 -0.00000 -0.00000 2.09463 A67 2.09625 -0.00000 0.00000 0.00000 0.00000 2.09625 A68 2.09265 0.00000 0.00000 -0.00000 -0.00000 2.09265 A69 2.09428 -0.00000 0.00000 0.00000 0.00000 2.09428 A70 2.08913 0.00000 0.00000 -0.00000 -0.00000 2.08913 A71 2.09442 -0.00000 0.00000 -0.00000 -0.00000 2.09442 A72 2.09963 0.00000 0.00000 0.00000 0.00000 2.09963 A73 2.10754 -0.00000 0.00000 -0.00000 -0.00000 2.10754 A74 2.07912 0.00000 0.00000 -0.00000 -0.00000 2.07912 A75 2.09653 -0.00000 0.00000 0.00000 0.00000 2.09653 A76 3.14130 -0.00000 0.00000 -0.00000 -0.00000 3.14130 A77 3.14161 -0.00000 0.00000 -0.00000 -0.00000 3.14160 D1 0.00755 -0.00000 0.00000 -0.00000 -0.00000 0.00755 D2 3.13403 -0.00000 0.00000 -0.00001 -0.00001 3.13403 D3 -0.00857 0.00000 0.00000 0.00000 0.00000 -0.00857 D4 3.12222 0.00000 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2.44869 -0.00000 0.00000 0.00000 0.00000 2.44870 D42 -0.10130 -0.00000 0.00000 0.00001 0.00001 -0.10130 D43 0.07857 0.00000 0.00000 -0.00000 -0.00000 0.07856 D44 2.67211 0.00000 0.00000 -0.00000 -0.00000 2.67211 D45 -2.39381 0.00000 0.00000 -0.00000 -0.00000 -2.39381 D46 0.19973 0.00000 0.00000 -0.00000 -0.00000 0.19973 D47 -2.89634 -0.00000 0.00000 -0.00000 -0.00000 -2.89634 D48 0.26215 -0.00000 0.00000 0.00000 0.00000 0.26215 D49 -0.27480 0.00000 0.00000 -0.00000 -0.00000 -0.27480 D50 2.88369 0.00000 0.00000 -0.00000 -0.00000 2.88369 D51 2.28129 -0.00000 0.00000 0.00000 0.00000 2.28129 D52 -0.84340 -0.00000 0.00000 0.00000 0.00000 -0.84340 D53 0.05891 -0.00000 0.00000 0.00000 0.00000 0.05891 D54 3.08813 0.00000 0.00000 -0.00000 -0.00000 3.08813 D55 -2.51432 -0.00000 0.00000 0.00000 0.00000 -2.51431 D56 0.51491 0.00000 0.00000 0.00000 0.00000 0.51491 D57 1.21947 -0.00000 0.00000 0.00000 0.00000 1.21947 D58 -2.03449 0.00000 0.00000 0.00000 0.00000 -2.03449 D59 -0.22433 0.00000 0.00000 0.00000 0.00000 -0.22433 D60 -2.56577 0.00000 0.00000 0.00000 0.00000 -2.56577 D61 2.28270 0.00000 0.00000 0.00000 0.00000 2.28270 D62 -0.05874 0.00000 0.00000 0.00000 0.00000 -0.05874 D63 3.13203 0.00000 0.00000 0.00000 0.00000 3.13204 D64 -0.20393 0.00000 0.00000 -0.00000 -0.00000 -0.20393 D65 -0.02665 -0.00000 0.00000 -0.00000 -0.00000 -0.02665 D66 2.92057 -0.00000 0.00000 -0.00000 -0.00000 2.92057 D67 -2.83768 0.00000 0.00000 0.00000 0.00000 -2.83768 D68 0.48450 0.00000 0.00000 0.00000 0.00000 0.48450 D69 0.49456 0.00000 0.00000 0.00000 0.00000 0.49456 D70 -2.46644 0.00000 0.00000 0.00000 0.00000 -2.46644 D71 -0.25982 -0.00000 0.00000 -0.00000 -0.00000 -0.25982 D72 2.68904 -0.00000 0.00000 -0.00000 -0.00000 2.68904 D73 2.77081 0.00000 0.00000 -0.00000 -0.00000 2.77081 D74 -0.25483 -0.00000 0.00000 0.00000 0.00000 -0.25483 D75 -0.06910 0.00000 0.00000 0.00003 0.00003 -0.06907 D76 3.05657 0.00000 0.00000 0.00002 0.00002 3.05659 D77 1.26327 0.00000 0.00000 0.00003 0.00003 1.26330 D78 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-0.00000 -0.00000 3.13573 D97 -0.00478 0.00000 0.00000 0.00000 0.00000 -0.00478 D98 -3.14010 0.00000 0.00000 0.00000 0.00000 -3.14010 D99 3.12451 -0.00000 0.00000 -0.00000 -0.00000 3.12450 D100 -0.01082 -0.00000 0.00000 -0.00000 -0.00000 -0.01082 D101 -0.00135 -0.00000 0.00000 -0.00000 -0.00000 -0.00135 D102 -3.13954 -0.00000 0.00000 -0.00000 -0.00000 -3.13954 D103 3.13399 -0.00000 0.00000 -0.00000 -0.00000 3.13399 D104 -0.00420 -0.00000 0.00000 -0.00000 -0.00000 -0.00420 D105 0.00328 -0.00000 0.00000 0.00000 0.00000 0.00328 D106 -3.14003 -0.00000 0.00000 0.00000 0.00000 -3.14003 D107 3.14146 -0.00000 0.00000 -0.00000 -0.00000 3.14146 D108 -0.00185 -0.00000 0.00000 -0.00000 -0.00000 -0.00185 D109 0.00090 0.00000 0.00000 0.00000 0.00000 0.00090 D110 3.14146 -0.00000 0.00000 0.00000 0.00000 3.14146 D111 -3.13897 0.00000 0.00000 0.00000 0.00000 -3.13897 D112 0.00159 -0.00000 0.00000 0.00000 0.00000 0.00159 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 0.000027 0.000004 NO Predicted change in Energy=-9.029703D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.698721 5.255576 7.297057 2 9 0 -1.098358 8.020941 3.889380 3 9 0 3.916413 9.708260 4.006314 4 8 0 3.114780 5.639105 4.848424 5 1 0 3.293397 5.419490 3.912375 6 7 0 5.245545 7.458522 0.932319 7 7 0 4.379122 6.034008 2.446577 8 7 0 4.970307 7.082070 3.068824 9 7 0 2.057571 7.509870 8.469817 10 7 0 -0.507833 9.397733 15.390409 11 6 0 4.568081 6.309413 1.168414 12 6 0 5.475831 7.918170 2.150766 13 6 0 4.955351 7.170335 4.518957 14 6 0 3.553400 6.928315 5.047682 15 6 0 2.441505 8.032682 4.942356 16 6 0 1.081364 7.560717 4.600156 17 6 0 0.136008 8.437728 4.212930 18 6 0 0.376412 9.857441 4.376494 19 6 0 1.664996 10.258652 4.339172 20 6 0 2.680490 9.398549 4.454209 21 6 0 3.101126 7.551006 6.299586 22 6 0 2.320510 6.882237 7.360422 23 6 0 1.044287 5.475782 8.866511 24 6 0 1.333908 6.725468 9.339876 25 6 0 0.939470 7.282813 10.648332 26 6 0 0.403429 6.470787 11.655544 27 6 0 0.027345 7.009769 12.875244 28 6 0 0.189688 8.380504 13.106997 29 6 0 0.730777 9.201265 12.111599 30 6 0 1.101320 8.651360 10.894448 31 6 0 -0.196068 8.943311 14.369909 32 1 0 4.204344 5.657450 0.387723 33 1 0 5.989686 8.831440 2.410278 34 1 0 0.851253 6.506439 4.679798 35 1 0 -0.454180 10.488507 4.687319 36 1 0 3.741283 8.326347 6.707729 37 1 0 0.481719 4.685435 9.341310 38 1 0 0.286246 5.404466 11.497255 39 1 0 -0.385491 6.374024 13.650082 40 1 0 0.857109 10.262484 12.293450 41 1 0 1.520890 9.280584 10.118777 42 1 0 5.341404 8.145013 4.803962 43 1 0 5.601840 6.391928 4.932220 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.204148 0.000000 3 F 5.964356 5.292320 0.000000 4 O 2.854492 4.933907 4.231995 0.000000 5 H 3.745121 5.104467 4.334804 0.977917 0.000000 6 N 7.612019 7.021797 4.034521 4.815217 4.104786 7 N 5.596219 6.002697 4.018334 2.742878 1.924837 8 N 5.649541 6.195441 2.981016 2.948237 2.507544 9 N 2.566317 5.585828 5.311409 4.210931 5.164032 10 N 9.355677 11.598187 12.217528 11.763675 12.728748 11 C 6.848655 6.514715 4.475546 4.012963 3.153745 12 C 6.916667 6.800978 3.013183 4.248065 3.756286 13 C 4.689326 6.145510 2.789849 2.416798 2.489075 14 C 3.361187 4.916742 2.990706 1.376282 1.906063 15 C 3.716001 3.693173 2.420555 2.488239 2.935192 16 C 3.601123 2.338417 3.605841 2.808738 3.154519 17 C 4.698937 1.342406 3.993545 4.136330 4.378264 18 C 5.608508 2.405194 3.562428 5.051311 5.331006 19 C 5.812142 3.584103 2.341496 4.868411 5.123606 20 C 5.119559 4.061591 1.350569 3.804922 4.062284 21 C 2.868917 4.864730 3.252312 2.400296 3.206104 22 C 1.742603 5.003342 4.667263 2.913138 3.869776 23 C 1.714631 5.986701 7.055812 4.523123 5.441059 24 C 2.542986 6.107542 6.634249 4.952255 5.916328 25 C 3.989636 7.097958 7.672117 6.408798 7.374691 26 C 4.706477 8.060498 9.018481 7.374280 8.331495 27 C 6.081682 9.112377 10.053089 8.708663 9.671044 28 C 6.767404 9.314119 9.923399 9.180167 10.146019 29 C 6.299618 8.505515 8.723586 8.433633 9.385953 30 C 4.982917 7.369327 7.515862 7.048554 7.999971 31 C 8.198467 10.559658 11.175945 10.608401 11.573837 32 H 7.360607 6.779847 5.439317 4.591877 3.648235 33 H 7.421576 7.285947 2.759458 4.939700 4.600834 34 H 3.022070 2.592192 4.483352 2.429868 2.781090 35 H 6.231315 2.672181 4.491618 6.023299 6.351362 36 H 3.734836 5.608786 3.039407 3.327279 4.057637 37 H 2.446451 6.583751 8.092470 5.294197 6.157735 38 H 4.433837 8.163506 9.370963 7.229289 8.159264 39 H 6.779070 9.924304 11.073651 9.500589 10.453147 40 H 7.123299 8.914974 8.851165 9.049924 9.981609 41 H 4.918783 6.874049 6.579030 6.601324 7.521254 42 H 5.275747 6.505566 2.260659 3.352522 3.523881 43 H 4.702987 6.973797 3.833539 2.599852 2.704557 6 7 8 9 10 6 N 0.000000 7 N 2.252311 0.000000 8 N 2.186807 1.354668 0.000000 9 N 8.184112 6.621721 6.151241 0.000000 10 N 15.681143 14.238671 13.681877 7.618393 0.000000 11 C 1.354677 1.321080 2.090537 7.813722 15.413233 12 C 1.322467 2.200077 1.340690 7.195945 14.604160 13 C 3.609881 2.432703 1.452894 4.911385 12.369160 14 C 4.481148 2.871820 2.438677 3.779777 11.382602 15 C 4.926733 3.738713 3.287647 3.586603 10.941836 16 C 5.550124 4.224211 4.206894 3.991220 11.060277 17 C 6.150498 5.186703 5.149489 4.761765 11.237089 18 C 6.428500 5.862160 5.524180 5.009259 11.058912 19 C 5.680467 5.366192 4.757052 4.977162 11.295672 20 C 4.769373 4.270372 3.539581 4.481099 11.391482 21 C 5.780540 4.333618 3.761857 2.408443 9.953795 22 C 7.085791 5.394743 5.047689 1.301467 8.877383 23 C 9.194195 7.255914 7.183799 2.306865 7.768657 24 C 9.301897 7.567630 7.257868 1.376944 6.866000 25 C 10.628926 8.981064 8.587019 2.459193 5.390256 26 C 11.807170 10.040019 9.744834 3.736942 4.831835 27 C 13.040876 11.342274 10.981984 4.876444 3.509251 28 C 13.214936 11.691962 11.193979 5.074488 2.595238 29 C 12.181813 10.805304 10.209622 4.228921 3.510463 30 C 10.855482 9.431917 8.869731 2.845391 4.833229 31 C 14.573420 13.098178 12.564640 6.476475 1.159791 32 H 2.150476 2.100290 3.131220 8.565064 16.164000 33 H 2.150119 3.228136 2.129111 7.343438 14.526604 34 H 5.853193 4.201944 4.460179 4.101990 11.176935 35 H 7.467777 6.944371 6.606694 5.430328 10.758662 36 H 6.030861 4.880479 4.037370 2.570306 9.725831 37 H 10.054610 8.034037 8.076841 3.349662 7.731530 38 H 11.850386 9.953026 9.787401 4.090928 5.633239 39 H 13.950849 12.179313 11.880611 5.838993 3.490920 40 H 12.497835 11.280315 10.589011 4.861910 3.493138 41 H 10.078888 8.807520 8.150693 2.478412 5.649738 42 H 3.933202 3.307506 2.068397 4.962405 12.159594 43 H 4.154970 2.793129 2.085036 5.130909 12.479450 11 12 13 14 15 11 C 0.000000 12 C 2.092157 0.000000 13 C 3.480992 2.537418 0.000000 14 C 4.057258 3.614925 1.517758 0.000000 15 C 4.662040 4.124709 2.691157 1.570679 0.000000 16 C 5.049734 5.043672 3.894453 2.590594 1.479809 17 C 5.782912 5.747710 4.992595 3.828016 2.451824 18 C 6.360061 5.892259 5.311075 4.373046 2.813282 19 C 5.837645 4.978900 4.516244 3.893482 2.433462 20 C 4.888989 3.912967 3.184984 2.686306 1.470032 21 C 5.479274 4.794450 2.598788 1.469544 1.584041 22 C 6.612160 6.178165 3.885782 2.621241 2.680523 23 C 8.507218 8.408631 6.088444 4.794679 4.887632 24 C 8.798055 8.382205 6.045991 4.836343 4.719509 25 C 10.197214 9.653543 7.328655 6.190765 5.947821 26 C 11.284957 10.870372 8.493540 7.334540 7.187500 27 C 12.576114 12.063400 9.702502 8.585477 8.354952 28 C 12.883692 12.173581 9.895983 8.853020 8.476617 29 C 11.951611 11.107658 8.922998 7.939296 7.462588 30 C 10.587677 9.804382 7.595648 6.570103 6.132395 31 C 14.279846 13.510323 11.257078 10.248055 9.831826 32 H 1.080203 3.136216 4.463175 4.873812 5.430838 33 H 3.150208 1.079563 2.876742 4.063653 4.431593 34 H 5.116977 5.456713 4.160559 2.759514 2.219743 35 H 7.420958 6.943037 6.348357 5.372665 3.805406 36 H 5.952783 4.892973 2.756999 2.178428 2.211832 37 H 9.280727 9.332505 7.031585 5.735937 5.864778 38 H 11.217754 10.982138 8.579946 7.388734 7.383723 39 H 13.428853 12.998990 10.608305 9.477519 9.304168 40 H 12.375965 11.388699 9.316636 8.419491 7.843527 41 H 9.910714 8.999275 6.899758 5.948132 5.403715 42 H 4.145439 2.666267 1.086399 2.176399 2.905371 43 H 3.904063 3.175182 1.093001 2.120648 3.560884 16 17 18 19 20 16 C 0.000000 17 C 1.346399 0.000000 18 C 2.412866 1.449184 0.000000 19 C 2.772650 2.381073 1.350116 0.000000 20 C 2.440518 2.730527 2.350616 1.335754 0.000000 21 C 2.639620 3.732604 4.054873 3.638274 2.644951 22 C 3.100788 4.135010 4.640602 4.577972 3.861021 23 C 4.748696 5.590520 6.309140 6.614977 6.126473 24 C 4.819374 5.536458 5.946530 6.131888 5.729606 25 C 6.056220 6.587396 6.803066 7.013381 6.773083 26 C 7.171195 7.702783 8.028370 8.334793 8.100371 27 C 8.360118 8.779895 8.969941 9.279098 9.146544 28 C 8.592641 8.894414 8.856517 9.087284 9.061526 29 C 7.696498 7.957745 7.770971 7.899459 7.904171 30 C 6.388115 6.754269 6.668122 6.772944 6.672987 31 C 9.949446 10.174975 10.051453 10.286368 10.334551 32 H 5.578532 6.238069 6.942858 6.575203 5.731863 33 H 5.522855 6.137598 6.035523 4.945756 3.930655 34 H 1.082034 2.111734 3.398042 3.854518 3.429475 35 H 3.307181 2.186106 1.088457 2.159849 3.326936 36 H 3.478968 4.385708 4.370499 3.695244 2.711688 37 H 5.577218 6.363921 7.170086 7.581706 7.136651 38 H 7.269911 7.892062 8.398950 8.757980 8.443316 39 H 9.244515 9.674227 9.935498 10.295041 10.154411 40 H 8.156998 8.315319 7.941872 7.995201 8.094739 41 H 5.797095 6.124324 5.883572 5.863550 5.783245 42 H 4.304750 5.247013 5.269372 4.266084 2.962118 43 H 4.680923 5.880306 6.294737 5.549955 4.219307 21 22 23 24 25 21 C 0.000000 22 C 1.477154 0.000000 23 C 3.889247 2.423874 0.000000 24 C 3.612192 2.217250 1.367359 0.000000 25 C 4.863771 3.588605 2.539928 1.475897 0.000000 26 C 6.093498 4.721500 3.029759 2.508580 1.400429 27 C 7.278759 5.973955 4.411035 3.779783 2.421912 28 C 7.450193 6.309385 5.210516 4.270783 2.795019 29 C 6.490100 5.520763 4.950567 3.765075 2.421810 30 C 5.130571 4.135887 3.768299 2.485931 1.399889 31 C 8.828370 7.727490 6.621906 5.706215 4.230465 32 H 6.304979 7.325807 9.050348 9.461559 10.889504 33 H 5.010989 6.462675 8.797747 8.609919 9.786136 34 H 2.962560 3.079884 4.316026 4.690123 6.019464 35 H 4.885542 5.277269 6.696153 6.245319 6.910312 36 H 1.085143 2.128392 4.478822 3.909791 4.946461 37 H 4.932025 3.482960 1.080076 2.210874 2.943503 38 H 6.288635 4.841015 2.738709 2.738052 2.162303 39 H 8.220192 6.865897 5.072835 4.653786 3.404691 40 H 6.950837 6.156491 5.889947 4.632647 3.404650 41 H 4.480492 3.741656 4.033838 2.677736 2.146991 42 H 2.758366 4.154021 6.488013 6.216884 7.367297 43 H 3.076804 4.111410 6.090095 6.144422 7.430027 26 27 28 29 30 26 C 0.000000 27 C 1.385499 0.000000 28 C 2.408199 1.399635 0.000000 29 C 2.787589 2.425000 1.399016 0.000000 30 C 2.412719 2.787793 2.408279 1.386057 0.000000 31 C 3.720289 2.454083 1.435446 2.454699 3.721193 32 H 11.919406 13.236852 13.612950 12.730811 11.357091 33 H 11.056848 12.181277 12.176334 11.041219 9.793350 34 H 6.990197 8.252121 8.658376 7.906217 6.579141 35 H 8.089111 8.909298 8.703403 7.627650 6.657563 36 H 6.250219 7.318808 7.318975 6.247434 4.960208 37 H 2.923917 4.254136 5.283864 5.303702 4.304033 38 H 1.084356 2.131403 3.384877 3.871784 3.401476 39 H 2.147077 1.083965 2.156788 3.406799 3.871741 40 H 3.871656 3.406927 2.156191 1.084074 2.147689 41 H 3.391951 3.871096 3.392890 2.145205 1.083341 42 H 8.609925 9.730035 9.774253 8.704889 7.438328 43 H 8.498987 9.723598 10.003640 9.119381 7.804350 31 32 33 34 35 31 C 0.000000 32 H 15.022051 0.000000 33 H 13.465097 4.165620 0.000000 34 H 10.046566 5.512341 6.079461 0.000000 35 H 9.808507 7.970412 7.032368 4.190594 0.000000 36 H 8.636688 6.876038 4.876322 3.972008 5.134092 37 H 6.623874 9.745227 9.775800 5.018197 7.497411 38 H 4.583470 11.782919 11.262616 6.929019 8.530588 39 H 2.674934 14.052409 13.153515 9.056106 9.862292 40 H 2.676020 13.196842 11.228015 8.489736 7.721645 41 H 4.597153 10.724805 8.921481 6.142214 5.904297 42 H 11.081887 5.194616 2.573164 4.781402 6.252548 43 H 11.366410 4.810915 3.530132 4.758667 7.315553 36 37 38 39 40 36 H 0.000000 37 H 5.551283 0.000000 38 H 6.588947 2.281077 0.000000 39 H 8.308916 4.708386 2.454778 0.000000 40 H 6.577794 6.321355 4.955820 4.301701 0.000000 41 H 4.180427 4.774906 4.295211 4.955047 2.476678 42 H 2.493511 7.494848 8.824137 10.685858 8.982484 43 H 3.218087 6.969063 8.504722 10.575896 9.575040 41 42 43 41 H 0.000000 42 H 6.643276 0.000000 43 H 7.204087 1.776959 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3249939 0.0642616 0.0618947 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.0098758434 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2862.9757547358 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ 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-94797.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= 36561243. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1481. Iteration 1 A*A^-1 deviation from orthogonality is 2.10D-15 for 3279 1792. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3022. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2134 390. Error on total polarization charges = 0.00838 SCF Done: E(RwB97XD) = -1754.31092692 A.U. after 4 cycles NFock= 4 Conv=0.56D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001570 -0.000000163 0.000000035 2 9 -0.000000292 -0.000002454 -0.000000220 3 9 -0.000001280 0.000001101 -0.000000061 4 8 0.000001375 0.000000478 0.000000174 5 1 0.000001646 0.000000664 0.000000147 6 7 0.000000336 0.000001767 0.000000227 7 7 0.000001142 0.000001262 0.000000214 8 7 0.000000652 0.000001677 0.000000209 9 7 0.000000158 -0.000000031 -0.000000010 10 7 -0.000001537 -0.000001413 -0.000000150 11 6 0.000001242 0.000001416 0.000000061 12 6 -0.000000167 0.000002216 0.000000018 13 6 0.000000440 0.000001751 0.000000164 14 6 0.000000793 0.000001256 0.000000117 15 6 -0.000000627 -0.000000317 -0.000000178 16 6 0.000000269 -0.000000878 0.000000022 17 6 -0.000000257 -0.000001571 -0.000000047 18 6 -0.000001744 -0.000001530 -0.000000216 19 6 -0.000001791 -0.000000090 -0.000000242 20 6 -0.000000905 -0.000000110 0.000000156 21 6 -0.000000188 0.000000614 0.000000108 22 6 0.000000609 0.000000102 -0.000000001 23 6 0.000001316 -0.000000796 0.000000092 24 6 0.000000518 -0.000000360 -0.000000010 25 6 0.000000017 -0.000000707 -0.000000009 26 6 0.000000531 -0.000001013 0.000000049 27 6 0.000000141 -0.000001194 -0.000000096 28 6 -0.000000765 -0.000000958 -0.000000053 29 6 -0.000001320 -0.000000750 -0.000000106 30 6 -0.000000906 -0.000000396 -0.000000066 31 6 -0.000001356 -0.000001278 -0.000000355 32 1 0.000001645 0.000001059 0.000000227 33 1 -0.000000681 0.000002399 0.000000089 34 1 0.000000885 -0.000000868 -0.000000006 35 1 -0.000001907 -0.000001939 -0.000000318 36 1 -0.000000552 0.000001109 -0.000000022 37 1 0.000001909 -0.000001050 0.000000093 38 1 0.000001293 -0.000001030 0.000000020 39 1 0.000000540 -0.000001412 -0.000000057 40 1 -0.000002049 -0.000000648 -0.000000197 41 1 -0.000001294 -0.000000284 -0.000000107 42 1 -0.000000301 0.000002065 0.000000103 43 1 0.000000896 0.000002305 0.000000201 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002454 RMS 0.000000968 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000370 RMS 0.000000076 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= 2.86D-11 DEPred=-9.03D-12 R=-3.17D+00 Trust test=-3.17D+00 RLast= 7.37D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 -1 -1 -1 -1 0 -1 -1 0 -1 0 0 0 -1 0 ITU= -1 0 0 -1 -1 0 0 0 -1 0 -1 0 -1 -1 0 0 0 -1 -1 0 ITU= -1 0 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 -1 0 -1 -1 0 0 -1 0 0 0 -1 -1 -1 0 -1 -1 0 0 -1 ITU= 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 Eigenvalues --- 0.00221 0.00268 0.00364 0.00982 0.01164 Eigenvalues --- 0.01276 0.01558 0.01590 0.01688 0.01818 Eigenvalues --- 0.01867 0.01975 0.01990 0.02057 0.02102 Eigenvalues --- 0.02117 0.02144 0.02158 0.02165 0.02198 Eigenvalues --- 0.02212 0.02226 0.02257 0.02274 0.02391 Eigenvalues --- 0.02466 0.02530 0.02553 0.02601 0.02808 Eigenvalues --- 0.03241 0.03550 0.05079 0.05411 0.05500 Eigenvalues --- 0.05827 0.06322 0.06630 0.07126 0.07309 Eigenvalues --- 0.07927 0.08263 0.09242 0.10426 0.12347 Eigenvalues --- 0.13162 0.15153 0.15855 0.15914 0.15969 Eigenvalues --- 0.15994 0.16002 0.16010 0.16038 0.16131 Eigenvalues --- 0.16734 0.17801 0.19288 0.20636 0.20838 Eigenvalues --- 0.22017 0.22683 0.22863 0.22987 0.23846 Eigenvalues --- 0.24036 0.24290 0.24661 0.24779 0.25018 Eigenvalues --- 0.25125 0.25535 0.25858 0.26033 0.28261 Eigenvalues --- 0.29539 0.30095 0.30459 0.30981 0.32474 Eigenvalues --- 0.33237 0.34041 0.34414 0.34843 0.35014 Eigenvalues --- 0.35158 0.35204 0.35291 0.35391 0.35418 Eigenvalues --- 0.35447 0.35474 0.35625 0.35705 0.35792 Eigenvalues --- 0.36005 0.36223 0.36906 0.40672 0.42211 Eigenvalues --- 0.42425 0.42616 0.44231 0.45842 0.46643 Eigenvalues --- 0.46832 0.47933 0.48364 0.49100 0.50498 Eigenvalues --- 0.51287 0.51421 0.52036 0.52742 0.53523 Eigenvalues --- 0.55032 0.56215 0.56862 0.58200 0.61259 Eigenvalues --- 0.64732 0.68179 1.28582 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 227 226 225 224 223 222 221 220 219 218 RFO step: Lambda=-1.27969643D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.23736 0.76264 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002092 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29304 -0.00000 -0.00000 0.00000 -0.00000 3.29304 R2 3.24018 0.00000 0.00000 0.00000 0.00000 3.24018 R3 2.53678 0.00000 0.00000 -0.00000 0.00000 2.53678 R4 2.55221 0.00000 -0.00000 0.00000 0.00000 2.55221 R5 1.84800 0.00000 -0.00000 0.00000 0.00000 1.84800 R6 2.60080 0.00000 0.00000 -0.00000 0.00000 2.60080 R7 2.55997 -0.00000 -0.00000 0.00000 -0.00000 2.55997 R8 2.49910 -0.00000 -0.00000 0.00000 -0.00000 2.49910 R9 2.55995 0.00000 0.00000 0.00000 0.00000 2.55995 R10 2.49648 0.00000 0.00000 -0.00000 0.00000 2.49648 R11 2.53354 0.00000 0.00000 0.00000 0.00000 2.53354 R12 2.74557 0.00000 0.00000 -0.00000 -0.00000 2.74557 R13 2.45942 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-0.00000 -0.00000 -0.00000 -0.00000 0.02182 D91 0.00885 -0.00000 -0.00000 -0.00000 -0.00000 0.00885 D92 -3.12023 -0.00000 -0.00000 0.00000 -0.00000 -3.12023 D93 3.13425 0.00000 0.00000 0.00000 0.00000 3.13425 D94 -0.00632 0.00000 0.00000 0.00000 0.00000 -0.00632 D95 -0.00689 0.00000 0.00000 -0.00000 0.00000 -0.00689 D96 3.13573 -0.00000 0.00000 -0.00000 0.00000 3.13573 D97 -0.00478 -0.00000 -0.00000 0.00000 0.00000 -0.00478 D98 -3.14010 -0.00000 -0.00000 0.00000 -0.00000 -3.14010 D99 3.12450 -0.00000 0.00000 -0.00000 0.00000 3.12451 D100 -0.01082 0.00000 0.00000 -0.00000 0.00000 -0.01082 D101 -0.00135 0.00000 0.00000 -0.00000 0.00000 -0.00135 D102 -3.13954 0.00000 0.00000 -0.00000 0.00000 -3.13954 D103 3.13399 0.00000 0.00000 -0.00000 0.00000 3.13399 D104 -0.00420 0.00000 0.00000 -0.00000 0.00000 -0.00420 D105 0.00328 0.00000 -0.00000 -0.00000 -0.00000 0.00328 D106 -3.14003 0.00000 -0.00000 0.00000 -0.00000 -3.14003 D107 3.14146 -0.00000 0.00000 -0.00000 -0.00000 3.14146 D108 -0.00185 0.00000 0.00000 -0.00000 0.00000 -0.00185 D109 0.00090 -0.00000 -0.00000 0.00000 -0.00000 0.00090 D110 3.14146 0.00000 -0.00000 0.00000 -0.00000 3.14146 D111 -3.13897 -0.00000 -0.00000 0.00000 -0.00000 -3.13897 D112 0.00159 0.00000 -0.00000 0.00000 -0.00000 0.00159 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 0.000021 0.000004 NO Predicted change in Energy=-3.266945D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.698694 5.255588 7.297049 2 9 0 -1.098355 8.020918 3.889338 3 9 0 3.916406 9.708265 4.006320 4 8 0 3.114784 5.639108 4.848430 5 1 0 3.293406 5.419490 3.912383 6 7 0 5.245553 7.458525 0.932329 7 7 0 4.379135 6.034008 2.446587 8 7 0 4.970312 7.082074 3.068834 9 7 0 2.057565 7.509873 8.469819 10 7 0 -0.507795 9.397722 15.390430 11 6 0 4.568096 6.309411 1.168424 12 6 0 5.475833 7.918176 2.150775 13 6 0 4.955350 7.170344 4.518967 14 6 0 3.553397 6.928320 5.047686 15 6 0 2.441497 8.032681 4.942348 16 6 0 1.081362 7.560709 4.600138 17 6 0 0.136005 8.437713 4.212899 18 6 0 0.376400 9.857428 4.376460 19 6 0 1.664983 10.258646 4.339150 20 6 0 2.680479 9.398548 4.454200 21 6 0 3.101111 7.551013 6.299585 22 6 0 2.320496 6.882244 7.360419 23 6 0 1.044266 5.475792 8.866505 24 6 0 1.333898 6.725473 9.339876 25 6 0 0.939469 7.282814 10.648336 26 6 0 0.403414 6.470790 11.655541 27 6 0 0.027339 7.009769 12.875246 28 6 0 0.189706 8.380499 13.107010 29 6 0 0.730810 9.201259 12.111618 30 6 0 1.101342 8.651357 10.894463 31 6 0 -0.196040 8.943303 14.369926 32 1 0 4.204365 5.657444 0.387734 33 1 0 5.989681 8.831450 2.410287 34 1 0 0.851255 6.506429 4.679780 35 1 0 -0.454199 10.488491 4.687273 36 1 0 3.741261 8.326360 6.707727 37 1 0 0.481693 4.685447 9.341302 38 1 0 0.286212 5.404473 11.497244 39 1 0 -0.385508 6.374025 13.650078 40 1 0 0.857160 10.262474 12.293478 41 1 0 1.520923 9.280580 10.118797 42 1 0 5.341398 8.145023 4.803971 43 1 0 5.601839 6.391939 4.932234 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.204136 0.000000 3 F 5.964350 5.292320 0.000000 4 O 2.854493 4.933905 4.231996 0.000000 5 H 3.745121 5.104462 4.334806 0.977917 0.000000 6 N 7.612017 7.021778 4.034524 4.815216 4.104785 7 N 5.596220 6.002687 4.018339 2.742878 1.924837 8 N 5.649543 6.195432 2.981019 2.948237 2.507544 9 N 2.566316 5.585857 5.311406 4.210930 5.164032 10 N 9.355677 11.598253 12.217527 11.763674 12.728748 11 C 6.848653 6.514699 4.475551 4.012962 3.153745 12 C 6.916667 6.800964 3.013184 4.248064 3.756286 13 C 4.689332 6.145507 2.789849 2.416798 2.489074 14 C 3.361189 4.916741 2.990704 1.376282 1.906063 15 C 3.715995 3.693173 2.420555 2.488238 2.935191 16 C 3.601112 2.338417 3.605842 2.808737 3.154515 17 C 4.698925 1.342406 3.993546 4.136329 4.378260 18 C 5.608497 2.405194 3.562429 5.051310 5.331003 19 C 5.812133 3.584103 2.341496 4.868411 5.123605 20 C 5.119551 4.061591 1.350569 3.804921 4.062283 21 C 2.868917 4.864732 3.252307 2.400296 3.206104 22 C 1.742603 5.003352 4.667259 2.913138 3.869775 23 C 1.714631 5.986709 7.055807 4.523123 5.441059 24 C 2.542986 6.107569 6.634245 4.952255 5.916328 25 C 3.989636 7.097998 7.672115 6.408797 7.374691 26 C 4.706477 8.060528 9.018478 7.374279 8.331494 27 C 6.081682 9.112417 10.053087 8.708662 9.671044 28 C 6.767405 9.314176 9.923397 9.180166 10.146019 29 C 6.299619 8.505583 8.723585 8.433632 9.385954 30 C 4.982917 7.369389 7.515860 7.048553 7.999972 31 C 8.198467 10.559720 11.175943 10.608400 11.573837 32 H 7.360605 6.779829 5.439323 4.591876 3.648235 33 H 7.421577 7.285933 2.759456 4.939699 4.600833 34 H 3.022061 2.592191 4.483353 2.429867 2.781086 35 H 6.231304 2.672181 4.491618 6.023298 6.351359 36 H 3.734839 5.608788 3.039398 3.327279 4.057637 37 H 2.446451 6.583755 8.092465 5.294198 6.157736 38 H 4.433837 8.163519 9.370959 7.229288 8.159262 39 H 6.779070 9.924337 11.073649 9.500587 10.453146 40 H 7.123299 8.915053 8.851165 9.049924 9.981610 41 H 4.918783 6.874120 6.579029 6.601324 7.521256 42 H 5.275753 6.505566 2.260658 3.352522 3.523881 43 H 4.702998 6.973795 3.833538 2.599851 2.704555 6 7 8 9 10 6 N 0.000000 7 N 2.252311 0.000000 8 N 2.186807 1.354668 0.000000 9 N 8.184110 6.621721 6.151239 0.000000 10 N 15.681141 14.238670 13.681872 7.618393 0.000000 11 C 1.354677 1.321081 2.090537 7.813721 15.413234 12 C 1.322467 2.200077 1.340690 7.195942 14.604154 13 C 3.609881 2.432702 1.452894 4.911381 12.369150 14 C 4.481146 2.871820 2.438677 3.779776 11.382600 15 C 4.926727 3.738711 3.287646 3.586611 10.941850 16 C 5.550113 4.224205 4.206889 3.991239 11.060310 17 C 6.150482 5.186696 5.149482 4.761790 11.237139 18 C 6.428486 5.862153 5.524175 5.009283 11.058964 19 C 5.680457 5.366189 4.757049 4.977177 11.295705 20 C 4.769368 4.270371 3.539580 4.481105 11.391498 21 C 5.780538 4.333617 3.761856 2.408443 9.953794 22 C 7.085789 5.394742 5.047689 1.301468 8.877383 23 C 9.194193 7.255915 7.183799 2.306864 7.768657 24 C 9.301895 7.567630 7.257867 1.376944 6.866000 25 C 10.628924 8.981064 8.587016 2.459193 5.390256 26 C 11.807168 10.040019 9.744833 3.736942 4.831835 27 C 13.040874 11.342273 10.981981 4.876444 3.509251 28 C 13.214934 11.691961 11.193975 5.074488 2.595237 29 C 12.181812 10.805303 10.209616 4.228920 3.510463 30 C 10.855480 9.431917 8.869726 2.845391 4.833229 31 C 14.573418 13.098177 12.564635 6.476475 1.159791 32 H 2.150476 2.100290 3.131220 8.565064 16.164004 33 H 2.150119 3.228136 2.129111 7.343434 14.526595 34 H 5.853182 4.201937 4.460174 4.102009 11.176968 35 H 7.467762 6.944365 6.606688 5.430356 10.758728 36 H 6.030859 4.880479 4.037370 2.570302 9.725823 37 H 10.054608 8.034038 8.076842 3.349663 7.731531 38 H 11.850385 9.953026 9.787402 4.090930 5.633239 39 H 13.950847 12.179313 11.880609 5.838994 3.490920 40 H 12.497833 11.280314 10.589005 4.861909 3.493138 41 H 10.078886 8.807520 8.150687 2.478410 5.649737 42 H 3.933202 3.307506 2.068397 4.962400 12.159582 43 H 4.154971 2.793128 2.085036 5.130903 12.479432 11 12 13 14 15 11 C 0.000000 12 C 2.092157 0.000000 13 C 3.480992 2.537418 0.000000 14 C 4.057257 3.614923 1.517758 0.000000 15 C 4.662036 4.124704 2.691158 1.570679 0.000000 16 C 5.049725 5.043663 3.894452 2.590594 1.479809 17 C 5.782899 5.747698 4.992593 3.828016 2.451824 18 C 6.360050 5.892248 5.311075 4.373046 2.813283 19 C 5.837639 4.978891 4.516244 3.893483 2.433463 20 C 4.888986 3.912962 3.184984 2.686306 1.470031 21 C 5.479272 4.794448 2.598790 1.469544 1.584041 22 C 6.612159 6.178163 3.885782 2.621241 2.680525 23 C 8.507217 8.408630 6.088446 4.794680 4.887632 24 C 8.798054 8.382203 6.045989 4.836343 4.719514 25 C 10.197214 9.653539 7.328650 6.190765 5.947831 26 C 11.284957 10.870370 8.493538 7.334540 7.187507 27 C 12.576114 12.063397 9.702498 8.585476 8.354961 28 C 12.883693 12.173576 9.895975 8.853019 8.476630 29 C 11.951612 11.107652 8.922987 7.939294 7.462604 30 C 10.587678 9.804377 7.595638 6.570101 6.132410 31 C 14.279847 13.510317 11.257069 10.248053 9.831840 32 H 1.080203 3.136216 4.463174 4.873811 5.430834 33 H 3.150208 1.079563 2.876743 4.063651 4.431588 34 H 5.116967 5.456704 4.160558 2.759515 2.219743 35 H 7.420946 6.943026 6.348357 5.372666 3.805406 36 H 5.952782 4.892971 2.757001 2.178427 2.211832 37 H 9.280726 9.332505 7.031588 5.735938 5.864777 38 H 11.217752 10.982138 8.579947 7.388735 7.383725 39 H 13.428852 12.998988 10.608302 9.477519 9.304175 40 H 12.375967 11.388691 9.316622 8.419488 7.843546 41 H 9.910716 8.999268 6.899745 5.948130 5.403733 42 H 4.145440 2.666267 1.086398 2.176399 2.905374 43 H 3.904062 3.175184 1.093001 2.120648 3.560885 16 17 18 19 20 16 C 0.000000 17 C 1.346399 0.000000 18 C 2.412866 1.449184 0.000000 19 C 2.772651 2.381073 1.350116 0.000000 20 C 2.440518 2.730527 2.350616 1.335754 0.000000 21 C 2.639622 3.732606 4.054875 3.638275 2.644950 22 C 3.100794 4.135018 4.640608 4.577975 3.861021 23 C 4.748699 5.590525 6.309143 6.614978 6.126471 24 C 4.819389 5.536479 5.946549 6.131899 5.729610 25 C 6.056242 6.587428 6.803096 7.013400 6.773091 26 C 7.171210 7.702806 8.028392 8.334806 8.100377 27 C 8.360138 8.779925 8.969970 9.279117 9.146552 28 C 8.592671 8.894458 8.856562 9.087313 9.061539 29 C 7.696534 7.957799 7.771026 7.899494 7.904188 30 C 6.388149 6.754319 6.668172 6.772976 6.673002 31 C 9.949477 10.175023 10.051502 10.286399 10.334565 32 H 5.578522 6.238055 6.942846 6.575196 5.731861 33 H 5.522846 6.137586 6.035511 4.945747 3.930649 34 H 1.082034 2.111734 3.398042 3.854519 3.429475 35 H 3.307181 2.186106 1.088457 2.159849 3.326936 36 H 3.478969 4.385709 4.370500 3.695243 2.711684 37 H 5.577219 6.363923 7.170086 7.581705 7.136648 38 H 7.269917 7.892072 8.398959 8.757986 8.443318 39 H 9.244531 9.674252 9.935523 10.295056 10.154417 40 H 8.157039 8.315382 7.941937 7.995244 8.094760 41 H 5.797135 6.124382 5.883632 5.863590 5.783264 42 H 4.304751 5.247014 5.269374 4.266086 2.962120 43 H 4.680922 5.880304 6.294737 5.549956 4.219308 21 22 23 24 25 21 C 0.000000 22 C 1.477153 0.000000 23 C 3.889247 2.423874 0.000000 24 C 3.612192 2.217250 1.367359 0.000000 25 C 4.863771 3.588605 2.539929 1.475897 0.000000 26 C 6.093499 4.721501 3.029759 2.508580 1.400429 27 C 7.278759 5.973955 4.411035 3.779783 2.421913 28 C 7.450193 6.309385 5.210517 4.270783 2.795020 29 C 6.490098 5.520763 4.950568 3.765075 2.421810 30 C 5.130569 4.135887 3.768300 2.485931 1.399889 31 C 8.828369 7.727490 6.621906 5.706215 4.230465 32 H 6.304978 7.325806 9.050347 9.461559 10.889505 33 H 5.010987 6.462672 8.797746 8.609916 9.786131 34 H 2.962563 3.079892 4.316032 4.690140 6.019486 35 H 4.885545 5.277278 6.696158 6.245343 6.910351 36 H 1.085143 2.128392 4.478822 3.909788 4.946456 37 H 4.932025 3.482960 1.080076 2.210874 2.943504 38 H 6.288637 4.841016 2.738708 2.738052 2.162304 39 H 8.220193 6.865898 5.072835 4.653786 3.404691 40 H 6.950834 6.156490 5.889948 4.632648 3.404650 41 H 4.480489 3.741655 4.033839 2.677736 2.146991 42 H 2.758368 4.154021 6.488014 6.216881 7.367292 43 H 3.076807 4.111410 6.090098 6.144418 7.430018 26 27 28 29 30 26 C 0.000000 27 C 1.385499 0.000000 28 C 2.408199 1.399635 0.000000 29 C 2.787589 2.425000 1.399016 0.000000 30 C 2.412719 2.787793 2.408279 1.386057 0.000000 31 C 3.720289 2.454083 1.435446 2.454699 3.721193 32 H 11.919406 13.236852 13.612953 12.730815 11.357095 33 H 11.056845 12.181273 12.176327 11.041210 9.793341 34 H 6.990213 8.252142 8.658406 7.906253 6.579175 35 H 8.089140 8.909337 8.703460 7.627720 6.657626 36 H 6.250218 7.318805 7.318968 6.247424 4.960197 37 H 2.923916 4.254136 5.283865 5.303703 4.304035 38 H 1.084356 2.131403 3.384877 3.871783 3.401476 39 H 2.147077 1.083965 2.156788 3.406799 3.871741 40 H 3.871656 3.406927 2.156191 1.084074 2.147689 41 H 3.391951 3.871096 3.392890 2.145205 1.083341 42 H 8.609922 9.730031 9.774243 8.704876 7.438316 43 H 8.498983 9.723589 10.003625 9.119362 7.804333 31 32 33 34 35 31 C 0.000000 32 H 15.022055 0.000000 33 H 13.465089 4.165620 0.000000 34 H 10.046597 5.512330 6.079453 0.000000 35 H 9.808569 7.970398 7.032356 4.190594 0.000000 36 H 8.636681 6.876037 4.876321 3.972009 5.134095 37 H 6.623876 9.745226 9.775799 5.018200 7.497413 38 H 4.583469 11.782917 11.262616 6.929026 8.530601 39 H 2.674934 14.052409 13.153512 9.056123 9.862324 40 H 2.676020 13.196848 11.228003 8.489776 7.721729 41 H 4.597153 10.724810 8.921471 6.142253 5.904372 42 H 11.081876 5.194617 2.573165 4.781402 6.252551 43 H 11.366393 4.810914 3.530135 4.758666 7.315554 36 37 38 39 40 36 H 0.000000 37 H 5.551283 0.000000 38 H 6.588950 2.281074 0.000000 39 H 8.308915 4.708385 2.454778 0.000000 40 H 6.577780 6.321357 4.955820 4.301701 0.000000 41 H 4.180411 4.774908 4.295211 4.955047 2.476678 42 H 2.493513 7.494850 8.824139 10.685855 8.982466 43 H 3.218091 6.969067 8.504724 10.575890 9.575016 41 42 43 41 H 0.000000 42 H 6.643259 0.000000 43 H 7.204065 1.776959 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3249932 0.0642614 0.0618947 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.0094609393 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2862.9753398405 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ 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-94797.chk" B after Tr= -0.000006 0.000000 -0.000001 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36561243. Iteration 1 A*A^-1 deviation from unit magnitude is 5.77D-15 for 1807. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 1226 241. Iteration 1 A^-1*A deviation from unit magnitude is 4.88D-15 for 1807. Iteration 1 A^-1*A deviation from orthogonality is 2.31D-15 for 1957 1833. Error on total polarization charges = 0.00838 SCF Done: E(RwB97XD) = -1754.31092692 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 0.000001667 -0.000000262 0.000000134 2 9 -0.000000179 -0.000002423 -0.000000139 3 9 -0.000001400 0.000001050 -0.000000064 4 8 0.000001420 0.000000493 0.000000122 5 1 0.000001623 0.000000651 0.000000185 6 7 0.000000352 0.000001809 0.000000136 7 7 0.000001220 0.000001325 0.000000203 8 7 0.000000573 0.000001689 0.000000159 9 7 -0.000000007 0.000000071 -0.000000034 10 7 -0.000001677 -0.000001350 -0.000000113 11 6 0.000001137 0.000001408 0.000000144 12 6 -0.000000070 0.000002084 0.000000114 13 6 0.000000432 0.000001798 0.000000143 14 6 0.000000632 0.000001004 0.000000089 15 6 -0.000000283 -0.000000023 -0.000000068 16 6 0.000000161 -0.000000889 -0.000000042 17 6 -0.000000508 -0.000001608 -0.000000136 18 6 -0.000001546 -0.000001378 -0.000000193 19 6 -0.000001693 -0.000000406 -0.000000164 20 6 -0.000001059 0.000000183 -0.000000051 21 6 -0.000000054 0.000000633 0.000000088 22 6 0.000000536 0.000000076 -0.000000012 23 6 0.000001394 -0.000000730 0.000000068 24 6 0.000000483 -0.000000475 0.000000013 25 6 0.000000058 -0.000000657 -0.000000030 26 6 0.000000590 -0.000001016 0.000000075 27 6 0.000000196 -0.000000991 -0.000000003 28 6 -0.000000869 -0.000000960 0.000000023 29 6 -0.000001471 -0.000000809 -0.000000012 30 6 -0.000000942 -0.000000430 -0.000000070 31 6 -0.000001120 -0.000001440 -0.000000600 32 1 0.000001619 0.000001074 0.000000201 33 1 -0.000000664 0.000002409 0.000000093 34 1 0.000000859 -0.000001001 0.000000003 35 1 -0.000001938 -0.000001944 -0.000000254 36 1 -0.000000518 0.000001096 0.000000015 37 1 0.000001925 -0.000001042 0.000000091 38 1 0.000001372 -0.000001072 0.000000040 39 1 0.000000608 -0.000001419 -0.000000071 40 1 -0.000002129 -0.000000646 -0.000000248 41 1 -0.000001338 -0.000000267 -0.000000147 42 1 -0.000000300 0.000002085 0.000000106 43 1 0.000000911 0.000002298 0.000000208 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002423 RMS 0.000000968 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000369 RMS 0.000000068 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= -1.82D-12 DEPred=-3.27D-11 R= 5.57D-02 Trust test= 5.57D-02 RLast= 5.54D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 0 -1 -1 -1 -1 -1 0 -1 -1 0 -1 0 0 0 -1 ITU= 0 -1 0 0 -1 -1 0 0 0 -1 0 -1 0 -1 -1 0 0 0 -1 -1 ITU= 0 -1 0 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 -1 0 -1 -1 0 0 -1 0 0 0 -1 -1 -1 0 -1 -1 0 0 ITU= -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 Eigenvalues --- 0.00221 0.00268 0.00364 0.00982 0.01164 Eigenvalues --- 0.01276 0.01558 0.01590 0.01688 0.01818 Eigenvalues --- 0.01867 0.01975 0.01990 0.02057 0.02102 Eigenvalues --- 0.02117 0.02144 0.02158 0.02165 0.02198 Eigenvalues --- 0.02212 0.02226 0.02257 0.02274 0.02391 Eigenvalues --- 0.02466 0.02530 0.02553 0.02601 0.02808 Eigenvalues --- 0.03241 0.03550 0.05079 0.05411 0.05500 Eigenvalues --- 0.05827 0.06322 0.06630 0.07126 0.07309 Eigenvalues --- 0.07927 0.08263 0.09242 0.10426 0.12347 Eigenvalues --- 0.13162 0.15153 0.15855 0.15914 0.15969 Eigenvalues --- 0.15994 0.16002 0.16010 0.16038 0.16131 Eigenvalues --- 0.16734 0.17801 0.19288 0.20636 0.20838 Eigenvalues --- 0.22017 0.22683 0.22863 0.22987 0.23846 Eigenvalues --- 0.24036 0.24290 0.24661 0.24779 0.25018 Eigenvalues --- 0.25125 0.25535 0.25858 0.26033 0.28261 Eigenvalues --- 0.29539 0.30095 0.30459 0.30981 0.32474 Eigenvalues --- 0.33237 0.34041 0.34414 0.34843 0.35014 Eigenvalues --- 0.35158 0.35204 0.35291 0.35391 0.35418 Eigenvalues --- 0.35447 0.35474 0.35625 0.35705 0.35792 Eigenvalues --- 0.36005 0.36223 0.36906 0.40672 0.42211 Eigenvalues --- 0.42425 0.42616 0.44231 0.45842 0.46643 Eigenvalues --- 0.46832 0.47933 0.48364 0.49100 0.50498 Eigenvalues --- 0.51287 0.51421 0.52036 0.52742 0.53523 Eigenvalues --- 0.55032 0.56215 0.56862 0.58200 0.61259 Eigenvalues --- 0.64732 0.68179 1.28582 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 228 227 226 225 224 223 222 221 220 219 RFO step: Lambda=-9.97416768D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.56922 0.43078 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001069 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29304 -0.00000 0.00000 -0.00000 -0.00000 3.29304 R2 3.24018 -0.00000 -0.00000 0.00000 0.00000 3.24018 R3 2.53678 -0.00000 -0.00000 0.00000 0.00000 2.53678 R4 2.55221 -0.00000 -0.00000 0.00000 0.00000 2.55221 R5 1.84800 -0.00000 -0.00000 0.00000 0.00000 1.84800 R6 2.60080 0.00000 -0.00000 -0.00000 -0.00000 2.60080 R7 2.55997 -0.00000 0.00000 -0.00000 -0.00000 2.55997 R8 2.49910 -0.00000 0.00000 -0.00000 -0.00000 2.49910 R9 2.55995 -0.00000 -0.00000 0.00000 0.00000 2.55995 R10 2.49648 0.00000 -0.00000 0.00000 0.00000 2.49648 R11 2.53354 0.00000 -0.00000 0.00000 0.00000 2.53354 R12 2.74557 -0.00000 0.00000 -0.00000 -0.00000 2.74557 R13 2.45942 0.00000 -0.00000 -0.00000 -0.00000 2.45942 R14 2.60205 0.00000 0.00000 0.00000 0.00000 2.60205 R15 2.19169 0.00000 -0.00000 0.00000 0.00000 2.19169 R16 2.04129 -0.00000 0.00000 -0.00000 -0.00000 2.04129 R17 2.04008 -0.00000 0.00000 -0.00000 -0.00000 2.04008 R18 2.86815 -0.00000 0.00000 0.00000 0.00000 2.86815 R19 2.05300 -0.00000 0.00000 -0.00000 -0.00000 2.05300 R20 2.06547 -0.00000 0.00000 0.00000 0.00000 2.06547 R21 2.96815 0.00000 -0.00000 0.00000 0.00000 2.96815 R22 2.77704 0.00000 0.00000 -0.00000 -0.00000 2.77704 R23 2.79643 -0.00000 0.00000 -0.00000 -0.00000 2.79643 R24 2.77796 -0.00000 0.00000 -0.00000 -0.00000 2.77796 R25 2.99340 -0.00000 -0.00000 0.00000 0.00000 2.99340 R26 2.54433 0.00000 -0.00000 0.00000 0.00000 2.54433 R27 2.04475 -0.00000 0.00000 -0.00000 -0.00000 2.04475 R28 2.73856 0.00000 0.00000 -0.00000 -0.00000 2.73856 R29 2.55135 0.00000 -0.00000 0.00000 0.00000 2.55135 R30 2.05689 0.00000 -0.00000 0.00000 0.00000 2.05689 R31 2.52421 0.00000 -0.00000 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0.00000 0.00000 0.00000 0.00090 D110 3.14146 -0.00000 0.00000 0.00000 0.00000 3.14146 D111 -3.13897 0.00000 0.00000 -0.00000 0.00000 -3.13897 D112 0.00159 -0.00000 0.00000 -0.00000 0.00000 0.00159 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000055 0.000006 NO RMS Displacement 0.000011 0.000004 NO Predicted change in Energy=-1.374115D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.698707 5.255582 7.297053 2 9 0 -1.098354 8.020930 3.889354 3 9 0 3.916413 9.708262 4.006324 4 8 0 3.114782 5.639107 4.848428 5 1 0 3.293401 5.419490 3.912380 6 7 0 5.245545 7.458525 0.932325 7 7 0 4.379128 6.034008 2.446583 8 7 0 4.970309 7.082072 3.068830 9 7 0 2.057568 7.509871 8.469818 10 7 0 -0.507813 9.397726 15.390420 11 6 0 4.568086 6.309413 1.168420 12 6 0 5.475829 7.918174 2.150771 13 6 0 4.955351 7.170338 4.518963 14 6 0 3.553399 6.928317 5.047685 15 6 0 2.441502 8.032682 4.942352 16 6 0 1.081364 7.560713 4.600146 17 6 0 0.136009 8.437721 4.212910 18 6 0 0.376408 9.857435 4.376471 19 6 0 1.664992 10.258650 4.339158 20 6 0 2.680486 9.398548 4.454206 21 6 0 3.101119 7.551009 6.299586 22 6 0 2.320504 6.882241 7.360421 23 6 0 1.044276 5.475787 8.866508 24 6 0 1.333903 6.725471 9.339876 25 6 0 0.939470 7.282813 10.648335 26 6 0 0.403423 6.470788 11.655544 27 6 0 0.027344 7.009768 12.875246 28 6 0 0.189697 8.380501 13.107004 29 6 0 0.730791 9.201262 12.111609 30 6 0 1.101329 8.651358 10.894456 31 6 0 -0.196054 8.943307 14.369918 32 1 0 4.204351 5.657449 0.387729 33 1 0 5.989680 8.831447 2.410283 34 1 0 0.851254 6.506435 4.679790 35 1 0 -0.454188 10.488500 4.687285 36 1 0 3.741272 8.326353 6.707729 37 1 0 0.481705 4.685441 9.341306 38 1 0 0.286233 5.404469 11.497251 39 1 0 -0.385496 6.374023 13.650082 40 1 0 0.857131 10.262480 12.293464 41 1 0 1.520903 9.280583 10.118787 42 1 0 5.341403 8.145016 4.803968 43 1 0 5.601840 6.391931 4.932227 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.204144 0.000000 3 F 5.964351 5.292321 0.000000 4 O 2.854492 4.933905 4.231995 0.000000 5 H 3.745121 5.104462 4.334806 0.977917 0.000000 6 N 7.612016 7.021779 4.034523 4.815215 4.104785 7 N 5.596219 6.002688 4.018339 2.742878 1.924837 8 N 5.649541 6.195433 2.981018 2.948237 2.507544 9 N 2.566316 5.585847 5.311404 4.210930 5.164032 10 N 9.355676 11.598225 12.217523 11.763674 12.728747 11 C 6.848653 6.514700 4.475551 4.012962 3.153744 12 C 6.916666 6.800964 3.013183 4.248064 3.756285 13 C 4.689329 6.145507 2.789848 2.416798 2.489074 14 C 3.361187 4.916741 2.990704 1.376282 1.906063 15 C 3.715998 3.693172 2.420555 2.488238 2.935191 16 C 3.601118 2.338417 3.605842 2.808737 3.154516 17 C 4.698933 1.342406 3.993546 4.136328 4.378260 18 C 5.608505 2.405194 3.562429 5.051310 5.331002 19 C 5.812140 3.584104 2.341496 4.868411 5.123605 20 C 5.119555 4.061591 1.350569 3.804921 4.062283 21 C 2.868917 4.864732 3.252307 2.400296 3.206104 22 C 1.742603 5.003350 4.667258 2.913138 3.869775 23 C 1.714631 5.986708 7.055807 4.523122 5.441059 24 C 2.542986 6.107560 6.634244 4.952254 5.916328 25 C 3.989636 7.097983 7.672112 6.408797 7.374690 26 C 4.706477 8.060520 9.018476 7.374279 8.331494 27 C 6.081682 9.112404 10.053085 8.708662 9.671043 28 C 6.767404 9.314153 9.923394 9.180166 10.146018 29 C 6.299619 8.505553 8.723582 8.433633 9.385953 30 C 4.982917 7.369362 7.515857 7.048554 7.999971 31 C 8.198466 10.559695 11.175940 10.608400 11.573836 32 H 7.360605 6.779830 5.439322 4.591876 3.648234 33 H 7.421575 7.285933 2.759454 4.939699 4.600833 34 H 3.022065 2.592191 4.483354 2.429867 2.781088 35 H 6.231314 2.672180 4.491618 6.023299 6.351359 36 H 3.734838 5.608788 3.039397 3.327279 4.057637 37 H 2.446451 6.583756 8.092465 5.294197 6.157735 38 H 4.433837 8.163520 9.370958 7.229287 8.159262 39 H 6.779070 9.924328 11.073647 9.500587 10.453146 40 H 7.123299 8.915017 8.851161 9.049924 9.981609 41 H 4.918783 6.874086 6.579026 6.601324 7.521255 42 H 5.275750 6.505566 2.260657 3.352522 3.523881 43 H 4.702993 6.973795 3.833538 2.599851 2.704555 6 7 8 9 10 6 N 0.000000 7 N 2.252311 0.000000 8 N 2.186807 1.354668 0.000000 9 N 8.184109 6.621721 6.151240 0.000000 10 N 15.681140 14.238670 13.681874 7.618393 0.000000 11 C 1.354677 1.321081 2.090537 7.813720 15.413232 12 C 1.322467 2.200077 1.340690 7.195942 14.604156 13 C 3.609881 2.432702 1.452894 4.911383 12.369155 14 C 4.481146 2.871820 2.438677 3.779777 11.382601 15 C 4.926727 3.738711 3.287646 3.586607 10.941843 16 C 5.550114 4.224206 4.206890 3.991231 11.060294 17 C 6.150482 5.186696 5.149482 4.761781 11.237119 18 C 6.428484 5.862152 5.524174 5.009277 11.058945 19 C 5.680455 5.366188 4.757048 4.977174 11.295693 20 C 4.769367 4.270371 3.539579 4.481102 11.391490 21 C 5.780537 4.333617 3.761856 2.408443 9.953794 22 C 7.085788 5.394742 5.047688 1.301467 8.877383 23 C 9.194193 7.255914 7.183799 2.306865 7.768657 24 C 9.301894 7.567629 7.257867 1.376944 6.866000 25 C 10.628923 8.981064 8.587017 2.459194 5.390256 26 C 11.807167 10.040019 9.744833 3.736942 4.831834 27 C 13.040873 11.342273 10.981982 4.876444 3.509251 28 C 13.214933 11.691961 11.193977 5.074488 2.595237 29 C 12.181811 10.805304 10.209619 4.228921 3.510462 30 C 10.855479 9.431917 8.869729 2.845392 4.833229 31 C 14.573417 13.098177 12.564637 6.476475 1.159791 32 H 2.150476 2.100290 3.131220 8.565063 16.164000 33 H 2.150119 3.228136 2.129111 7.343435 14.526598 34 H 5.853184 4.201940 4.460176 4.101999 11.176951 35 H 7.467759 6.944364 6.606687 5.430350 10.758707 36 H 6.030858 4.880479 4.037370 2.570304 9.725827 37 H 10.054607 8.034037 8.076841 3.349663 7.731530 38 H 11.850384 9.953025 9.787401 4.090929 5.633239 39 H 13.950846 12.179312 11.880609 5.838993 3.490920 40 H 12.497832 11.280315 10.589009 4.861910 3.493138 41 H 10.078886 8.807521 8.150690 2.478412 5.649737 42 H 3.933202 3.307506 2.068397 4.962403 12.159588 43 H 4.154971 2.793127 2.085036 5.130907 12.479442 11 12 13 14 15 11 C 0.000000 12 C 2.092157 0.000000 13 C 3.480992 2.537418 0.000000 14 C 4.057257 3.614923 1.517758 0.000000 15 C 4.662036 4.124704 2.691158 1.570679 0.000000 16 C 5.049726 5.043663 3.894452 2.590593 1.479808 17 C 5.782899 5.747698 4.992593 3.828016 2.451824 18 C 6.360048 5.892246 5.311074 4.373046 2.813283 19 C 5.837637 4.978890 4.516244 3.893483 2.433464 20 C 4.888985 3.912961 3.184984 2.686306 1.470031 21 C 5.479272 4.794447 2.598789 1.469544 1.584041 22 C 6.612159 6.178162 3.885782 2.621240 2.680525 23 C 8.507217 8.408629 6.088445 4.794679 4.887632 24 C 8.798053 8.382203 6.045990 4.836343 4.719512 25 C 10.197213 9.653540 7.328653 6.190765 5.947826 26 C 11.284956 10.870370 8.493539 7.334540 7.187504 27 C 12.576113 12.063397 9.702500 8.585476 8.354957 28 C 12.883691 12.173577 9.895979 8.853020 8.476624 29 C 11.951611 11.107654 8.922994 7.939295 7.462596 30 C 10.587676 9.804378 7.595645 6.570102 6.132402 31 C 14.279846 13.510319 11.257074 10.248054 9.831833 32 H 1.080203 3.136216 4.463174 4.873811 5.430834 33 H 3.150208 1.079563 2.876743 4.063651 4.431588 34 H 5.116970 5.456706 4.160558 2.759515 2.219742 35 H 7.420944 6.943024 6.348357 5.372666 3.805407 36 H 5.952782 4.892971 2.757001 2.178427 2.211832 37 H 9.280725 9.332504 7.031587 5.735937 5.864777 38 H 11.217752 10.982136 8.579946 7.388734 7.383725 39 H 13.428851 12.998988 10.608303 9.477519 9.304172 40 H 12.375966 11.388694 9.316631 8.419490 7.843537 41 H 9.910714 8.999271 6.899753 5.948131 5.403724 42 H 4.145440 2.666267 1.086398 2.176399 2.905374 43 H 3.904062 3.175184 1.093001 2.120648 3.560885 16 17 18 19 20 16 C 0.000000 17 C 1.346399 0.000000 18 C 2.412866 1.449183 0.000000 19 C 2.772652 2.381074 1.350117 0.000000 20 C 2.440518 2.730527 2.350616 1.335754 0.000000 21 C 2.639621 3.732606 4.054876 3.638277 2.644950 22 C 3.100792 4.135016 4.640609 4.577976 3.861021 23 C 4.748698 5.590525 6.309146 6.614981 6.126471 24 C 4.819382 5.536473 5.946545 6.131897 5.729608 25 C 6.056232 6.587416 6.803087 7.013394 6.773087 26 C 7.171205 7.702800 8.028388 8.334804 8.100374 27 C 8.360130 8.779915 8.969963 9.279112 9.146549 28 C 8.592657 8.894440 8.856547 9.087303 9.061533 29 C 7.696516 7.957776 7.771004 7.899480 7.904179 30 C 6.388132 6.754297 6.668153 6.772963 6.672994 31 C 9.949462 10.175003 10.051484 10.286388 10.334558 32 H 5.578523 6.238055 6.942844 6.575195 5.731860 33 H 5.522846 6.137585 6.035509 4.945745 3.930648 34 H 1.082034 2.111734 3.398041 3.854520 3.429475 35 H 3.307181 2.186106 1.088457 2.159849 3.326936 36 H 3.478968 4.385709 4.370502 3.695245 2.711685 37 H 5.577219 6.363925 7.170090 7.581709 7.136649 38 H 7.269916 7.892073 8.398962 8.757988 8.443318 39 H 9.244525 9.674245 9.935518 10.295054 10.154415 40 H 8.157019 8.315353 7.941910 7.995226 8.094749 41 H 5.797115 6.124355 5.883606 5.863573 5.783254 42 H 4.304751 5.247014 5.269374 4.266086 2.962120 43 H 4.680922 5.880304 6.294737 5.549956 4.219307 21 22 23 24 25 21 C 0.000000 22 C 1.477153 0.000000 23 C 3.889247 2.423874 0.000000 24 C 3.612192 2.217250 1.367359 0.000000 25 C 4.863771 3.588605 2.539929 1.475897 0.000000 26 C 6.093498 4.721501 3.029759 2.508580 1.400429 27 C 7.278759 5.973955 4.411035 3.779783 2.421912 28 C 7.450193 6.309385 5.210516 4.270783 2.795019 29 C 6.490100 5.520763 4.950567 3.765075 2.421810 30 C 5.130571 4.135888 3.768300 2.485931 1.399889 31 C 8.828369 7.727490 6.621906 5.706215 4.230465 32 H 6.304978 7.325805 9.050346 9.461558 10.889503 33 H 5.010986 6.462672 8.797745 8.609916 9.786132 34 H 2.962561 3.079888 4.316028 4.690131 6.019474 35 H 4.885547 5.277279 6.696162 6.245339 6.910342 36 H 1.085143 2.128392 4.478822 3.909789 4.946458 37 H 4.932025 3.482960 1.080076 2.210874 2.943504 38 H 6.288636 4.841015 2.738709 2.738052 2.162304 39 H 8.220193 6.865898 5.072835 4.653786 3.404691 40 H 6.950836 6.156491 5.889947 4.632648 3.404650 41 H 4.480491 3.741656 4.033838 2.677736 2.146991 42 H 2.758367 4.154021 6.488013 6.216882 7.367295 43 H 3.076807 4.111411 6.090097 6.144420 7.430024 26 27 28 29 30 26 C 0.000000 27 C 1.385499 0.000000 28 C 2.408199 1.399635 0.000000 29 C 2.787589 2.425000 1.399015 0.000000 30 C 2.412719 2.787793 2.408279 1.386057 0.000000 31 C 3.720289 2.454083 1.435446 2.454699 3.721193 32 H 11.919405 13.236851 13.612950 12.730812 11.357092 33 H 11.056845 12.181273 12.176330 11.041213 9.793345 34 H 6.990205 8.252131 8.658390 7.906234 6.579157 35 H 8.089137 8.909329 8.703443 7.627695 6.657604 36 H 6.250219 7.318806 7.318972 6.247430 4.960203 37 H 2.923917 4.254136 5.283864 5.303702 4.304034 38 H 1.084356 2.131403 3.384877 3.871783 3.401476 39 H 2.147077 1.083965 2.156788 3.406799 3.871741 40 H 3.871656 3.406926 2.156191 1.084074 2.147689 41 H 3.391951 3.871096 3.392890 2.145206 1.083341 42 H 8.609923 9.730033 9.774249 8.704884 7.438323 43 H 8.498985 9.723594 10.003634 9.119374 7.804344 31 32 33 34 35 31 C 0.000000 32 H 15.022051 0.000000 33 H 13.465092 4.165620 0.000000 34 H 10.046581 5.512334 6.079455 0.000000 35 H 9.808549 7.970396 7.032354 4.190594 0.000000 36 H 8.636684 6.876037 4.876320 3.972007 5.134097 37 H 6.623875 9.745226 9.775798 5.018198 7.497419 38 H 4.583469 11.782917 11.262614 6.929023 8.530606 39 H 2.674934 14.052408 13.153512 9.056115 9.862320 40 H 2.676019 13.196844 11.228009 8.489755 7.721696 41 H 4.597153 10.724806 8.921476 6.142232 5.904342 42 H 11.081882 5.194617 2.573165 4.781402 6.252551 43 H 11.366402 4.810914 3.530135 4.758666 7.315555 36 37 38 39 40 36 H 0.000000 37 H 5.551283 0.000000 38 H 6.588948 2.281077 0.000000 39 H 8.308915 4.708386 2.454778 0.000000 40 H 6.577788 6.321355 4.955820 4.301701 0.000000 41 H 4.180420 4.774907 4.295211 4.955047 2.476678 42 H 2.493513 7.494849 8.824137 10.685856 8.982477 43 H 3.218091 6.969065 8.504722 10.575893 9.575031 41 42 43 41 H 0.000000 42 H 6.643270 0.000000 43 H 7.204079 1.776959 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3249936 0.0642615 0.0618947 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.0097447470 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2862.9756236419 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ 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-94797.chk" B after Tr= 0.000001 0.000002 -0.000001 Rot= 1.000000 -0.000000 0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36561243. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 361. Iteration 1 A*A^-1 deviation from orthogonality is 3.77D-15 for 1876 1314. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 361. Iteration 1 A^-1*A deviation from orthogonality is 2.14D-15 for 2500 1753. Error on total polarization charges = 0.00838 SCF Done: E(RwB97XD) = -1754.31092692 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 0.000001545 -0.000000247 0.000000067 2 9 -0.000000193 -0.000002454 -0.000000201 3 9 -0.000001421 0.000001069 0.000000014 4 8 0.000001420 0.000000491 0.000000141 5 1 0.000001642 0.000000652 0.000000186 6 7 0.000000374 0.000001787 0.000000160 7 7 0.000001248 0.000001289 0.000000199 8 7 0.000000552 0.000001712 0.000000122 9 7 0.000000092 -0.000000002 0.000000076 10 7 -0.000001558 -0.000001425 -0.000000198 11 6 0.000001211 0.000001380 0.000000143 12 6 -0.000000134 0.000002141 0.000000091 13 6 0.000000395 0.000001778 0.000000147 14 6 0.000000682 0.000001052 0.000000118 15 6 -0.000000351 -0.000000033 0.000000013 16 6 0.000000127 -0.000000845 -0.000000056 17 6 -0.000000412 -0.000001575 -0.000000129 18 6 -0.000001532 -0.000001376 -0.000000227 19 6 -0.000001714 -0.000000524 -0.000000168 20 6 -0.000001049 0.000000232 -0.000000077 21 6 -0.000000039 0.000000644 0.000000069 22 6 0.000000508 0.000000098 0.000000007 23 6 0.000001333 -0.000000679 0.000000078 24 6 0.000000509 -0.000000442 0.000000014 25 6 0.000000039 -0.000000657 -0.000000056 26 6 0.000000520 -0.000000987 -0.000000023 27 6 0.000000099 -0.000001258 -0.000000098 28 6 -0.000000779 -0.000001040 -0.000000125 29 6 -0.000001235 -0.000000696 -0.000000194 30 6 -0.000000872 -0.000000504 -0.000000104 31 6 -0.000001346 -0.000001189 -0.000000101 32 1 0.000001641 0.000001056 0.000000207 33 1 -0.000000683 0.000002421 0.000000095 34 1 0.000000851 -0.000001042 -0.000000007 35 1 -0.000001933 -0.000001939 -0.000000282 36 1 -0.000000537 0.000001093 0.000000003 37 1 0.000001921 -0.000001030 0.000000081 38 1 0.000001279 -0.000001039 0.000000016 39 1 0.000000522 -0.000001408 -0.000000054 40 1 -0.000002034 -0.000000618 -0.000000176 41 1 -0.000001285 -0.000000290 -0.000000091 42 1 -0.000000294 0.000002098 0.000000106 43 1 0.000000895 0.000002309 0.000000214 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002454 RMS 0.000000961 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 0.000000089 Search for a local minimum. Step number 229 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 229 DE= 4.55D-12 DEPred=-1.37D-11 R=-3.31D-01 Trust test=-3.31D-01 RLast= 2.71D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 -1 -1 0 -1 -1 -1 -1 -1 0 -1 -1 0 -1 0 0 0 ITU= -1 0 -1 0 0 -1 -1 0 0 0 -1 0 -1 0 -1 -1 0 0 0 -1 ITU= -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 -1 0 -1 -1 0 0 -1 0 0 0 -1 -1 -1 0 -1 -1 0 ITU= 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 Eigenvalues --- 0.00221 0.00268 0.00364 0.00982 0.01164 Eigenvalues --- 0.01276 0.01558 0.01590 0.01688 0.01818 Eigenvalues --- 0.01867 0.01975 0.01990 0.02057 0.02102 Eigenvalues --- 0.02117 0.02144 0.02158 0.02165 0.02198 Eigenvalues --- 0.02212 0.02226 0.02257 0.02274 0.02391 Eigenvalues --- 0.02466 0.02530 0.02553 0.02601 0.02808 Eigenvalues --- 0.03241 0.03550 0.05079 0.05411 0.05500 Eigenvalues --- 0.05827 0.06322 0.06630 0.07126 0.07309 Eigenvalues --- 0.07927 0.08263 0.09242 0.10426 0.12347 Eigenvalues --- 0.13162 0.15153 0.15855 0.15914 0.15969 Eigenvalues --- 0.15994 0.16002 0.16010 0.16038 0.16131 Eigenvalues --- 0.16734 0.17801 0.19288 0.20636 0.20838 Eigenvalues --- 0.22017 0.22683 0.22863 0.22987 0.23846 Eigenvalues --- 0.24036 0.24290 0.24661 0.24779 0.25018 Eigenvalues --- 0.25125 0.25535 0.25858 0.26033 0.28261 Eigenvalues --- 0.29539 0.30095 0.30459 0.30981 0.32474 Eigenvalues --- 0.33237 0.34041 0.34414 0.34843 0.35014 Eigenvalues --- 0.35158 0.35204 0.35291 0.35391 0.35418 Eigenvalues --- 0.35447 0.35474 0.35625 0.35705 0.35792 Eigenvalues --- 0.36005 0.36223 0.36906 0.40672 0.42211 Eigenvalues --- 0.42425 0.42616 0.44231 0.45842 0.46643 Eigenvalues --- 0.46832 0.47933 0.48364 0.49100 0.50498 Eigenvalues --- 0.51287 0.51421 0.52036 0.52742 0.53523 Eigenvalues --- 0.55032 0.56215 0.56862 0.58200 0.61259 Eigenvalues --- 0.64732 0.68179 1.28582 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 229 228 227 226 225 224 223 222 221 220 RFO step: Lambda=-2.37620758D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.36193 0.63807 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000669 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29304 -0.00000 0.00000 -0.00000 -0.00000 3.29304 R2 3.24018 0.00000 -0.00000 -0.00000 -0.00000 3.24018 R3 2.53678 0.00000 -0.00000 0.00000 -0.00000 2.53678 R4 2.55221 -0.00000 -0.00000 -0.00000 -0.00000 2.55221 R5 1.84800 -0.00000 -0.00000 -0.00000 -0.00000 1.84800 R6 2.60080 0.00000 0.00000 0.00000 0.00000 2.60080 R7 2.55997 -0.00000 0.00000 -0.00000 0.00000 2.55997 R8 2.49910 -0.00000 0.00000 -0.00000 0.00000 2.49910 R9 2.55995 -0.00000 -0.00000 -0.00000 -0.00000 2.55995 R10 2.49648 0.00000 -0.00000 0.00000 0.00000 2.49648 R11 2.53354 0.00000 -0.00000 0.00000 -0.00000 2.53354 R12 2.74557 0.00000 0.00000 0.00000 0.00000 2.74557 R13 2.45942 -0.00000 0.00000 0.00000 0.00000 2.45942 R14 2.60205 -0.00000 -0.00000 0.00000 0.00000 2.60205 R15 2.19169 -0.00000 -0.00000 0.00000 0.00000 2.19169 R16 2.04129 -0.00000 0.00000 -0.00000 -0.00000 2.04129 R17 2.04008 -0.00000 0.00000 -0.00000 -0.00000 2.04008 R18 2.86815 0.00000 -0.00000 0.00000 -0.00000 2.86815 R19 2.05300 0.00000 0.00000 -0.00000 0.00000 2.05300 R20 2.06547 -0.00000 -0.00000 -0.00000 -0.00000 2.06547 R21 2.96815 -0.00000 -0.00000 -0.00000 -0.00000 2.96815 R22 2.77704 -0.00000 0.00000 0.00000 0.00000 2.77704 R23 2.79643 -0.00000 0.00000 -0.00000 0.00000 2.79643 R24 2.77796 -0.00000 0.00000 -0.00000 0.00000 2.77796 R25 2.99340 0.00000 -0.00000 0.00000 0.00000 2.99340 R26 2.54433 -0.00000 -0.00000 -0.00000 -0.00000 2.54433 R27 2.04475 0.00000 0.00000 -0.00000 0.00000 2.04475 R28 2.73856 -0.00000 0.00000 0.00000 0.00000 2.73856 R29 2.55135 0.00000 -0.00000 0.00000 -0.00000 2.55135 R30 2.05689 0.00000 -0.00000 0.00000 0.00000 2.05689 R31 2.52421 0.00000 -0.00000 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0.02182 -0.00000 -0.00000 -0.00000 -0.00000 0.02182 D91 0.00885 0.00000 -0.00000 -0.00000 -0.00000 0.00885 D92 -3.12023 -0.00000 -0.00000 0.00000 -0.00000 -3.12023 D93 3.13425 0.00000 0.00000 0.00000 0.00000 3.13425 D94 -0.00632 0.00000 0.00000 0.00000 0.00000 -0.00632 D95 -0.00689 0.00000 0.00000 0.00000 0.00000 -0.00689 D96 3.13573 -0.00000 0.00000 0.00000 0.00000 3.13573 D97 -0.00478 -0.00000 -0.00000 -0.00000 -0.00000 -0.00478 D98 -3.14010 -0.00000 -0.00000 0.00000 -0.00000 -3.14010 D99 3.12451 -0.00000 0.00000 -0.00000 0.00000 3.12451 D100 -0.01082 0.00000 0.00000 -0.00000 0.00000 -0.01082 D101 -0.00135 0.00000 0.00000 0.00000 0.00000 -0.00135 D102 -3.13954 0.00000 -0.00000 0.00000 0.00000 -3.13954 D103 3.13399 0.00000 0.00000 -0.00000 0.00000 3.13399 D104 -0.00420 0.00000 0.00000 -0.00000 0.00000 -0.00420 D105 0.00328 0.00000 -0.00000 -0.00000 -0.00000 0.00328 D106 -3.14003 0.00000 -0.00000 -0.00000 -0.00000 -3.14003 D107 3.14146 -0.00000 0.00000 -0.00000 0.00000 3.14146 D108 -0.00185 0.00000 0.00000 -0.00000 -0.00000 -0.00185 D109 0.00090 -0.00000 -0.00000 -0.00000 -0.00000 0.00090 D110 3.14146 0.00000 -0.00000 0.00000 -0.00000 3.14146 D111 -3.13897 -0.00000 -0.00000 -0.00000 -0.00000 -3.13897 D112 0.00159 0.00000 -0.00000 0.00000 -0.00000 0.00159 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000030 0.000006 NO RMS Displacement 0.000007 0.000004 NO Predicted change in Energy=-1.393666D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.698697 5.255586 7.297050 2 9 0 -1.098355 8.020924 3.889343 3 9 0 3.916409 9.708264 4.006321 4 8 0 3.114782 5.639108 4.848429 5 1 0 3.293404 5.419490 3.912382 6 7 0 5.245551 7.458524 0.932328 7 7 0 4.379133 6.034007 2.446586 8 7 0 4.970311 7.082073 3.068833 9 7 0 2.057565 7.509873 8.469818 10 7 0 -0.507800 9.397723 15.390427 11 6 0 4.568093 6.309411 1.168423 12 6 0 5.475832 7.918175 2.150774 13 6 0 4.955350 7.170342 4.518966 14 6 0 3.553398 6.928319 5.047686 15 6 0 2.441498 8.032681 4.942349 16 6 0 1.081362 7.560711 4.600140 17 6 0 0.136006 8.437717 4.212902 18 6 0 0.376403 9.857432 4.376463 19 6 0 1.664987 10.258648 4.339152 20 6 0 2.680482 9.398548 4.454202 21 6 0 3.101113 7.551012 6.299585 22 6 0 2.320498 6.882243 7.360420 23 6 0 1.044269 5.475790 8.866506 24 6 0 1.333900 6.725473 9.339876 25 6 0 0.939469 7.282814 10.648336 26 6 0 0.403419 6.470789 11.655543 27 6 0 0.027343 7.009768 12.875247 28 6 0 0.189703 8.380499 13.107009 29 6 0 0.730801 9.201260 12.111615 30 6 0 1.101335 8.651358 10.894460 31 6 0 -0.196044 8.943304 14.369924 32 1 0 4.204361 5.657445 0.387733 33 1 0 5.989681 8.831448 2.410286 34 1 0 0.851254 6.506432 4.679783 35 1 0 -0.454194 10.488495 4.687277 36 1 0 3.741264 8.326358 6.707728 37 1 0 0.481697 4.685445 9.341303 38 1 0 0.286223 5.404471 11.497248 39 1 0 -0.385500 6.374023 13.650081 40 1 0 0.857147 10.262477 12.293472 41 1 0 1.520912 9.280582 10.118793 42 1 0 5.341400 8.145021 4.803970 43 1 0 5.601839 6.391936 4.932232 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.204139 0.000000 3 F 5.964351 5.292321 0.000000 4 O 2.854492 4.933905 4.231995 0.000000 5 H 3.745121 5.104462 4.334806 0.977917 0.000000 6 N 7.612016 7.021779 4.034523 4.815216 4.104785 7 N 5.596219 6.002688 4.018339 2.742878 1.924837 8 N 5.649542 6.195433 2.981018 2.948237 2.507544 9 N 2.566316 5.585854 5.311406 4.210930 5.164032 10 N 9.355677 11.598244 12.217526 11.763673 12.728747 11 C 6.848653 6.514700 4.475551 4.012962 3.153744 12 C 6.916666 6.800964 3.013183 4.248064 3.756285 13 C 4.689331 6.145507 2.789848 2.416798 2.489074 14 C 3.361188 4.916741 2.990704 1.376282 1.906063 15 C 3.715996 3.693172 2.420555 2.488238 2.935191 16 C 3.601115 2.338417 3.605842 2.808737 3.154515 17 C 4.698928 1.342406 3.993546 4.136329 4.378260 18 C 5.608500 2.405194 3.562429 5.051310 5.331003 19 C 5.812136 3.584103 2.341496 4.868411 5.123605 20 C 5.119552 4.061591 1.350569 3.804921 4.062283 21 C 2.868917 4.864732 3.252307 2.400296 3.206104 22 C 1.742603 5.003351 4.667259 2.913137 3.869775 23 C 1.714631 5.986710 7.055808 4.523122 5.441059 24 C 2.542986 6.107566 6.634245 4.952254 5.916328 25 C 3.989636 7.097994 7.672115 6.408796 7.374690 26 C 4.706477 8.060528 9.018478 7.374278 8.331493 27 C 6.081682 9.112414 10.053087 8.708662 9.671043 28 C 6.767405 9.314169 9.923397 9.180166 10.146018 29 C 6.299619 8.505572 8.723585 8.433632 9.385954 30 C 4.982917 7.369379 7.515860 7.048554 7.999972 31 C 8.198466 10.559712 11.175943 10.608399 11.573836 32 H 7.360604 6.779830 5.439322 4.591876 3.648234 33 H 7.421576 7.285933 2.759455 4.939699 4.600833 34 H 3.022063 2.592191 4.483353 2.429867 2.781087 35 H 6.231307 2.672181 4.491618 6.023298 6.351359 36 H 3.734838 5.608788 3.039398 3.327279 4.057637 37 H 2.446451 6.583756 8.092465 5.294197 6.157735 38 H 4.433837 8.163522 9.370959 7.229287 8.159262 39 H 6.779070 9.924336 11.073649 9.500587 10.453145 40 H 7.123299 8.915040 8.851165 9.049924 9.981610 41 H 4.918783 6.874107 6.579030 6.601325 7.521256 42 H 5.275752 6.505566 2.260658 3.352522 3.523881 43 H 4.702996 6.973795 3.833538 2.599851 2.704555 6 7 8 9 10 6 N 0.000000 7 N 2.252311 0.000000 8 N 2.186807 1.354668 0.000000 9 N 8.184110 6.621720 6.151239 0.000000 10 N 15.681141 14.238670 13.681872 7.618393 0.000000 11 C 1.354677 1.321081 2.090537 7.813721 15.413234 12 C 1.322467 2.200077 1.340690 7.195942 14.604155 13 C 3.609881 2.432702 1.452894 4.911382 12.369151 14 C 4.481146 2.871820 2.438677 3.779776 11.382600 15 C 4.926727 3.738711 3.287646 3.586610 10.941848 16 C 5.550113 4.224205 4.206890 3.991236 11.060305 17 C 6.150482 5.186696 5.149482 4.761787 11.237133 18 C 6.428486 5.862154 5.524175 5.009281 11.058958 19 C 5.680457 5.366189 4.757049 4.977176 11.295702 20 C 4.769368 4.270371 3.539579 4.481104 11.391496 21 C 5.780538 4.333617 3.761856 2.408443 9.953794 22 C 7.085788 5.394742 5.047689 1.301468 8.877383 23 C 9.194193 7.255914 7.183799 2.306865 7.768657 24 C 9.301894 7.567629 7.257867 1.376944 6.866000 25 C 10.628924 8.981064 8.587016 2.459194 5.390256 26 C 11.807168 10.040018 9.744833 3.736942 4.831834 27 C 13.040873 11.342272 10.981981 4.876444 3.509251 28 C 13.214934 11.691961 11.193976 5.074488 2.595237 29 C 12.181812 10.805304 10.209618 4.228921 3.510462 30 C 10.855480 9.431917 8.869728 2.845391 4.833229 31 C 14.573418 13.098177 12.564635 6.476475 1.159791 32 H 2.150476 2.100290 3.131220 8.565064 16.164002 33 H 2.150119 3.228136 2.129111 7.343435 14.526597 34 H 5.853183 4.201938 4.460175 4.102006 11.176963 35 H 7.467762 6.944365 6.606688 5.430354 10.758722 36 H 6.030859 4.880479 4.037370 2.570302 9.725824 37 H 10.054608 8.034037 8.076841 3.349663 7.731531 38 H 11.850384 9.953025 9.787401 4.090929 5.633239 39 H 13.950847 12.179312 11.880609 5.838993 3.490920 40 H 12.497833 11.280315 10.589007 4.861909 3.493138 41 H 10.078887 8.807521 8.150689 2.478411 5.649737 42 H 3.933202 3.307506 2.068397 4.962401 12.159584 43 H 4.154971 2.793127 2.085036 5.130904 12.479434 11 12 13 14 15 11 C 0.000000 12 C 2.092157 0.000000 13 C 3.480992 2.537418 0.000000 14 C 4.057257 3.614923 1.517758 0.000000 15 C 4.662036 4.124704 2.691158 1.570679 0.000000 16 C 5.049725 5.043663 3.894452 2.590594 1.479809 17 C 5.782900 5.747698 4.992593 3.828016 2.451824 18 C 6.360050 5.892248 5.311075 4.373046 2.813283 19 C 5.837639 4.978891 4.516244 3.893483 2.433463 20 C 4.888986 3.912961 3.184984 2.686305 1.470031 21 C 5.479272 4.794448 2.598790 1.469544 1.584041 22 C 6.612159 6.178163 3.885782 2.621241 2.680525 23 C 8.507217 8.408629 6.088445 4.794680 4.887632 24 C 8.798054 8.382203 6.045989 4.836343 4.719514 25 C 10.197214 9.653539 7.328651 6.190765 5.947830 26 C 11.284956 10.870369 8.493538 7.334540 7.187507 27 C 12.576113 12.063397 9.702498 8.585476 8.354960 28 C 12.883692 12.173577 9.895976 8.853019 8.476628 29 C 11.951612 11.107654 8.922990 7.939295 7.462602 30 C 10.587678 9.804378 7.595641 6.570102 6.132408 31 C 14.279846 13.510318 11.257070 10.248053 9.831838 32 H 1.080203 3.136216 4.463174 4.873811 5.430834 33 H 3.150208 1.079563 2.876743 4.063651 4.431588 34 H 5.116968 5.456704 4.160558 2.759515 2.219743 35 H 7.420946 6.943025 6.348357 5.372666 3.805406 36 H 5.952782 4.892971 2.757001 2.178427 2.211832 37 H 9.280726 9.332504 7.031587 5.735937 5.864777 38 H 11.217752 10.982136 8.579945 7.388734 7.383726 39 H 13.428851 12.998987 10.608302 9.477519 9.304175 40 H 12.375967 11.388693 9.316626 8.419489 7.843543 41 H 9.910715 8.999270 6.899749 5.948131 5.403731 42 H 4.145440 2.666267 1.086398 2.176399 2.905374 43 H 3.904062 3.175184 1.093001 2.120648 3.560885 16 17 18 19 20 16 C 0.000000 17 C 1.346399 0.000000 18 C 2.412866 1.449184 0.000000 19 C 2.772652 2.381074 1.350116 0.000000 20 C 2.440518 2.730527 2.350616 1.335754 0.000000 21 C 2.639622 3.732606 4.054875 3.638275 2.644950 22 C 3.100794 4.135017 4.640609 4.577976 3.861021 23 C 4.748700 5.590526 6.309145 6.614979 6.126471 24 C 4.819387 5.536478 5.946548 6.131899 5.729610 25 C 6.056239 6.587424 6.803094 7.013399 6.773090 26 C 7.171210 7.702806 8.028392 8.334807 8.100377 27 C 8.360137 8.779924 8.969970 9.279117 9.146552 28 C 8.592667 8.894453 8.856558 9.087310 9.061538 29 C 7.696528 7.957791 7.771019 7.899490 7.904186 30 C 6.388143 6.754311 6.668165 6.772972 6.673000 31 C 9.949473 10.175017 10.051497 10.286396 10.334563 32 H 5.578522 6.238056 6.942846 6.575196 5.731861 33 H 5.522846 6.137586 6.035511 4.945747 3.930648 34 H 1.082034 2.111734 3.398042 3.854519 3.429475 35 H 3.307181 2.186106 1.088457 2.159849 3.326936 36 H 3.478968 4.385709 4.370500 3.695243 2.711684 37 H 5.577220 6.363925 7.170088 7.581707 7.136649 38 H 7.269919 7.892074 8.398962 8.757988 8.443319 39 H 9.244531 9.674252 9.935523 10.295057 10.154417 40 H 8.157032 8.315371 7.941927 7.995238 8.094757 41 H 5.797128 6.124372 5.883622 5.863583 5.783261 42 H 4.304751 5.247014 5.269374 4.266086 2.962120 43 H 4.680922 5.880304 6.294737 5.549956 4.219307 21 22 23 24 25 21 C 0.000000 22 C 1.477153 0.000000 23 C 3.889247 2.423874 0.000000 24 C 3.612192 2.217250 1.367359 0.000000 25 C 4.863771 3.588606 2.539929 1.475897 0.000000 26 C 6.093498 4.721501 3.029759 2.508580 1.400429 27 C 7.278759 5.973955 4.411035 3.779783 2.421912 28 C 7.450193 6.309385 5.210517 4.270783 2.795019 29 C 6.490099 5.520763 4.950568 3.765075 2.421810 30 C 5.130570 4.135887 3.768300 2.485931 1.399889 31 C 8.828369 7.727490 6.621906 5.706215 4.230465 32 H 6.304978 7.325806 9.050346 9.461558 10.889504 33 H 5.010987 6.462672 8.797745 8.609916 9.786132 34 H 2.962562 3.079891 4.316031 4.690138 6.019483 35 H 4.885545 5.277278 6.696160 6.245342 6.910348 36 H 1.085143 2.128392 4.478822 3.909788 4.946456 37 H 4.932025 3.482960 1.080076 2.210874 2.943504 38 H 6.288636 4.841016 2.738708 2.738052 2.162304 39 H 8.220193 6.865898 5.072835 4.653786 3.404691 40 H 6.950835 6.156491 5.889947 4.632647 3.404650 41 H 4.480490 3.741656 4.033839 2.677736 2.146991 42 H 2.758368 4.154021 6.488014 6.216881 7.367293 43 H 3.076807 4.111410 6.090097 6.144418 7.430020 26 27 28 29 30 26 C 0.000000 27 C 1.385499 0.000000 28 C 2.408199 1.399635 0.000000 29 C 2.787589 2.425000 1.399015 0.000000 30 C 2.412719 2.787793 2.408279 1.386057 0.000000 31 C 3.720289 2.454083 1.435446 2.454699 3.721193 32 H 11.919405 13.236852 13.612952 12.730814 11.357094 33 H 11.056845 12.181272 12.176328 11.041212 9.793343 34 H 6.990212 8.252140 8.658401 7.906247 6.579169 35 H 8.089141 8.909336 8.703455 7.627711 6.657618 36 H 6.250218 7.318805 7.318969 6.247426 4.960199 37 H 2.923916 4.254136 5.283865 5.303703 4.304034 38 H 1.084356 2.131403 3.384877 3.871783 3.401476 39 H 2.147077 1.083965 2.156788 3.406799 3.871741 40 H 3.871656 3.406926 2.156191 1.084074 2.147689 41 H 3.391951 3.871096 3.392890 2.145206 1.083341 42 H 8.609922 9.730031 9.774245 8.704879 7.438319 43 H 8.498982 9.723590 10.003627 9.119366 7.804337 31 32 33 34 35 31 C 0.000000 32 H 15.022053 0.000000 33 H 13.465090 4.165620 0.000000 34 H 10.046592 5.512331 6.079454 0.000000 35 H 9.808563 7.970399 7.032356 4.190594 0.000000 36 H 8.636682 6.876037 4.876320 3.972009 5.134095 37 H 6.623875 9.745226 9.775798 5.018200 7.497416 38 H 4.583469 11.782916 11.262615 6.929027 8.530605 39 H 2.674934 14.052408 13.153512 9.056122 9.862325 40 H 2.676019 13.196847 11.228006 8.489769 7.721717 41 H 4.597153 10.724809 8.921474 6.142246 5.904360 42 H 11.081877 5.194617 2.573165 4.781402 6.252551 43 H 11.366395 4.810914 3.530135 4.758666 7.315554 36 37 38 39 40 36 H 0.000000 37 H 5.551283 0.000000 38 H 6.588948 2.281076 0.000000 39 H 8.308915 4.708385 2.454778 0.000000 40 H 6.577783 6.321356 4.955820 4.301701 0.000000 41 H 4.180415 4.774908 4.295211 4.955047 2.476678 42 H 2.493513 7.494849 8.824137 10.685855 8.982471 43 H 3.218091 6.969065 8.504722 10.575889 9.575022 41 42 43 41 H 0.000000 42 H 6.643264 0.000000 43 H 7.204071 1.776959 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3249933 0.0642615 0.0618947 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.0095511579 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2862.9754300570 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ 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-94797.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= 36561243. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1807. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 1876 1807. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 1807. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 3338 1234. Error on total polarization charges = 0.00838 SCF Done: E(RwB97XD) = -1754.31092692 A.U. after 2 cycles NFock= 2 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 0.000001641 -0.000000286 0.000000100 2 9 -0.000000226 -0.000002448 -0.000000170 3 9 -0.000001359 0.000001081 -0.000000023 4 8 0.000001424 0.000000526 0.000000160 5 1 0.000001637 0.000000640 0.000000154 6 7 0.000000285 0.000001825 0.000000177 7 7 0.000001271 0.000001254 0.000000174 8 7 0.000000561 0.000001735 0.000000161 9 7 0.000000002 0.000000006 0.000000018 10 7 -0.000001609 -0.000001436 -0.000000297 11 6 0.000001141 0.000001416 0.000000128 12 6 -0.000000019 0.000002081 0.000000077 13 6 0.000000398 0.000001790 0.000000168 14 6 0.000000633 0.000001011 0.000000109 15 6 -0.000000349 -0.000000021 -0.000000064 16 6 0.000000167 -0.000000878 -0.000000023 17 6 -0.000000387 -0.000001527 -0.000000098 18 6 -0.000001529 -0.000001457 -0.000000200 19 6 -0.000001766 -0.000000365 -0.000000188 20 6 -0.000001094 0.000000121 -0.000000033 21 6 -0.000000010 0.000000610 0.000000039 22 6 0.000000498 0.000000111 0.000000036 23 6 0.000001370 -0.000000686 0.000000081 24 6 0.000000509 -0.000000413 0.000000018 25 6 0.000000053 -0.000000664 -0.000000026 26 6 0.000000617 -0.000000982 -0.000000034 27 6 0.000000151 -0.000001351 -0.000000112 28 6 -0.000000788 -0.000001068 -0.000000228 29 6 -0.000001299 -0.000000635 -0.000000295 30 6 -0.000000919 -0.000000531 -0.000000132 31 6 -0.000001360 -0.000001098 0.000000160 32 1 0.000001617 0.000001073 0.000000203 33 1 -0.000000674 0.000002417 0.000000095 34 1 0.000000850 -0.000000999 0.000000012 35 1 -0.000001923 -0.000001943 -0.000000303 36 1 -0.000000519 0.000001091 0.000000012 37 1 0.000001921 -0.000001041 0.000000087 38 1 0.000001346 -0.000001047 0.000000050 39 1 0.000000557 -0.000001420 -0.000000007 40 1 -0.000002111 -0.000000591 -0.000000188 41 1 -0.000001330 -0.000000278 -0.000000108 42 1 -0.000000294 0.000002088 0.000000101 43 1 0.000000913 0.000002291 0.000000207 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002448 RMS 0.000000966 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 0.000000040 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= -6.37D-12 DEPred=-1.39D-11 R= 4.57D-01 Trust test= 4.57D-01 RLast= 1.77D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 -1 -1 0 -1 -1 -1 -1 -1 0 -1 -1 0 -1 0 0 ITU= 0 -1 0 -1 0 0 -1 -1 0 0 0 -1 0 -1 0 -1 -1 0 0 0 ITU= -1 -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 -1 0 -1 -1 0 0 -1 0 0 0 -1 -1 -1 0 -1 -1 ITU= 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 Eigenvalues --- 0.00221 0.00268 0.00364 0.00982 0.01164 Eigenvalues --- 0.01276 0.01558 0.01590 0.01688 0.01818 Eigenvalues --- 0.01867 0.01975 0.01990 0.02057 0.02102 Eigenvalues --- 0.02117 0.02144 0.02158 0.02165 0.02198 Eigenvalues --- 0.02212 0.02226 0.02257 0.02274 0.02391 Eigenvalues --- 0.02466 0.02530 0.02553 0.02601 0.02808 Eigenvalues --- 0.03241 0.03550 0.05079 0.05411 0.05500 Eigenvalues --- 0.05827 0.06322 0.06630 0.07126 0.07309 Eigenvalues --- 0.07927 0.08263 0.09242 0.10426 0.12347 Eigenvalues --- 0.13162 0.15153 0.15855 0.15914 0.15969 Eigenvalues --- 0.15994 0.16002 0.16010 0.16038 0.16131 Eigenvalues --- 0.16734 0.17801 0.19288 0.20636 0.20838 Eigenvalues --- 0.22017 0.22683 0.22863 0.22987 0.23846 Eigenvalues --- 0.24036 0.24290 0.24661 0.24779 0.25018 Eigenvalues --- 0.25125 0.25535 0.25858 0.26033 0.28261 Eigenvalues --- 0.29539 0.30095 0.30459 0.30981 0.32474 Eigenvalues --- 0.33237 0.34041 0.34414 0.34843 0.35014 Eigenvalues --- 0.35158 0.35204 0.35291 0.35391 0.35418 Eigenvalues --- 0.35447 0.35474 0.35625 0.35705 0.35792 Eigenvalues --- 0.36005 0.36223 0.36906 0.40672 0.42211 Eigenvalues --- 0.42425 0.42616 0.44231 0.45842 0.46643 Eigenvalues --- 0.46832 0.47933 0.48364 0.49100 0.50498 Eigenvalues --- 0.51287 0.51421 0.52036 0.52742 0.53523 Eigenvalues --- 0.55032 0.56215 0.56862 0.58200 0.61259 Eigenvalues --- 0.64732 0.68179 1.28582 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 230 229 228 227 226 225 224 223 222 221 RFO step: Lambda=-2.25269137D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 0.85036 0.14964 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000734 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29304 -0.00000 0.00000 -0.00000 -0.00000 3.29304 R2 3.24018 0.00000 0.00000 0.00000 0.00000 3.24018 R3 2.53678 0.00000 0.00000 0.00000 0.00000 2.53678 R4 2.55221 -0.00000 0.00000 0.00000 0.00000 2.55221 R5 1.84800 0.00000 0.00000 0.00000 0.00000 1.84800 R6 2.60080 0.00000 -0.00000 -0.00000 -0.00000 2.60080 R7 2.55997 -0.00000 -0.00000 -0.00000 -0.00000 2.55997 R8 2.49910 -0.00000 -0.00000 -0.00000 -0.00000 2.49910 R9 2.55995 0.00000 0.00000 0.00000 0.00000 2.55995 R10 2.49648 0.00000 -0.00000 0.00000 0.00000 2.49648 R11 2.53354 0.00000 0.00000 0.00000 0.00000 2.53354 R12 2.74557 0.00000 -0.00000 -0.00000 -0.00000 2.74557 R13 2.45942 0.00000 -0.00000 -0.00000 -0.00000 2.45942 R14 2.60205 0.00000 -0.00000 -0.00000 -0.00000 2.60205 R15 2.19169 -0.00000 -0.00000 -0.00000 -0.00000 2.19169 R16 2.04129 -0.00000 0.00000 0.00000 0.00000 2.04129 R17 2.04008 -0.00000 0.00000 -0.00000 -0.00000 2.04008 R18 2.86815 -0.00000 0.00000 0.00000 0.00000 2.86815 R19 2.05300 -0.00000 -0.00000 -0.00000 -0.00000 2.05300 R20 2.06547 -0.00000 0.00000 0.00000 0.00000 2.06547 R21 2.96815 -0.00000 0.00000 0.00000 0.00000 2.96816 R22 2.77704 0.00000 -0.00000 -0.00000 -0.00000 2.77703 R23 2.79643 -0.00000 -0.00000 -0.00000 -0.00000 2.79643 R24 2.77796 -0.00000 -0.00000 -0.00000 -0.00000 2.77796 R25 2.99340 -0.00000 -0.00000 0.00000 0.00000 2.99340 R26 2.54433 0.00000 0.00000 0.00000 0.00000 2.54433 R27 2.04475 -0.00000 -0.00000 -0.00000 -0.00000 2.04475 R28 2.73856 -0.00000 -0.00000 -0.00000 -0.00000 2.73856 R29 2.55135 0.00000 0.00000 0.00000 0.00000 2.55135 R30 2.05689 -0.00000 -0.00000 0.00000 0.00000 2.05689 R31 2.52421 0.00000 0.00000 0.00000 0.00000 2.52421 R32 2.79142 -0.00000 0.00000 -0.00000 -0.00000 2.79142 R33 2.05062 -0.00000 0.00000 0.00000 0.00000 2.05062 R34 2.58393 0.00000 0.00000 0.00000 0.00000 2.58393 R35 2.04105 0.00000 0.00000 0.00000 0.00000 2.04105 R36 2.78904 -0.00000 -0.00000 -0.00000 -0.00000 2.78904 R37 2.64643 -0.00000 -0.00000 -0.00000 -0.00000 2.64643 R38 2.64541 0.00000 -0.00000 -0.00000 -0.00000 2.64541 R39 2.61821 0.00000 0.00000 -0.00000 -0.00000 2.61821 R40 2.04914 -0.00000 0.00000 -0.00000 -0.00000 2.04914 R41 2.64493 0.00000 0.00000 0.00000 0.00000 2.64493 R42 2.04840 0.00000 0.00000 0.00000 0.00000 2.04840 R43 2.64376 0.00000 0.00000 0.00000 0.00000 2.64376 R44 2.71260 0.00000 0.00000 0.00000 0.00000 2.71260 R45 2.61927 0.00000 0.00000 0.00000 0.00000 2.61927 R46 2.04860 0.00000 0.00000 0.00000 0.00000 2.04860 R47 2.04722 -0.00000 0.00000 -0.00000 -0.00000 2.04722 A1 1.55382 0.00000 -0.00000 -0.00000 -0.00000 1.55382 A2 1.86579 -0.00000 0.00000 0.00000 0.00000 1.86579 A3 1.79398 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0.00090 0.00000 0.00000 0.00000 0.00000 0.00090 D110 3.14146 -0.00000 0.00000 -0.00000 -0.00000 3.14146 D111 -3.13897 0.00000 0.00000 0.00000 0.00000 -3.13897 D112 0.00159 -0.00000 0.00000 0.00000 0.00000 0.00159 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 0.000007 0.000004 NO Predicted change in Energy=-3.496447D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.698699 5.255585 7.297053 2 9 0 -1.098347 8.020921 3.889328 3 9 0 3.916419 9.708265 4.006340 4 8 0 3.114782 5.639107 4.848431 5 1 0 3.293403 5.419490 3.912384 6 7 0 5.245536 7.458532 0.932328 7 7 0 4.379130 6.034008 2.446586 8 7 0 4.970309 7.082073 3.068833 9 7 0 2.057568 7.509872 8.469821 10 7 0 -0.507804 9.397723 15.390428 11 6 0 4.568083 6.309417 1.168423 12 6 0 5.475822 7.918179 2.150775 13 6 0 4.955351 7.170338 4.518967 14 6 0 3.553399 6.928317 5.047689 15 6 0 2.441500 8.032682 4.942352 16 6 0 1.081366 7.560711 4.600140 17 6 0 0.136013 8.437716 4.212892 18 6 0 0.376409 9.857431 4.376446 19 6 0 1.664993 10.258649 4.339144 20 6 0 2.680486 9.398548 4.454206 21 6 0 3.101115 7.551011 6.299588 22 6 0 2.320500 6.882242 7.360423 23 6 0 1.044270 5.475789 8.866508 24 6 0 1.333901 6.725472 9.339878 25 6 0 0.939470 7.282813 10.648338 26 6 0 0.403421 6.470788 11.655546 27 6 0 0.027344 7.009768 12.875249 28 6 0 0.189703 8.380500 13.107010 29 6 0 0.730799 9.201260 12.111615 30 6 0 1.101334 8.651357 10.894461 31 6 0 -0.196046 8.943304 14.369925 32 1 0 4.204348 5.657452 0.387733 33 1 0 5.989670 8.831454 2.410287 34 1 0 0.851255 6.506433 4.679788 35 1 0 -0.454192 10.488496 4.687248 36 1 0 3.741267 8.326356 6.707730 37 1 0 0.481697 4.685445 9.341305 38 1 0 0.286227 5.404470 11.497251 39 1 0 -0.385498 6.374023 13.650084 40 1 0 0.857143 10.262477 12.293472 41 1 0 1.520910 9.280582 10.118793 42 1 0 5.341404 8.145015 4.803973 43 1 0 5.601839 6.391930 4.932229 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.204146 0.000000 3 F 5.964346 5.292324 0.000000 4 O 2.854492 4.933900 4.231995 0.000000 5 H 3.745121 5.104454 4.334809 0.977917 0.000000 6 N 7.612013 7.021751 4.034525 4.815214 4.104783 7 N 5.596220 6.002674 4.018345 2.742879 1.924837 8 N 5.649542 6.195420 2.981021 2.948237 2.507543 9 N 2.566316 5.585865 5.311396 4.210929 5.164031 10 N 9.355677 11.598260 12.217514 11.763674 12.728748 11 C 6.848651 6.514676 4.475557 4.012961 3.153744 12 C 6.916664 6.800943 3.013182 4.248062 3.756284 13 C 4.689331 6.145503 2.789846 2.416798 2.489073 14 C 3.361188 4.916739 2.990702 1.376282 1.906063 15 C 3.715997 3.693172 2.420554 2.488238 2.935191 16 C 3.601117 2.338417 3.605844 2.808735 3.154512 17 C 4.698935 1.342407 3.993548 4.136325 4.378254 18 C 5.608509 2.405194 3.562429 5.051308 5.330997 19 C 5.812143 3.584105 2.341495 4.868411 5.123603 20 C 5.119553 4.061591 1.350569 3.804921 4.062283 21 C 2.868917 4.864736 3.252299 2.400295 3.206103 22 C 1.742603 5.003359 4.667251 2.913137 3.869775 23 C 1.714631 5.986721 7.055801 4.523122 5.441059 24 C 2.542986 6.107579 6.634236 4.952254 5.916328 25 C 3.989636 7.098008 7.672104 6.408796 7.374690 26 C 4.706477 8.060543 9.018467 7.374278 8.331493 27 C 6.081682 9.112430 10.053076 8.708661 9.671043 28 C 6.767405 9.314184 9.923385 9.180166 10.146018 29 C 6.299619 8.505585 8.723572 8.433632 9.385953 30 C 4.982917 7.369392 7.515848 7.048553 7.999971 31 C 8.198467 10.559728 11.175931 10.608400 11.573837 32 H 7.360603 6.779804 5.439330 4.591876 3.648234 33 H 7.421573 7.285912 2.759448 4.939697 4.600831 34 H 3.022061 2.592191 4.483357 2.429866 2.781086 35 H 6.231322 2.672178 4.491618 6.023298 6.351355 36 H 3.734838 5.608792 3.039385 3.327279 4.057637 37 H 2.446451 6.583768 8.092459 5.294197 6.157735 38 H 4.433837 8.163538 9.370950 7.229287 8.159261 39 H 6.779070 9.924353 11.073638 9.500587 10.453145 40 H 7.123299 8.915052 8.851151 9.049924 9.981610 41 H 4.918783 6.874118 6.579017 6.601324 7.521255 42 H 5.275751 6.505565 2.260653 3.352521 3.523880 43 H 4.702995 6.973790 3.833535 2.599849 2.704552 6 7 8 9 10 6 N 0.000000 7 N 2.252311 0.000000 8 N 2.186807 1.354668 0.000000 9 N 8.184105 6.621721 6.151239 0.000000 10 N 15.681136 14.238671 13.681873 7.618393 0.000000 11 C 1.354677 1.321081 2.090537 7.813718 15.413231 12 C 1.322467 2.200077 1.340690 7.195938 14.604152 13 C 3.609881 2.432702 1.452894 4.911383 12.369154 14 C 4.481143 2.871821 2.438676 3.779776 11.382600 15 C 4.926719 3.738711 3.287644 3.586610 10.941847 16 C 5.550099 4.224201 4.206884 3.991238 11.060307 17 C 6.150457 5.186685 5.149471 4.761797 11.237145 18 C 6.428457 5.862142 5.524163 5.009296 11.058976 19 C 5.680435 5.366182 4.757041 4.977186 11.295712 20 C 4.769357 4.270370 3.539576 4.481104 11.391495 21 C 5.780533 4.333618 3.761856 2.408443 9.953794 22 C 7.085784 5.394743 5.047688 1.301468 8.877384 23 C 9.194189 7.255915 7.183798 2.306865 7.768657 24 C 9.301890 7.567630 7.257866 1.376944 6.866000 25 C 10.628919 8.981064 8.587016 2.459194 5.390256 26 C 11.807163 10.040019 9.744832 3.736942 4.831835 27 C 13.040869 11.342273 10.981981 4.876444 3.509251 28 C 13.214929 11.691962 11.193976 5.074488 2.595237 29 C 12.181806 10.805304 10.209618 4.228921 3.510463 30 C 10.855475 9.431917 8.869727 2.845391 4.833229 31 C 14.573413 13.098178 12.564636 6.476475 1.159791 32 H 2.150476 2.100290 3.131221 8.565062 16.163999 33 H 2.150119 3.228136 2.129111 7.343430 14.526592 34 H 5.853174 4.201938 4.460172 4.102003 11.176959 35 H 7.467730 6.944353 6.606677 5.430377 10.758751 36 H 6.030855 4.880479 4.037369 2.570303 9.725825 37 H 10.054604 8.034038 8.076841 3.349663 7.731531 38 H 11.850380 9.953026 9.787400 4.090929 5.633239 39 H 13.950842 12.179313 11.880608 5.838993 3.490920 40 H 12.497827 11.280315 10.589007 4.861909 3.493138 41 H 10.078881 8.807521 8.150688 2.478412 5.649738 42 H 3.933202 3.307506 2.068397 4.962402 12.159587 43 H 4.154973 2.793125 2.085036 5.130907 12.479441 11 12 13 14 15 11 C 0.000000 12 C 2.092157 0.000000 13 C 3.480992 2.537418 0.000000 14 C 4.057256 3.614920 1.517758 0.000000 15 C 4.662032 4.124697 2.691160 1.570680 0.000000 16 C 5.049715 5.043652 3.894450 2.590593 1.479808 17 C 5.782879 5.747679 4.992590 3.828015 2.451823 18 C 6.360027 5.892226 5.311073 4.373047 2.813283 19 C 5.837623 4.978873 4.516244 3.893485 2.433465 20 C 4.888980 3.912951 3.184984 2.686306 1.470031 21 C 5.479270 4.794444 2.598791 1.469544 1.584041 22 C 6.612157 6.178159 3.885783 2.621240 2.680525 23 C 8.507215 8.408627 6.088446 4.794679 4.887632 24 C 8.798052 8.382199 6.045990 4.836342 4.719513 25 C 10.197211 9.653536 7.328652 6.190764 5.947829 26 C 11.284954 10.870366 8.493538 7.334539 7.187506 27 C 12.576111 12.063394 9.702499 8.585476 8.354959 28 C 12.883690 12.173573 9.895978 8.853019 8.476627 29 C 11.951609 11.107650 8.922992 7.939294 7.462600 30 C 10.587675 9.804374 7.595643 6.570102 6.132406 31 C 14.279844 13.510315 11.257073 10.248054 9.831836 32 H 1.080203 3.136216 4.463174 4.873810 5.430830 33 H 3.150208 1.079563 2.876743 4.063648 4.431580 34 H 5.116963 5.456698 4.160557 2.759514 2.219742 35 H 7.420921 6.943003 6.348358 5.372669 3.805408 36 H 5.952780 4.892967 2.757002 2.178427 2.211831 37 H 9.280724 9.332502 7.031588 5.735937 5.864777 38 H 11.217750 10.982134 8.579946 7.388734 7.383725 39 H 13.428849 12.998985 10.608303 9.477518 9.304174 40 H 12.375964 11.388689 9.316629 8.419489 7.843541 41 H 9.910712 8.999266 6.899751 5.948131 5.403728 42 H 4.145440 2.666268 1.086398 2.176399 2.905377 43 H 3.904062 3.175186 1.093001 2.120648 3.560886 16 17 18 19 20 16 C 0.000000 17 C 1.346399 0.000000 18 C 2.412866 1.449183 0.000000 19 C 2.772654 2.381075 1.350117 0.000000 20 C 2.440518 2.730527 2.350615 1.335754 0.000000 21 C 2.639622 3.732610 4.054883 3.638282 2.644949 22 C 3.100796 4.135025 4.640620 4.577984 3.861021 23 C 4.748702 5.590535 6.309158 6.614988 6.126471 24 C 4.819390 5.536489 5.946563 6.131909 5.729609 25 C 6.056241 6.587436 6.803111 7.013409 6.773090 26 C 7.171212 7.702818 8.028410 8.334817 8.100376 27 C 8.360139 8.779936 8.969988 9.279127 9.146551 28 C 8.592668 8.894464 8.856575 9.087321 9.061537 29 C 7.696529 7.957801 7.771035 7.899500 7.904184 30 C 6.388144 6.754321 6.668182 6.772981 6.672998 31 C 9.949474 10.175029 10.051515 10.286407 10.334562 32 H 5.578512 6.238034 6.942822 6.575180 5.731855 33 H 5.522834 6.137566 6.035488 4.945727 3.930636 34 H 1.082034 2.111733 3.398041 3.854521 3.429476 35 H 3.307181 2.186105 1.088457 2.159849 3.326935 36 H 3.478969 4.385713 4.370509 3.695250 2.711683 37 H 5.577222 6.363934 7.170101 7.581715 7.136649 38 H 7.269922 7.892087 8.398980 8.757999 8.443319 39 H 9.244533 9.674265 9.935542 10.295068 10.154417 40 H 8.157032 8.315381 7.941943 7.995247 8.094755 41 H 5.797127 6.124380 5.883637 5.863593 5.783259 42 H 4.304752 5.247014 5.269376 4.266089 2.962122 43 H 4.680920 5.880301 6.294737 5.549957 4.219308 21 22 23 24 25 21 C 0.000000 22 C 1.477153 0.000000 23 C 3.889246 2.423874 0.000000 24 C 3.612191 2.217250 1.367359 0.000000 25 C 4.863771 3.588605 2.539928 1.475897 0.000000 26 C 6.093498 4.721501 3.029759 2.508580 1.400429 27 C 7.278759 5.973955 4.411035 3.779783 2.421912 28 C 7.450193 6.309385 5.210516 4.270783 2.795020 29 C 6.490099 5.520763 4.950567 3.765075 2.421810 30 C 5.130570 4.135887 3.768300 2.485931 1.399889 31 C 8.828369 7.727490 6.621906 5.706215 4.230465 32 H 6.304975 7.325804 9.050344 9.461556 10.889502 33 H 5.010982 6.462668 8.797742 8.609912 9.786127 34 H 2.962560 3.079889 4.316029 4.690135 6.019480 35 H 4.885557 5.277295 6.696180 6.245366 6.910376 36 H 1.085143 2.128392 4.478822 3.909788 4.946457 37 H 4.932025 3.482960 1.080076 2.210874 2.943504 38 H 6.288636 4.841015 2.738708 2.738052 2.162303 39 H 8.220193 6.865898 5.072835 4.653786 3.404691 40 H 6.950836 6.156491 5.889947 4.632648 3.404650 41 H 4.480491 3.741656 4.033838 2.677736 2.146991 42 H 2.758369 4.154021 6.488014 6.216882 7.367294 43 H 3.076809 4.111412 6.090098 6.144421 7.430024 26 27 28 29 30 26 C 0.000000 27 C 1.385499 0.000000 28 C 2.408199 1.399635 0.000000 29 C 2.787589 2.425000 1.399016 0.000000 30 C 2.412719 2.787793 2.408279 1.386057 0.000000 31 C 3.720289 2.454083 1.435446 2.454699 3.721193 32 H 11.919403 13.236849 13.612949 12.730811 11.357091 33 H 11.056841 12.181268 12.176324 11.041207 9.793338 34 H 6.990209 8.252136 8.658397 7.906242 6.579164 35 H 8.089169 8.909365 8.703484 7.627739 6.657645 36 H 6.250218 7.318806 7.318970 6.247427 4.960200 37 H 2.923916 4.254136 5.283864 5.303702 4.304034 38 H 1.084356 2.131403 3.384877 3.871783 3.401476 39 H 2.147077 1.083965 2.156788 3.406799 3.871741 40 H 3.871656 3.406927 2.156191 1.084074 2.147689 41 H 3.391951 3.871096 3.392890 2.145206 1.083341 42 H 8.609922 9.730032 9.774247 8.704882 7.438321 43 H 8.498985 9.723593 10.003633 9.119372 7.804343 31 32 33 34 35 31 C 0.000000 32 H 15.022050 0.000000 33 H 13.465086 4.165620 0.000000 34 H 10.046588 5.512326 6.079446 0.000000 35 H 9.808593 7.970371 7.032332 4.190594 0.000000 36 H 8.636683 6.876035 4.876316 3.972007 5.134109 37 H 6.623875 9.745224 9.775795 5.018198 7.497436 38 H 4.583470 11.782915 11.262611 6.929025 8.530632 39 H 2.674934 14.052406 13.153508 9.056119 9.862355 40 H 2.676020 13.196843 11.228001 8.489764 7.721744 41 H 4.597153 10.724805 8.921468 6.142240 5.904386 42 H 11.081880 5.194617 2.573165 4.781403 6.252556 43 H 11.366401 4.810913 3.530139 4.758664 7.315557 36 37 38 39 40 36 H 0.000000 37 H 5.551284 0.000000 38 H 6.588948 2.281076 0.000000 39 H 8.308915 4.708386 2.454778 0.000000 40 H 6.577785 6.321356 4.955820 4.301701 0.000000 41 H 4.180417 4.774907 4.295211 4.955047 2.476678 42 H 2.493515 7.494849 8.824136 10.685855 8.982474 43 H 3.218095 6.969067 8.504723 10.575893 9.575028 41 42 43 41 H 0.000000 42 H 6.643267 0.000000 43 H 7.204078 1.776959 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3249934 0.0642615 0.0618947 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.0096451425 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2862.9755240381 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ 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-94797.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= 36561243. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2296. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 1876 1807. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2296. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3270 344. Error on total polarization charges = 0.00838 SCF Done: E(RwB97XD) = -1754.31092692 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 0.000001544 -0.000000288 0.000000093 2 9 -0.000000189 -0.000002437 -0.000000156 3 9 -0.000001401 0.000001040 -0.000000089 4 8 0.000001464 0.000000462 0.000000065 5 1 0.000001615 0.000000641 0.000000228 6 7 0.000000529 0.000001764 0.000000103 7 7 0.000001113 0.000001395 0.000000204 8 7 0.000000606 0.000001690 0.000000113 9 7 0.000000027 0.000000032 0.000000021 10 7 -0.000001600 -0.000001375 -0.000000106 11 6 0.000001184 0.000001331 0.000000202 12 6 -0.000000209 0.000002143 0.000000119 13 6 0.000000413 0.000001804 0.000000131 14 6 0.000000547 0.000001022 0.000000104 15 6 -0.000000227 -0.000000068 -0.000000001 16 6 0.000000067 -0.000000804 -0.000000126 17 6 -0.000000415 -0.000001708 -0.000000132 18 6 -0.000001524 -0.000001228 -0.000000175 19 6 -0.000001773 -0.000000525 -0.000000135 20 6 -0.000001052 0.000000248 -0.000000078 21 6 0.000000026 0.000000665 0.000000090 22 6 0.000000508 0.000000119 0.000000028 23 6 0.000001384 -0.000000704 0.000000065 24 6 0.000000510 -0.000000452 -0.000000008 25 6 0.000000039 -0.000000646 -0.000000045 26 6 0.000000539 -0.000000992 0.000000009 27 6 0.000000128 -0.000001050 0.000000005 28 6 -0.000000808 -0.000001017 -0.000000052 29 6 -0.000001357 -0.000000750 -0.000000034 30 6 -0.000000910 -0.000000500 -0.000000074 31 6 -0.000001227 -0.000001371 -0.000000494 32 1 0.000001645 0.000001057 0.000000203 33 1 -0.000000665 0.000002403 0.000000104 34 1 0.000000866 -0.000001037 -0.000000030 35 1 -0.000001918 -0.000001972 -0.000000212 36 1 -0.000000522 0.000001095 0.000000024 37 1 0.000001931 -0.000001036 0.000000086 38 1 0.000001315 -0.000001053 0.000000029 39 1 0.000000567 -0.000001401 -0.000000081 40 1 -0.000002070 -0.000000656 -0.000000209 41 1 -0.000001304 -0.000000276 -0.000000117 42 1 -0.000000294 0.000002116 0.000000114 43 1 0.000000897 0.000002317 0.000000209 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002437 RMS 0.000000964 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 0.000000057 Search for a local minimum. Step number 231 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 231 DE= 2.50D-11 DEPred=-3.50D-12 R=-7.15D+00 Trust test=-7.15D+00 RLast= 4.37D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 -1 0 -1 -1 0 -1 -1 -1 -1 -1 0 -1 -1 0 -1 0 ITU= 0 0 -1 0 -1 0 0 -1 -1 0 0 0 -1 0 -1 0 -1 -1 0 0 ITU= 0 -1 -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 0 0 0 -1 -1 -1 0 -1 ITU= -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 Eigenvalues --- 0.00221 0.00268 0.00364 0.00982 0.01164 Eigenvalues --- 0.01276 0.01558 0.01590 0.01688 0.01818 Eigenvalues --- 0.01867 0.01975 0.01990 0.02057 0.02102 Eigenvalues --- 0.02117 0.02144 0.02158 0.02165 0.02198 Eigenvalues --- 0.02212 0.02226 0.02257 0.02274 0.02391 Eigenvalues --- 0.02466 0.02530 0.02553 0.02601 0.02808 Eigenvalues --- 0.03241 0.03550 0.05079 0.05411 0.05500 Eigenvalues --- 0.05827 0.06322 0.06630 0.07126 0.07309 Eigenvalues --- 0.07927 0.08263 0.09242 0.10426 0.12347 Eigenvalues --- 0.13162 0.15153 0.15855 0.15914 0.15969 Eigenvalues --- 0.15994 0.16002 0.16010 0.16038 0.16131 Eigenvalues --- 0.16734 0.17801 0.19288 0.20636 0.20838 Eigenvalues --- 0.22017 0.22683 0.22863 0.22987 0.23846 Eigenvalues --- 0.24036 0.24290 0.24661 0.24779 0.25018 Eigenvalues --- 0.25125 0.25535 0.25858 0.26033 0.28261 Eigenvalues --- 0.29539 0.30095 0.30459 0.30981 0.32474 Eigenvalues --- 0.33237 0.34041 0.34414 0.34843 0.35014 Eigenvalues --- 0.35158 0.35204 0.35291 0.35391 0.35418 Eigenvalues --- 0.35447 0.35474 0.35625 0.35705 0.35792 Eigenvalues --- 0.36005 0.36223 0.36906 0.40672 0.42211 Eigenvalues --- 0.42425 0.42616 0.44231 0.45842 0.46643 Eigenvalues --- 0.46832 0.47933 0.48364 0.49100 0.50498 Eigenvalues --- 0.51287 0.51421 0.52036 0.52742 0.53523 Eigenvalues --- 0.55032 0.56215 0.56862 0.58200 0.61259 Eigenvalues --- 0.64732 0.68179 1.28582 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 231 230 229 228 227 226 225 224 223 222 RFO step: Lambda=-6.77157975D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.21486819D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004231 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29304 0.00000 0.00000 0.00000 0.00000 3.29304 R2 3.24018 0.00000 0.00000 -0.00000 -0.00000 3.24018 R3 2.53678 0.00000 0.00000 -0.00000 -0.00000 2.53678 R4 2.55221 -0.00000 0.00000 -0.00000 -0.00000 2.55221 R5 1.84800 -0.00000 0.00000 -0.00000 -0.00000 1.84800 R6 2.60080 0.00000 0.00000 0.00000 0.00000 2.60080 R7 2.55997 0.00000 0.00000 0.00000 0.00000 2.55997 R8 2.49910 0.00000 0.00000 0.00000 0.00000 2.49910 R9 2.55995 -0.00000 0.00000 -0.00000 -0.00000 2.55995 R10 2.49648 -0.00000 0.00000 -0.00000 -0.00000 2.49648 R11 2.53354 -0.00000 0.00000 -0.00000 -0.00000 2.53354 R12 2.74557 -0.00000 0.00000 0.00000 0.00000 2.74557 R13 2.45942 0.00000 0.00000 0.00000 0.00000 2.45942 R14 2.60205 -0.00000 0.00000 0.00000 0.00000 2.60205 R15 2.19169 0.00000 0.00000 0.00000 0.00000 2.19169 R16 2.04129 -0.00000 0.00000 -0.00000 -0.00000 2.04129 R17 2.04008 -0.00000 0.00000 -0.00000 -0.00000 2.04008 R18 2.86815 0.00000 0.00000 -0.00000 -0.00000 2.86815 R19 2.05300 0.00000 0.00000 0.00000 0.00000 2.05300 R20 2.06547 -0.00000 0.00000 -0.00000 -0.00000 2.06547 R21 2.96816 -0.00000 0.00000 -0.00001 -0.00001 2.96815 R22 2.77703 -0.00000 0.00000 0.00000 0.00000 2.77704 R23 2.79643 0.00000 0.00000 0.00000 0.00000 2.79643 R24 2.77796 0.00000 0.00000 0.00000 0.00000 2.77796 R25 2.99340 -0.00000 0.00000 0.00000 0.00000 2.99341 R26 2.54433 -0.00000 0.00000 -0.00000 -0.00000 2.54432 R27 2.04475 -0.00000 0.00000 -0.00000 -0.00000 2.04475 R28 2.73856 0.00000 0.00000 0.00000 0.00000 2.73856 R29 2.55135 0.00000 0.00000 -0.00000 -0.00000 2.55135 R30 2.05689 -0.00000 0.00000 -0.00000 -0.00000 2.05688 R31 2.52421 0.00000 0.00000 -0.00000 -0.00000 2.52421 R32 2.79142 -0.00000 0.00000 -0.00000 -0.00000 2.79141 R33 2.05062 -0.00000 0.00000 -0.00000 -0.00000 2.05062 R34 2.58393 0.00000 0.00000 0.00000 0.00000 2.58393 R35 2.04105 -0.00000 0.00000 -0.00000 -0.00000 2.04105 R36 2.78904 0.00000 0.00000 0.00000 0.00000 2.78904 R37 2.64643 0.00000 0.00000 0.00000 0.00000 2.64643 R38 2.64541 0.00000 0.00000 0.00000 0.00000 2.64541 R39 2.61821 -0.00000 0.00000 -0.00000 -0.00000 2.61821 R40 2.04914 -0.00000 0.00000 -0.00000 -0.00000 2.04914 R41 2.64493 -0.00000 0.00000 -0.00000 -0.00000 2.64493 R42 2.04840 -0.00000 0.00000 -0.00000 -0.00000 2.04840 R43 2.64376 -0.00000 0.00000 -0.00000 -0.00000 2.64376 R44 2.71260 -0.00000 0.00000 -0.00000 -0.00000 2.71260 R45 2.61927 -0.00000 0.00000 -0.00000 -0.00000 2.61927 R46 2.04860 -0.00000 0.00000 -0.00000 -0.00000 2.04860 R47 2.04722 0.00000 0.00000 -0.00000 -0.00000 2.04722 A1 1.55382 0.00000 0.00000 0.00000 0.00000 1.55382 A2 1.86579 0.00000 0.00000 -0.00000 -0.00000 1.86579 A3 1.79398 -0.00000 0.00000 -0.00000 -0.00000 1.79398 A4 1.79334 -0.00000 0.00000 -0.00000 -0.00000 1.79334 A5 1.90975 0.00000 0.00000 0.00000 0.00000 1.90975 A6 2.09552 -0.00000 0.00000 0.00000 0.00000 2.09552 A7 2.27767 0.00000 0.00000 -0.00000 -0.00000 2.27767 A8 1.94989 0.00000 0.00000 0.00000 0.00000 1.94989 A9 2.00092 0.00000 0.00000 0.00000 0.00000 2.00092 A10 2.15845 -0.00000 0.00000 0.00000 0.00000 2.15845 A11 2.12382 -0.00000 0.00000 -0.00000 -0.00000 2.12382 A12 1.92676 0.00000 0.00000 0.00000 0.00000 1.92676 A13 2.21229 0.00000 0.00000 0.00000 0.00000 2.21229 A14 2.14413 -0.00000 0.00000 -0.00000 -0.00000 2.14413 A15 1.92572 0.00000 0.00000 0.00000 0.00000 1.92572 A16 1.88882 -0.00000 0.00000 -0.00000 -0.00000 1.88882 A17 1.90501 -0.00000 0.00000 0.00000 0.00000 1.90501 A18 1.96050 -0.00000 0.00000 -0.00000 -0.00000 1.96050 A19 1.87661 -0.00000 0.00000 0.00000 0.00000 1.87661 A20 1.90664 0.00000 0.00000 -0.00000 -0.00000 1.90664 A21 1.97503 -0.00000 0.00000 0.00000 0.00000 1.97503 A22 2.00789 -0.00000 0.00000 -0.00000 -0.00000 2.00789 A23 2.00664 0.00000 0.00000 -0.00000 -0.00000 2.00664 A24 2.11579 0.00000 0.00000 0.00000 0.00000 2.11579 A25 2.11004 -0.00000 0.00000 -0.00000 -0.00000 2.11004 A26 2.02853 0.00000 0.00000 0.00001 0.00001 2.02854 A27 2.16575 -0.00000 0.00000 0.00000 0.00000 2.16576 A28 1.94870 -0.00000 0.00000 -0.00000 -0.00000 1.94870 A29 2.07590 0.00000 0.00000 0.00000 0.00000 2.07590 A30 2.09365 -0.00000 0.00000 -0.00001 -0.00001 2.09364 A31 2.09916 0.00000 0.00000 -0.00000 -0.00000 2.09915 A32 2.08197 -0.00000 0.00000 -0.00000 -0.00000 2.08197 A33 2.10193 -0.00000 0.00000 0.00000 0.00000 2.10193 A34 2.10913 0.00000 0.00000 0.00000 0.00000 2.10913 A35 2.07591 0.00000 0.00000 -0.00000 -0.00000 2.07591 A36 2.08196 -0.00000 0.00000 -0.00000 -0.00000 2.08196 A37 2.03346 -0.00000 0.00000 -0.00000 -0.00000 2.03346 A38 2.06421 0.00000 0.00000 0.00000 0.00000 2.06421 A39 2.16991 0.00000 0.00000 0.00000 0.00000 2.16992 A40 2.13159 0.00000 0.00000 0.00000 0.00000 2.13160 A41 2.06231 0.00000 0.00000 0.00000 0.00000 2.06232 A42 2.11704 0.00000 0.00000 0.00000 0.00000 2.11704 A43 2.09820 -0.00000 0.00000 -0.00001 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0.00000 0.00000 0.00000 2.10200 A63 2.07341 0.00000 0.00000 -0.00000 -0.00000 2.07341 A64 2.08894 0.00000 0.00000 -0.00000 -0.00000 2.08894 A65 2.09960 -0.00000 0.00000 -0.00000 -0.00000 2.09960 A66 2.09463 0.00000 0.00000 0.00000 0.00000 2.09463 A67 2.09625 0.00000 0.00000 0.00000 0.00000 2.09625 A68 2.09265 -0.00000 0.00000 -0.00000 -0.00000 2.09265 A69 2.09428 -0.00000 0.00000 -0.00000 -0.00000 2.09428 A70 2.08913 -0.00000 0.00000 -0.00000 -0.00000 2.08913 A71 2.09442 0.00000 0.00000 0.00000 0.00000 2.09442 A72 2.09963 -0.00000 0.00000 -0.00000 -0.00000 2.09963 A73 2.10754 -0.00000 0.00000 0.00000 0.00000 2.10754 A74 2.07912 0.00000 0.00000 0.00000 0.00000 2.07912 A75 2.09653 0.00000 0.00000 -0.00000 -0.00000 2.09653 A76 3.14130 -0.00000 0.00000 0.00000 0.00000 3.14130 A77 3.14161 0.00000 0.00000 0.00000 0.00000 3.14161 D1 0.00755 0.00000 0.00000 -0.00000 -0.00000 0.00755 D2 3.13403 0.00000 0.00000 0.00000 0.00000 3.13403 D3 -0.00857 -0.00000 0.00000 0.00000 0.00000 -0.00857 D4 3.12222 0.00000 0.00000 0.00000 0.00000 3.12222 D5 -0.84981 -0.00000 0.00000 -0.00001 -0.00001 -0.84982 D6 1.68635 0.00000 0.00000 -0.00001 -0.00001 1.68634 D7 2.90929 0.00000 0.00000 -0.00000 -0.00000 2.90928 D8 -0.00811 -0.00000 0.00000 -0.00000 -0.00000 -0.00811 D9 3.13417 -0.00000 0.00000 -0.00000 -0.00000 3.13417 D10 0.00724 0.00000 0.00000 0.00000 0.00000 0.00725 D11 -3.13090 -0.00000 0.00000 -0.00000 -0.00000 -3.13091 D12 -0.00063 0.00000 0.00000 0.00000 0.00000 -0.00063 D13 3.11945 0.00000 0.00000 0.00001 0.00001 3.11945 D14 0.00553 -0.00000 0.00000 -0.00000 -0.00000 0.00553 D15 -3.13674 -0.00000 0.00000 -0.00000 -0.00000 -3.13674 D16 -0.00442 -0.00000 0.00000 -0.00001 -0.00001 -0.00442 D17 3.13389 0.00000 0.00000 0.00000 0.00000 3.13389 D18 -3.12153 -0.00000 0.00000 -0.00001 -0.00001 -3.12153 D19 0.01678 -0.00000 0.00000 -0.00000 -0.00000 0.01678 D20 -0.84183 0.00000 0.00000 0.00001 0.00001 -0.84182 D21 -2.99326 -0.00000 0.00000 0.00001 0.00001 -2.99325 D22 1.21665 0.00000 0.00000 0.00001 0.00001 1.21667 D23 2.27308 0.00000 0.00000 0.00001 0.00001 2.27310 D24 0.12165 -0.00000 0.00000 0.00001 0.00001 0.12166 D25 -1.95162 0.00000 0.00000 0.00001 0.00001 -1.95160 D26 -0.00427 -0.00000 0.00000 0.00000 0.00000 -0.00427 D27 -3.13171 -0.00000 0.00000 -0.00000 -0.00000 -3.13171 D28 -0.00262 -0.00000 0.00000 -0.00000 -0.00000 -0.00262 D29 -3.13488 -0.00000 0.00000 -0.00000 -0.00000 -3.13488 D30 1.17193 -0.00000 0.00000 -0.00000 -0.00000 1.17193 D31 -1.32245 -0.00000 0.00000 -0.00000 -0.00000 -1.32245 D32 -2.62783 -0.00000 0.00000 -0.00001 -0.00001 -2.62784 D33 -3.00211 0.00000 0.00000 -0.00000 -0.00000 -3.00211 D34 0.78669 0.00000 0.00000 -0.00000 -0.00000 0.78669 D35 -0.51870 -0.00000 0.00000 -0.00001 -0.00001 -0.51870 D36 -0.90393 -0.00000 0.00000 -0.00000 -0.00000 -0.90393 D37 2.88488 -0.00000 0.00000 -0.00000 -0.00000 2.88487 D38 1.57949 -0.00000 0.00000 -0.00001 -0.00001 1.57948 D39 -0.03445 0.00000 0.00000 0.00000 0.00000 -0.03445 D40 -2.58444 0.00000 0.00000 -0.00001 -0.00001 -2.58445 D41 2.44869 0.00000 0.00000 0.00000 0.00000 2.44869 D42 -0.10130 0.00000 0.00000 -0.00001 -0.00001 -0.10131 D43 0.07857 -0.00000 0.00000 0.00000 0.00000 0.07857 D44 2.67211 -0.00000 0.00000 -0.00000 -0.00000 2.67211 D45 -2.39381 0.00000 0.00000 0.00001 0.00001 -2.39380 D46 0.19973 0.00000 0.00000 0.00000 0.00000 0.19974 D47 -2.89633 -0.00000 0.00000 -0.00003 -0.00003 -2.89636 D48 0.26216 -0.00000 0.00000 -0.00003 -0.00003 0.26213 D49 -0.27479 -0.00000 0.00000 -0.00002 -0.00002 -0.27481 D50 2.88370 -0.00000 0.00000 -0.00002 -0.00002 2.88368 D51 2.28131 -0.00000 0.00000 -0.00003 -0.00003 2.28127 D52 -0.84339 -0.00000 0.00000 -0.00003 -0.00003 -0.84342 D53 0.05890 0.00000 0.00000 0.00004 0.00004 0.05893 D54 3.08812 0.00000 0.00000 0.00003 0.00003 3.08815 D55 -2.51433 0.00000 0.00000 0.00002 0.00002 -2.51430 D56 0.51490 0.00000 0.00000 0.00002 0.00002 0.51492 D57 1.21945 0.00000 0.00000 0.00004 0.00004 1.21949 D58 -2.03451 0.00000 0.00000 0.00003 0.00003 -2.03448 D59 -0.22433 -0.00000 0.00000 0.00001 0.00001 -0.22432 D60 -2.56577 -0.00000 0.00000 0.00001 0.00001 -2.56576 D61 2.28271 -0.00000 0.00000 -0.00000 -0.00000 2.28270 D62 -0.05874 -0.00000 0.00000 -0.00001 -0.00001 -0.05874 D63 3.13203 0.00000 0.00000 0.00000 0.00000 3.13204 D64 -0.20394 -0.00000 0.00000 0.00001 0.00001 -0.20393 D65 -0.02665 0.00000 0.00000 0.00000 0.00000 -0.02665 D66 2.92057 -0.00000 0.00000 0.00000 0.00000 2.92057 D67 -2.83768 -0.00000 0.00000 0.00001 0.00001 -2.83768 D68 0.48450 0.00000 0.00000 0.00001 0.00001 0.48451 D69 0.49456 0.00000 0.00000 0.00000 0.00000 0.49456 D70 -2.46644 0.00000 0.00000 0.00001 0.00001 -2.46644 D71 -0.25982 -0.00000 0.00000 -0.00000 -0.00000 -0.25982 D72 2.68904 -0.00000 0.00000 -0.00001 -0.00001 2.68903 D73 2.77082 -0.00000 0.00000 -0.00002 -0.00002 2.77080 D74 -0.25483 -0.00000 0.00000 -0.00001 -0.00001 -0.25484 D75 -0.06909 -0.00000 0.00000 -0.00004 -0.00004 -0.06913 D76 3.05658 -0.00000 0.00000 -0.00004 -0.00004 3.05654 D77 1.26329 -0.00000 0.00000 -0.00004 -0.00004 1.26324 D78 -1.89423 -0.00000 0.00000 -0.00004 -0.00004 -1.89427 D79 -2.68461 -0.00000 0.00000 -0.00004 -0.00004 -2.68465 D80 0.44105 -0.00000 0.00000 -0.00004 -0.00004 0.44101 D81 0.00825 0.00000 0.00000 0.00000 0.00000 0.00825 D82 3.13969 0.00000 0.00000 0.00000 0.00000 3.13969 D83 -3.12139 -0.00000 0.00000 -0.00000 -0.00000 -3.12139 D84 0.01005 0.00000 0.00000 -0.00000 -0.00000 0.01005 D85 -2.95309 -0.00000 0.00000 -0.00002 -0.00002 -2.95311 D86 0.18897 -0.00000 0.00000 -0.00002 -0.00002 0.18895 D87 0.19908 -0.00000 0.00000 -0.00002 -0.00002 0.19906 D88 -2.94204 -0.00000 0.00000 -0.00002 -0.00002 -2.94207 D89 -3.13228 -0.00000 0.00000 -0.00000 -0.00000 -3.13228 D90 0.02182 -0.00000 0.00000 -0.00000 -0.00000 0.02182 D91 0.00885 -0.00000 0.00000 -0.00000 -0.00000 0.00885 D92 -3.12023 -0.00000 0.00000 -0.00000 -0.00000 -3.12023 D93 3.13425 0.00000 0.00000 0.00000 0.00000 3.13425 D94 -0.00632 0.00000 0.00000 0.00000 0.00000 -0.00632 D95 -0.00689 0.00000 0.00000 0.00000 0.00000 -0.00689 D96 3.13573 -0.00000 0.00000 0.00000 0.00000 3.13573 D97 -0.00478 -0.00000 0.00000 -0.00000 -0.00000 -0.00478 D98 -3.14010 0.00000 0.00000 -0.00000 -0.00000 -3.14010 D99 3.12451 -0.00000 0.00000 0.00000 0.00000 3.12451 D100 -0.01082 -0.00000 0.00000 0.00000 0.00000 -0.01082 D101 -0.00135 0.00000 0.00000 0.00000 0.00000 -0.00135 D102 -3.13954 0.00000 0.00000 0.00000 0.00000 -3.13954 D103 3.13399 -0.00000 0.00000 0.00000 0.00000 3.13399 D104 -0.00420 0.00000 0.00000 0.00000 0.00000 -0.00420 D105 0.00328 0.00000 0.00000 -0.00000 -0.00000 0.00328 D106 -3.14003 0.00000 0.00000 -0.00000 -0.00000 -3.14003 D107 3.14146 -0.00000 0.00000 -0.00000 -0.00000 3.14146 D108 -0.00185 -0.00000 0.00000 -0.00000 -0.00000 -0.00185 D109 0.00090 -0.00000 0.00000 -0.00000 -0.00000 0.00090 D110 3.14146 0.00000 0.00000 -0.00000 -0.00000 3.14146 D111 -3.13897 -0.00000 0.00000 -0.00000 -0.00000 -3.13897 D112 0.00159 0.00000 0.00000 -0.00000 -0.00000 0.00159 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 0.000042 0.000004 NO Predicted change in Energy=-3.205353D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.698640 5.255612 7.297028 2 9 0 -1.098366 8.020888 3.889296 3 9 0 3.916377 9.708270 4.006293 4 8 0 3.114790 5.639112 4.848438 5 1 0 3.293421 5.419490 3.912394 6 7 0 5.245598 7.458512 0.932346 7 7 0 4.379160 6.034009 2.446606 8 7 0 4.970326 7.082082 3.068851 9 7 0 2.057551 7.509881 8.469817 10 7 0 -0.507724 9.397703 15.390466 11 6 0 4.568140 6.309399 1.168443 12 6 0 5.475855 7.918177 2.150791 13 6 0 4.955346 7.170364 4.518983 14 6 0 3.553389 6.928331 5.047687 15 6 0 2.441480 8.032677 4.942326 16 6 0 1.081351 7.560693 4.600104 17 6 0 0.135989 8.437691 4.212866 18 6 0 0.376371 9.857409 4.376436 19 6 0 1.664950 10.258635 4.339131 20 6 0 2.680454 9.398545 4.454178 21 6 0 3.101083 7.551029 6.299577 22 6 0 2.320467 6.882259 7.360410 23 6 0 1.044224 5.475811 8.866490 24 6 0 1.333878 6.725484 9.339871 25 6 0 0.939466 7.282818 10.648339 26 6 0 0.403389 6.470796 11.655534 27 6 0 0.027332 7.009769 12.875247 28 6 0 0.189739 8.380491 13.107030 29 6 0 0.730864 9.201249 12.111648 30 6 0 1.101378 8.651353 10.894485 31 6 0 -0.195988 8.943289 14.369954 32 1 0 4.204423 5.657423 0.387754 33 1 0 5.989699 8.831455 2.410302 34 1 0 0.851255 6.506411 4.679737 35 1 0 -0.454233 10.488462 4.687252 36 1 0 3.741219 8.326386 6.707721 37 1 0 0.481645 4.685469 9.341283 38 1 0 0.286155 5.404484 11.497223 39 1 0 -0.385532 6.374026 13.650071 40 1 0 0.857245 10.262458 12.293522 41 1 0 1.520975 9.280575 10.118826 42 1 0 5.341381 8.145050 4.803983 43 1 0 5.601838 6.391970 4.932265 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.204098 0.000000 3 F 5.964348 5.292315 0.000000 4 O 2.854496 4.933913 4.231996 0.000000 5 H 3.745121 5.104468 4.334803 0.977917 0.000000 6 N 7.612020 7.021802 4.034524 4.815219 4.104788 7 N 5.596221 6.002694 4.018332 2.742877 1.924837 8 N 5.649549 6.195443 2.981018 2.948238 2.507546 9 N 2.566316 5.585885 5.311421 4.210928 5.164031 10 N 9.355677 11.598335 12.217550 11.763672 12.728748 11 C 6.848653 6.514717 4.475546 4.012963 3.153746 12 C 6.916673 6.800981 3.013186 4.248066 3.756288 13 C 4.689343 6.145513 2.789852 2.416799 2.489077 14 C 3.361193 4.916745 2.990706 1.376283 1.906063 15 C 3.715982 3.693173 2.420556 2.488235 2.935185 16 C 3.601089 2.338417 3.605837 2.808739 3.154512 17 C 4.698890 1.342406 3.993542 4.136333 4.378264 18 C 5.608457 2.405195 3.562428 5.051312 5.331007 19 C 5.812102 3.584102 2.341496 4.868411 5.123607 20 C 5.119536 4.061590 1.350569 3.804921 4.062282 21 C 2.868918 4.864730 3.252314 2.400295 3.206103 22 C 1.742603 5.003352 4.667266 2.913137 3.869774 23 C 1.714631 5.986699 7.055812 4.523124 5.441059 24 C 2.542986 6.107589 6.634257 4.952254 5.916328 25 C 3.989636 7.098040 7.672131 6.408796 7.374690 26 C 4.706477 8.060553 9.018493 7.374277 8.331492 27 C 6.081682 9.112457 10.053105 8.708660 9.671042 28 C 6.767405 9.314244 9.923418 9.180165 10.146019 29 C 6.299620 8.505669 8.723608 8.433632 9.385956 30 C 4.982918 7.369466 7.515881 7.048553 7.999974 31 C 8.198467 10.559796 11.175966 10.608398 11.573837 32 H 7.360602 6.779848 5.439316 4.591877 3.648235 33 H 7.421585 7.285953 2.759467 4.939702 4.600837 34 H 3.022048 2.592192 4.483347 2.429868 2.781077 35 H 6.231253 2.672183 4.491619 6.023297 6.351361 36 H 3.734844 5.608781 3.039407 3.327279 4.057637 37 H 2.446451 6.583739 8.092468 5.294200 6.157736 38 H 4.433837 8.163517 9.370972 7.229285 8.159259 39 H 6.779069 9.924365 11.073665 9.500585 10.453143 40 H 7.123300 8.915159 8.851190 9.049923 9.981613 41 H 4.918784 6.874213 6.579053 6.601325 7.521260 42 H 5.275764 6.505568 2.260665 3.352523 3.523883 43 H 4.703017 6.973801 3.833543 2.599851 2.704559 6 7 8 9 10 6 N 0.000000 7 N 2.252311 0.000000 8 N 2.186807 1.354668 0.000000 9 N 8.184115 6.621717 6.151236 0.000000 10 N 15.681148 14.238666 13.681862 7.618392 0.000000 11 C 1.354677 1.321081 2.090536 7.813724 15.413240 12 C 1.322467 2.200077 1.340690 7.195943 14.604151 13 C 3.609881 2.432702 1.452894 4.911372 12.369128 14 C 4.481149 2.871818 2.438677 3.779775 11.382597 15 C 4.926731 3.738703 3.287644 3.586629 10.941879 16 C 5.550120 4.224199 4.206891 3.991269 11.060366 17 C 6.150504 5.186701 5.149492 4.761813 11.237203 18 C 6.428517 5.862163 5.524188 5.009293 11.059015 19 C 5.680485 5.366196 4.757059 4.977183 11.295740 20 C 4.769381 4.270370 3.539583 4.481117 11.391526 21 C 5.780542 4.333615 3.761858 2.408442 9.953791 22 C 7.085793 5.394740 5.047689 1.301468 8.877383 23 C 9.194198 7.255915 7.183802 2.306865 7.768658 24 C 9.301900 7.567627 7.257865 1.376944 6.866000 25 C 10.628930 8.981061 8.587012 2.459193 5.390256 26 C 11.807173 10.040015 9.744831 3.736944 4.831834 27 C 13.040880 11.342269 10.981977 4.876445 3.509251 28 C 13.214941 11.691957 11.193968 5.074488 2.595237 29 C 12.181820 10.805301 10.209608 4.228919 3.510462 30 C 10.855488 9.431914 8.869719 2.845389 4.833228 31 C 14.573425 13.098173 12.564626 6.476474 1.159791 32 H 2.150476 2.100290 3.131220 8.565068 16.164015 33 H 2.150119 3.228136 2.129111 7.343437 14.526590 34 H 5.853177 4.201923 4.460168 4.102049 11.177035 35 H 7.467797 6.944375 6.606701 5.430359 10.758783 36 H 6.030863 4.880478 4.037372 2.570292 9.725806 37 H 10.054613 8.034038 8.076845 3.349663 7.731534 38 H 11.850389 9.953023 9.787403 4.090932 5.633239 39 H 13.950852 12.179308 11.880606 5.838995 3.490920 40 H 12.497842 11.280312 10.588994 4.861907 3.493137 41 H 10.078896 8.807519 8.150678 2.478408 5.649737 42 H 3.933202 3.307506 2.068397 4.962391 12.159556 43 H 4.154969 2.793131 2.085036 5.130884 12.479389 11 12 13 14 15 11 C 0.000000 12 C 2.092157 0.000000 13 C 3.480992 2.537418 0.000000 14 C 4.057257 3.614925 1.517758 0.000000 15 C 4.662035 4.124708 2.691156 1.570676 0.000000 16 C 5.049726 5.043669 3.894454 2.590595 1.479809 17 C 5.782915 5.747715 4.992597 3.828018 2.451824 18 C 6.360073 5.892271 5.311077 4.373045 2.813282 19 C 5.837657 4.978913 4.516245 3.893479 2.433461 20 C 4.888992 3.912972 3.184984 2.686304 1.470032 21 C 5.479274 4.794452 2.598790 1.469544 1.584042 22 C 6.612160 6.178166 3.885781 2.621241 2.680529 23 C 8.507219 8.408634 6.088448 4.794682 4.887632 24 C 8.798057 8.382205 6.045982 4.836343 4.719527 25 C 10.197218 9.653540 7.328639 6.190764 5.947850 26 C 11.284959 10.870372 8.493531 7.334541 7.187521 27 C 12.576117 12.063398 9.702487 8.585476 8.354979 28 C 12.883698 12.173575 9.895957 8.853017 8.476656 29 C 11.951620 11.107650 8.922965 7.939291 7.462636 30 C 10.587685 9.804376 7.595618 6.570099 6.132440 31 C 14.279853 13.510315 11.257048 10.248051 9.831867 32 H 1.080203 3.136216 4.463174 4.873810 5.430831 33 H 3.150208 1.079563 2.876742 4.063654 4.431597 34 H 5.116956 5.456701 4.160557 2.759517 2.219743 35 H 7.420972 6.943051 6.348357 5.372661 3.805404 36 H 5.952784 4.892975 2.757003 2.178428 2.211832 37 H 9.280728 9.332509 7.031592 5.735940 5.864774 38 H 11.217752 10.982141 8.579948 7.388737 7.383731 39 H 13.428853 12.998989 10.608294 9.477519 9.304190 40 H 12.375977 11.388687 9.316594 8.419484 7.843583 41 H 9.910725 8.999267 6.899720 5.948127 5.403770 42 H 4.145439 2.666267 1.086398 2.176399 2.905373 43 H 3.904063 3.175182 1.093001 2.120648 3.560882 16 17 18 19 20 16 C 0.000000 17 C 1.346399 0.000000 18 C 2.412867 1.449185 0.000000 19 C 2.772650 2.381072 1.350116 0.000000 20 C 2.440517 2.730526 2.350617 1.335754 0.000000 21 C 2.639624 3.732602 4.054863 3.638263 2.644947 22 C 3.100802 4.135015 4.640596 4.577964 3.861020 23 C 4.748701 5.590514 6.309121 6.614960 6.126466 24 C 4.819412 5.536495 5.946550 6.131898 5.729617 25 C 6.056278 6.587460 6.803114 7.013411 6.773106 26 C 7.171235 7.702824 8.028396 8.334808 8.100387 27 C 8.360171 8.779955 8.969987 9.279127 9.146568 28 C 8.592720 8.894510 8.856601 9.087339 9.061563 29 C 7.696594 7.957867 7.771082 7.899532 7.904218 30 C 6.388206 6.754380 6.668220 6.773008 6.673029 31 C 9.949530 10.175081 10.051548 10.286430 10.334592 32 H 5.578521 6.238071 6.942870 6.575215 5.731865 33 H 5.522856 6.137606 6.035538 4.945773 3.930665 34 H 1.082034 2.111733 3.398043 3.854517 3.429473 35 H 3.307181 2.186107 1.088457 2.159849 3.326936 36 H 3.478969 4.385701 4.370483 3.695226 2.711679 37 H 5.577217 6.363907 7.170059 7.581684 7.136641 38 H 7.269926 7.892069 8.398945 8.757976 8.443321 39 H 9.244557 9.674272 9.935530 10.295061 10.154429 40 H 8.157110 8.315467 7.942012 7.995295 8.094797 41 H 5.797203 6.124460 5.883698 5.863635 5.783299 42 H 4.304753 5.247015 5.269374 4.266084 2.962119 43 H 4.680923 5.880308 6.294738 5.549954 4.219307 21 22 23 24 25 21 C 0.000000 22 C 1.477153 0.000000 23 C 3.889246 2.423875 0.000000 24 C 3.612191 2.217251 1.367359 0.000000 25 C 4.863770 3.588606 2.539929 1.475897 0.000000 26 C 6.093499 4.721502 3.029758 2.508580 1.400429 27 C 7.278759 5.973956 4.411035 3.779784 2.421913 28 C 7.450191 6.309385 5.210517 4.270783 2.795020 29 C 6.490095 5.520762 4.950569 3.765075 2.421810 30 C 5.130566 4.135886 3.768302 2.485931 1.399889 31 C 8.828366 7.727490 6.621907 5.706215 4.230465 32 H 6.304978 7.325806 9.050348 9.461563 10.889511 33 H 5.010993 6.462677 8.797751 8.609919 9.786132 34 H 2.962572 3.079912 4.316049 4.690178 6.019535 35 H 4.885527 5.277257 6.696124 6.245335 6.910362 36 H 1.085143 2.128390 4.478822 3.909781 4.946446 37 H 4.932024 3.482960 1.080076 2.210874 2.943505 38 H 6.288640 4.841019 2.738706 2.738052 2.162304 39 H 8.220194 6.865899 5.072834 4.653786 3.404691 40 H 6.950830 6.156489 5.889949 4.632648 3.404650 41 H 4.480484 3.741654 4.033841 2.677736 2.146991 42 H 2.758369 4.154020 6.488017 6.216875 7.367279 43 H 3.076806 4.111407 6.090100 6.144404 7.429995 26 27 28 29 30 26 C 0.000000 27 C 1.385499 0.000000 28 C 2.408199 1.399635 0.000000 29 C 2.787589 2.425000 1.399015 0.000000 30 C 2.412719 2.787793 2.408279 1.386057 0.000000 31 C 3.720289 2.454083 1.435446 2.454698 3.721192 32 H 11.919409 13.236857 13.612963 12.730829 11.357107 33 H 11.056848 12.181274 12.176325 11.041205 9.793338 34 H 6.990251 8.252188 8.658467 7.906323 6.579242 35 H 8.089135 8.909347 8.703499 7.627780 6.657674 36 H 6.250215 7.318798 7.318954 6.247403 4.960177 37 H 2.923915 4.254136 5.283867 5.303706 4.304038 38 H 1.084356 2.131403 3.384877 3.871783 3.401476 39 H 2.147077 1.083965 2.156788 3.406799 3.871741 40 H 3.871656 3.406927 2.156191 1.084074 2.147689 41 H 3.391951 3.871096 3.392890 2.145205 1.083341 42 H 8.609916 9.730020 9.774223 8.704849 7.438292 43 H 8.498967 9.723567 10.003590 9.119319 7.804295 31 32 33 34 35 31 C 0.000000 32 H 15.022065 0.000000 33 H 13.465085 4.165620 0.000000 34 H 10.046661 5.512316 6.079455 0.000000 35 H 9.808617 7.970426 7.032385 4.190595 0.000000 36 H 8.636665 6.876038 4.876327 3.972017 5.134071 37 H 6.623877 9.745227 9.775805 5.018212 7.497373 38 H 4.583469 11.782915 11.262623 6.929047 8.530575 39 H 2.674934 14.052411 13.153515 9.056162 9.862324 40 H 2.676019 13.196865 11.227996 8.489856 7.721812 41 H 4.597152 10.724826 8.921466 6.142329 5.904442 42 H 11.081852 5.194616 2.573165 4.781403 6.252548 43 H 11.366354 4.810915 3.530130 4.758666 7.315550 36 37 38 39 40 36 H 0.000000 37 H 5.551284 0.000000 38 H 6.588953 2.281069 0.000000 39 H 8.308912 4.708384 2.454777 0.000000 40 H 6.577754 6.321361 4.955820 4.301701 0.000000 41 H 4.180383 4.774912 4.295211 4.955047 2.476677 42 H 2.493516 7.494854 8.824142 10.685848 8.982432 43 H 3.218092 6.969072 8.504721 10.575872 9.574965 41 42 43 41 H 0.000000 42 H 6.643229 0.000000 43 H 7.204020 1.776959 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3249919 0.0642612 0.0618947 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.0086514406 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2862.9745303589 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ 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-94797.chk" B after Tr= -0.000018 -0.000003 0.000002 Rot= 1.000000 0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36561243. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 1334. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3032 908. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1334. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 3338 1234. Error on total polarization charges = 0.00838 SCF Done: E(RwB97XD) = -1754.31092692 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 0.000001820 -0.000000305 0.000000139 2 9 -0.000000175 -0.000002453 -0.000000208 3 9 -0.000001345 0.000001163 0.000000028 4 8 0.000001447 0.000000728 0.000000432 5 1 0.000001708 0.000000587 -0.000000029 6 7 -0.000000035 0.000001899 0.000000258 7 7 0.000001783 0.000001088 0.000000080 8 7 0.000000029 0.000002014 0.000000279 9 7 -0.000000001 -0.000000092 -0.000000089 10 7 -0.000001718 -0.000001435 -0.000000334 11 6 0.000001052 0.000001470 0.000000079 12 6 0.000000530 0.000001724 0.000000099 13 6 0.000000298 0.000001846 0.000000145 14 6 0.000000440 0.000000469 0.000000024 15 6 -0.000000224 0.000000453 0.000000138 16 6 0.000000190 -0.000000993 0.000000049 17 6 -0.000000517 -0.000001357 -0.000000069 18 6 -0.000001414 -0.000001651 -0.000000237 19 6 -0.000001698 -0.000000461 -0.000000209 20 6 -0.000001289 0.000000246 -0.000000159 21 6 0.000000082 0.000000551 -0.000000108 22 6 0.000000299 0.000000192 0.000000097 23 6 0.000001337 -0.000000597 0.000000019 24 6 0.000000511 -0.000000451 0.000000039 25 6 0.000000080 -0.000000652 -0.000000006 26 6 0.000000581 -0.000000896 -0.000000005 27 6 0.000000205 -0.000001098 -0.000000146 28 6 -0.000000929 -0.000001031 -0.000000135 29 6 -0.000001388 -0.000000837 -0.000000154 30 6 -0.000000900 -0.000000544 -0.000000105 31 6 -0.000001053 -0.000001201 0.000000027 32 1 0.000001600 0.000001080 0.000000150 33 1 -0.000000711 0.000002509 0.000000081 34 1 0.000000804 -0.000001050 0.000000051 35 1 -0.000001958 -0.000001882 -0.000000343 36 1 -0.000000462 0.000001086 0.000000054 37 1 0.000001873 -0.000001060 0.000000102 38 1 0.000001335 -0.000001120 0.000000019 39 1 0.000000547 -0.000001428 -0.000000011 40 1 -0.000002105 -0.000000583 -0.000000192 41 1 -0.000001308 -0.000000270 -0.000000151 42 1 -0.000000308 0.000002107 0.000000079 43 1 0.000000987 0.000002236 0.000000223 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002509 RMS 0.000000973 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000304 RMS 0.000000067 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= -2.68D-11 DEPred=-3.21D-11 R= 8.37D-01 Trust test= 8.37D-01 RLast= 1.54D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 -1 -1 -1 -1 0 -1 -1 0 -1 ITU= 0 0 0 -1 0 -1 0 0 -1 -1 0 0 0 -1 0 -1 0 -1 -1 0 ITU= 0 0 -1 -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 0 0 0 -1 -1 -1 0 ITU= -1 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 Eigenvalues --- 0.00221 0.00268 0.00364 0.00982 0.01164 Eigenvalues --- 0.01276 0.01558 0.01590 0.01688 0.01818 Eigenvalues --- 0.01867 0.01975 0.01990 0.02057 0.02102 Eigenvalues --- 0.02117 0.02144 0.02158 0.02165 0.02198 Eigenvalues --- 0.02212 0.02226 0.02257 0.02274 0.02391 Eigenvalues --- 0.02466 0.02530 0.02553 0.02601 0.02808 Eigenvalues --- 0.03241 0.03550 0.05079 0.05411 0.05500 Eigenvalues --- 0.05827 0.06322 0.06630 0.07126 0.07309 Eigenvalues --- 0.07927 0.08263 0.09242 0.10426 0.12347 Eigenvalues --- 0.13162 0.15153 0.15855 0.15914 0.15969 Eigenvalues --- 0.15994 0.16002 0.16010 0.16038 0.16131 Eigenvalues --- 0.16734 0.17801 0.19288 0.20636 0.20838 Eigenvalues --- 0.22017 0.22683 0.22863 0.22987 0.23846 Eigenvalues --- 0.24036 0.24290 0.24661 0.24779 0.25018 Eigenvalues --- 0.25125 0.25535 0.25858 0.26033 0.28261 Eigenvalues --- 0.29539 0.30095 0.30459 0.30980 0.32474 Eigenvalues --- 0.33237 0.34041 0.34414 0.34843 0.35014 Eigenvalues --- 0.35158 0.35204 0.35291 0.35391 0.35418 Eigenvalues --- 0.35447 0.35474 0.35625 0.35705 0.35792 Eigenvalues --- 0.36005 0.36223 0.36906 0.40672 0.42211 Eigenvalues --- 0.42425 0.42616 0.44231 0.45842 0.46643 Eigenvalues --- 0.46832 0.47933 0.48364 0.49100 0.50498 Eigenvalues --- 0.51287 0.51421 0.52036 0.52742 0.53523 Eigenvalues --- 0.55032 0.56215 0.56862 0.58200 0.61259 Eigenvalues --- 0.64732 0.68179 1.28582 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 232 231 230 229 228 227 226 225 224 223 RFO step: Lambda=-8.60427362D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.49950 0.50050 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001206 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29304 -0.00000 -0.00000 -0.00000 -0.00000 3.29304 R2 3.24018 0.00000 0.00000 0.00000 0.00000 3.24018 R3 2.53678 0.00000 0.00000 0.00000 0.00000 2.53678 R4 2.55221 0.00000 0.00000 0.00000 0.00000 2.55221 R5 1.84800 0.00000 0.00000 0.00000 0.00000 1.84800 R6 2.60080 -0.00000 -0.00000 -0.00000 -0.00000 2.60080 R7 2.55997 -0.00000 -0.00000 -0.00000 -0.00000 2.55997 R8 2.49910 -0.00000 -0.00000 -0.00000 -0.00000 2.49910 R9 2.55995 0.00000 0.00000 0.00000 0.00000 2.55995 R10 2.49648 0.00000 0.00000 0.00000 0.00000 2.49648 R11 2.53354 0.00000 0.00000 0.00000 0.00000 2.53354 R12 2.74557 0.00000 -0.00000 -0.00000 -0.00000 2.74557 R13 2.45942 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0.00000 2.52421 R32 2.79141 0.00000 0.00000 -0.00000 0.00000 2.79141 R33 2.05062 0.00000 0.00000 0.00000 0.00000 2.05062 R34 2.58393 -0.00000 -0.00000 0.00000 -0.00000 2.58393 R35 2.04105 0.00000 0.00000 0.00000 0.00000 2.04105 R36 2.78904 -0.00000 -0.00000 0.00000 -0.00000 2.78904 R37 2.64643 -0.00000 -0.00000 0.00000 -0.00000 2.64643 R38 2.64541 -0.00000 -0.00000 0.00000 0.00000 2.64541 R39 2.61821 -0.00000 0.00000 -0.00000 -0.00000 2.61821 R40 2.04914 0.00000 0.00000 0.00000 0.00000 2.04914 R41 2.64493 -0.00000 0.00000 -0.00000 0.00000 2.64493 R42 2.04840 0.00000 0.00000 -0.00000 0.00000 2.04840 R43 2.64376 -0.00000 0.00000 -0.00000 -0.00000 2.64376 R44 2.71260 0.00000 0.00000 -0.00000 0.00000 2.71260 R45 2.61927 0.00000 0.00000 -0.00000 -0.00000 2.61927 R46 2.04860 0.00000 0.00000 0.00000 0.00000 2.04860 R47 2.04722 0.00000 0.00000 -0.00000 0.00000 2.04722 A1 1.55382 -0.00000 -0.00000 0.00000 -0.00000 1.55382 A2 1.86579 -0.00000 0.00000 -0.00000 0.00000 1.86579 A3 1.79398 0.00000 0.00000 0.00000 0.00000 1.79398 A4 1.79334 0.00000 0.00000 0.00000 0.00000 1.79334 A5 1.90975 -0.00000 -0.00000 -0.00000 -0.00000 1.90975 A6 2.09552 0.00000 -0.00000 -0.00000 -0.00000 2.09552 A7 2.27767 -0.00000 0.00000 0.00000 0.00000 2.27767 A8 1.94989 0.00000 -0.00000 0.00000 -0.00000 1.94989 A9 2.00092 -0.00000 -0.00000 -0.00000 -0.00000 2.00092 A10 2.15845 0.00000 -0.00000 0.00000 0.00000 2.15845 A11 2.12382 0.00000 0.00000 0.00000 0.00000 2.12382 A12 1.92676 -0.00000 -0.00000 -0.00000 -0.00000 1.92676 A13 2.21229 -0.00000 -0.00000 -0.00000 -0.00000 2.21229 A14 2.14413 0.00000 0.00000 0.00000 0.00000 2.14413 A15 1.92572 0.00000 -0.00000 -0.00000 -0.00000 1.92572 A16 1.88882 -0.00000 0.00000 0.00000 0.00000 1.88882 A17 1.90501 0.00000 -0.00000 -0.00000 -0.00000 1.90501 A18 1.96050 -0.00000 0.00000 0.00000 0.00000 1.96050 A19 1.87661 0.00000 -0.00000 -0.00000 -0.00000 1.87661 A20 1.90664 0.00000 0.00000 0.00000 0.00000 1.90664 A21 1.97503 0.00000 -0.00000 -0.00000 -0.00000 1.97503 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-0.00000 0.00000 0.00090 D110 3.14146 0.00000 0.00000 0.00000 0.00000 3.14146 D111 -3.13897 -0.00000 0.00000 -0.00000 0.00000 -3.13897 D112 0.00159 0.00000 0.00000 -0.00000 0.00000 0.00159 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000076 0.000006 NO RMS Displacement 0.000012 0.000004 NO Predicted change in Energy=-2.411071D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.698651 5.255607 7.297035 2 9 0 -1.098355 8.020891 3.889280 3 9 0 3.916393 9.708271 4.006321 4 8 0 3.114786 5.639112 4.848439 5 1 0 3.293417 5.419490 3.912394 6 7 0 5.245573 7.458522 0.932345 7 7 0 4.379158 6.034005 2.446604 8 7 0 4.970321 7.082080 3.068850 9 7 0 2.057553 7.509880 8.469819 10 7 0 -0.507735 9.397703 15.390464 11 6 0 4.568125 6.309404 1.168441 12 6 0 5.475840 7.918182 2.150790 13 6 0 4.955346 7.170356 4.518982 14 6 0 3.553391 6.928328 5.047690 15 6 0 2.441483 8.032681 4.942334 16 6 0 1.081356 7.560698 4.600109 17 6 0 0.135998 8.437695 4.212855 18 6 0 0.376381 9.857412 4.376413 19 6 0 1.664962 10.258639 4.339119 20 6 0 2.680462 9.398547 4.454185 21 6 0 3.101088 7.551026 6.299581 22 6 0 2.320472 6.882256 7.360414 23 6 0 1.044231 5.475807 8.866495 24 6 0 1.333881 6.725482 9.339874 25 6 0 0.939467 7.282817 10.648342 26 6 0 0.403396 6.470794 11.655539 27 6 0 0.027337 7.009767 12.875250 28 6 0 0.189735 8.380491 13.107030 29 6 0 0.730853 9.201250 12.111645 30 6 0 1.101370 8.651353 10.894483 31 6 0 -0.195994 8.943289 14.369954 32 1 0 4.204405 5.657430 0.387752 33 1 0 5.989679 8.831462 2.410301 34 1 0 0.851254 6.506417 4.679752 35 1 0 -0.454226 10.488470 4.687212 36 1 0 3.741228 8.326380 6.707725 37 1 0 0.481653 4.685465 9.341289 38 1 0 0.286170 5.404481 11.497230 39 1 0 -0.385522 6.374023 13.650077 40 1 0 0.857227 10.262461 12.293517 41 1 0 1.520962 9.280577 10.118823 42 1 0 5.341388 8.145039 4.803985 43 1 0 5.601836 6.391957 4.932259 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.204117 0.000000 3 F 5.964343 5.292321 0.000000 4 O 2.854494 4.933905 4.231996 0.000000 5 H 3.745121 5.104458 4.334808 0.977917 0.000000 6 N 7.612015 7.021763 4.034528 4.815215 4.104785 7 N 5.596222 6.002681 4.018345 2.742879 1.924838 8 N 5.649546 6.195426 2.981023 2.948237 2.507544 9 N 2.566316 5.585896 5.311406 4.210928 5.164031 10 N 9.355677 11.598348 12.217532 11.763671 12.728748 11 C 6.848652 6.514687 4.475558 4.012962 3.153745 12 C 6.916668 6.800951 3.013186 4.248063 3.756285 13 C 4.689339 6.145506 2.789849 2.416798 2.489074 14 C 3.361191 4.916742 2.990703 1.376282 1.906063 15 C 3.715986 3.693172 2.420555 2.488237 2.935189 16 C 3.601098 2.338417 3.605842 2.808736 3.154511 17 C 4.698907 1.342406 3.993546 4.136328 4.378257 18 C 5.608479 2.405194 3.562428 5.051309 5.331000 19 C 5.812119 3.584104 2.341496 4.868411 5.123605 20 C 5.119541 4.061591 1.350569 3.804921 4.062283 21 C 2.868917 4.864735 3.252303 2.400295 3.206103 22 C 1.742603 5.003363 4.667255 2.913136 3.869774 23 C 1.714631 5.986718 7.055803 4.523123 5.441059 24 C 2.542986 6.107605 6.634244 4.952253 5.916328 25 C 3.989636 7.098055 7.672116 6.408795 7.374690 26 C 4.706477 8.060573 9.018478 7.374276 8.331492 27 C 6.081682 9.112476 10.053089 8.708659 9.671042 28 C 6.767405 9.314258 9.923401 9.180164 10.146019 29 C 6.299619 8.505677 8.723590 8.433631 9.385956 30 C 4.982918 7.369474 7.515864 7.048553 7.999974 31 C 8.198467 10.559810 11.175948 10.608398 11.573837 32 H 7.360602 6.779817 5.439330 4.591877 3.648235 33 H 7.421578 7.285921 2.759454 4.939698 4.600833 34 H 3.022048 2.592191 4.483353 2.429866 2.781080 35 H 6.231285 2.672180 4.491618 6.023297 6.351357 36 H 3.734843 5.608789 3.039389 3.327278 4.057637 37 H 2.446451 6.583760 8.092460 5.294198 6.157736 38 H 4.433837 8.163542 9.370958 7.229284 8.159259 39 H 6.779069 9.924388 11.073650 9.500584 10.453143 40 H 7.123300 8.915163 8.851171 9.049923 9.981613 41 H 4.918784 6.874215 6.579035 6.601325 7.521260 42 H 5.275760 6.505566 2.260657 3.352522 3.523881 43 H 4.703010 6.973793 3.833538 2.599850 2.704554 6 7 8 9 10 6 N 0.000000 7 N 2.252311 0.000000 8 N 2.186807 1.354668 0.000000 9 N 8.184109 6.621720 6.151236 0.000000 10 N 15.681141 14.238669 13.681863 7.618392 0.000000 11 C 1.354677 1.321081 2.090537 7.813721 15.413237 12 C 1.322467 2.200077 1.340690 7.195938 14.604147 13 C 3.609881 2.432702 1.452894 4.911374 12.369133 14 C 4.481144 2.871821 2.438676 3.779775 11.382597 15 C 4.926722 3.738710 3.287645 3.586624 10.941873 16 C 5.550103 4.224201 4.206885 3.991266 11.060360 17 C 6.150470 5.186692 5.149478 4.761823 11.237213 18 C 6.428476 5.862152 5.524172 5.009313 11.059038 19 C 5.680452 5.366191 4.757049 4.977197 11.295754 20 C 4.769366 4.270374 3.539580 4.481116 11.391523 21 C 5.780536 4.333618 3.761857 2.408442 9.953792 22 C 7.085787 5.394743 5.047688 1.301468 8.877383 23 C 9.194192 7.255916 7.183800 2.306865 7.768658 24 C 9.301894 7.567630 7.257865 1.376944 6.866000 25 C 10.628923 8.981064 8.587012 2.459193 5.390256 26 C 11.807167 10.040018 9.744830 3.736943 4.831834 27 C 13.040873 11.342271 10.981977 4.876445 3.509251 28 C 13.214934 11.691961 11.193969 5.074488 2.595237 29 C 12.181813 10.805304 10.209610 4.228920 3.510462 30 C 10.855481 9.431918 8.869721 2.845390 4.833229 31 C 14.573418 13.098176 12.564627 6.476474 1.159791 32 H 2.150476 2.100290 3.131220 8.565066 16.164012 33 H 2.150119 3.228136 2.129111 7.343430 14.526584 34 H 5.853170 4.201931 4.460169 4.102037 11.177018 35 H 7.467752 6.944363 6.606686 5.430392 10.758822 36 H 6.030857 4.880480 4.037371 2.570294 9.725810 37 H 10.054607 8.034039 8.076843 3.349663 7.731533 38 H 11.850383 9.953024 9.787401 4.090931 5.633239 39 H 13.950845 12.179310 11.880605 5.838994 3.490920 40 H 12.497835 11.280316 10.588996 4.861907 3.493138 41 H 10.078888 8.807523 8.150680 2.478409 5.649737 42 H 3.933202 3.307506 2.068397 4.962393 12.159562 43 H 4.154972 2.793126 2.085035 5.130890 12.479400 11 12 13 14 15 11 C 0.000000 12 C 2.092157 0.000000 13 C 3.480992 2.537418 0.000000 14 C 4.057256 3.614921 1.517758 0.000000 15 C 4.662034 4.124700 2.691159 1.570679 0.000000 16 C 5.049717 5.043654 3.894451 2.590594 1.479808 17 C 5.782891 5.747688 4.992592 3.828016 2.451823 18 C 6.360044 5.892240 5.311075 4.373046 2.813282 19 C 5.837637 4.978886 4.516245 3.893482 2.433464 20 C 4.888987 3.912959 3.184985 2.686305 1.470031 21 C 5.479272 4.794446 2.598791 1.469544 1.584042 22 C 6.612158 6.178161 3.885782 2.621241 2.680528 23 C 8.507217 8.408629 6.088447 4.794681 4.887633 24 C 8.798055 8.382200 6.045984 4.836342 4.719524 25 C 10.197216 9.653536 7.328641 6.190764 5.947846 26 C 11.284957 10.870367 8.493532 7.334539 7.187518 27 C 12.576114 12.063393 9.702488 8.585475 8.354975 28 C 12.883695 12.173571 9.895961 8.853017 8.476650 29 C 11.951617 11.107646 8.922971 7.939292 7.462629 30 C 10.587682 9.804371 7.595624 6.570099 6.132433 31 C 14.279850 13.510311 11.257053 10.248051 9.831861 32 H 1.080203 3.136216 4.463174 4.873811 5.430832 33 H 3.150208 1.079563 2.876743 4.063649 4.431584 34 H 5.116957 5.456695 4.160557 2.759516 2.219743 35 H 7.420940 6.943018 6.348358 5.372666 3.805407 36 H 5.952782 4.892970 2.757003 2.178427 2.211831 37 H 9.280726 9.332504 7.031590 5.735939 5.864775 38 H 11.217750 10.982136 8.579946 7.388735 7.383730 39 H 13.428851 12.998984 10.608295 9.477518 9.304187 40 H 12.375974 11.388684 9.316602 8.419485 7.843575 41 H 9.910722 8.999263 6.899728 5.948128 5.403762 42 H 4.145440 2.666268 1.086398 2.176399 2.905377 43 H 3.904062 3.175186 1.093001 2.120648 3.560885 16 17 18 19 20 16 C 0.000000 17 C 1.346399 0.000000 18 C 2.412867 1.449183 0.000000 19 C 2.772652 2.381074 1.350117 0.000000 20 C 2.440517 2.730527 2.350616 1.335754 0.000000 21 C 2.639624 3.732608 4.054876 3.638274 2.644947 22 C 3.100803 4.135027 4.640615 4.577978 3.861021 23 C 4.748705 5.590531 6.309146 6.614978 6.126469 24 C 4.819411 5.536508 5.946574 6.131914 5.729617 25 C 6.056275 6.587472 6.803138 7.013427 6.773105 26 C 7.171235 7.702840 8.028424 8.334826 8.100387 27 C 8.360170 8.779970 8.970014 9.279145 9.146567 28 C 8.592715 8.894521 8.856625 9.087354 9.061561 29 C 7.696586 7.957874 7.771101 7.899545 7.904214 30 C 6.388198 6.754387 6.668240 6.773021 6.673026 31 C 9.949525 10.175092 10.051571 10.286445 10.334589 32 H 5.578514 6.238047 6.942841 6.575196 5.731862 33 H 5.522838 6.137576 6.035502 4.945741 3.930644 34 H 1.082034 2.111733 3.398042 3.854520 3.429475 35 H 3.307181 2.186106 1.088457 2.159849 3.326936 36 H 3.478970 4.385709 4.370499 3.695240 2.711679 37 H 5.577221 6.363925 7.170085 7.581702 7.136644 38 H 7.269929 7.892089 8.398975 8.757996 8.443322 39 H 9.244558 9.674290 9.935559 10.295080 10.154429 40 H 8.157099 8.315469 7.942028 7.995305 8.094792 41 H 5.797192 6.124462 5.883713 5.863644 5.783293 42 H 4.304753 5.247015 5.269377 4.266089 2.962122 43 H 4.680921 5.880303 6.294737 5.549957 4.219308 21 22 23 24 25 21 C 0.000000 22 C 1.477153 0.000000 23 C 3.889247 2.423875 0.000000 24 C 3.612191 2.217251 1.367359 0.000000 25 C 4.863770 3.588606 2.539929 1.475897 0.000000 26 C 6.093499 4.721502 3.029758 2.508580 1.400429 27 C 7.278759 5.973956 4.411035 3.779783 2.421913 28 C 7.450191 6.309385 5.210517 4.270783 2.795020 29 C 6.490096 5.520763 4.950569 3.765075 2.421810 30 C 5.130567 4.135887 3.768301 2.485931 1.399889 31 C 8.828367 7.727490 6.621907 5.706215 4.230465 32 H 6.304977 7.325805 9.050346 9.461561 10.889509 33 H 5.010985 6.462670 8.797745 8.609912 9.786126 34 H 2.962567 3.079904 4.316041 4.690166 6.019521 35 H 4.885547 5.277285 6.696161 6.245372 6.910402 36 H 1.085143 2.128390 4.478822 3.909783 4.946448 37 H 4.932024 3.482960 1.080076 2.210874 2.943505 38 H 6.288639 4.841018 2.738706 2.738052 2.162304 39 H 8.220193 6.865899 5.072834 4.653786 3.404691 40 H 6.950831 6.156490 5.889949 4.632648 3.404650 41 H 4.480486 3.741654 4.033840 2.677736 2.146991 42 H 2.758370 4.154021 6.488016 6.216876 7.367282 43 H 3.076808 4.111409 6.090099 6.144408 7.430001 26 27 28 29 30 26 C 0.000000 27 C 1.385499 0.000000 28 C 2.408199 1.399635 0.000000 29 C 2.787589 2.425000 1.399015 0.000000 30 C 2.412719 2.787793 2.408279 1.386057 0.000000 31 C 3.720289 2.454083 1.435446 2.454699 3.721193 32 H 11.919407 13.236855 13.612960 12.730825 11.357104 33 H 11.056841 12.181267 12.176319 11.041199 9.793332 34 H 6.990240 8.252175 8.658451 7.906305 6.579224 35 H 8.089180 8.909391 8.703539 7.627815 6.657709 36 H 6.250215 7.318800 7.318958 6.247409 4.960182 37 H 2.923915 4.254136 5.283866 5.303706 4.304037 38 H 1.084356 2.131403 3.384877 3.871783 3.401476 39 H 2.147077 1.083965 2.156788 3.406799 3.871741 40 H 3.871655 3.406926 2.156191 1.084074 2.147689 41 H 3.391951 3.871096 3.392890 2.145205 1.083341 42 H 8.609917 9.730021 9.774228 8.704856 7.438298 43 H 8.498970 9.723572 10.003599 9.119331 7.804306 31 32 33 34 35 31 C 0.000000 32 H 15.022062 0.000000 33 H 13.465079 4.165620 0.000000 34 H 10.046645 5.512319 6.079445 0.000000 35 H 9.808657 7.970392 7.032347 4.190594 0.000000 36 H 8.636669 6.876037 4.876319 3.972012 5.134095 37 H 6.623877 9.745226 9.775798 5.018207 7.497411 38 H 4.583469 11.782914 11.262615 6.929040 8.530621 39 H 2.674934 14.052410 13.153508 9.056151 9.862370 40 H 2.676019 13.196861 11.227990 8.489836 7.721843 41 H 4.597153 10.724822 8.921460 6.142309 5.904470 42 H 11.081858 5.194617 2.573165 4.781403 6.252555 43 H 11.366363 4.810913 3.530138 4.758664 7.315555 36 37 38 39 40 36 H 0.000000 37 H 5.551284 0.000000 38 H 6.588952 2.281070 0.000000 39 H 8.308912 4.708384 2.454778 0.000000 40 H 6.577761 6.321360 4.955820 4.301701 0.000000 41 H 4.180391 4.774911 4.295211 4.955047 2.476678 42 H 2.493516 7.494852 8.824139 10.685848 8.982442 43 H 3.218095 6.969070 8.504720 10.575875 9.574979 41 42 43 41 H 0.000000 42 H 6.643238 0.000000 43 H 7.204034 1.776959 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3249920 0.0642612 0.0618947 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.0086637911 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2862.9745427111 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ 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-94797.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= 36561243. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 193. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2034 758. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1610. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3142 1149. Error on total polarization charges = 0.00838 SCF Done: E(RwB97XD) = -1754.31092692 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 0.000001545 -0.000000352 0.000000085 2 9 -0.000000194 -0.000002449 -0.000000157 3 9 -0.000001290 0.000001098 -0.000000096 4 8 0.000001509 0.000000605 0.000000109 5 1 0.000001646 0.000000579 0.000000167 6 7 0.000000487 0.000001796 0.000000071 7 7 0.000001208 0.000001359 0.000000172 8 7 0.000000442 0.000001785 0.000000130 9 7 0.000000007 -0.000000025 0.000000057 10 7 -0.000001594 -0.000001439 -0.000000286 11 6 0.000001103 0.000001340 0.000000239 12 6 -0.000000008 0.000002014 0.000000170 13 6 0.000000346 0.000001839 0.000000178 14 6 0.000000363 0.000000787 0.000000034 15 6 -0.000000073 0.000000067 0.000000086 16 6 0.000000051 -0.000000841 -0.000000092 17 6 -0.000000391 -0.000001612 -0.000000156 18 6 -0.000001430 -0.000001252 -0.000000179 19 6 -0.000001904 -0.000000566 -0.000000122 20 6 -0.000001226 0.000000250 -0.000000103 21 6 0.000000136 0.000000645 0.000000002 22 6 0.000000432 0.000000170 0.000000082 23 6 0.000001423 -0.000000632 0.000000050 24 6 0.000000494 -0.000000434 0.000000019 25 6 0.000000058 -0.000000635 -0.000000031 26 6 0.000000591 -0.000000949 -0.000000098 27 6 0.000000120 -0.000001256 -0.000000085 28 6 -0.000000801 -0.000001099 -0.000000254 29 6 -0.000001267 -0.000000649 -0.000000209 30 6 -0.000000892 -0.000000630 -0.000000138 31 6 -0.000001326 -0.000001107 0.000000156 32 1 0.000001638 0.000001069 0.000000180 33 1 -0.000000685 0.000002434 0.000000098 34 1 0.000000854 -0.000001043 -0.000000029 35 1 -0.000001888 -0.000001979 -0.000000214 36 1 -0.000000491 0.000001090 0.000000061 37 1 0.000001907 -0.000001037 0.000000075 38 1 0.000001288 -0.000001048 0.000000032 39 1 0.000000518 -0.000001411 -0.000000024 40 1 -0.000002063 -0.000000609 -0.000000167 41 1 -0.000001295 -0.000000276 -0.000000110 42 1 -0.000000305 0.000002113 0.000000095 43 1 0.000000954 0.000002288 0.000000203 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002449 RMS 0.000000961 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 0.000000067 Search for a local minimum. Step number 233 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 233 DE= -7.73D-12 DEPred=-2.41D-11 R= 3.21D-01 Trust test= 3.21D-01 RLast= 7.70D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 -1 -1 -1 -1 0 -1 -1 0 ITU= -1 0 0 0 -1 0 -1 0 0 -1 -1 0 0 0 -1 0 -1 0 -1 -1 ITU= 0 0 0 -1 -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 0 0 0 -1 -1 -1 ITU= 0 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 Eigenvalues --- 0.00221 0.00268 0.00364 0.00982 0.01164 Eigenvalues --- 0.01276 0.01558 0.01590 0.01688 0.01818 Eigenvalues --- 0.01867 0.01975 0.01990 0.02057 0.02102 Eigenvalues --- 0.02117 0.02144 0.02158 0.02165 0.02198 Eigenvalues --- 0.02212 0.02226 0.02257 0.02274 0.02391 Eigenvalues --- 0.02466 0.02530 0.02553 0.02601 0.02808 Eigenvalues --- 0.03241 0.03550 0.05079 0.05411 0.05500 Eigenvalues --- 0.05827 0.06322 0.06630 0.07126 0.07309 Eigenvalues --- 0.07927 0.08263 0.09242 0.10426 0.12347 Eigenvalues --- 0.13162 0.15153 0.15855 0.15914 0.15969 Eigenvalues --- 0.15994 0.16002 0.16010 0.16038 0.16131 Eigenvalues --- 0.16734 0.17801 0.19288 0.20636 0.20838 Eigenvalues --- 0.22017 0.22683 0.22863 0.22987 0.23846 Eigenvalues --- 0.24036 0.24290 0.24661 0.24779 0.25018 Eigenvalues --- 0.25125 0.25535 0.25858 0.26033 0.28261 Eigenvalues --- 0.29539 0.30095 0.30459 0.30981 0.32474 Eigenvalues --- 0.33237 0.34041 0.34414 0.34843 0.35014 Eigenvalues --- 0.35158 0.35204 0.35291 0.35391 0.35418 Eigenvalues --- 0.35447 0.35474 0.35625 0.35705 0.35792 Eigenvalues --- 0.36005 0.36223 0.36906 0.40672 0.42211 Eigenvalues --- 0.42425 0.42616 0.44231 0.45842 0.46643 Eigenvalues --- 0.46832 0.47933 0.48364 0.49100 0.50498 Eigenvalues --- 0.51287 0.51421 0.52036 0.52742 0.53523 Eigenvalues --- 0.55032 0.56215 0.56862 0.58200 0.61259 Eigenvalues --- 0.64732 0.68179 1.28582 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 233 232 231 230 229 228 227 226 225 224 RFO step: Lambda=-7.95529705D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.21486822D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004078 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29304 0.00000 0.00000 0.00000 0.00000 3.29304 R2 3.24018 0.00000 0.00000 -0.00000 -0.00000 3.24018 R3 2.53678 0.00000 0.00000 -0.00000 -0.00000 2.53678 R4 2.55221 0.00000 0.00000 -0.00000 -0.00000 2.55220 R5 1.84800 0.00000 0.00000 -0.00000 -0.00000 1.84800 R6 2.60080 -0.00000 0.00000 0.00000 0.00000 2.60080 R7 2.55997 0.00000 0.00000 0.00000 0.00000 2.55997 R8 2.49910 0.00000 0.00000 0.00000 0.00000 2.49910 R9 2.55995 -0.00000 0.00000 -0.00000 -0.00000 2.55995 R10 2.49648 -0.00000 0.00000 -0.00000 -0.00000 2.49648 R11 2.53354 -0.00000 0.00000 -0.00000 -0.00000 2.53354 R12 2.74557 -0.00000 0.00000 0.00000 0.00000 2.74557 R13 2.45942 -0.00000 0.00000 0.00000 0.00000 2.45942 R14 2.60205 -0.00000 0.00000 -0.00000 -0.00000 2.60205 R15 2.19169 -0.00000 0.00000 0.00000 0.00000 2.19169 R16 2.04129 0.00000 0.00000 -0.00000 -0.00000 2.04129 R17 2.04008 0.00000 0.00000 0.00000 0.00000 2.04008 R18 2.86815 -0.00000 0.00000 -0.00000 -0.00000 2.86815 R19 2.05300 0.00000 0.00000 0.00000 0.00000 2.05300 R20 2.06547 0.00000 0.00000 -0.00000 -0.00000 2.06547 R21 2.96815 0.00000 0.00000 -0.00001 -0.00001 2.96814 R22 2.77704 -0.00000 0.00000 0.00000 0.00000 2.77704 R23 2.79643 0.00000 0.00000 0.00000 0.00000 2.79643 R24 2.77796 0.00000 0.00000 0.00000 0.00000 2.77796 R25 2.99340 -0.00000 0.00000 0.00000 0.00000 2.99341 R26 2.54433 -0.00000 0.00000 -0.00000 -0.00000 2.54432 R27 2.04475 0.00000 0.00000 -0.00000 -0.00000 2.04475 R28 2.73856 0.00000 0.00000 0.00000 0.00000 2.73856 R29 2.55135 -0.00000 0.00000 -0.00000 -0.00000 2.55135 R30 2.05689 -0.00000 0.00000 -0.00000 -0.00000 2.05688 R31 2.52421 0.00000 0.00000 -0.00000 -0.00000 2.52421 R32 2.79141 0.00000 0.00000 -0.00000 -0.00000 2.79141 R33 2.05062 0.00000 0.00000 -0.00000 -0.00000 2.05062 R34 2.58393 -0.00000 0.00000 0.00000 0.00000 2.58393 R35 2.04105 -0.00000 0.00000 -0.00000 -0.00000 2.04105 R36 2.78904 -0.00000 0.00000 0.00000 0.00000 2.78904 R37 2.64643 -0.00000 0.00000 0.00000 0.00000 2.64643 R38 2.64541 -0.00000 0.00000 0.00000 0.00000 2.64541 R39 2.61821 0.00000 0.00000 0.00000 0.00000 2.61821 R40 2.04914 -0.00000 0.00000 -0.00000 -0.00000 2.04913 R41 2.64493 0.00000 0.00000 0.00000 0.00000 2.64493 R42 2.04840 0.00000 0.00000 -0.00000 -0.00000 2.04840 R43 2.64376 0.00000 0.00000 0.00000 0.00000 2.64376 R44 2.71260 0.00000 0.00000 0.00000 0.00000 2.71260 R45 2.61927 0.00000 0.00000 0.00000 0.00000 2.61927 R46 2.04860 0.00000 0.00000 -0.00000 -0.00000 2.04860 R47 2.04722 0.00000 0.00000 -0.00000 -0.00000 2.04722 A1 1.55382 -0.00000 0.00000 0.00000 0.00000 1.55382 A2 1.86579 0.00000 0.00000 -0.00000 -0.00000 1.86579 A3 1.79398 -0.00000 0.00000 -0.00000 -0.00000 1.79398 A4 1.79334 -0.00000 0.00000 -0.00000 -0.00000 1.79334 A5 1.90975 0.00000 0.00000 0.00000 0.00000 1.90975 A6 2.09552 -0.00000 0.00000 0.00000 0.00000 2.09552 A7 2.27767 -0.00000 0.00000 -0.00000 -0.00000 2.27767 A8 1.94989 0.00000 0.00000 0.00000 0.00000 1.94989 A9 2.00092 0.00000 0.00000 0.00000 0.00000 2.00092 A10 2.15845 -0.00000 0.00000 0.00000 0.00000 2.15845 A11 2.12382 0.00000 0.00000 -0.00000 -0.00000 2.12382 A12 1.92676 0.00000 0.00000 0.00000 0.00000 1.92676 A13 2.21229 -0.00000 0.00000 0.00000 0.00000 2.21229 A14 2.14413 -0.00000 0.00000 -0.00000 -0.00000 2.14413 A15 1.92572 0.00000 0.00000 0.00000 0.00000 1.92572 A16 1.88882 -0.00000 0.00000 -0.00000 -0.00000 1.88882 A17 1.90501 -0.00000 0.00000 0.00000 0.00000 1.90501 A18 1.96050 -0.00000 0.00000 -0.00000 -0.00000 1.96050 A19 1.87661 -0.00000 0.00000 0.00000 0.00000 1.87661 A20 1.90664 0.00000 0.00000 -0.00000 -0.00000 1.90664 A21 1.97503 -0.00000 0.00000 0.00000 0.00000 1.97503 A22 2.00789 -0.00000 0.00000 -0.00000 -0.00000 2.00789 A23 2.00664 0.00000 0.00000 -0.00000 -0.00000 2.00664 A24 2.11579 0.00000 0.00000 0.00000 0.00000 2.11580 A25 2.11004 -0.00000 0.00000 -0.00000 -0.00000 2.11004 A26 2.02853 -0.00000 0.00000 0.00001 0.00001 2.02854 A27 2.16575 0.00000 0.00000 0.00000 0.00000 2.16576 A28 1.94870 -0.00000 0.00000 -0.00000 -0.00000 1.94870 A29 2.07590 0.00000 0.00000 0.00000 0.00000 2.07590 A30 2.09365 0.00000 0.00000 -0.00001 -0.00001 2.09364 A31 2.09915 0.00000 0.00000 -0.00000 -0.00000 2.09915 A32 2.08197 -0.00000 0.00000 -0.00000 -0.00000 2.08197 A33 2.10193 -0.00000 0.00000 0.00000 0.00000 2.10193 A34 2.10913 -0.00000 0.00000 0.00000 0.00000 2.10913 A35 2.07591 0.00000 0.00000 -0.00000 -0.00000 2.07591 A36 2.08196 -0.00000 0.00000 -0.00000 -0.00000 2.08196 A37 2.03346 -0.00000 0.00000 -0.00000 -0.00000 2.03346 A38 2.06421 -0.00000 0.00000 0.00000 0.00000 2.06421 A39 2.16992 0.00000 0.00000 0.00000 0.00000 2.16992 A40 2.13159 0.00000 0.00000 0.00000 0.00000 2.13160 A41 2.06231 0.00000 0.00000 0.00000 0.00000 2.06232 A42 2.11704 0.00000 0.00000 0.00000 0.00000 2.11704 A43 2.09820 -0.00000 0.00000 -0.00000 -0.00000 2.09819 A44 2.19272 0.00000 0.00000 0.00000 0.00000 2.19273 A45 2.02819 0.00000 0.00000 0.00000 0.00000 2.02819 A46 2.13288 -0.00000 0.00000 0.00000 0.00000 2.13288 A47 1.92906 0.00000 0.00000 0.00000 0.00000 1.92906 A48 1.94456 -0.00000 0.00000 -0.00000 -0.00000 1.94456 A49 1.99223 -0.00000 0.00000 -0.00000 -0.00000 1.99223 A50 2.19576 0.00000 0.00000 0.00000 0.00000 2.19576 A51 2.09509 -0.00000 0.00000 -0.00000 -0.00000 2.09509 A52 1.93201 0.00000 0.00000 0.00000 0.00000 1.93201 A53 2.10273 -0.00000 0.00000 -0.00000 -0.00000 2.10273 A54 2.24839 -0.00000 0.00000 0.00000 0.00000 2.24839 A55 1.99678 -0.00000 0.00000 -0.00000 -0.00000 1.99678 A56 2.07776 -0.00000 0.00000 -0.00000 -0.00000 2.07776 A57 2.20861 0.00000 0.00000 0.00000 0.00000 2.20861 A58 2.11876 0.00000 0.00000 0.00000 0.00000 2.11876 A59 2.08765 -0.00000 0.00000 -0.00000 -0.00000 2.08764 A60 2.07678 0.00000 0.00000 -0.00000 -0.00000 2.07678 A61 2.10771 0.00000 0.00000 0.00000 0.00000 2.10771 A62 2.10200 0.00000 0.00000 0.00000 0.00000 2.10200 A63 2.07341 -0.00000 0.00000 -0.00000 -0.00000 2.07341 A64 2.08894 -0.00000 0.00000 -0.00000 -0.00000 2.08894 A65 2.09960 0.00000 0.00000 -0.00000 -0.00000 2.09960 A66 2.09463 -0.00000 0.00000 0.00000 0.00000 2.09463 A67 2.09625 -0.00000 0.00000 -0.00000 -0.00000 2.09625 A68 2.09265 0.00000 0.00000 0.00000 0.00000 2.09265 A69 2.09428 0.00000 0.00000 -0.00000 -0.00000 2.09428 A70 2.08913 -0.00000 0.00000 -0.00000 -0.00000 2.08913 A71 2.09442 -0.00000 0.00000 0.00000 0.00000 2.09442 A72 2.09963 0.00000 0.00000 -0.00000 -0.00000 2.09963 A73 2.10754 0.00000 0.00000 0.00000 0.00000 2.10754 A74 2.07912 -0.00000 0.00000 0.00000 0.00000 2.07912 A75 2.09653 -0.00000 0.00000 -0.00000 -0.00000 2.09653 A76 3.14130 0.00000 0.00000 0.00000 0.00000 3.14130 A77 3.14161 -0.00000 0.00000 0.00000 0.00000 3.14161 D1 0.00755 0.00000 0.00000 0.00000 0.00000 0.00755 D2 3.13403 0.00000 0.00000 0.00001 0.00001 3.13404 D3 -0.00857 -0.00000 0.00000 -0.00000 -0.00000 -0.00857 D4 3.12222 -0.00000 0.00000 0.00000 0.00000 3.12223 D5 -0.84982 -0.00000 0.00000 -0.00001 -0.00001 -0.84983 D6 1.68634 0.00000 0.00000 -0.00001 -0.00001 1.68633 D7 2.90928 0.00000 0.00000 -0.00001 -0.00001 2.90928 D8 -0.00811 -0.00000 0.00000 -0.00000 -0.00000 -0.00811 D9 3.13417 -0.00000 0.00000 -0.00000 -0.00000 3.13417 D10 0.00724 0.00000 0.00000 0.00000 0.00000 0.00725 D11 -3.13091 -0.00000 0.00000 -0.00000 -0.00000 -3.13091 D12 -0.00063 0.00000 0.00000 0.00000 0.00000 -0.00063 D13 3.11945 0.00000 0.00000 0.00001 0.00001 3.11946 D14 0.00553 -0.00000 0.00000 -0.00000 -0.00000 0.00553 D15 -3.13674 -0.00000 0.00000 -0.00000 -0.00000 -3.13674 D16 -0.00442 -0.00000 0.00000 -0.00000 -0.00000 -0.00442 D17 3.13389 0.00000 0.00000 0.00000 0.00000 3.13389 D18 -3.12153 -0.00000 0.00000 -0.00001 -0.00001 -3.12154 D19 0.01678 -0.00000 0.00000 -0.00000 -0.00000 0.01678 D20 -0.84183 0.00000 0.00000 0.00001 0.00001 -0.84181 D21 -2.99326 -0.00000 0.00000 0.00002 0.00002 -2.99325 D22 1.21666 0.00000 0.00000 0.00002 0.00002 1.21667 D23 2.27308 0.00000 0.00000 0.00002 0.00002 2.27310 D24 0.12165 0.00000 0.00000 0.00002 0.00002 0.12167 D25 -1.95162 0.00000 0.00000 0.00002 0.00002 -1.95160 D26 -0.00427 -0.00000 0.00000 -0.00000 -0.00000 -0.00427 D27 -3.13171 -0.00000 0.00000 -0.00001 -0.00001 -3.13172 D28 -0.00262 -0.00000 0.00000 0.00000 0.00000 -0.00262 D29 -3.13488 0.00000 0.00000 -0.00000 -0.00000 -3.13488 D30 1.17193 -0.00000 0.00000 0.00000 0.00000 1.17193 D31 -1.32245 -0.00000 0.00000 0.00000 0.00000 -1.32245 D32 -2.62784 -0.00000 0.00000 -0.00000 -0.00000 -2.62784 D33 -3.00211 0.00000 0.00000 0.00000 0.00000 -3.00211 D34 0.78669 0.00000 0.00000 -0.00000 -0.00000 0.78669 D35 -0.51870 -0.00000 0.00000 -0.00000 -0.00000 -0.51870 D36 -0.90393 0.00000 0.00000 0.00000 0.00000 -0.90393 D37 2.88488 -0.00000 0.00000 -0.00000 -0.00000 2.88488 D38 1.57949 -0.00000 0.00000 -0.00000 -0.00000 1.57949 D39 -0.03445 0.00000 0.00000 -0.00000 -0.00000 -0.03445 D40 -2.58445 0.00000 0.00000 -0.00001 -0.00001 -2.58446 D41 2.44869 0.00000 0.00000 0.00000 0.00000 2.44869 D42 -0.10131 0.00000 0.00000 -0.00001 -0.00001 -0.10132 D43 0.07857 -0.00000 0.00000 0.00000 0.00000 0.07858 D44 2.67211 -0.00000 0.00000 0.00000 0.00000 2.67211 D45 -2.39380 -0.00000 0.00000 0.00000 0.00000 -2.39380 D46 0.19973 0.00000 0.00000 0.00000 0.00000 0.19974 D47 -2.89634 -0.00000 0.00000 -0.00002 -0.00002 -2.89636 D48 0.26215 -0.00000 0.00000 -0.00002 -0.00002 0.26212 D49 -0.27480 -0.00000 0.00000 -0.00001 -0.00001 -0.27481 D50 2.88369 -0.00000 0.00000 -0.00001 -0.00001 2.88367 D51 2.28129 -0.00000 0.00000 -0.00003 -0.00003 2.28127 D52 -0.84340 -0.00000 0.00000 -0.00003 -0.00003 -0.84343 D53 0.05891 0.00000 0.00000 0.00003 0.00003 0.05894 D54 3.08813 0.00000 0.00000 0.00003 0.00003 3.08816 D55 -2.51432 0.00000 0.00000 0.00002 0.00002 -2.51430 D56 0.51491 0.00000 0.00000 0.00002 0.00002 0.51492 D57 1.21946 0.00000 0.00000 0.00003 0.00003 1.21949 D58 -2.03450 0.00000 0.00000 0.00003 0.00003 -2.03447 D59 -0.22433 -0.00000 0.00000 0.00001 0.00001 -0.22432 D60 -2.56577 -0.00000 0.00000 0.00001 0.00001 -2.56576 D61 2.28271 -0.00000 0.00000 -0.00001 -0.00001 2.28270 D62 -0.05874 -0.00000 0.00000 -0.00001 -0.00001 -0.05875 D63 3.13203 0.00000 0.00000 0.00000 0.00000 3.13204 D64 -0.20393 -0.00000 0.00000 0.00000 0.00000 -0.20393 D65 -0.02665 0.00000 0.00000 0.00000 0.00000 -0.02665 D66 2.92057 -0.00000 0.00000 0.00000 0.00000 2.92057 D67 -2.83768 -0.00000 0.00000 0.00001 0.00001 -2.83768 D68 0.48450 0.00000 0.00000 0.00001 0.00001 0.48451 D69 0.49456 0.00000 0.00000 0.00000 0.00000 0.49457 D70 -2.46644 0.00000 0.00000 0.00001 0.00001 -2.46643 D71 -0.25982 -0.00000 0.00000 -0.00000 -0.00000 -0.25982 D72 2.68904 -0.00000 0.00000 -0.00000 -0.00000 2.68903 D73 2.77081 -0.00000 0.00000 -0.00001 -0.00001 2.77080 D74 -0.25483 -0.00000 0.00000 -0.00001 -0.00001 -0.25484 D75 -0.06912 -0.00000 0.00000 -0.00004 -0.00004 -0.06916 D76 3.05654 -0.00000 0.00000 -0.00004 -0.00004 3.05651 D77 1.26325 -0.00000 0.00000 -0.00004 -0.00004 1.26321 D78 -1.89427 -0.00000 0.00000 -0.00004 -0.00004 -1.89430 D79 -2.68464 -0.00000 0.00000 -0.00004 -0.00004 -2.68468 D80 0.44102 -0.00000 0.00000 -0.00004 -0.00004 0.44099 D81 0.00825 0.00000 0.00000 -0.00000 -0.00000 0.00825 D82 3.13969 0.00000 0.00000 0.00000 0.00000 3.13969 D83 -3.12139 0.00000 0.00000 -0.00000 -0.00000 -3.12139 D84 0.01005 -0.00000 0.00000 -0.00000 -0.00000 0.01005 D85 -2.95310 -0.00000 0.00000 -0.00002 -0.00002 -2.95313 D86 0.18895 -0.00000 0.00000 -0.00002 -0.00002 0.18893 D87 0.19907 -0.00000 0.00000 -0.00003 -0.00003 0.19904 D88 -2.94206 -0.00000 0.00000 -0.00002 -0.00002 -2.94209 D89 -3.13228 -0.00000 0.00000 -0.00000 -0.00000 -3.13228 D90 0.02182 -0.00000 0.00000 -0.00000 -0.00000 0.02182 D91 0.00885 0.00000 0.00000 -0.00000 -0.00000 0.00885 D92 -3.12023 -0.00000 0.00000 -0.00000 -0.00000 -3.12024 D93 3.13425 0.00000 0.00000 0.00000 0.00000 3.13425 D94 -0.00632 0.00000 0.00000 0.00000 0.00000 -0.00632 D95 -0.00689 0.00000 0.00000 0.00000 0.00000 -0.00689 D96 3.13573 -0.00000 0.00000 0.00000 0.00000 3.13573 D97 -0.00478 -0.00000 0.00000 0.00000 0.00000 -0.00478 D98 -3.14010 -0.00000 0.00000 -0.00000 -0.00000 -3.14010 D99 3.12451 -0.00000 0.00000 0.00000 0.00000 3.12451 D100 -0.01082 0.00000 0.00000 0.00000 0.00000 -0.01082 D101 -0.00135 0.00000 0.00000 0.00000 0.00000 -0.00135 D102 -3.13954 0.00000 0.00000 0.00000 0.00000 -3.13954 D103 3.13399 0.00000 0.00000 0.00000 0.00000 3.13399 D104 -0.00420 0.00000 0.00000 0.00000 0.00000 -0.00420 D105 0.00328 0.00000 0.00000 -0.00000 -0.00000 0.00328 D106 -3.14003 0.00000 0.00000 -0.00000 -0.00000 -3.14003 D107 3.14146 -0.00000 0.00000 -0.00000 -0.00000 3.14146 D108 -0.00185 0.00000 0.00000 -0.00000 -0.00000 -0.00185 D109 0.00090 -0.00000 0.00000 -0.00000 -0.00000 0.00090 D110 3.14146 0.00000 0.00000 -0.00000 -0.00000 3.14146 D111 -3.13897 -0.00000 0.00000 -0.00000 -0.00000 -3.13897 D112 0.00159 0.00000 0.00000 -0.00000 -0.00000 0.00159 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000206 0.000006 NO RMS Displacement 0.000041 0.000004 NO Predicted change in Energy=-3.073678D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.698597 5.255630 7.297013 2 9 0 -1.098371 8.020850 3.889248 3 9 0 3.916353 9.708276 4.006283 4 8 0 3.114797 5.639115 4.848445 5 1 0 3.293434 5.419490 3.912402 6 7 0 5.245629 7.458513 0.932361 7 7 0 4.379179 6.034014 2.446619 8 7 0 4.970336 7.082092 3.068865 9 7 0 2.057541 7.509886 8.469817 10 7 0 -0.507664 9.397691 15.390496 11 6 0 4.568172 6.309399 1.168456 12 6 0 5.475873 7.918184 2.150807 13 6 0 4.955342 7.170380 4.518997 14 6 0 3.553383 6.928339 5.047690 15 6 0 2.441465 8.032673 4.942312 16 6 0 1.081344 7.560676 4.600076 17 6 0 0.135977 8.437665 4.212830 18 6 0 0.376344 9.857385 4.376403 19 6 0 1.664920 10.258622 4.339108 20 6 0 2.680431 9.398542 4.454162 21 6 0 3.101059 7.551039 6.299572 22 6 0 2.320444 6.882268 7.360404 23 6 0 1.044189 5.475826 8.866479 24 6 0 1.333862 6.725491 9.339869 25 6 0 0.939464 7.282821 10.648344 26 6 0 0.403359 6.470803 11.655527 27 6 0 0.027318 7.009772 12.875246 28 6 0 0.189769 8.380487 13.107047 29 6 0 0.730921 9.201240 12.111676 30 6 0 1.101419 8.651348 10.894507 31 6 0 -0.195942 8.943280 14.369979 32 1 0 4.204464 5.657418 0.387767 33 1 0 5.989712 8.831464 2.410318 34 1 0 0.851257 6.506391 4.679705 35 1 0 -0.454268 10.488430 4.687214 36 1 0 3.741184 8.326406 6.707717 37 1 0 0.481603 4.685486 9.341269 38 1 0 0.286090 5.404498 11.497201 39 1 0 -0.385569 6.374033 13.650061 40 1 0 0.857336 10.262443 12.293564 41 1 0 1.521037 9.280567 10.118857 42 1 0 5.341368 8.145070 4.803995 43 1 0 5.601837 6.391993 4.932288 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.204069 0.000000 3 F 5.964345 5.292312 0.000000 4 O 2.854500 4.933914 4.231998 0.000000 5 H 3.745123 5.104465 4.334804 0.977917 0.000000 6 N 7.612025 7.021805 4.034527 4.815222 4.104792 7 N 5.596225 6.002687 4.018329 2.742877 1.924838 8 N 5.649556 6.195443 2.981020 2.948239 2.507548 9 N 2.566316 5.585918 5.311425 4.210928 5.164031 10 N 9.355679 11.598419 12.217557 11.763672 12.728750 11 C 6.848657 6.514713 4.475544 4.012966 3.153749 12 C 6.916679 6.800986 3.013192 4.248069 3.756292 13 C 4.689353 6.145513 2.789855 2.416799 2.489078 14 C 3.361197 4.916746 2.990706 1.376283 1.906063 15 C 3.715971 3.693173 2.420556 2.488234 2.935181 16 C 3.601070 2.338417 3.605836 2.808739 3.154507 17 C 4.698863 1.342406 3.993540 4.136334 4.378261 18 C 5.608428 2.405195 3.562428 5.051312 5.331006 19 C 5.812080 3.584101 2.341496 4.868410 5.123606 20 C 5.119523 4.061589 1.350568 3.804921 4.062281 21 C 2.868918 4.864730 3.252314 2.400295 3.206102 22 C 1.742603 5.003358 4.667266 2.913137 3.869774 23 C 1.714631 5.986697 7.055811 4.523127 5.441062 24 C 2.542986 6.107616 6.634260 4.952255 5.916329 25 C 3.989637 7.098086 7.672135 6.408796 7.374692 26 C 4.706477 8.060578 9.018497 7.374278 8.331493 27 C 6.081683 9.112497 10.053110 8.708661 9.671043 28 C 6.767406 9.314314 9.923425 9.180165 10.146021 29 C 6.299620 8.505760 8.723615 8.433631 9.385958 30 C 4.982919 7.369549 7.515888 7.048553 7.999976 31 C 8.198468 10.559875 11.175973 10.608398 11.573839 32 H 7.360604 6.779841 5.439312 4.591879 3.648238 33 H 7.421593 7.285963 2.759478 4.939705 4.600840 34 H 3.022034 2.592192 4.483345 2.429867 2.781067 35 H 6.231218 2.672184 4.491619 6.023295 6.351359 36 H 3.734849 5.608781 3.039407 3.327279 4.057637 37 H 2.446450 6.583730 8.092466 5.294203 6.157739 38 H 4.433838 8.163515 9.370975 7.229287 8.159260 39 H 6.779070 9.924392 11.073670 9.500585 10.453144 40 H 7.123301 8.915271 8.851198 9.049923 9.981615 41 H 4.918785 6.874315 6.579060 6.601325 7.521262 42 H 5.275774 6.505570 2.260669 3.352523 3.523884 43 H 4.703034 6.973801 3.833546 2.599850 2.704561 6 7 8 9 10 6 N 0.000000 7 N 2.252311 0.000000 8 N 2.186807 1.354668 0.000000 9 N 8.184118 6.621716 6.151233 0.000000 10 N 15.681149 14.238663 13.681852 7.618391 0.000000 11 C 1.354677 1.321081 2.090536 7.813725 15.413243 12 C 1.322467 2.200077 1.340690 7.195943 14.604145 13 C 3.609881 2.432703 1.452894 4.911364 12.369109 14 C 4.481150 2.871816 2.438677 3.779775 11.382594 15 C 4.926733 3.738697 3.287643 3.586642 10.941901 16 C 5.550120 4.224191 4.206888 3.991295 11.060413 17 C 6.150509 5.186695 5.149492 4.761840 11.237266 18 C 6.428526 5.862160 5.524190 5.009313 11.059070 19 C 5.680494 5.366193 4.757062 4.977195 11.295774 20 C 4.769385 4.270366 3.539584 4.481127 11.391547 21 C 5.780544 4.333613 3.761858 2.408441 9.953789 22 C 7.085795 5.394739 5.047689 1.301468 8.877383 23 C 9.194203 7.255918 7.183805 2.306864 7.768660 24 C 9.301904 7.567628 7.257864 1.376944 6.866001 25 C 10.628933 8.981060 8.587009 2.459193 5.390257 26 C 11.807177 10.040016 9.744831 3.736945 4.831835 27 C 13.040883 11.342269 10.981975 4.876446 3.509251 28 C 13.214943 11.691956 11.193961 5.074487 2.595237 29 C 12.181821 10.805297 10.209597 4.228917 3.510462 30 C 10.855490 9.431912 8.869710 2.845386 4.833229 31 C 14.573427 13.098171 12.564618 6.476474 1.159791 32 H 2.150476 2.100290 3.131220 8.565071 16.164024 33 H 2.150119 3.228136 2.129111 7.343437 14.526580 34 H 5.853172 4.201910 4.460163 4.102082 11.177089 35 H 7.467807 6.944372 6.606703 5.430378 10.758848 36 H 6.030864 4.880477 4.037372 2.570283 9.725792 37 H 10.054618 8.034042 8.076849 3.349663 7.731537 38 H 11.850394 9.953026 9.787407 4.090935 5.633239 39 H 13.950856 12.179309 11.880605 5.838996 3.490921 40 H 12.497842 11.280307 10.588979 4.861903 3.493137 41 H 10.078897 8.807515 8.150666 2.478403 5.649737 42 H 3.933202 3.307505 2.068397 4.962382 12.159533 43 H 4.154968 2.793133 2.085036 5.130870 12.479357 11 12 13 14 15 11 C 0.000000 12 C 2.092157 0.000000 13 C 3.480992 2.537418 0.000000 14 C 4.057257 3.614926 1.517758 0.000000 15 C 4.662031 4.124711 2.691156 1.570675 0.000000 16 C 5.049720 5.043671 3.894453 2.590596 1.479809 17 C 5.782913 5.747721 4.992598 3.828018 2.451824 18 C 6.360074 5.892281 5.311079 4.373044 2.813282 19 C 5.837659 4.978923 4.516246 3.893478 2.433461 20 C 4.888991 3.912979 3.184985 2.686303 1.470032 21 C 5.479273 4.794454 2.598791 1.469545 1.584042 22 C 6.612161 6.178168 3.885781 2.621242 2.680531 23 C 8.507224 8.408638 6.088451 4.794685 4.887631 24 C 8.798060 8.382206 6.045978 4.836344 4.719535 25 C 10.197222 9.653539 7.328630 6.190763 5.947864 26 C 11.284962 10.870374 8.493529 7.334542 7.187529 27 C 12.576120 12.063398 9.702480 8.585476 8.354991 28 C 12.883702 12.173571 9.895942 8.853015 8.476675 29 C 11.951623 11.107643 8.922943 7.939287 7.462660 30 C 10.587689 9.804370 7.595599 6.570095 6.132463 31 C 14.279856 13.510310 11.257031 10.248048 9.831888 32 H 1.080203 3.136216 4.463175 4.873810 5.430826 33 H 3.150208 1.079563 2.876742 4.063657 4.431604 34 H 5.116945 5.456699 4.160556 2.759518 2.219743 35 H 7.420974 6.943061 6.348357 5.372659 3.805403 36 H 5.952783 4.892977 2.757004 2.178428 2.211832 37 H 9.280733 9.332514 7.031597 5.735943 5.864771 38 H 11.217756 10.982148 8.579953 7.388741 7.383734 39 H 13.428856 12.998991 10.608291 9.477521 9.304198 40 H 12.375980 11.388677 9.316566 8.419478 7.843612 41 H 9.910729 8.999258 6.899694 5.948121 5.403799 42 H 4.145439 2.666267 1.086398 2.176399 2.905374 43 H 3.904064 3.175180 1.093001 2.120648 3.560882 16 17 18 19 20 16 C 0.000000 17 C 1.346399 0.000000 18 C 2.412867 1.449185 0.000000 19 C 2.772649 2.381071 1.350116 0.000000 20 C 2.440517 2.730526 2.350617 1.335754 0.000000 21 C 2.639627 3.732601 4.054859 3.638258 2.644945 22 C 3.100809 4.135019 4.640594 4.577960 3.861019 23 C 4.748703 5.590509 6.309110 6.614949 6.126462 24 C 4.819433 5.536514 5.946561 6.131902 5.729623 25 C 6.056308 6.587495 6.803140 7.013425 6.773117 26 C 7.171253 7.702842 8.028406 8.334813 8.100393 27 C 8.360197 8.779984 8.970008 9.279139 9.146577 28 C 8.592762 8.894563 8.856646 9.087366 9.061581 29 C 7.696648 7.957938 7.771146 7.899572 7.904242 30 C 6.388257 6.754446 6.668278 6.773044 6.673051 31 C 9.949575 10.175140 10.051599 10.286462 10.334612 32 H 5.578513 6.238066 6.942870 6.575215 5.731863 33 H 5.522863 6.137617 6.035553 4.945789 3.930676 34 H 1.082034 2.111733 3.398043 3.854516 3.429473 35 H 3.307181 2.186108 1.088457 2.159849 3.326937 36 H 3.478971 4.385699 4.370477 3.695219 2.711675 37 H 5.577214 6.363897 7.170042 7.581669 7.136634 38 H 7.269929 7.892066 8.398936 8.757968 8.443320 39 H 9.244576 9.674292 9.935542 10.295067 10.154436 40 H 8.157174 8.315554 7.942094 7.995348 8.094827 41 H 5.797266 6.124543 5.883776 5.863685 5.783328 42 H 4.304754 5.247017 5.269376 4.266086 2.962121 43 H 4.680923 5.880308 6.294738 5.549955 4.219307 21 22 23 24 25 21 C 0.000000 22 C 1.477153 0.000000 23 C 3.889246 2.423875 0.000000 24 C 3.612190 2.217251 1.367359 0.000000 25 C 4.863769 3.588606 2.539929 1.475897 0.000000 26 C 6.093501 4.721504 3.029758 2.508581 1.400429 27 C 7.278760 5.973957 4.411035 3.779784 2.421913 28 C 7.450189 6.309385 5.210519 4.270784 2.795020 29 C 6.490091 5.520761 4.950571 3.765075 2.421810 30 C 5.130562 4.135885 3.768303 2.485931 1.399889 31 C 8.828364 7.727490 6.621909 5.706216 4.230466 32 H 6.304977 7.325808 9.050352 9.461567 10.889517 33 H 5.010997 6.462680 8.797756 8.609920 9.786130 34 H 2.962578 3.079926 4.316059 4.690206 6.019574 35 H 4.885521 5.277251 6.696106 6.245343 6.910389 36 H 1.085143 2.128388 4.478822 3.909776 4.946437 37 H 4.932024 3.482960 1.080076 2.210875 2.943506 38 H 6.288644 4.841022 2.738704 2.738053 2.162304 39 H 8.220195 6.865901 5.072834 4.653786 3.404691 40 H 6.950823 6.156487 5.889952 4.632647 3.404650 41 H 4.480477 3.741651 4.033843 2.677736 2.146991 42 H 2.758370 4.154020 6.488019 6.216869 7.367268 43 H 3.076807 4.111406 6.090105 6.144396 7.429979 26 27 28 29 30 26 C 0.000000 27 C 1.385499 0.000000 28 C 2.408199 1.399636 0.000000 29 C 2.787589 2.425000 1.399016 0.000000 30 C 2.412719 2.787793 2.408279 1.386057 0.000000 31 C 3.720289 2.454083 1.435446 2.454699 3.721193 32 H 11.919413 13.236863 13.612970 12.730837 11.357116 33 H 11.056850 12.181273 12.176318 11.041194 9.793329 34 H 6.990277 8.252221 8.658516 7.906383 6.579299 35 H 8.089143 8.909369 8.703551 7.627855 6.657741 36 H 6.250213 7.318794 7.318942 6.247383 4.960157 37 H 2.923913 4.254136 5.283870 5.303711 4.304042 38 H 1.084356 2.131402 3.384877 3.871783 3.401476 39 H 2.147077 1.083965 2.156788 3.406799 3.871741 40 H 3.871656 3.406927 2.156191 1.084074 2.147689 41 H 3.391951 3.871096 3.392890 2.145205 1.083341 42 H 8.609913 9.730011 9.774204 8.704822 7.438267 43 H 8.498961 9.723554 10.003563 9.119282 7.804261 31 32 33 34 35 31 C 0.000000 32 H 15.022074 0.000000 33 H 13.465076 4.165620 0.000000 34 H 10.046714 5.512303 6.079457 0.000000 35 H 9.808677 7.970427 7.032401 4.190595 0.000000 36 H 8.636652 6.876037 4.876330 3.972022 5.134063 37 H 6.623881 9.745232 9.775810 5.018218 7.497349 38 H 4.583469 11.782918 11.262630 6.929058 8.530558 39 H 2.674934 14.052416 13.153516 9.056188 9.862333 40 H 2.676019 13.196875 11.227980 8.489924 7.721913 41 H 4.597153 10.724835 8.921453 6.142396 5.904533 42 H 11.081831 5.194616 2.573164 4.781403 6.252549 43 H 11.366324 4.810917 3.530127 4.758665 7.315550 36 37 38 39 40 36 H 0.000000 37 H 5.551284 0.000000 38 H 6.588959 2.281063 0.000000 39 H 8.308911 4.708382 2.454777 0.000000 40 H 6.577728 6.321366 4.955820 4.301701 0.000000 41 H 4.180354 4.774917 4.295211 4.955047 2.476677 42 H 2.493517 7.494858 8.824148 10.685844 8.982397 43 H 3.218094 6.969080 8.504728 10.575865 9.574918 41 42 43 41 H 0.000000 42 H 6.643195 0.000000 43 H 7.203977 1.776959 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3249907 0.0642610 0.0618947 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.0078945656 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2862.9737735001 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ 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-94797.chk" B after Tr= -0.000006 -0.000011 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= 36561243. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 365. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 3339 361. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 365. Iteration 1 A^-1*A deviation from orthogonality is 2.15D-15 for 1957 1833. Error on total polarization charges = 0.00838 SCF Done: E(RwB97XD) = -1754.31092692 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 0.000001841 -0.000000324 0.000000143 2 9 -0.000000129 -0.000002428 -0.000000189 3 9 -0.000001364 0.000001123 0.000000040 4 8 0.000001482 0.000000756 0.000000389 5 1 0.000001697 0.000000569 0.000000002 6 7 -0.000000049 0.000001947 0.000000234 7 7 0.000001829 0.000001090 0.000000077 8 7 0.000000021 0.000002041 0.000000296 9 7 -0.000000075 -0.000000075 -0.000000210 10 7 -0.000001724 -0.000001441 -0.000000345 11 6 0.000001026 0.000001433 0.000000122 12 6 0.000000528 0.000001678 0.000000101 13 6 0.000000344 0.000001920 0.000000092 14 6 0.000000268 0.000000167 0.000000038 15 6 -0.000000112 0.000000763 0.000000197 16 6 0.000000152 -0.000000997 0.000000071 17 6 -0.000000622 -0.000001497 -0.000000101 18 6 -0.000001390 -0.000001580 -0.000000250 19 6 -0.000001569 -0.000000499 -0.000000236 20 6 -0.000001347 0.000000260 -0.000000191 21 6 0.000000193 0.000000542 -0.000000106 22 6 0.000000277 0.000000246 0.000000127 23 6 0.000001364 -0.000000582 0.000000013 24 6 0.000000500 -0.000000489 0.000000067 25 6 0.000000074 -0.000000645 0.000000005 26 6 0.000000601 -0.000000865 -0.000000034 27 6 0.000000205 -0.000001058 -0.000000110 28 6 -0.000000901 -0.000001086 -0.000000204 29 6 -0.000001406 -0.000000823 -0.000000134 30 6 -0.000000918 -0.000000590 -0.000000098 31 6 -0.000001058 -0.000001194 0.000000048 32 1 0.000001598 0.000001083 0.000000142 33 1 -0.000000717 0.000002522 0.000000095 34 1 0.000000801 -0.000001058 0.000000058 35 1 -0.000001998 -0.000001856 -0.000000328 36 1 -0.000000442 0.000001067 0.000000070 37 1 0.000001875 -0.000001068 0.000000112 38 1 0.000001344 -0.000001132 0.000000030 39 1 0.000000559 -0.000001422 -0.000000006 40 1 -0.000002119 -0.000000592 -0.000000188 41 1 -0.000001313 -0.000000261 -0.000000154 42 1 -0.000000321 0.000002125 0.000000092 43 1 0.000000993 0.000002229 0.000000223 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002522 RMS 0.000000977 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 0.000000085 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= -7.28D-12 DEPred=-3.07D-11 R= 2.37D-01 Trust test= 2.37D-01 RLast= 1.47D-04 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 -1 -1 -1 -1 0 -1 -1 ITU= 0 -1 0 0 0 -1 0 -1 0 0 -1 -1 0 0 0 -1 0 -1 0 -1 ITU= -1 0 0 0 -1 -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 0 0 0 -1 -1 ITU= -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 Eigenvalues --- 0.00221 0.00268 0.00364 0.00982 0.01164 Eigenvalues --- 0.01276 0.01558 0.01590 0.01688 0.01818 Eigenvalues --- 0.01867 0.01975 0.01990 0.02057 0.02102 Eigenvalues --- 0.02117 0.02144 0.02158 0.02165 0.02198 Eigenvalues --- 0.02212 0.02226 0.02257 0.02274 0.02391 Eigenvalues --- 0.02466 0.02530 0.02553 0.02601 0.02808 Eigenvalues --- 0.03241 0.03550 0.05079 0.05411 0.05500 Eigenvalues --- 0.05827 0.06322 0.06630 0.07126 0.07309 Eigenvalues --- 0.07927 0.08263 0.09242 0.10426 0.12347 Eigenvalues --- 0.13162 0.15153 0.15855 0.15914 0.15969 Eigenvalues --- 0.15994 0.16002 0.16010 0.16038 0.16131 Eigenvalues --- 0.16734 0.17801 0.19288 0.20636 0.20838 Eigenvalues --- 0.22017 0.22683 0.22863 0.22987 0.23846 Eigenvalues --- 0.24036 0.24290 0.24661 0.24779 0.25018 Eigenvalues --- 0.25125 0.25535 0.25858 0.26033 0.28261 Eigenvalues --- 0.29539 0.30095 0.30459 0.30980 0.32474 Eigenvalues --- 0.33237 0.34041 0.34414 0.34843 0.35014 Eigenvalues --- 0.35158 0.35204 0.35291 0.35391 0.35418 Eigenvalues --- 0.35447 0.35474 0.35625 0.35705 0.35792 Eigenvalues --- 0.36005 0.36223 0.36906 0.40672 0.42211 Eigenvalues --- 0.42425 0.42616 0.44231 0.45842 0.46643 Eigenvalues --- 0.46832 0.47933 0.48364 0.49100 0.50498 Eigenvalues --- 0.51287 0.51421 0.52036 0.52742 0.53523 Eigenvalues --- 0.55032 0.56215 0.56862 0.58200 0.61259 Eigenvalues --- 0.64732 0.68179 1.28582 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 234 233 232 231 230 229 228 227 226 225 RFO step: Lambda=-1.45651776D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.40136 0.59864 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001925 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29304 -0.00000 -0.00000 -0.00000 -0.00000 3.29304 R2 3.24018 -0.00000 0.00000 0.00000 0.00000 3.24018 R3 2.53678 -0.00000 0.00000 0.00000 0.00000 2.53678 R4 2.55220 -0.00000 0.00000 0.00000 0.00000 2.55221 R5 1.84800 0.00000 0.00000 0.00000 0.00000 1.84800 R6 2.60080 -0.00000 -0.00000 -0.00000 -0.00000 2.60080 R7 2.55997 -0.00000 -0.00000 -0.00000 -0.00000 2.55997 R8 2.49910 -0.00000 -0.00000 -0.00000 -0.00000 2.49910 R9 2.55995 0.00000 0.00000 -0.00000 0.00000 2.55995 R10 2.49648 0.00000 0.00000 0.00000 0.00000 2.49648 R11 2.53354 0.00000 0.00000 0.00000 0.00000 2.53354 R12 2.74557 -0.00000 -0.00000 -0.00000 -0.00000 2.74557 R13 2.45942 -0.00000 -0.00000 -0.00000 -0.00000 2.45942 R14 2.60205 0.00000 0.00000 -0.00000 0.00000 2.60205 R15 2.19169 -0.00000 -0.00000 -0.00000 -0.00000 2.19169 R16 2.04129 0.00000 0.00000 0.00000 0.00000 2.04129 R17 2.04008 0.00000 -0.00000 0.00000 0.00000 2.04008 R18 2.86815 0.00000 0.00000 -0.00000 0.00000 2.86815 R19 2.05300 0.00000 -0.00000 -0.00000 -0.00000 2.05300 R20 2.06547 0.00000 0.00000 0.00000 0.00000 2.06547 R21 2.96814 0.00000 0.00000 0.00000 0.00001 2.96815 R22 2.77704 -0.00000 -0.00000 -0.00000 -0.00000 2.77704 R23 2.79643 0.00000 -0.00000 0.00000 -0.00000 2.79643 R24 2.77796 0.00000 -0.00000 0.00000 -0.00000 2.77796 R25 2.99341 0.00000 -0.00000 -0.00000 -0.00000 2.99340 R26 2.54432 0.00000 0.00000 0.00000 0.00000 2.54433 R27 2.04475 0.00000 0.00000 0.00000 0.00000 2.04475 R28 2.73856 -0.00000 -0.00000 -0.00000 -0.00000 2.73856 R29 2.55135 0.00000 0.00000 -0.00000 0.00000 2.55135 R30 2.05688 0.00000 0.00000 0.00000 0.00000 2.05689 R31 2.52421 -0.00000 0.00000 -0.00000 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-0.00185 D109 0.00090 0.00000 0.00000 -0.00000 0.00000 0.00090 D110 3.14146 0.00000 0.00000 0.00000 0.00000 3.14146 D111 -3.13897 0.00000 0.00000 -0.00000 0.00000 -3.13897 D112 0.00159 -0.00000 0.00000 -0.00000 0.00000 0.00159 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 0.000019 0.000004 NO Predicted change in Energy=-4.057377D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.698624 5.255619 7.297025 2 9 0 -1.098361 8.020867 3.889256 3 9 0 3.916375 9.708275 4.006308 4 8 0 3.114791 5.639114 4.848442 5 1 0 3.293426 5.419490 3.912399 6 7 0 5.245598 7.458520 0.932355 7 7 0 4.379171 6.034009 2.446612 8 7 0 4.970328 7.082086 3.068859 9 7 0 2.057546 7.509883 8.469819 10 7 0 -0.507696 9.397696 15.390483 11 6 0 4.568149 6.309402 1.168450 12 6 0 5.475854 7.918185 2.150800 13 6 0 4.955344 7.170368 4.518991 14 6 0 3.553386 6.928334 5.047691 15 6 0 2.441473 8.032678 4.942325 16 6 0 1.081350 7.560687 4.600092 17 6 0 0.135988 8.437678 4.212837 18 6 0 0.376362 9.857397 4.376398 19 6 0 1.664941 10.258631 4.339107 20 6 0 2.680446 9.398545 4.454174 21 6 0 3.101073 7.551033 6.299577 22 6 0 2.320458 6.882262 7.360410 23 6 0 1.044209 5.475817 8.866488 24 6 0 1.333871 6.725487 9.339872 25 6 0 0.939465 7.282819 10.648343 26 6 0 0.403375 6.470799 11.655533 27 6 0 0.027326 7.009770 12.875249 28 6 0 0.189754 8.380488 13.107041 29 6 0 0.730891 9.201244 12.111664 30 6 0 1.101397 8.651350 10.894497 31 6 0 -0.195964 8.943284 14.369969 32 1 0 4.204436 5.657424 0.387760 33 1 0 5.989691 8.831466 2.410311 34 1 0 0.851256 6.506404 4.679731 35 1 0 -0.454249 10.488450 4.687198 36 1 0 3.741205 8.326393 6.707721 37 1 0 0.481627 4.685476 9.341279 38 1 0 0.286125 5.404490 11.497215 39 1 0 -0.385548 6.374028 13.650069 40 1 0 0.857288 10.262450 12.293544 41 1 0 1.521004 9.280571 10.118843 42 1 0 5.341378 8.145055 4.803991 43 1 0 5.601836 6.391975 4.932274 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.204096 0.000000 3 F 5.964343 5.292318 0.000000 4 O 2.854497 4.933907 4.231997 0.000000 5 H 3.745122 5.104458 4.334808 0.977917 0.000000 6 N 7.612019 7.021775 4.034529 4.815218 4.104788 7 N 5.596224 6.002681 4.018341 2.742879 1.924839 8 N 5.649551 6.195430 2.981023 2.948238 2.507546 9 N 2.566316 5.585913 5.311413 4.210928 5.164031 10 N 9.355678 11.598395 12.217541 11.763672 12.728749 11 C 6.848654 6.514694 4.475554 4.012964 3.153747 12 C 6.916673 6.800962 3.013189 4.248065 3.756288 13 C 4.689346 6.145507 2.789851 2.416798 2.489075 14 C 3.361194 4.916743 2.990704 1.376283 1.906063 15 C 3.715978 3.693172 2.420555 2.488236 2.935186 16 C 3.601084 2.338417 3.605840 2.808737 3.154509 17 C 4.698888 1.342406 3.993544 4.136329 4.378257 18 C 5.608458 2.405194 3.562428 5.051310 5.331001 19 C 5.812103 3.584102 2.341496 4.868411 5.123604 20 C 5.119533 4.061590 1.350569 3.804921 4.062283 21 C 2.868918 4.864734 3.252306 2.400295 3.206102 22 C 1.742603 5.003364 4.667258 2.913137 3.869774 23 C 1.714631 5.986712 7.055805 4.523125 5.441061 24 C 2.542986 6.107617 6.634249 4.952254 5.916329 25 C 3.989636 7.098079 7.672122 6.408796 7.374691 26 C 4.706477 8.060583 9.018485 7.374277 8.331493 27 C 6.081682 9.112495 10.053096 8.708660 9.671043 28 C 6.767406 9.314297 9.923410 9.180164 10.146020 29 C 6.299620 8.505730 8.723599 8.433631 9.385957 30 C 4.982918 7.369522 7.515873 7.048553 7.999975 31 C 8.198468 10.559854 11.175957 10.608398 11.573838 32 H 7.360603 6.779822 5.439325 4.591878 3.648237 33 H 7.421584 7.285934 2.759464 4.939701 4.600836 34 H 3.022039 2.592191 4.483351 2.429866 2.781075 35 H 6.231258 2.672182 4.491618 6.023296 6.351356 36 H 3.734846 5.608788 3.039394 3.327278 4.057637 37 H 2.446451 6.583749 8.092461 5.294201 6.157738 38 H 4.433837 8.163533 9.370964 7.229286 8.159259 39 H 6.779070 9.924397 11.073657 9.500585 10.453144 40 H 7.123301 8.915230 8.851181 9.049923 9.981614 41 H 4.918785 6.874277 6.579044 6.601325 7.521261 42 H 5.275766 6.505567 2.260661 3.352522 3.523882 43 H 4.703022 6.973795 3.833541 2.599850 2.704556 6 7 8 9 10 6 N 0.000000 7 N 2.252311 0.000000 8 N 2.186807 1.354668 0.000000 9 N 8.184112 6.621719 6.151234 0.000000 10 N 15.681144 14.238667 13.681858 7.618392 0.000000 11 C 1.354677 1.321081 2.090537 7.813724 15.413241 12 C 1.322467 2.200077 1.340690 7.195940 14.604145 13 C 3.609881 2.432702 1.452894 4.911369 12.369120 14 C 4.481146 2.871820 2.438676 3.779775 11.382596 15 C 4.926726 3.738707 3.287645 3.586633 10.941887 16 C 5.550108 4.224198 4.206886 3.991281 11.060389 17 C 6.150482 5.186692 5.149481 4.761837 11.237248 18 C 6.428492 5.862154 5.524177 5.009321 11.059066 19 C 5.680465 5.366191 4.757053 4.977202 11.295773 20 C 4.769372 4.270372 3.539582 4.481122 11.391537 21 C 5.780539 4.333617 3.761857 2.408442 9.953790 22 C 7.085790 5.394742 5.047689 1.301468 8.877383 23 C 9.194196 7.255918 7.183802 2.306864 7.768659 24 C 9.301898 7.567630 7.257864 1.376944 6.866001 25 C 10.628927 8.981063 8.587010 2.459193 5.390257 26 C 11.807171 10.040018 9.744830 3.736944 4.831835 27 C 13.040877 11.342271 10.981976 4.876445 3.509251 28 C 13.214937 11.691959 11.193964 5.074488 2.595237 29 C 12.181815 10.805302 10.209603 4.228918 3.510462 30 C 10.855484 9.431916 8.869715 2.845388 4.833229 31 C 14.573421 13.098175 12.564622 6.476474 1.159791 32 H 2.150476 2.100290 3.131220 8.565069 16.164019 33 H 2.150119 3.228136 2.129111 7.343431 14.526580 34 H 5.853171 4.201924 4.460166 4.102057 11.177053 35 H 7.467769 6.944365 6.606691 5.430396 10.758853 36 H 6.030859 4.880479 4.037371 2.570289 9.725801 37 H 10.054611 8.034041 8.076846 3.349663 7.731535 38 H 11.850388 9.953026 9.787404 4.090934 5.633239 39 H 13.950849 12.179311 11.880605 5.838995 3.490921 40 H 12.497837 11.280312 10.588987 4.861905 3.493138 41 H 10.078891 8.807520 8.150672 2.478405 5.649737 42 H 3.933202 3.307506 2.068397 4.962387 12.159547 43 H 4.154971 2.793128 2.085036 5.130880 12.479378 11 12 13 14 15 11 C 0.000000 12 C 2.092157 0.000000 13 C 3.480992 2.537418 0.000000 14 C 4.057257 3.614923 1.517758 0.000000 15 C 4.662034 4.124704 2.691158 1.570677 0.000000 16 C 5.049718 5.043660 3.894452 2.590594 1.479809 17 C 5.782897 5.747698 4.992594 3.828017 2.451824 18 C 6.360053 5.892254 5.311076 4.373046 2.813282 19 C 5.837644 4.978899 4.516246 3.893481 2.433463 20 C 4.888988 3.912966 3.184986 2.686304 1.470032 21 C 5.479273 4.794449 2.598791 1.469544 1.584042 22 C 6.612160 6.178163 3.885781 2.621241 2.680529 23 C 8.507221 8.408633 6.088449 4.794683 4.887631 24 C 8.798058 8.382202 6.045981 4.836343 4.719529 25 C 10.197219 9.653536 7.328635 6.190763 5.947854 26 C 11.284959 10.870369 8.493530 7.334541 7.187523 27 C 12.576117 12.063394 9.702484 8.585476 8.354983 28 C 12.883699 12.173570 9.895951 8.853016 8.476662 29 C 11.951620 11.107643 8.922956 7.939289 7.462645 30 C 10.587686 9.804369 7.595610 6.570097 6.132448 31 C 14.279854 13.510309 11.257041 10.248049 9.831875 32 H 1.080203 3.136216 4.463174 4.873811 5.430831 33 H 3.150208 1.079563 2.876743 4.063652 4.431591 34 H 5.116953 5.456696 4.160556 2.759516 2.219743 35 H 7.420950 6.943032 6.348358 5.372664 3.805406 36 H 5.952782 4.892972 2.757003 2.178427 2.211831 37 H 9.280730 9.332508 7.031593 5.735941 5.864773 38 H 11.217753 10.982141 8.579950 7.388738 7.383731 39 H 13.428854 12.998987 10.608293 9.477519 9.304192 40 H 12.375977 11.388679 9.316583 8.419481 7.843594 41 H 9.910725 8.999258 6.899710 5.948124 5.403781 42 H 4.145439 2.666267 1.086398 2.176399 2.905376 43 H 3.904062 3.175183 1.093001 2.120648 3.560884 16 17 18 19 20 16 C 0.000000 17 C 1.346399 0.000000 18 C 2.412867 1.449184 0.000000 19 C 2.772651 2.381073 1.350116 0.000000 20 C 2.440517 2.730527 2.350616 1.335754 0.000000 21 C 2.639625 3.732607 4.054871 3.638269 2.644947 22 C 3.100806 4.135026 4.640610 4.577973 3.861021 23 C 4.748704 5.590524 6.309134 6.614967 6.126466 24 C 4.819423 5.536516 5.946575 6.131914 5.729621 25 C 6.056293 6.587490 6.803149 7.013433 6.773112 26 C 7.171245 7.702846 8.028424 8.334825 8.100391 27 C 8.360185 8.779984 8.970021 9.279149 9.146573 28 C 8.592740 8.894550 8.856647 9.087368 9.061572 29 C 7.696620 7.957915 7.771136 7.899567 7.904230 30 C 6.388230 6.754425 6.668271 6.773040 6.673040 31 C 9.949552 10.175125 10.051598 10.286462 10.334602 32 H 5.578514 6.238052 6.942849 6.575201 5.731862 33 H 5.522847 6.137589 6.035519 4.945757 3.930656 34 H 1.082034 2.111733 3.398042 3.854518 3.429474 35 H 3.307181 2.186106 1.088457 2.159849 3.326936 36 H 3.478971 4.385707 4.370493 3.695234 2.711678 37 H 5.577218 6.363915 7.170069 7.581689 7.136640 38 H 7.269929 7.892081 8.398962 8.757986 8.443322 39 H 9.244567 9.674296 9.935560 10.295080 10.154434 40 H 8.157140 8.315522 7.942075 7.995336 8.094811 41 H 5.797232 6.124512 5.883758 5.863674 5.783312 42 H 4.304753 5.247016 5.269377 4.266089 2.962122 43 H 4.680921 5.880305 6.294738 5.549956 4.219308 21 22 23 24 25 21 C 0.000000 22 C 1.477153 0.000000 23 C 3.889247 2.423875 0.000000 24 C 3.612191 2.217251 1.367359 0.000000 25 C 4.863770 3.588606 2.539929 1.475897 0.000000 26 C 6.093500 4.721503 3.029758 2.508580 1.400429 27 C 7.278760 5.973956 4.411035 3.779784 2.421913 28 C 7.450190 6.309385 5.210518 4.270784 2.795020 29 C 6.490093 5.520762 4.950570 3.765075 2.421810 30 C 5.130564 4.135886 3.768303 2.485931 1.399889 31 C 8.828366 7.727490 6.621908 5.706215 4.230466 32 H 6.304978 7.325807 9.050350 9.461565 10.889514 33 H 5.010989 6.462673 8.797749 8.609914 9.786126 34 H 2.962571 3.079913 4.316048 4.690184 6.019546 35 H 4.885539 5.277276 6.696143 6.245369 6.910410 36 H 1.085143 2.128389 4.478822 3.909780 4.946443 37 H 4.932024 3.482960 1.080076 2.210874 2.943506 38 H 6.288642 4.841020 2.738705 2.738053 2.162304 39 H 8.220195 6.865900 5.072834 4.653786 3.404691 40 H 6.950827 6.156488 5.889951 4.632648 3.404650 41 H 4.480481 3.741652 4.033842 2.677736 2.146991 42 H 2.758370 4.154020 6.488017 6.216872 7.367275 43 H 3.076808 4.111407 6.090102 6.144402 7.429990 26 27 28 29 30 26 C 0.000000 27 C 1.385499 0.000000 28 C 2.408199 1.399636 0.000000 29 C 2.787589 2.425000 1.399016 0.000000 30 C 2.412719 2.787793 2.408279 1.386057 0.000000 31 C 3.720289 2.454083 1.435446 2.454699 3.721193 32 H 11.919411 13.236860 13.612966 12.730832 11.357111 33 H 11.056844 12.181268 12.176316 11.041194 9.793328 34 H 6.990256 8.252196 8.658482 7.906343 6.579261 35 H 8.089174 8.909394 8.703562 7.627854 6.657743 36 H 6.250215 7.318797 7.318950 6.247396 4.960169 37 H 2.923914 4.254136 5.283868 5.303708 4.304040 38 H 1.084356 2.131403 3.384877 3.871783 3.401476 39 H 2.147077 1.083965 2.156788 3.406799 3.871741 40 H 3.871656 3.406927 2.156191 1.084074 2.147689 41 H 3.391951 3.871096 3.392890 2.145205 1.083341 42 H 8.609915 9.730016 9.774215 8.704838 7.438281 43 H 8.498966 9.723563 10.003580 9.119305 7.804283 31 32 33 34 35 31 C 0.000000 32 H 15.022069 0.000000 33 H 13.465075 4.165620 0.000000 34 H 10.046679 5.512314 6.079449 0.000000 35 H 9.808685 7.970402 7.032366 4.190595 0.000000 36 H 8.636660 6.876037 4.876322 3.972016 5.134086 37 H 6.623879 9.745229 9.775803 5.018210 7.497389 38 H 4.583469 11.782916 11.262622 6.929045 8.530600 39 H 2.674934 14.052413 13.153510 9.056167 9.862365 40 H 2.676019 13.196869 11.227982 8.489880 7.721898 41 H 4.597153 10.724830 8.921453 6.142353 5.904521 42 H 11.081843 5.194616 2.573164 4.781403 6.252554 43 H 11.366343 4.810914 3.530134 4.758664 7.315554 36 37 38 39 40 36 H 0.000000 37 H 5.551284 0.000000 38 H 6.588956 2.281066 0.000000 39 H 8.308912 4.708383 2.454777 0.000000 40 H 6.577744 6.321363 4.955820 4.301701 0.000000 41 H 4.180371 4.774914 4.295211 4.955047 2.476678 42 H 2.493516 7.494855 8.824144 10.685846 8.982418 43 H 3.218094 6.969075 8.504725 10.575871 9.574947 41 42 43 41 H 0.000000 42 H 6.643215 0.000000 43 H 7.204004 1.776959 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3249912 0.0642611 0.0618947 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.0081473750 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2862.9740263070 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ 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-94797.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= 36561243. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2505. Iteration 1 A*A^-1 deviation from orthogonality is 2.02D-15 for 1916 1857. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2505. Iteration 1 A^-1*A deviation from orthogonality is 2.50D-15 for 2506 1732. Error on total polarization charges = 0.00838 SCF Done: E(RwB97XD) = -1754.31092692 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 0.000001525 -0.000000296 0.000000077 2 9 -0.000000208 -0.000002456 -0.000000186 3 9 -0.000001226 0.000001119 -0.000000074 4 8 0.000001525 0.000000664 0.000000131 5 1 0.000001661 0.000000563 0.000000145 6 7 0.000000452 0.000001808 0.000000122 7 7 0.000001213 0.000001298 0.000000147 8 7 0.000000446 0.000001835 0.000000164 9 7 0.000000068 -0.000000027 -0.000000050 10 7 -0.000001612 -0.000001379 -0.000000119 11 6 0.000001133 0.000001339 0.000000232 12 6 0.000000006 0.000002014 0.000000089 13 6 0.000000336 0.000001856 0.000000193 14 6 0.000000293 0.000000660 0.000000076 15 6 -0.000000108 0.000000181 0.000000085 16 6 0.000000066 -0.000000836 -0.000000054 17 6 -0.000000347 -0.000001600 -0.000000139 18 6 -0.000001466 -0.000001311 -0.000000186 19 6 -0.000001886 -0.000000496 -0.000000162 20 6 -0.000001277 0.000000145 -0.000000054 21 6 0.000000178 0.000000615 0.000000009 22 6 0.000000428 0.000000200 0.000000072 23 6 0.000001411 -0.000000676 0.000000017 24 6 0.000000476 -0.000000461 0.000000032 25 6 0.000000054 -0.000000628 -0.000000034 26 6 0.000000512 -0.000000960 -0.000000012 27 6 0.000000126 -0.000000921 -0.000000003 28 6 -0.000000839 -0.000001015 -0.000000036 29 6 -0.000001367 -0.000000826 0.000000066 30 6 -0.000000878 -0.000000544 -0.000000072 31 6 -0.000001157 -0.000001394 -0.000000516 32 1 0.000001639 0.000001071 0.000000185 33 1 -0.000000697 0.000002435 0.000000107 34 1 0.000000855 -0.000001016 -0.000000024 35 1 -0.000001885 -0.000001966 -0.000000245 36 1 -0.000000492 0.000001073 0.000000054 37 1 0.000001894 -0.000001048 0.000000088 38 1 0.000001259 -0.000001073 0.000000003 39 1 0.000000522 -0.000001403 -0.000000094 40 1 -0.000002022 -0.000000668 -0.000000197 41 1 -0.000001262 -0.000000276 -0.000000130 42 1 -0.000000310 0.000002121 0.000000097 43 1 0.000000960 0.000002280 0.000000200 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002456 RMS 0.000000959 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000350 RMS 0.000000097 Search for a local minimum. Step number 235 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 235 DE= -1.55D-11 DEPred=-4.06D-11 R= 3.81D-01 Trust test= 3.81D-01 RLast= 8.77D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 -1 -1 -1 -1 0 -1 ITU= -1 0 -1 0 0 0 -1 0 -1 0 0 -1 -1 0 0 0 -1 0 -1 0 ITU= -1 -1 0 0 0 -1 -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 0 0 0 -1 ITU= -1 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 Eigenvalues --- 0.00221 0.00268 0.00364 0.00982 0.01164 Eigenvalues --- 0.01276 0.01558 0.01590 0.01688 0.01818 Eigenvalues --- 0.01867 0.01975 0.01990 0.02057 0.02102 Eigenvalues --- 0.02117 0.02144 0.02158 0.02165 0.02198 Eigenvalues --- 0.02212 0.02226 0.02257 0.02274 0.02391 Eigenvalues --- 0.02466 0.02530 0.02553 0.02601 0.02808 Eigenvalues --- 0.03241 0.03550 0.05079 0.05411 0.05500 Eigenvalues --- 0.05827 0.06322 0.06630 0.07126 0.07309 Eigenvalues --- 0.07927 0.08263 0.09242 0.10426 0.12347 Eigenvalues --- 0.13162 0.15153 0.15855 0.15914 0.15969 Eigenvalues --- 0.15994 0.16002 0.16010 0.16038 0.16131 Eigenvalues --- 0.16734 0.17801 0.19288 0.20636 0.20838 Eigenvalues --- 0.22017 0.22683 0.22863 0.22987 0.23846 Eigenvalues --- 0.24036 0.24290 0.24661 0.24779 0.25018 Eigenvalues --- 0.25125 0.25535 0.25858 0.26033 0.28261 Eigenvalues --- 0.29539 0.30095 0.30459 0.30981 0.32474 Eigenvalues --- 0.33237 0.34041 0.34414 0.34843 0.35014 Eigenvalues --- 0.35158 0.35204 0.35291 0.35391 0.35418 Eigenvalues --- 0.35447 0.35474 0.35625 0.35705 0.35792 Eigenvalues --- 0.36005 0.36223 0.36906 0.40672 0.42211 Eigenvalues --- 0.42425 0.42616 0.44231 0.45842 0.46643 Eigenvalues --- 0.46832 0.47933 0.48364 0.49100 0.50498 Eigenvalues --- 0.51287 0.51421 0.52036 0.52742 0.53523 Eigenvalues --- 0.55032 0.56215 0.56862 0.58200 0.61259 Eigenvalues --- 0.64732 0.68179 1.28582 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 235 234 233 232 231 230 229 228 227 226 RFO step: Lambda=-2.03545002D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.46957 0.53043 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003036 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29304 0.00000 0.00000 -0.00000 -0.00000 3.29304 R2 3.24018 0.00000 -0.00000 0.00000 0.00000 3.24018 R3 2.53678 0.00000 -0.00000 0.00000 0.00000 2.53678 R4 2.55221 0.00000 -0.00000 0.00000 0.00000 2.55221 R5 1.84800 0.00000 -0.00000 0.00000 0.00000 1.84800 R6 2.60080 -0.00000 0.00000 -0.00000 -0.00000 2.60080 R7 2.55997 0.00000 0.00000 -0.00000 -0.00000 2.55997 R8 2.49910 -0.00000 0.00000 -0.00000 -0.00000 2.49910 R9 2.55995 0.00000 -0.00000 0.00000 0.00000 2.55995 R10 2.49648 -0.00000 -0.00000 0.00000 0.00000 2.49648 R11 2.53354 0.00000 -0.00000 0.00000 0.00000 2.53354 R12 2.74557 -0.00000 0.00000 -0.00000 -0.00000 2.74557 R13 2.45942 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0.00000 0.00000 2.52421 R32 2.79141 -0.00000 -0.00000 -0.00000 -0.00000 2.79141 R33 2.05062 0.00000 -0.00000 0.00000 0.00000 2.05062 R34 2.58393 0.00000 0.00000 0.00000 0.00000 2.58393 R35 2.04105 0.00000 -0.00000 0.00000 -0.00000 2.04105 R36 2.78904 0.00000 0.00000 0.00000 0.00000 2.78904 R37 2.64643 0.00000 0.00000 0.00000 0.00000 2.64643 R38 2.64541 -0.00000 0.00000 0.00000 0.00000 2.64541 R39 2.61821 0.00000 0.00000 -0.00000 -0.00000 2.61821 R40 2.04914 0.00000 -0.00000 0.00000 -0.00000 2.04914 R41 2.64493 -0.00000 0.00000 -0.00000 -0.00000 2.64493 R42 2.04840 -0.00000 -0.00000 0.00000 -0.00000 2.04840 R43 2.64376 -0.00000 0.00000 -0.00000 -0.00000 2.64376 R44 2.71260 -0.00000 -0.00000 -0.00000 -0.00000 2.71260 R45 2.61927 0.00000 0.00000 -0.00000 -0.00000 2.61927 R46 2.04860 -0.00000 -0.00000 0.00000 -0.00000 2.04860 R47 2.04722 0.00000 -0.00000 0.00000 -0.00000 2.04722 A1 1.55382 -0.00000 0.00000 0.00000 0.00000 1.55382 A2 1.86579 0.00000 -0.00000 0.00000 -0.00000 1.86579 A3 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-0.00000 -0.00000 -0.00000 -0.00000 0.02182 D91 0.00885 0.00000 -0.00000 -0.00000 -0.00000 0.00884 D92 -3.12024 -0.00000 -0.00000 -0.00000 -0.00000 -3.12024 D93 3.13425 0.00000 0.00000 0.00000 0.00000 3.13425 D94 -0.00632 0.00000 0.00000 0.00000 0.00000 -0.00632 D95 -0.00689 0.00000 0.00000 0.00000 0.00000 -0.00689 D96 3.13573 -0.00000 0.00000 0.00000 0.00000 3.13573 D97 -0.00478 -0.00000 -0.00000 0.00000 0.00000 -0.00478 D98 -3.14010 -0.00000 -0.00000 -0.00000 -0.00000 -3.14010 D99 3.12451 -0.00000 0.00000 0.00000 0.00000 3.12451 D100 -0.01082 0.00000 0.00000 0.00000 0.00000 -0.01082 D101 -0.00135 0.00000 0.00000 0.00000 0.00000 -0.00135 D102 -3.13954 0.00000 -0.00000 0.00000 0.00000 -3.13954 D103 3.13399 0.00000 0.00000 0.00000 0.00000 3.13399 D104 -0.00420 0.00000 0.00000 0.00000 0.00000 -0.00420 D105 0.00328 0.00000 0.00000 -0.00000 -0.00000 0.00328 D106 -3.14003 0.00000 -0.00000 -0.00000 -0.00000 -3.14003 D107 3.14146 -0.00000 0.00000 -0.00000 -0.00000 3.14146 D108 -0.00185 0.00000 0.00000 -0.00000 -0.00000 -0.00185 D109 0.00090 -0.00000 -0.00000 -0.00000 -0.00000 0.00090 D110 3.14146 0.00000 -0.00000 0.00000 -0.00000 3.14146 D111 -3.13897 -0.00000 -0.00000 -0.00000 -0.00000 -3.13897 D112 0.00159 0.00000 -0.00000 -0.00000 -0.00000 0.00159 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000141 0.000006 NO RMS Displacement 0.000030 0.000004 NO Predicted change in Energy=-4.029108D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.698589 5.255635 7.297015 2 9 0 -1.098357 8.020834 3.889193 3 9 0 3.916367 9.708282 4.006320 4 8 0 3.114795 5.639118 4.848451 5 1 0 3.293438 5.419490 3.912410 6 7 0 5.245607 7.458525 0.932369 7 7 0 4.379189 6.034008 2.446627 8 7 0 4.970334 7.082094 3.068873 9 7 0 2.057537 7.509888 8.469822 10 7 0 -0.507643 9.397681 15.390513 11 6 0 4.568169 6.309401 1.168464 12 6 0 5.475855 7.918195 2.150814 13 6 0 4.955341 7.170379 4.519004 14 6 0 3.553382 6.928341 5.047697 15 6 0 2.441461 8.032677 4.942316 16 6 0 1.081346 7.560675 4.600068 17 6 0 0.135985 8.437657 4.212790 18 6 0 0.376346 9.857378 4.376344 19 6 0 1.664922 10.258622 4.339072 20 6 0 2.680431 9.398544 4.454162 21 6 0 3.101053 7.551043 6.299576 22 6 0 2.320438 6.882272 7.360408 23 6 0 1.044180 5.475830 8.866481 24 6 0 1.333857 6.725493 9.339872 25 6 0 0.939464 7.282821 10.648350 26 6 0 0.403352 6.470803 11.655530 27 6 0 0.027317 7.009770 12.875252 28 6 0 0.189780 8.380481 13.107059 29 6 0 0.730938 9.201235 12.111692 30 6 0 1.101430 8.651345 10.894519 31 6 0 -0.195924 8.943273 14.369994 32 1 0 4.204465 5.657418 0.387775 33 1 0 5.989682 8.831482 2.410325 34 1 0 0.851258 6.506391 4.679711 35 1 0 -0.454276 10.488427 4.687124 36 1 0 3.741177 8.326410 6.707720 37 1 0 0.481593 4.685491 9.341270 38 1 0 0.286074 5.404499 11.497200 39 1 0 -0.385575 6.374030 13.650064 40 1 0 0.857362 10.262436 12.293585 41 1 0 1.521053 9.280564 10.118872 42 1 0 5.341370 8.145068 4.804005 43 1 0 5.601834 6.391989 4.932294 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.204083 0.000000 3 F 5.964334 5.292320 0.000000 4 O 2.854499 4.933902 4.231998 0.000000 5 H 3.745122 5.104448 4.334812 0.977917 0.000000 6 N 7.612016 7.021743 4.034533 4.815216 4.104787 7 N 5.596227 6.002665 4.018350 2.742881 1.924840 8 N 5.649554 6.195415 2.981027 2.948238 2.507546 9 N 2.566316 5.585955 5.311406 4.210926 5.164031 10 N 9.355678 11.598492 12.217536 11.763670 12.728750 11 C 6.848653 6.514666 4.475563 4.012964 3.153747 12 C 6.916672 6.800938 3.013191 4.248064 3.756287 13 C 4.689353 6.145502 2.789850 2.416798 2.489074 14 C 3.361196 4.916741 2.990702 1.376283 1.906063 15 C 3.715970 3.693172 2.420555 2.488236 2.935186 16 C 3.601072 2.338417 3.605842 2.808734 3.154503 17 C 4.698876 1.342406 3.993546 4.136326 4.378249 18 C 5.608448 2.405194 3.562429 5.051308 5.330995 19 C 5.812094 3.584103 2.341496 4.868410 5.123602 20 C 5.119524 4.061590 1.350569 3.804921 4.062283 21 C 2.868918 4.864740 3.252297 2.400294 3.206101 22 C 1.742602 5.003380 4.667251 2.913136 3.869773 23 C 1.714631 5.986728 7.055797 4.523126 5.441061 24 C 2.542986 6.107657 6.634242 4.952254 5.916329 25 C 3.989637 7.098139 7.672116 6.408795 7.374692 26 C 4.706477 8.060628 9.018479 7.374276 8.331492 27 C 6.081683 9.112554 10.053090 8.708658 9.671042 28 C 6.767406 9.314381 9.923405 9.180163 10.146020 29 C 6.299621 8.505831 8.723595 8.433630 9.385958 30 C 4.982919 7.369613 7.515868 7.048552 7.999977 31 C 8.198468 10.559946 11.175952 10.608396 11.573838 32 H 7.360601 6.779792 5.439335 4.591879 3.648237 33 H 7.421584 7.285911 2.759460 4.939699 4.600835 34 H 3.022026 2.592190 4.483353 2.429864 2.781070 35 H 6.231249 2.672181 4.491618 6.023296 6.351351 36 H 3.734849 5.608793 3.039379 3.327278 4.057636 37 H 2.446451 6.583760 8.092453 5.294202 6.157738 38 H 4.433837 8.163554 9.370958 7.229285 8.159258 39 H 6.779069 9.924446 11.073651 9.500583 10.453142 40 H 7.123301 8.915347 8.851178 9.049922 9.981616 41 H 4.918786 6.874382 6.579040 6.601324 7.521264 42 H 5.275773 6.505567 2.260658 3.352522 3.523881 43 H 4.703034 6.973790 3.833539 2.599848 2.704553 6 7 8 9 10 6 N 0.000000 7 N 2.252311 0.000000 8 N 2.186807 1.354668 0.000000 9 N 8.184108 6.621720 6.151231 0.000000 10 N 15.681140 14.238667 13.681850 7.618391 0.000000 11 C 1.354677 1.321081 2.090537 7.813723 15.413242 12 C 1.322467 2.200077 1.340690 7.195935 14.604136 13 C 3.609880 2.432702 1.452894 4.911364 12.369106 14 C 4.481143 2.871821 2.438676 3.779774 11.382593 15 C 4.926719 3.738707 3.287643 3.586643 10.941905 16 C 5.550092 4.224191 4.206879 3.991306 11.060433 17 C 6.150456 5.186680 5.149470 4.761873 11.237321 18 C 6.428465 5.862143 5.524167 5.009359 11.059144 19 C 5.680446 5.366186 4.757046 4.977227 11.295823 20 C 4.769363 4.270372 3.539580 4.481132 11.391558 21 C 5.780534 4.333618 3.761857 2.408441 9.953789 22 C 7.085786 5.394743 5.047688 1.301468 8.877382 23 C 9.194194 7.255920 7.183803 2.306864 7.768660 24 C 9.301894 7.567631 7.257863 1.376944 6.866000 25 C 10.628924 8.981064 8.587007 2.459193 5.390256 26 C 11.807168 10.040019 9.744829 3.736945 4.831834 27 C 13.040873 11.342271 10.981972 4.876446 3.509251 28 C 13.214934 11.691959 11.193958 5.074487 2.595237 29 C 12.181812 10.805302 10.209595 4.228917 3.510462 30 C 10.855480 9.431916 8.869707 2.845386 4.833229 31 C 14.573417 13.098174 12.564615 6.476473 1.159791 32 H 2.150476 2.100290 3.131220 8.565070 16.164024 33 H 2.150119 3.228136 2.129111 7.343424 14.526566 34 H 5.853156 4.201918 4.460160 4.102080 11.177095 35 H 7.467741 6.944354 6.606681 5.430443 10.758956 36 H 6.030855 4.880480 4.037371 2.570283 9.725790 37 H 10.054609 8.034044 8.076848 3.349663 7.731537 38 H 11.850386 9.953027 9.787406 4.090936 5.633239 39 H 13.950847 12.179311 11.880603 5.838997 3.490921 40 H 12.497833 11.280312 10.588977 4.861903 3.493137 41 H 10.078887 8.807521 8.150663 2.478402 5.649737 42 H 3.933202 3.307506 2.068397 4.962381 12.159529 43 H 4.154972 2.793126 2.085036 5.130871 12.479353 11 12 13 14 15 11 C 0.000000 12 C 2.092158 0.000000 13 C 3.480992 2.537418 0.000000 14 C 4.057256 3.614920 1.517758 0.000000 15 C 4.662029 4.124698 2.691160 1.570679 0.000000 16 C 5.049705 5.043647 3.894450 2.590594 1.479808 17 C 5.782875 5.747678 4.992590 3.828016 2.451823 18 C 6.360033 5.892233 5.311075 4.373046 2.813283 19 C 5.837631 4.978884 4.516246 3.893482 2.433464 20 C 4.888984 3.912958 3.184986 2.686304 1.470032 21 C 5.479271 4.794446 2.598793 1.469544 1.584042 22 C 6.612159 6.178160 3.885781 2.621241 2.680532 23 C 8.507220 8.408631 6.088451 4.794684 4.887631 24 C 8.798058 8.382198 6.045977 4.836343 4.719536 25 C 10.197219 9.653531 7.328628 6.190762 5.947866 26 C 11.284959 10.870366 8.493528 7.334541 7.187530 27 C 12.576117 12.063390 9.702478 8.585475 8.354993 28 C 12.883700 12.173562 9.895939 8.853014 8.476678 29 C 11.951622 11.107634 8.922940 7.939286 7.462665 30 C 10.587687 9.804360 7.595596 6.570094 6.132468 31 C 14.279854 13.510301 11.257028 10.248047 9.831892 32 H 1.080203 3.136216 4.463174 4.873810 5.430827 33 H 3.150208 1.079563 2.876743 4.063648 4.431584 34 H 5.116941 5.456685 4.160554 2.759516 2.219743 35 H 7.420928 6.943012 6.348359 5.372666 3.805407 36 H 5.952781 4.892969 2.757005 2.178427 2.211830 37 H 9.280729 9.332507 7.031596 5.735942 5.864771 38 H 11.217752 10.982141 8.579953 7.388740 7.383733 39 H 13.428853 12.998984 10.608290 9.477519 9.304200 40 H 12.375980 11.388667 9.316563 8.419477 7.843618 41 H 9.910728 8.999248 6.899691 5.948120 5.403805 42 H 4.145440 2.666267 1.086398 2.176399 2.905380 43 H 3.904062 3.175186 1.093001 2.120648 3.560886 16 17 18 19 20 16 C 0.000000 17 C 1.346399 0.000000 18 C 2.412867 1.449183 0.000000 19 C 2.772652 2.381074 1.350117 0.000000 20 C 2.440517 2.730526 2.350616 1.335754 0.000000 21 C 2.639628 3.732611 4.054878 3.638273 2.644945 22 C 3.100815 4.135040 4.640624 4.577981 3.861021 23 C 4.748709 5.590534 6.309144 6.614972 6.126464 24 C 4.819443 5.536549 5.946608 6.131934 5.729627 25 C 6.056323 6.587537 6.803198 7.013463 6.773124 26 C 7.171265 7.702881 8.028460 8.334848 8.100399 27 C 8.360211 8.780029 8.970068 9.279179 9.146584 28 C 8.592780 8.894615 8.856716 9.087412 9.061591 29 C 7.696669 7.957994 7.771220 7.899621 7.904253 30 C 6.388277 6.754498 6.668348 6.773090 6.673061 31 C 9.949595 10.175195 10.051672 10.286510 10.334622 32 H 5.578501 6.238029 6.942827 6.575188 5.731859 33 H 5.522833 6.137569 6.035499 4.945740 3.930645 34 H 1.082034 2.111733 3.398041 3.854519 3.429475 35 H 3.307181 2.186106 1.088457 2.159849 3.326936 36 H 3.478972 4.385711 4.370500 3.695237 2.711674 37 H 5.577220 6.363921 7.170075 7.581691 7.136637 38 H 7.269936 7.892096 8.398980 8.757998 8.443324 39 H 9.244588 9.674333 9.935599 10.295104 10.154442 40 H 8.157198 8.315614 7.942175 7.995401 8.094840 41 H 5.797289 6.124599 5.883851 5.863735 5.783340 42 H 4.304754 5.247016 5.269380 4.266093 2.962126 43 H 4.680919 5.880302 6.294738 5.549958 4.219310 21 22 23 24 25 21 C 0.000000 22 C 1.477153 0.000000 23 C 3.889247 2.423875 0.000000 24 C 3.612190 2.217251 1.367359 0.000000 25 C 4.863769 3.588606 2.539930 1.475897 0.000000 26 C 6.093501 4.721504 3.029757 2.508581 1.400429 27 C 7.278760 5.973957 4.411035 3.779784 2.421913 28 C 7.450189 6.309385 5.210519 4.270784 2.795020 29 C 6.490091 5.520761 4.950572 3.765075 2.421810 30 C 5.130562 4.135885 3.768304 2.485931 1.399889 31 C 8.828364 7.727490 6.621909 5.706215 4.230465 32 H 6.304976 7.325806 9.050349 9.461566 10.889516 33 H 5.010985 6.462669 8.797746 8.609909 9.786118 34 H 2.962573 3.079921 4.316053 4.690204 6.019574 35 H 4.885549 5.277295 6.696158 6.245411 6.910473 36 H 1.085143 2.128388 4.478822 3.909776 4.946437 37 H 4.932024 3.482960 1.080076 2.210875 2.943507 38 H 6.288645 4.841022 2.738703 2.738053 2.162304 39 H 8.220196 6.865901 5.072833 4.653786 3.404691 40 H 6.950823 6.156487 5.889952 4.632648 3.404650 41 H 4.480477 3.741651 4.033844 2.677736 2.146991 42 H 2.758372 4.154020 6.488018 6.216868 7.367266 43 H 3.076811 4.111408 6.090105 6.144396 7.429978 26 27 28 29 30 26 C 0.000000 27 C 1.385499 0.000000 28 C 2.408199 1.399635 0.000000 29 C 2.787589 2.425000 1.399015 0.000000 30 C 2.412719 2.787793 2.408279 1.386057 0.000000 31 C 3.720289 2.454083 1.435446 2.454698 3.721193 32 H 11.919411 13.236861 13.612970 12.730839 11.357116 33 H 11.056840 12.181262 12.176305 11.041179 9.793315 34 H 6.990274 8.252221 8.658520 7.906389 6.579305 35 H 8.089222 8.909457 8.703652 7.627962 6.657841 36 H 6.250214 7.318794 7.318940 6.247381 4.960154 37 H 2.923912 4.254135 5.283870 5.303711 4.304043 38 H 1.084356 2.131402 3.384877 3.871783 3.401476 39 H 2.147077 1.083965 2.156788 3.406799 3.871741 40 H 3.871655 3.406926 2.156191 1.084074 2.147689 41 H 3.391951 3.871096 3.392890 2.145205 1.083341 42 H 8.609912 9.730010 9.774202 8.704818 7.438264 43 H 8.498960 9.723552 10.003560 9.119279 7.804258 31 32 33 34 35 31 C 0.000000 32 H 15.022074 0.000000 33 H 13.465062 4.165620 0.000000 34 H 10.046719 5.512302 6.079438 0.000000 35 H 9.808783 7.970377 7.032345 4.190594 0.000000 36 H 8.636650 6.876035 4.876319 3.972018 5.134097 37 H 6.623881 9.745229 9.775801 5.018213 7.497399 38 H 4.583469 11.782914 11.262622 6.929051 8.530626 39 H 2.674934 14.052413 13.153506 9.056186 9.862418 40 H 2.676019 13.196878 11.227964 8.489934 7.722028 41 H 4.597152 10.724838 8.921436 6.142405 5.904638 42 H 11.081827 5.194617 2.573165 4.781404 6.252560 43 H 11.366320 4.810913 3.530139 4.758661 7.315557 36 37 38 39 40 36 H 0.000000 37 H 5.551285 0.000000 38 H 6.588961 2.281060 0.000000 39 H 8.308912 4.708382 2.454777 0.000000 40 H 6.577725 6.321367 4.955819 4.301701 0.000000 41 H 4.180349 4.774918 4.295211 4.955047 2.476677 42 H 2.493519 7.494857 8.824148 10.685843 8.982393 43 H 3.218100 6.969080 8.504730 10.575864 9.574913 41 42 43 41 H 0.000000 42 H 6.643191 0.000000 43 H 7.203973 1.776959 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3249902 0.0642609 0.0618947 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.0074751764 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2862.9733541248 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ 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-94797.chk" B after Tr= -0.000005 -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= 36561243. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1234. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 3338 1234. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 729. Iteration 1 A^-1*A deviation from orthogonality is 2.04D-15 for 2361 1843. Error on total polarization charges = 0.00838 SCF Done: E(RwB97XD) = -1754.31092692 A.U. after 4 cycles NFock= 4 Conv=0.62D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001552 -0.000000422 0.000000141 2 9 -0.000000155 -0.000002446 -0.000000128 3 9 -0.000001337 0.000001075 -0.000000013 4 8 0.000001589 0.000000651 -0.000000067 5 1 0.000001625 0.000000536 0.000000264 6 7 0.000000494 0.000001902 -0.000000047 7 7 0.000001255 0.000001356 0.000000200 8 7 0.000000564 0.000001753 0.000000096 9 7 -0.000000130 0.000000048 -0.000000072 10 7 -0.000001671 -0.000001385 -0.000000205 11 6 0.000001051 0.000001313 0.000000352 12 6 -0.000000154 0.000001985 0.000000202 13 6 0.000000416 0.000001915 0.000000134 14 6 0.000000128 0.000000446 0.000000111 15 6 0.000000090 0.000000494 0.000000040 16 6 0.000000010 -0.000000834 -0.000000013 17 6 -0.000000478 -0.000001699 -0.000000208 18 6 -0.000001378 -0.000001245 -0.000000223 19 6 -0.000001737 -0.000000532 -0.000000161 20 6 -0.000001352 0.000000164 -0.000000146 21 6 0.000000328 0.000000645 0.000000058 22 6 0.000000406 0.000000190 0.000000111 23 6 0.000001542 -0.000000631 0.000000013 24 6 0.000000448 -0.000000481 0.000000059 25 6 0.000000074 -0.000000579 -0.000000045 26 6 0.000000624 -0.000000980 -0.000000111 27 6 0.000000145 -0.000001066 0.000000044 28 6 -0.000000838 -0.000001109 -0.000000188 29 6 -0.000001379 -0.000000657 -0.000000085 30 6 -0.000000914 -0.000000679 -0.000000145 31 6 -0.000001195 -0.000001255 -0.000000123 32 1 0.000001623 0.000001083 0.000000170 33 1 -0.000000700 0.000002436 0.000000118 34 1 0.000000847 -0.000001071 0.000000005 35 1 -0.000001932 -0.000001951 -0.000000255 36 1 -0.000000475 0.000001052 0.000000076 37 1 0.000001916 -0.000001044 0.000000077 38 1 0.000001329 -0.000001067 0.000000051 39 1 0.000000571 -0.000001418 -0.000000050 40 1 -0.000002109 -0.000000633 -0.000000211 41 1 -0.000001325 -0.000000260 -0.000000143 42 1 -0.000000320 0.000002122 0.000000106 43 1 0.000000953 0.000002279 0.000000208 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002446 RMS 0.000000968 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 0.000000050 Search for a local minimum. Step number 236 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 236 DE= 2.05D-11 DEPred=-4.03D-11 R=-5.08D-01 Trust test=-5.08D-01 RLast= 7.86D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 -1 -1 -1 -1 0 ITU= -1 -1 0 -1 0 0 0 -1 0 -1 0 0 -1 -1 0 0 0 -1 0 -1 ITU= 0 -1 -1 0 0 0 -1 -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 0 0 0 ITU= -1 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 Eigenvalues --- 0.00221 0.00268 0.00364 0.00982 0.01164 Eigenvalues --- 0.01276 0.01558 0.01590 0.01688 0.01818 Eigenvalues --- 0.01867 0.01975 0.01990 0.02057 0.02102 Eigenvalues --- 0.02117 0.02144 0.02158 0.02165 0.02198 Eigenvalues --- 0.02212 0.02226 0.02257 0.02274 0.02391 Eigenvalues --- 0.02466 0.02530 0.02553 0.02601 0.02808 Eigenvalues --- 0.03241 0.03550 0.05079 0.05411 0.05500 Eigenvalues --- 0.05827 0.06322 0.06630 0.07126 0.07309 Eigenvalues --- 0.07927 0.08263 0.09242 0.10426 0.12347 Eigenvalues --- 0.13162 0.15153 0.15855 0.15914 0.15969 Eigenvalues --- 0.15994 0.16002 0.16010 0.16038 0.16131 Eigenvalues --- 0.16734 0.17801 0.19288 0.20636 0.20838 Eigenvalues --- 0.22017 0.22683 0.22863 0.22987 0.23846 Eigenvalues --- 0.24036 0.24290 0.24661 0.24779 0.25018 Eigenvalues --- 0.25125 0.25535 0.25858 0.26033 0.28261 Eigenvalues --- 0.29539 0.30095 0.30459 0.30981 0.32474 Eigenvalues --- 0.33237 0.34041 0.34414 0.34843 0.35014 Eigenvalues --- 0.35158 0.35204 0.35291 0.35391 0.35418 Eigenvalues --- 0.35447 0.35474 0.35625 0.35705 0.35792 Eigenvalues --- 0.36005 0.36223 0.36906 0.40672 0.42211 Eigenvalues --- 0.42425 0.42616 0.44231 0.45842 0.46643 Eigenvalues --- 0.46832 0.47933 0.48364 0.49100 0.50498 Eigenvalues --- 0.51287 0.51421 0.52036 0.52742 0.53523 Eigenvalues --- 0.55032 0.56215 0.56862 0.58200 0.61259 Eigenvalues --- 0.64732 0.68179 1.28582 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 236 235 234 233 232 231 230 229 228 227 RFO step: Lambda=-3.72532978D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.68215 0.31785 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000797 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29304 0.00000 0.00000 0.00000 0.00000 3.29304 R2 3.24018 -0.00000 -0.00000 -0.00000 -0.00000 3.24018 R3 2.53678 -0.00000 -0.00000 0.00000 0.00000 2.53678 R4 2.55221 0.00000 -0.00000 0.00000 -0.00000 2.55221 R5 1.84800 -0.00000 -0.00000 -0.00000 -0.00000 1.84800 R6 2.60080 -0.00000 0.00000 -0.00000 -0.00000 2.60080 R7 2.55997 0.00000 0.00000 0.00000 0.00000 2.55997 R8 2.49910 0.00000 0.00000 0.00000 0.00000 2.49910 R9 2.55995 -0.00000 -0.00000 -0.00000 -0.00000 2.55995 R10 2.49648 -0.00000 -0.00000 -0.00000 -0.00000 2.49648 R11 2.53354 -0.00000 -0.00000 -0.00000 -0.00000 2.53354 R12 2.74557 -0.00000 0.00000 0.00000 0.00000 2.74557 R13 2.45942 -0.00000 -0.00000 -0.00000 -0.00000 2.45942 R14 2.60205 -0.00000 0.00000 0.00000 0.00000 2.60205 R15 2.19169 0.00000 -0.00000 0.00000 0.00000 2.19169 R16 2.04129 0.00000 -0.00000 0.00000 -0.00000 2.04129 R17 2.04008 0.00000 0.00000 -0.00000 -0.00000 2.04008 R18 2.86815 -0.00000 0.00000 0.00000 0.00000 2.86815 R19 2.05300 0.00000 0.00000 -0.00000 0.00000 2.05300 R20 2.06547 0.00000 0.00000 0.00000 0.00000 2.06547 R21 2.96815 -0.00000 -0.00000 0.00000 -0.00000 2.96815 R22 2.77704 0.00000 0.00000 0.00000 0.00000 2.77704 R23 2.79643 0.00000 0.00000 0.00000 0.00000 2.79643 R24 2.77796 -0.00000 0.00000 -0.00000 0.00000 2.77796 R25 2.99340 0.00000 0.00000 -0.00000 -0.00000 2.99340 R26 2.54433 -0.00000 -0.00000 -0.00000 -0.00000 2.54433 R27 2.04475 0.00000 0.00000 0.00000 0.00000 2.04475 R28 2.73856 0.00000 0.00000 0.00000 0.00000 2.73856 R29 2.55135 -0.00000 -0.00000 -0.00000 -0.00000 2.55135 R30 2.05689 0.00000 -0.00000 -0.00000 -0.00000 2.05689 R31 2.52421 -0.00000 -0.00000 -0.00000 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0.00090 0.00000 0.00000 -0.00000 0.00000 0.00090 D110 3.14146 -0.00000 0.00000 -0.00000 0.00000 3.14146 D111 -3.13897 0.00000 0.00000 -0.00000 0.00000 -3.13897 D112 0.00159 -0.00000 0.00000 -0.00000 -0.00000 0.00159 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=-5.856852D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.698599 5.255629 7.297018 2 9 0 -1.098358 8.020842 3.889209 3 9 0 3.916369 9.708281 4.006318 4 8 0 3.114794 5.639116 4.848448 5 1 0 3.293435 5.419490 3.912406 6 7 0 5.245605 7.458525 0.932365 7 7 0 4.379184 6.034009 2.446622 8 7 0 4.970332 7.082092 3.068869 9 7 0 2.057539 7.509886 8.469821 10 7 0 -0.507657 9.397686 15.390505 11 6 0 4.568163 6.309402 1.168460 12 6 0 5.475854 7.918193 2.150810 13 6 0 4.955342 7.170377 4.519000 14 6 0 3.553383 6.928338 5.047695 15 6 0 2.441465 8.032677 4.942319 16 6 0 1.081348 7.560678 4.600075 17 6 0 0.135986 8.437662 4.212803 18 6 0 0.376350 9.857383 4.376359 19 6 0 1.664926 10.258624 4.339082 20 6 0 2.680435 9.398544 4.454166 21 6 0 3.101059 7.551039 6.299576 22 6 0 2.320443 6.882268 7.360409 23 6 0 1.044189 5.475825 8.866483 24 6 0 1.333860 6.725491 9.339872 25 6 0 0.939464 7.282821 10.648348 26 6 0 0.403356 6.470803 11.655531 27 6 0 0.027318 7.009771 12.875250 28 6 0 0.189773 8.380484 13.107054 29 6 0 0.730927 9.201237 12.111684 30 6 0 1.101422 8.651346 10.894513 31 6 0 -0.195934 8.943277 14.369987 32 1 0 4.204458 5.657421 0.387770 33 1 0 5.989684 8.831479 2.410321 34 1 0 0.851258 6.506394 4.679717 35 1 0 -0.454269 10.488432 4.687144 36 1 0 3.741186 8.326404 6.707721 37 1 0 0.481603 4.685485 9.341273 38 1 0 0.286084 5.404497 11.497203 39 1 0 -0.385570 6.374031 13.650065 40 1 0 0.857345 10.262440 12.293574 41 1 0 1.521042 9.280565 10.118864 42 1 0 5.341371 8.145065 4.804001 43 1 0 5.601834 6.391986 4.932288 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.204087 0.000000 3 F 5.964337 5.292320 0.000000 4 O 2.854499 4.933903 4.231998 0.000000 5 H 3.745124 5.104450 4.334812 0.977917 0.000000 6 N 7.612018 7.021752 4.034534 4.815217 4.104787 7 N 5.596227 6.002668 4.018348 2.742880 1.924840 8 N 5.649554 6.195418 2.981026 2.948238 2.507546 9 N 2.566316 5.585943 5.311407 4.210927 5.164032 10 N 9.355678 11.598466 12.217535 11.763671 12.728750 11 C 6.848655 6.514673 4.475562 4.012964 3.153747 12 C 6.916673 6.800943 3.013191 4.248065 3.756287 13 C 4.689351 6.145503 2.789850 2.416798 2.489075 14 C 3.361195 4.916741 2.990703 1.376283 1.906063 15 C 3.715973 3.693172 2.420555 2.488236 2.935187 16 C 3.601076 2.338417 3.605841 2.808735 3.154505 17 C 4.698880 1.342406 3.993545 4.136327 4.378251 18 C 5.608452 2.405194 3.562429 5.051308 5.330997 19 C 5.812098 3.584103 2.341496 4.868410 5.123603 20 C 5.119527 4.061590 1.350569 3.804921 4.062283 21 C 2.868918 4.864739 3.252300 2.400294 3.206102 22 C 1.742603 5.003376 4.667253 2.913137 3.869774 23 C 1.714631 5.986724 7.055799 4.523127 5.441062 24 C 2.542986 6.107646 6.634243 4.952255 5.916330 25 C 3.989637 7.098123 7.672117 6.408796 7.374692 26 C 4.706477 8.060615 9.018479 7.374278 8.331494 27 C 6.081683 9.112538 10.053091 8.708660 9.671044 28 C 6.767406 9.314359 9.923404 9.180164 10.146021 29 C 6.299621 8.505804 8.723594 8.433631 9.385958 30 C 4.982919 7.369589 7.515867 7.048553 7.999977 31 C 8.198468 10.559922 11.175951 10.608397 11.573839 32 H 7.360603 6.779800 5.439334 4.591878 3.648237 33 H 7.421584 7.285916 2.759461 4.939700 4.600835 34 H 3.022030 2.592190 4.483353 2.429864 2.781071 35 H 6.231253 2.672182 4.491618 6.023296 6.351353 36 H 3.734848 5.608793 3.039383 3.327278 4.057636 37 H 2.446450 6.583759 8.092455 5.294203 6.157739 38 H 4.433837 8.163547 9.370959 7.229287 8.159260 39 H 6.779070 9.924432 11.073651 9.500585 10.453144 40 H 7.123301 8.915317 8.851176 9.049922 9.981616 41 H 4.918786 6.874355 6.579039 6.601325 7.521263 42 H 5.275771 6.505566 2.260658 3.352522 3.523882 43 H 4.703031 6.973791 3.833540 2.599849 2.704554 6 7 8 9 10 6 N 0.000000 7 N 2.252311 0.000000 8 N 2.186807 1.354668 0.000000 9 N 8.184110 6.621720 6.151232 0.000000 10 N 15.681141 14.238666 13.681851 7.618391 0.000000 11 C 1.354677 1.321081 2.090537 7.813723 15.413241 12 C 1.322467 2.200077 1.340690 7.195936 14.604137 13 C 3.609881 2.432702 1.452894 4.911365 12.369109 14 C 4.481145 2.871820 2.438676 3.779774 11.382593 15 C 4.926722 3.738707 3.287643 3.586639 10.941899 16 C 5.550097 4.224192 4.206880 3.991298 11.060420 17 C 6.150463 5.186682 5.149472 4.761863 11.237301 18 C 6.428473 5.862146 5.524169 5.009348 11.059122 19 C 5.680452 5.366187 4.757048 4.977219 11.295808 20 C 4.769367 4.270372 3.539580 4.481129 11.391551 21 C 5.780536 4.333617 3.761857 2.408441 9.953789 22 C 7.085788 5.394743 5.047688 1.301468 8.877382 23 C 9.194196 7.255920 7.183803 2.306864 7.768660 24 C 9.301896 7.567631 7.257863 1.376944 6.866000 25 C 10.628925 8.981064 8.587008 2.459193 5.390256 26 C 11.807170 10.040019 9.744830 3.736945 4.831834 27 C 13.040875 11.342272 10.981974 4.876446 3.509251 28 C 13.214935 11.691959 11.193960 5.074487 2.595237 29 C 12.181812 10.805301 10.209596 4.228917 3.510462 30 C 10.855481 9.431916 8.869709 2.845386 4.833229 31 C 14.573418 13.098174 12.564616 6.476473 1.159791 32 H 2.150476 2.100290 3.131220 8.565070 16.164023 33 H 2.150119 3.228136 2.129111 7.343426 14.526568 34 H 5.853161 4.201919 4.460161 4.102073 11.177083 35 H 7.467749 6.944357 6.606683 5.430429 10.758926 36 H 6.030857 4.880479 4.037371 2.570285 9.725792 37 H 10.054611 8.034044 8.076848 3.349663 7.731538 38 H 11.850388 9.953028 9.787407 4.090936 5.633239 39 H 13.950848 12.179312 11.880604 5.838996 3.490921 40 H 12.497833 11.280311 10.588978 4.861903 3.493137 41 H 10.078888 8.807520 8.150664 2.478402 5.649737 42 H 3.933202 3.307506 2.068397 4.962383 12.159533 43 H 4.154972 2.793126 2.085036 5.130874 12.479360 11 12 13 14 15 11 C 0.000000 12 C 2.092157 0.000000 13 C 3.480992 2.537418 0.000000 14 C 4.057256 3.614921 1.517758 0.000000 15 C 4.662031 4.124700 2.691159 1.570678 0.000000 16 C 5.049709 5.043650 3.894450 2.590593 1.479808 17 C 5.782881 5.747683 4.992590 3.828016 2.451824 18 C 6.360038 5.892238 5.311075 4.373046 2.813283 19 C 5.837635 4.978888 4.516246 3.893482 2.433463 20 C 4.888986 3.912960 3.184986 2.686305 1.470032 21 C 5.479271 4.794447 2.598792 1.469544 1.584042 22 C 6.612159 6.178161 3.885781 2.621241 2.680531 23 C 8.507221 8.408632 6.088450 4.794684 4.887631 24 C 8.798058 8.382200 6.045979 4.836343 4.719534 25 C 10.197220 9.653533 7.328630 6.190763 5.947862 26 C 11.284960 10.870368 8.493529 7.334541 7.187527 27 C 12.576118 12.063391 9.702481 8.585475 8.354989 28 C 12.883700 12.173564 9.895942 8.853014 8.476673 29 C 11.951622 11.107635 8.922944 7.939286 7.462659 30 C 10.587687 9.804362 7.595599 6.570095 6.132461 31 C 14.279854 13.510302 11.257031 10.248047 9.831886 32 H 1.080203 3.136216 4.463174 4.873811 5.430829 33 H 3.150208 1.079563 2.876743 4.063649 4.431586 34 H 5.116945 5.456688 4.160554 2.759515 2.219743 35 H 7.420934 6.943017 6.348358 5.372666 3.805407 36 H 5.952781 4.892970 2.757004 2.178427 2.211831 37 H 9.280731 9.332508 7.031595 5.735942 5.864772 38 H 11.217754 10.982142 8.579954 7.388741 7.383732 39 H 13.428854 12.998985 10.608292 9.477520 9.304197 40 H 12.375978 11.388669 9.316567 8.419478 7.843610 41 H 9.910727 8.999250 6.899695 5.948121 5.403797 42 H 4.145440 2.666267 1.086398 2.176399 2.905378 43 H 3.904062 3.175185 1.093001 2.120648 3.560886 16 17 18 19 20 16 C 0.000000 17 C 1.346399 0.000000 18 C 2.412867 1.449184 0.000000 19 C 2.772651 2.381073 1.350116 0.000000 20 C 2.440517 2.730526 2.350616 1.335754 0.000000 21 C 2.639627 3.732611 4.054877 3.638273 2.644946 22 C 3.100812 4.135036 4.640620 4.577979 3.861021 23 C 4.748708 5.590532 6.309142 6.614971 6.126465 24 C 4.819437 5.536540 5.946599 6.131928 5.729625 25 C 6.056314 6.587525 6.803184 7.013454 6.773120 26 C 7.171259 7.702871 8.028449 8.334841 8.100396 27 C 8.360203 8.780016 8.970054 9.279169 9.146580 28 C 8.592769 8.894598 8.856697 9.087399 9.061585 29 C 7.696655 7.957973 7.771197 7.899606 7.904246 30 C 6.388263 6.754479 6.668327 6.773076 6.673055 31 C 9.949583 10.175176 10.051651 10.286496 10.334615 32 H 5.578505 6.238035 6.942833 6.575192 5.731861 33 H 5.522836 6.137574 6.035504 4.945744 3.930648 34 H 1.082034 2.111733 3.398042 3.854519 3.429475 35 H 3.307181 2.186106 1.088457 2.159849 3.326936 36 H 3.478972 4.385711 4.370500 3.695237 2.711676 37 H 5.577220 6.363921 7.170075 7.581691 7.136638 38 H 7.269933 7.892091 8.398974 8.757994 8.443323 39 H 9.244582 9.674322 9.935587 10.295096 10.154439 40 H 8.157182 8.315590 7.942148 7.995382 8.094831 41 H 5.797273 6.124576 5.883826 5.863718 5.783331 42 H 4.304753 5.247015 5.269379 4.266091 2.962124 43 H 4.680919 5.880302 6.294738 5.549957 4.219309 21 22 23 24 25 21 C 0.000000 22 C 1.477153 0.000000 23 C 3.889247 2.423875 0.000000 24 C 3.612191 2.217251 1.367359 0.000000 25 C 4.863769 3.588606 2.539930 1.475897 0.000000 26 C 6.093501 4.721504 3.029758 2.508581 1.400429 27 C 7.278760 5.973957 4.411035 3.779784 2.421913 28 C 7.450189 6.309385 5.210519 4.270784 2.795020 29 C 6.490091 5.520761 4.950572 3.765075 2.421810 30 C 5.130562 4.135885 3.768304 2.485931 1.399889 31 C 8.828364 7.727489 6.621909 5.706215 4.230465 32 H 6.304977 7.325807 9.050351 9.461566 10.889516 33 H 5.010986 6.462671 8.797747 8.609910 9.786120 34 H 2.962572 3.079918 4.316052 4.690198 6.019566 35 H 4.885547 5.277290 6.696154 6.245399 6.910455 36 H 1.085143 2.128388 4.478822 3.909777 4.946438 37 H 4.932024 3.482960 1.080076 2.210875 2.943507 38 H 6.288644 4.841022 2.738704 2.738053 2.162304 39 H 8.220196 6.865901 5.072834 4.653786 3.404691 40 H 6.950823 6.156487 5.889952 4.632647 3.404650 41 H 4.480477 3.741650 4.033844 2.677736 2.146991 42 H 2.758371 4.154020 6.488018 6.216869 7.367268 43 H 3.076810 4.111408 6.090105 6.144398 7.429982 26 27 28 29 30 26 C 0.000000 27 C 1.385499 0.000000 28 C 2.408199 1.399635 0.000000 29 C 2.787589 2.425000 1.399015 0.000000 30 C 2.412719 2.787793 2.408279 1.386057 0.000000 31 C 3.720289 2.454083 1.435446 2.454698 3.721193 32 H 11.919412 13.236862 13.612970 12.730837 11.357115 33 H 11.056841 12.181263 12.176307 11.041182 9.793317 34 H 6.990269 8.252214 8.658509 7.906377 6.579293 35 H 8.089207 8.909438 8.703626 7.627932 6.657814 36 H 6.250214 7.318795 7.318942 6.247384 4.960158 37 H 2.923913 4.254136 5.283870 5.303711 4.304042 38 H 1.084356 2.131403 3.384877 3.871783 3.401476 39 H 2.147077 1.083965 2.156788 3.406798 3.871741 40 H 3.871655 3.406926 2.156191 1.084074 2.147689 41 H 3.391951 3.871096 3.392890 2.145205 1.083341 42 H 8.609913 9.730011 9.774204 8.704822 7.438267 43 H 8.498963 9.723556 10.003566 9.119286 7.804265 31 32 33 34 35 31 C 0.000000 32 H 15.022073 0.000000 33 H 13.465065 4.165620 0.000000 34 H 10.046708 5.512306 6.079441 0.000000 35 H 9.808755 7.970384 7.032350 4.190594 0.000000 36 H 8.636652 6.876036 4.876319 3.972017 5.134096 37 H 6.623881 9.745230 9.775802 5.018213 7.497397 38 H 4.583469 11.782916 11.262623 6.929049 8.530617 39 H 2.674934 14.052414 13.153507 9.056181 9.862402 40 H 2.676019 13.196875 11.227966 8.489919 7.721993 41 H 4.597152 10.724835 8.921439 6.142390 5.904606 42 H 11.081831 5.194617 2.573165 4.781402 6.252557 43 H 11.366326 4.810913 3.530137 4.758662 7.315556 36 37 38 39 40 36 H 0.000000 37 H 5.551285 0.000000 38 H 6.588961 2.281061 0.000000 39 H 8.308912 4.708382 2.454777 0.000000 40 H 6.577729 6.321367 4.955819 4.301701 0.000000 41 H 4.180354 4.774918 4.295211 4.955047 2.476677 42 H 2.493517 7.494856 8.824148 10.685844 8.982397 43 H 3.218097 6.969079 8.504731 10.575868 9.574921 41 42 43 41 H 0.000000 42 H 6.643196 0.000000 43 H 7.203981 1.776959 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3249905 0.0642610 0.0618947 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.0076202639 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2862.9734992087 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ 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-94797.chk" B after Tr= 0.000002 -0.000001 0.000001 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36561243. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 381. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 1807 1314. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 381. Iteration 1 A^-1*A deviation from orthogonality is 2.58D-15 for 2706 2506. Error on total polarization charges = 0.00838 SCF Done: E(RwB97XD) = -1754.31092692 A.U. after 2 cycles NFock= 2 Conv=0.94D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001524 -0.000000344 0.000000097 2 9 -0.000000068 -0.000002431 -0.000000172 3 9 -0.000001367 0.000001045 0.000000031 4 8 0.000001522 0.000000641 0.000000096 5 1 0.000001649 0.000000598 0.000000210 6 7 0.000000334 0.000001920 0.000000047 7 7 0.000001417 0.000001316 0.000000184 8 7 0.000000441 0.000001788 0.000000127 9 7 0.000000002 0.000000025 0.000000035 10 7 -0.000001598 -0.000001417 -0.000000170 11 6 0.000001087 0.000001272 0.000000263 12 6 -0.000000040 0.000001986 0.000000220 13 6 0.000000426 0.000001900 0.000000086 14 6 0.000000330 0.000000437 0.000000090 15 6 -0.000000007 0.000000509 0.000000033 16 6 0.000000077 -0.000000938 0.000000047 17 6 -0.000000714 -0.000001537 -0.000000190 18 6 -0.000001348 -0.000001368 -0.000000250 19 6 -0.000001666 -0.000000613 -0.000000204 20 6 -0.000001299 0.000000308 -0.000000104 21 6 0.000000215 0.000000616 0.000000033 22 6 0.000000401 0.000000141 0.000000047 23 6 0.000001444 -0.000000607 0.000000016 24 6 0.000000455 -0.000000523 0.000000038 25 6 0.000000068 -0.000000618 -0.000000060 26 6 0.000000549 -0.000000951 -0.000000061 27 6 0.000000131 -0.000001066 -0.000000027 28 6 -0.000000821 -0.000001068 -0.000000103 29 6 -0.000001325 -0.000000745 -0.000000074 30 6 -0.000000887 -0.000000591 -0.000000111 31 6 -0.000001248 -0.000001256 -0.000000246 32 1 0.000001631 0.000001069 0.000000161 33 1 -0.000000707 0.000002458 0.000000098 34 1 0.000000836 -0.000001108 0.000000021 35 1 -0.000001968 -0.000001923 -0.000000316 36 1 -0.000000485 0.000001091 0.000000054 37 1 0.000001912 -0.000001030 0.000000071 38 1 0.000001280 -0.000001069 0.000000022 39 1 0.000000538 -0.000001413 -0.000000063 40 1 -0.000002049 -0.000000631 -0.000000189 41 1 -0.000001290 -0.000000271 -0.000000120 42 1 -0.000000316 0.000002119 0.000000112 43 1 0.000000933 0.000002277 0.000000219 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002458 RMS 0.000000963 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 0.000000075 Search for a local minimum. Step number 237 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 237 DE= 1.41D-11 DEPred=-5.86D-12 R=-2.41D+00 Trust test=-2.41D+00 RLast= 2.40D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 0 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 -1 -1 -1 -1 ITU= 0 -1 -1 0 -1 0 0 0 -1 0 -1 0 0 -1 -1 0 0 0 -1 0 ITU= -1 0 -1 -1 0 0 0 -1 -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 0 0 ITU= 0 -1 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 Eigenvalues --- 0.00221 0.00268 0.00364 0.00982 0.01164 Eigenvalues --- 0.01276 0.01558 0.01590 0.01688 0.01818 Eigenvalues --- 0.01867 0.01975 0.01990 0.02057 0.02102 Eigenvalues --- 0.02117 0.02144 0.02158 0.02165 0.02198 Eigenvalues --- 0.02212 0.02226 0.02257 0.02274 0.02391 Eigenvalues --- 0.02466 0.02530 0.02553 0.02601 0.02808 Eigenvalues --- 0.03241 0.03550 0.05079 0.05411 0.05500 Eigenvalues --- 0.05827 0.06322 0.06630 0.07126 0.07309 Eigenvalues --- 0.07927 0.08263 0.09242 0.10426 0.12347 Eigenvalues --- 0.13162 0.15153 0.15855 0.15914 0.15969 Eigenvalues --- 0.15994 0.16002 0.16010 0.16038 0.16131 Eigenvalues --- 0.16734 0.17801 0.19288 0.20636 0.20838 Eigenvalues --- 0.22017 0.22683 0.22863 0.22987 0.23846 Eigenvalues --- 0.24036 0.24290 0.24661 0.24779 0.25018 Eigenvalues --- 0.25125 0.25535 0.25858 0.26033 0.28261 Eigenvalues --- 0.29539 0.30095 0.30459 0.30981 0.32474 Eigenvalues --- 0.33237 0.34041 0.34414 0.34843 0.35014 Eigenvalues --- 0.35158 0.35204 0.35291 0.35391 0.35418 Eigenvalues --- 0.35447 0.35474 0.35625 0.35705 0.35792 Eigenvalues --- 0.36005 0.36223 0.36906 0.40672 0.42211 Eigenvalues --- 0.42425 0.42616 0.44231 0.45842 0.46643 Eigenvalues --- 0.46832 0.47933 0.48364 0.49100 0.50498 Eigenvalues --- 0.51287 0.51421 0.52036 0.52742 0.53523 Eigenvalues --- 0.55032 0.56215 0.56862 0.58200 0.61259 Eigenvalues --- 0.64732 0.68179 1.28582 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 237 236 235 234 233 232 231 230 229 228 RFO step: Lambda=-1.36203890D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.32413 0.67587 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000968 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29304 0.00000 -0.00000 0.00000 -0.00000 3.29304 R2 3.24018 -0.00000 0.00000 -0.00000 -0.00000 3.24018 R3 2.53678 -0.00000 -0.00000 -0.00000 -0.00000 2.53678 R4 2.55221 -0.00000 0.00000 0.00000 0.00000 2.55221 R5 1.84800 -0.00000 0.00000 0.00000 0.00000 1.84800 R6 2.60080 -0.00000 0.00000 -0.00000 -0.00000 2.60080 R7 2.55997 0.00000 -0.00000 0.00000 -0.00000 2.55997 R8 2.49910 0.00000 -0.00000 0.00000 -0.00000 2.49910 R9 2.55995 -0.00000 0.00000 0.00000 0.00000 2.55995 R10 2.49648 -0.00000 0.00000 -0.00000 0.00000 2.49648 R11 2.53354 -0.00000 0.00000 0.00000 0.00000 2.53354 R12 2.74557 -0.00000 -0.00000 -0.00000 -0.00000 2.74557 R13 2.45942 0.00000 0.00000 -0.00000 -0.00000 2.45942 R14 2.60205 -0.00000 -0.00000 0.00000 0.00000 2.60205 R15 2.19169 0.00000 -0.00000 -0.00000 -0.00000 2.19169 R16 2.04129 0.00000 0.00000 0.00000 0.00000 2.04129 R17 2.04008 0.00000 0.00000 -0.00000 -0.00000 2.04008 R18 2.86815 0.00000 -0.00000 0.00000 0.00000 2.86815 R19 2.05300 0.00000 -0.00000 -0.00000 -0.00000 2.05300 R20 2.06547 0.00000 -0.00000 0.00000 0.00000 2.06547 R21 2.96815 -0.00000 0.00000 0.00000 0.00000 2.96816 R22 2.77704 -0.00000 -0.00000 -0.00000 -0.00000 2.77704 R23 2.79643 0.00000 -0.00000 -0.00000 -0.00000 2.79643 R24 2.77796 -0.00000 -0.00000 -0.00000 -0.00000 2.77796 R25 2.99340 0.00000 0.00000 -0.00000 -0.00000 2.99340 R26 2.54433 0.00000 0.00000 0.00000 0.00000 2.54433 R27 2.04475 0.00000 -0.00000 0.00000 0.00000 2.04475 R28 2.73856 0.00000 -0.00000 -0.00000 -0.00000 2.73856 R29 2.55135 0.00000 0.00000 0.00000 0.00000 2.55135 R30 2.05689 0.00000 0.00000 0.00000 0.00000 2.05689 R31 2.52421 -0.00000 0.00000 0.00000 0.00000 2.52421 R32 2.79141 0.00000 -0.00000 0.00000 0.00000 2.79141 R33 2.05062 0.00000 -0.00000 0.00000 0.00000 2.05062 R34 2.58393 -0.00000 0.00000 -0.00000 -0.00000 2.58393 R35 2.04105 -0.00000 0.00000 -0.00000 0.00000 2.04105 R36 2.78904 -0.00000 0.00000 -0.00000 -0.00000 2.78904 R37 2.64643 -0.00000 0.00000 -0.00000 -0.00000 2.64643 R38 2.64541 -0.00000 0.00000 -0.00000 0.00000 2.64541 R39 2.61821 0.00000 -0.00000 0.00000 -0.00000 2.61821 R40 2.04914 0.00000 0.00000 0.00000 0.00000 2.04914 R41 2.64493 -0.00000 0.00000 -0.00000 0.00000 2.64493 R42 2.04840 -0.00000 0.00000 0.00000 0.00000 2.04840 R43 2.64376 -0.00000 0.00000 0.00000 0.00000 2.64376 R44 2.71260 -0.00000 0.00000 0.00000 0.00000 2.71260 R45 2.61927 0.00000 -0.00000 0.00000 -0.00000 2.61927 R46 2.04860 -0.00000 0.00000 0.00000 0.00000 2.04860 R47 2.04722 0.00000 -0.00000 0.00000 0.00000 2.04722 A1 1.55382 -0.00000 0.00000 -0.00000 -0.00000 1.55382 A2 1.86579 0.00000 -0.00000 0.00000 0.00000 1.86579 A3 1.79398 -0.00000 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D109 0.00090 -0.00000 -0.00000 0.00000 0.00000 0.00090 D110 3.14146 0.00000 -0.00000 0.00000 0.00000 3.14146 D111 -3.13897 -0.00000 -0.00000 -0.00000 -0.00000 -3.13897 D112 0.00159 0.00000 0.00000 0.00000 0.00000 0.00159 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 0.000010 0.000004 NO Predicted change in Energy=-1.428540D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.698598 5.255631 7.297020 2 9 0 -1.098349 8.020839 3.889185 3 9 0 3.916379 9.708283 4.006338 4 8 0 3.114791 5.639118 4.848451 5 1 0 3.293437 5.419490 3.912410 6 7 0 5.245589 7.458530 0.932367 7 7 0 4.379189 6.034004 2.446626 8 7 0 4.970330 7.082092 3.068871 9 7 0 2.057538 7.509887 8.469823 10 7 0 -0.507651 9.397681 15.390511 11 6 0 4.568159 6.309401 1.168463 12 6 0 5.475841 7.918198 2.150811 13 6 0 4.955342 7.170375 4.519003 14 6 0 3.553383 6.928339 5.047699 15 6 0 2.441465 8.032681 4.942322 16 6 0 1.081350 7.560680 4.600073 17 6 0 0.135992 8.437661 4.212785 18 6 0 0.376355 9.857383 4.376332 19 6 0 1.664932 10.258626 4.339066 20 6 0 2.680439 9.398546 4.454168 21 6 0 3.101058 7.551040 6.299579 22 6 0 2.320442 6.882270 7.360411 23 6 0 1.044187 5.475826 8.866485 24 6 0 1.333859 6.725492 9.339874 25 6 0 0.939464 7.282820 10.648351 26 6 0 0.403358 6.470801 11.655533 27 6 0 0.027320 7.009768 12.875254 28 6 0 0.189776 8.380481 13.107059 29 6 0 0.730928 9.201236 12.111689 30 6 0 1.101422 8.651346 10.894517 31 6 0 -0.195930 8.943273 14.369992 32 1 0 4.204455 5.657418 0.387774 33 1 0 5.989663 8.831488 2.410321 34 1 0 0.851258 6.506398 4.679722 35 1 0 -0.454268 10.488435 4.687102 36 1 0 3.741186 8.326404 6.707724 37 1 0 0.481602 4.685486 9.341274 38 1 0 0.286086 5.404496 11.497205 39 1 0 -0.385566 6.374028 13.650069 40 1 0 0.857346 10.262438 12.293579 41 1 0 1.521040 9.280566 10.118868 42 1 0 5.341374 8.145061 4.804005 43 1 0 5.601833 6.391982 4.932289 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.204097 0.000000 3 F 5.964332 5.292324 0.000000 4 O 2.854498 4.933897 4.231998 0.000000 5 H 3.745123 5.104443 4.334816 0.977917 0.000000 6 N 7.612012 7.021717 4.034537 4.815213 4.104783 7 N 5.596227 6.002658 4.018361 2.742881 1.924840 8 N 5.649552 6.195404 2.981030 2.948237 2.507544 9 N 2.566316 5.585959 5.311397 4.210927 5.164032 10 N 9.355678 11.598496 12.217525 11.763670 12.728750 11 C 6.848651 6.514649 4.475573 4.012962 3.153745 12 C 6.916668 6.800915 3.013189 4.248061 3.756283 13 C 4.689350 6.145497 2.789847 2.416797 2.489073 14 C 3.361194 4.916738 2.990701 1.376282 1.906063 15 C 3.715974 3.693172 2.420554 2.488237 2.935190 16 C 3.601079 2.338417 3.605844 2.808732 3.154505 17 C 4.698889 1.342406 3.993548 4.136323 4.378247 18 C 5.608464 2.405194 3.562429 5.051306 5.330993 19 C 5.812107 3.584104 2.341495 4.868411 5.123602 20 C 5.119529 4.061591 1.350569 3.804921 4.062285 21 C 2.868918 4.864743 3.252291 2.400294 3.206102 22 C 1.742603 5.003387 4.667245 2.913136 3.869774 23 C 1.714631 5.986740 7.055792 4.523125 5.441061 24 C 2.542986 6.107665 6.634234 4.952254 5.916329 25 C 3.989637 7.098146 7.672107 6.408795 7.374692 26 C 4.706477 8.060639 9.018470 7.374276 8.331493 27 C 6.081683 9.112564 10.053081 8.708659 9.671043 28 C 6.767406 9.314387 9.923394 9.180163 10.146021 29 C 6.299621 8.505831 8.723583 8.433630 9.385959 30 C 4.982919 7.369613 7.515857 7.048552 7.999977 31 C 8.198468 10.559951 11.175941 10.608396 11.573839 32 H 7.360600 6.779776 5.439348 4.591877 3.648236 33 H 7.421578 7.285884 2.759447 4.939695 4.600831 34 H 3.022028 2.592190 4.483357 2.429862 2.781074 35 H 6.231272 2.672180 4.491618 6.023296 6.351350 36 H 3.734848 5.608799 3.039370 3.327278 4.057636 37 H 2.446450 6.583775 8.092449 5.294201 6.157738 38 H 4.433837 8.163570 9.370950 7.229285 8.159258 39 H 6.779069 9.924459 11.073641 9.500583 10.453143 40 H 7.123301 8.915343 8.851165 9.049922 9.981617 41 H 4.918786 6.874377 6.579028 6.601324 7.521264 42 H 5.275771 6.505563 2.260651 3.352521 3.523880 43 H 4.703030 6.973785 3.833536 2.599848 2.704549 6 7 8 9 10 6 N 0.000000 7 N 2.252311 0.000000 8 N 2.186807 1.354668 0.000000 9 N 8.184104 6.621722 6.151232 0.000000 10 N 15.681136 14.238669 13.681851 7.618391 0.000000 11 C 1.354677 1.321081 2.090537 7.813722 15.413240 12 C 1.322467 2.200077 1.340690 7.195931 14.604133 13 C 3.609880 2.432702 1.452894 4.911366 12.369110 14 C 4.481141 2.871823 2.438675 3.779774 11.382593 15 C 4.926713 3.738714 3.287643 3.586639 10.941900 16 C 5.550081 4.224194 4.206875 3.991302 11.060427 17 C 6.150433 5.186676 5.149460 4.761878 11.237325 18 C 6.428440 5.862139 5.524157 5.009370 11.059156 19 C 5.680426 5.366185 4.757039 4.977234 11.295830 20 C 4.769354 4.270377 3.539578 4.481131 11.391555 21 C 5.780531 4.333620 3.761856 2.408442 9.953789 22 C 7.085782 5.394745 5.047688 1.301468 8.877382 23 C 9.194190 7.255921 7.183802 2.306864 7.768660 24 C 9.301890 7.567632 7.257862 1.376944 6.866000 25 C 10.628920 8.981066 8.587007 2.459193 5.390256 26 C 11.807164 10.040020 9.744828 3.736945 4.831834 27 C 13.040869 11.342273 10.981973 4.876445 3.509251 28 C 13.214930 11.691961 11.193959 5.074487 2.595237 29 C 12.181807 10.805304 10.209596 4.228917 3.510462 30 C 10.855476 9.431919 8.869709 2.845386 4.833229 31 C 14.573413 13.098176 12.564616 6.476473 1.159791 32 H 2.150476 2.100290 3.131220 8.565069 16.164023 33 H 2.150119 3.228136 2.129111 7.343419 14.526562 34 H 5.853151 4.201924 4.460159 4.102069 11.177082 35 H 7.467712 6.944349 6.606672 5.430461 10.758976 36 H 6.030853 4.880481 4.037370 2.570285 9.725793 37 H 10.054605 8.034044 8.076846 3.349663 7.731537 38 H 11.850382 9.953027 9.787405 4.090935 5.633239 39 H 13.950842 12.179312 11.880603 5.838996 3.490920 40 H 12.497829 11.280315 10.588979 4.861903 3.493138 41 H 10.078883 8.807524 8.150665 2.478403 5.649737 42 H 3.933202 3.307506 2.068397 4.962384 12.159534 43 H 4.154974 2.793121 2.085035 5.130876 12.479361 11 12 13 14 15 11 C 0.000000 12 C 2.092158 0.000000 13 C 3.480992 2.537418 0.000000 14 C 4.057256 3.614917 1.517758 0.000000 15 C 4.662031 4.124691 2.691161 1.570680 0.000000 16 C 5.049701 5.043635 3.894448 2.590593 1.479808 17 C 5.782862 5.747657 4.992586 3.828015 2.451824 18 C 6.360017 5.892210 5.311073 4.373047 2.813283 19 C 5.837621 4.978864 4.516245 3.893484 2.433465 20 C 4.888983 3.912947 3.184986 2.686305 1.470031 21 C 5.479270 4.794441 2.598793 1.469544 1.584041 22 C 6.612158 6.178157 3.885782 2.621241 2.680531 23 C 8.507218 8.408627 6.088450 4.794683 4.887632 24 C 8.798056 8.382195 6.045979 4.836342 4.719534 25 C 10.197218 9.653528 7.328631 6.190762 5.947862 26 C 11.284957 10.870363 8.493529 7.334540 7.187528 27 C 12.576116 12.063386 9.702480 8.585474 8.354990 28 C 12.883698 12.173559 9.895943 8.853014 8.476674 29 C 11.951621 11.107631 8.922945 7.939287 7.462659 30 C 10.587686 9.804358 7.595601 6.570095 6.132461 31 C 14.279853 13.510298 11.257032 10.248047 9.831887 32 H 1.080203 3.136216 4.463174 4.873811 5.430830 33 H 3.150208 1.079563 2.876744 4.063643 4.431572 34 H 5.116943 5.456679 4.160553 2.759514 2.219743 35 H 7.420910 6.942987 6.348359 5.372670 3.805409 36 H 5.952780 4.892965 2.757005 2.178426 2.211830 37 H 9.280727 9.332503 7.031595 5.735941 5.864772 38 H 11.217750 10.982137 8.579953 7.388739 7.383733 39 H 13.428852 12.998980 10.608291 9.477518 9.304197 40 H 12.375978 11.388665 9.316569 8.419478 7.843611 41 H 9.910726 8.999246 6.899697 5.948121 5.403797 42 H 4.145440 2.666268 1.086398 2.176399 2.905380 43 H 3.904060 3.175189 1.093001 2.120648 3.560888 16 17 18 19 20 16 C 0.000000 17 C 1.346399 0.000000 18 C 2.412866 1.449183 0.000000 19 C 2.772653 2.381074 1.350117 0.000000 20 C 2.440518 2.730526 2.350615 1.335754 0.000000 21 C 2.639628 3.732616 4.054887 3.638281 2.644946 22 C 3.100815 4.135047 4.640636 4.577991 3.861022 23 C 4.748712 5.590546 6.309161 6.614984 6.126467 24 C 4.819441 5.536556 5.946622 6.131944 5.729627 25 C 6.056319 6.587543 6.803211 7.013473 6.773123 26 C 7.171264 7.702891 8.028477 8.334859 8.100399 27 C 8.360209 8.780037 8.970084 9.279189 9.146584 28 C 8.592775 8.894620 8.856728 9.087420 9.061588 29 C 7.696661 7.957994 7.771229 7.899627 7.904249 30 C 6.388268 6.754499 6.668357 6.773096 6.673058 31 C 9.949589 10.175199 10.051684 10.286518 10.334619 32 H 5.578499 6.238017 6.942813 6.575181 5.731860 33 H 5.522817 6.137544 6.035470 4.945714 3.930627 34 H 1.082034 2.111733 3.398041 3.854521 3.429475 35 H 3.307181 2.186105 1.088457 2.159849 3.326936 36 H 3.478973 4.385718 4.370512 3.695247 2.711677 37 H 5.577224 6.363935 7.170094 7.581705 7.136640 38 H 7.269938 7.892110 8.398999 8.758011 8.443325 39 H 9.244588 9.674344 9.935617 10.295116 10.154442 40 H 8.157187 8.315611 7.942180 7.995404 8.094834 41 H 5.797278 6.124595 5.883855 5.863738 5.783334 42 H 4.304753 5.247014 5.269380 4.266093 2.962125 43 H 4.680918 5.880298 6.294737 5.549959 4.219310 21 22 23 24 25 21 C 0.000000 22 C 1.477153 0.000000 23 C 3.889247 2.423875 0.000000 24 C 3.612191 2.217251 1.367359 0.000000 25 C 4.863769 3.588606 2.539930 1.475897 0.000000 26 C 6.093501 4.721504 3.029758 2.508581 1.400429 27 C 7.278760 5.973957 4.411035 3.779784 2.421913 28 C 7.450189 6.309385 5.210519 4.270784 2.795020 29 C 6.490091 5.520761 4.950571 3.765075 2.421810 30 C 5.130563 4.135885 3.768304 2.485931 1.399889 31 C 8.828364 7.727490 6.621909 5.706215 4.230465 32 H 6.304976 7.325806 9.050348 9.461564 10.889515 33 H 5.010979 6.462664 8.797741 8.609904 9.786113 34 H 2.962569 3.079914 4.316049 4.690195 6.019563 35 H 4.885562 5.277312 6.696183 6.245433 6.910495 36 H 1.085143 2.128389 4.478822 3.909778 4.946439 37 H 4.932024 3.482960 1.080076 2.210875 2.943506 38 H 6.288644 4.841021 2.738703 2.738053 2.162304 39 H 8.220196 6.865900 5.072833 4.653786 3.404691 40 H 6.950824 6.156487 5.889952 4.632648 3.404650 41 H 4.480478 3.741651 4.033844 2.677736 2.146991 42 H 2.758372 4.154020 6.488018 6.216870 7.367269 43 H 3.076812 4.111409 6.090105 6.144399 7.429983 26 27 28 29 30 26 C 0.000000 27 C 1.385499 0.000000 28 C 2.408199 1.399635 0.000000 29 C 2.787589 2.425000 1.399015 0.000000 30 C 2.412719 2.787793 2.408279 1.386057 0.000000 31 C 3.720289 2.454083 1.435446 2.454699 3.721193 32 H 11.919410 13.236860 13.612969 12.730837 11.357115 33 H 11.056835 12.181257 12.176300 11.041175 9.793310 34 H 6.990266 8.252212 8.658507 7.906375 6.579290 35 H 8.089249 8.909483 8.703674 7.627979 6.657858 36 H 6.250214 7.318795 7.318943 6.247385 4.960159 37 H 2.923913 4.254136 5.283870 5.303711 4.304042 38 H 1.084356 2.131403 3.384877 3.871783 3.401476 39 H 2.147077 1.083965 2.156788 3.406798 3.871741 40 H 3.871655 3.406926 2.156191 1.084074 2.147689 41 H 3.391951 3.871096 3.392890 2.145205 1.083341 42 H 8.609913 9.730011 9.774206 8.704824 7.438270 43 H 8.498963 9.723556 10.003567 9.119288 7.804267 31 32 33 34 35 31 C 0.000000 32 H 15.022072 0.000000 33 H 13.465058 4.165620 0.000000 34 H 10.046706 5.512306 6.079427 0.000000 35 H 9.808804 7.970360 7.032315 4.190594 0.000000 36 H 8.636653 6.876036 4.876313 3.972015 5.134114 37 H 6.623881 9.745227 9.775796 5.018210 7.497426 38 H 4.583469 11.782913 11.262616 6.929046 8.530655 39 H 2.674934 14.052412 13.153501 9.056179 9.862446 40 H 2.676019 13.196876 11.227960 8.489917 7.722040 41 H 4.597153 10.724836 8.921432 6.142387 5.904649 42 H 11.081832 5.194617 2.573165 4.781402 6.252562 43 H 11.366327 4.810911 3.530145 4.758660 7.315559 36 37 38 39 40 36 H 0.000000 37 H 5.551285 0.000000 38 H 6.588960 2.281061 0.000000 39 H 8.308912 4.708382 2.454777 0.000000 40 H 6.577730 6.321366 4.955819 4.301701 0.000000 41 H 4.180356 4.774918 4.295211 4.955047 2.476677 42 H 2.493518 7.494856 8.824147 10.685844 8.982400 43 H 3.218100 6.969078 8.504730 10.575867 9.574925 41 42 43 41 H 0.000000 42 H 6.643199 0.000000 43 H 7.203984 1.776959 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3249903 0.0642609 0.0618947 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.0074883333 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2862.9733672827 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ 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-94797.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= 36561243. Iteration 1 A*A^-1 deviation from unit magnitude is 4.33D-15 for 1515. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2899 954. Iteration 1 A^-1*A deviation from unit magnitude is 4.11D-15 for 1515. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2452 2231. Error on total polarization charges = 0.00838 SCF Done: E(RwB97XD) = -1754.31092692 A.U. after 3 cycles NFock= 3 Conv=0.77D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001528 -0.000000352 0.000000099 2 9 -0.000000234 -0.000002440 -0.000000135 3 9 -0.000001317 0.000001072 -0.000000128 4 8 0.000001553 0.000000583 0.000000009 5 1 0.000001621 0.000000586 0.000000218 6 7 0.000000588 0.000001775 0.000000050 7 7 0.000000995 0.000001417 0.000000179 8 7 0.000000628 0.000001713 0.000000139 9 7 -0.000000054 0.000000007 -0.000000073 10 7 -0.000001599 -0.000001412 -0.000000259 11 6 0.000001123 0.000001341 0.000000275 12 6 -0.000000156 0.000002074 0.000000105 13 6 0.000000427 0.000001849 0.000000182 14 6 0.000000260 0.000000752 0.000000105 15 6 -0.000000112 0.000000127 -0.000000083 16 6 0.000000068 -0.000000793 -0.000000096 17 6 -0.000000336 -0.000001721 -0.000000122 18 6 -0.000001556 -0.000001268 -0.000000123 19 6 -0.000001802 -0.000000350 -0.000000145 20 6 -0.000001153 0.000000051 -0.000000048 21 6 0.000000182 0.000000630 0.000000129 22 6 0.000000499 0.000000194 0.000000072 23 6 0.000001492 -0.000000687 0.000000039 24 6 0.000000473 -0.000000413 0.000000048 25 6 0.000000056 -0.000000613 -0.000000026 26 6 0.000000613 -0.000000979 -0.000000094 27 6 0.000000122 -0.000001215 -0.000000026 28 6 -0.000000770 -0.000001107 -0.000000255 29 6 -0.000001312 -0.000000621 -0.000000173 30 6 -0.000000910 -0.000000632 -0.000000133 31 6 -0.000001358 -0.000001158 0.000000057 32 1 0.000001625 0.000001086 0.000000196 33 1 -0.000000662 0.000002401 0.000000116 34 1 0.000000873 -0.000000995 -0.000000031 35 1 -0.000001891 -0.000001980 -0.000000214 36 1 -0.000000500 0.000001067 0.000000045 37 1 0.000001913 -0.000001053 0.000000085 38 1 0.000001310 -0.000001047 0.000000049 39 1 0.000000544 -0.000001413 -0.000000034 40 1 -0.000002089 -0.000000626 -0.000000189 41 1 -0.000001312 -0.000000269 -0.000000116 42 1 -0.000000309 0.000002123 0.000000110 43 1 0.000000937 0.000002294 0.000000197 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002440 RMS 0.000000962 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 0.000000058 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= -9.55D-12 DEPred=-1.43D-11 R= 6.68D-01 Trust test= 6.68D-01 RLast= 5.81D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 0 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 -1 -1 -1 ITU= -1 0 -1 -1 0 -1 0 0 0 -1 0 -1 0 0 -1 -1 0 0 0 -1 ITU= 0 -1 0 -1 -1 0 0 0 -1 -1 0 -1 0 0 0 -1 -1 0 -1 0 ITU= -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 0 ITU= 0 0 -1 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 Eigenvalues --- 0.00221 0.00268 0.00364 0.00982 0.01164 Eigenvalues --- 0.01276 0.01558 0.01590 0.01688 0.01818 Eigenvalues --- 0.01867 0.01975 0.01990 0.02057 0.02102 Eigenvalues --- 0.02117 0.02144 0.02158 0.02165 0.02198 Eigenvalues --- 0.02212 0.02226 0.02257 0.02274 0.02391 Eigenvalues --- 0.02466 0.02530 0.02553 0.02601 0.02808 Eigenvalues --- 0.03241 0.03550 0.05079 0.05411 0.05500 Eigenvalues --- 0.05827 0.06322 0.06630 0.07126 0.07309 Eigenvalues --- 0.07927 0.08263 0.09242 0.10426 0.12347 Eigenvalues --- 0.13162 0.15153 0.15855 0.15914 0.15969 Eigenvalues --- 0.15994 0.16002 0.16010 0.16038 0.16131 Eigenvalues --- 0.16734 0.17801 0.19288 0.20636 0.20838 Eigenvalues --- 0.22017 0.22683 0.22863 0.22987 0.23846 Eigenvalues --- 0.24036 0.24290 0.24661 0.24779 0.25018 Eigenvalues --- 0.25125 0.25535 0.25858 0.26033 0.28261 Eigenvalues --- 0.29539 0.30095 0.30459 0.30981 0.32474 Eigenvalues --- 0.33237 0.34041 0.34414 0.34843 0.35014 Eigenvalues --- 0.35158 0.35204 0.35291 0.35391 0.35418 Eigenvalues --- 0.35447 0.35474 0.35625 0.35705 0.35792 Eigenvalues --- 0.36005 0.36223 0.36906 0.40672 0.42211 Eigenvalues --- 0.42425 0.42616 0.44231 0.45842 0.46643 Eigenvalues --- 0.46832 0.47933 0.48364 0.49100 0.50498 Eigenvalues --- 0.51287 0.51421 0.52036 0.52742 0.53523 Eigenvalues --- 0.55032 0.56215 0.56862 0.58200 0.61259 Eigenvalues --- 0.64732 0.68179 1.28582 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 238 237 236 235 234 233 232 231 230 229 RFO step: Lambda=-7.45558929D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.56590 0.43410 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001701 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29304 0.00000 0.00000 0.00000 0.00000 3.29304 R2 3.24018 -0.00000 0.00000 -0.00000 -0.00000 3.24018 R3 2.53678 0.00000 0.00000 -0.00000 -0.00000 2.53678 R4 2.55221 0.00000 -0.00000 -0.00000 -0.00000 2.55221 R5 1.84800 -0.00000 -0.00000 -0.00000 -0.00000 1.84800 R6 2.60080 -0.00000 0.00000 0.00000 0.00000 2.60080 R7 2.55997 0.00000 0.00000 0.00000 0.00000 2.55997 R8 2.49910 0.00000 0.00000 0.00000 0.00000 2.49910 R9 2.55995 -0.00000 -0.00000 -0.00000 -0.00000 2.55995 R10 2.49648 -0.00000 -0.00000 -0.00000 -0.00000 2.49648 R11 2.53354 -0.00000 -0.00000 -0.00000 -0.00000 2.53354 R12 2.74557 -0.00000 0.00000 0.00000 0.00000 2.74557 R13 2.45942 -0.00000 0.00000 0.00000 0.00000 2.45942 R14 2.60205 -0.00000 -0.00000 -0.00000 -0.00000 2.60205 R15 2.19169 -0.00000 0.00000 0.00000 0.00000 2.19169 R16 2.04129 -0.00000 -0.00000 -0.00000 -0.00000 2.04129 R17 2.04008 -0.00000 0.00000 -0.00000 0.00000 2.04008 R18 2.86815 0.00000 -0.00000 -0.00000 -0.00000 2.86815 R19 2.05300 0.00000 0.00000 0.00000 0.00000 2.05300 R20 2.06547 0.00000 -0.00000 -0.00000 -0.00000 2.06547 R21 2.96816 0.00000 -0.00000 -0.00000 -0.00000 2.96815 R22 2.77704 0.00000 0.00000 0.00000 0.00000 2.77704 R23 2.79643 -0.00000 0.00000 0.00000 0.00000 2.79643 R24 2.77796 -0.00000 0.00000 0.00000 0.00000 2.77796 R25 2.99340 -0.00000 0.00000 0.00000 0.00000 2.99341 R26 2.54433 -0.00000 -0.00000 -0.00000 -0.00000 2.54433 R27 2.04475 -0.00000 -0.00000 -0.00000 -0.00000 2.04475 R28 2.73856 0.00000 0.00000 0.00000 0.00000 2.73856 R29 2.55135 0.00000 -0.00000 -0.00000 -0.00000 2.55135 R30 2.05689 -0.00000 -0.00000 -0.00000 -0.00000 2.05689 R31 2.52421 0.00000 -0.00000 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-0.00000 0.02182 D91 0.00884 0.00000 0.00000 -0.00000 -0.00000 0.00884 D92 -3.12024 -0.00000 -0.00000 -0.00000 -0.00000 -3.12024 D93 3.13425 -0.00000 -0.00000 0.00000 0.00000 3.13425 D94 -0.00632 -0.00000 -0.00000 0.00000 0.00000 -0.00632 D95 -0.00689 -0.00000 -0.00000 0.00000 0.00000 -0.00689 D96 3.13573 0.00000 0.00000 0.00000 0.00000 3.13573 D97 -0.00478 -0.00000 -0.00000 0.00000 -0.00000 -0.00478 D98 -3.14010 -0.00000 -0.00000 -0.00000 -0.00000 -3.14010 D99 3.12451 0.00000 0.00000 0.00000 0.00000 3.12451 D100 -0.01082 0.00000 0.00000 0.00000 0.00000 -0.01082 D101 -0.00135 -0.00000 -0.00000 0.00000 0.00000 -0.00135 D102 -3.13954 -0.00000 -0.00000 0.00000 0.00000 -3.13954 D103 3.13399 0.00000 0.00000 0.00000 0.00000 3.13399 D104 -0.00420 -0.00000 -0.00000 0.00000 0.00000 -0.00420 D105 0.00328 0.00000 0.00000 -0.00000 0.00000 0.00328 D106 -3.14003 -0.00000 0.00000 -0.00000 -0.00000 -3.14003 D107 3.14146 0.00000 0.00000 0.00000 0.00000 3.14146 D108 -0.00185 0.00000 0.00000 0.00000 0.00000 -0.00185 D109 0.00090 -0.00000 -0.00000 -0.00000 -0.00000 0.00090 D110 3.14146 -0.00000 -0.00000 -0.00000 -0.00000 3.14146 D111 -3.13897 0.00000 0.00000 -0.00000 -0.00000 -3.13897 D112 0.00159 -0.00000 -0.00000 -0.00000 -0.00000 0.00159 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000086 0.000006 NO RMS Displacement 0.000017 0.000004 NO Predicted change in Energy=-1.068782D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.698579 5.255639 7.297012 2 9 0 -1.098358 8.020822 3.889185 3 9 0 3.916359 9.708283 4.006315 4 8 0 3.114798 5.639118 4.848453 5 1 0 3.293443 5.419490 3.912413 6 7 0 5.245616 7.458525 0.932372 7 7 0 4.379191 6.034013 2.446630 8 7 0 4.970336 7.082098 3.068876 9 7 0 2.057535 7.509889 8.469822 10 7 0 -0.507628 9.397679 15.390520 11 6 0 4.568175 6.309402 1.168467 12 6 0 5.475860 7.918197 2.150817 13 6 0 4.955341 7.170385 4.519007 14 6 0 3.553381 6.928343 5.047697 15 6 0 2.441459 8.032676 4.942312 16 6 0 1.081345 7.560669 4.600063 17 6 0 0.135981 8.437648 4.212784 18 6 0 0.376338 9.857371 4.376338 19 6 0 1.664913 10.258617 4.339067 20 6 0 2.680425 9.398543 4.454157 21 6 0 3.101049 7.551045 6.299575 22 6 0 2.320433 6.882274 7.360407 23 6 0 1.044174 5.475833 8.866478 24 6 0 1.333853 6.725495 9.339872 25 6 0 0.939463 7.282822 10.648351 26 6 0 0.403340 6.470806 11.655527 27 6 0 0.027309 7.009772 12.875249 28 6 0 0.189786 8.380481 13.107063 29 6 0 0.730955 9.201232 12.111700 30 6 0 1.101444 8.651343 10.894525 31 6 0 -0.195913 8.943271 14.369999 32 1 0 4.204473 5.657418 0.387778 33 1 0 5.989687 8.831484 2.410328 34 1 0 0.851260 6.506385 4.679705 35 1 0 -0.454285 10.488417 4.687117 36 1 0 3.741170 8.326414 6.707720 37 1 0 0.481585 4.685494 9.341267 38 1 0 0.286050 5.404504 11.497191 39 1 0 -0.385592 6.374034 13.650059 40 1 0 0.857391 10.262431 12.293597 41 1 0 1.521075 9.280561 10.118882 42 1 0 5.341366 8.145075 4.804007 43 1 0 5.601835 6.391998 4.932298 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.204073 0.000000 3 F 5.964334 5.292319 0.000000 4 O 2.854500 4.933903 4.231998 0.000000 5 H 3.745123 5.104447 4.334812 0.977917 0.000000 6 N 7.612018 7.021747 4.034534 4.815218 4.104789 7 N 5.596226 6.002659 4.018345 2.742879 1.924839 8 N 5.649556 6.195415 2.981025 2.948238 2.507547 9 N 2.566316 5.585960 5.311409 4.210927 5.164031 10 N 9.355679 11.598509 12.217540 11.763670 12.728750 11 C 6.848654 6.514665 4.475560 4.012964 3.153747 12 C 6.916675 6.800941 3.013191 4.248065 3.756288 13 C 4.689356 6.145502 2.789850 2.416798 2.489075 14 C 3.361197 4.916741 2.990703 1.376283 1.906063 15 C 3.715967 3.693172 2.420555 2.488236 2.935185 16 C 3.601066 2.338417 3.605841 2.808735 3.154502 17 C 4.698868 1.342406 3.993545 4.136327 4.378249 18 C 5.608440 2.405194 3.562428 5.051308 5.330995 19 C 5.812088 3.584103 2.341495 4.868410 5.123602 20 C 5.119521 4.061590 1.350569 3.804921 4.062282 21 C 2.868918 4.864740 3.252299 2.400294 3.206101 22 C 1.742603 5.003380 4.667252 2.913137 3.869774 23 C 1.714631 5.986724 7.055798 4.523127 5.441062 24 C 2.542987 6.107660 6.634244 4.952254 5.916329 25 C 3.989637 7.098146 7.672119 6.408795 7.374692 26 C 4.706477 8.060627 9.018481 7.374277 8.331493 27 C 6.081683 9.112558 10.053093 8.708659 9.671043 28 C 6.767407 9.314395 9.923408 9.180164 10.146021 29 C 6.299621 8.505852 8.723598 8.433630 9.385959 30 C 4.982919 7.369633 7.515871 7.048552 7.999977 31 C 8.198469 10.559962 11.175956 10.608397 11.573839 32 H 7.360600 6.779789 5.439331 4.591878 3.648237 33 H 7.421587 7.285917 2.759464 4.939701 4.600836 34 H 3.022021 2.592190 4.483352 2.429863 2.781067 35 H 6.231239 2.672182 4.491618 6.023296 6.351350 36 H 3.734850 5.608793 3.039382 3.327278 4.057636 37 H 2.446450 6.583755 8.092453 5.294203 6.157739 38 H 4.433837 8.163545 9.370960 7.229287 8.159259 39 H 6.779070 9.924445 11.073654 9.500584 10.453143 40 H 7.123302 8.915375 8.851181 9.049922 9.981617 41 H 4.918786 6.874409 6.579044 6.601324 7.521264 42 H 5.275776 6.505566 2.260658 3.352522 3.523882 43 H 4.703040 6.973790 3.833539 2.599848 2.704555 6 7 8 9 10 6 N 0.000000 7 N 2.252311 0.000000 8 N 2.186807 1.354668 0.000000 9 N 8.184110 6.621718 6.151231 0.000000 10 N 15.681142 14.238664 13.681847 7.618391 0.000000 11 C 1.354677 1.321081 2.090537 7.813723 15.413242 12 C 1.322467 2.200077 1.340690 7.195936 14.604135 13 C 3.609881 2.432702 1.452894 4.911362 12.369101 14 C 4.481145 2.871818 2.438676 3.779774 11.382592 15 C 4.926720 3.738702 3.287642 3.586646 10.941910 16 C 5.550094 4.224185 4.206877 3.991311 11.060443 17 C 6.150460 5.186674 5.149469 4.761878 11.237335 18 C 6.428471 5.862139 5.524167 5.009362 11.059156 19 C 5.680451 5.366182 4.757046 4.977228 11.295830 20 C 4.769366 4.270367 3.539579 4.481135 11.391563 21 C 5.780536 4.333615 3.761857 2.408441 9.953788 22 C 7.085788 5.394741 5.047688 1.301468 8.877382 23 C 9.194196 7.255919 7.183804 2.306864 7.768661 24 C 9.301897 7.567630 7.257862 1.376944 6.866001 25 C 10.628926 8.981062 8.587006 2.459193 5.390257 26 C 11.807171 10.040018 9.744830 3.736946 4.831834 27 C 13.040876 11.342270 10.981973 4.876446 3.509251 28 C 13.214936 11.691957 11.193957 5.074487 2.595237 29 C 12.181813 10.805299 10.209591 4.228916 3.510462 30 C 10.855482 9.431913 8.869704 2.845385 4.833229 31 C 14.573419 13.098172 12.564613 6.476473 1.159791 32 H 2.150476 2.100290 3.131220 8.565070 16.164025 33 H 2.150119 3.228136 2.129111 7.343426 14.526565 34 H 5.853157 4.201911 4.460158 4.102086 11.177107 35 H 7.467746 6.944350 6.606681 5.430445 10.758968 36 H 6.030857 4.880478 4.037371 2.570281 9.725786 37 H 10.054611 8.034043 8.076849 3.349663 7.731539 38 H 11.850389 9.953027 9.787409 4.090938 5.633239 39 H 13.950849 12.179310 11.880604 5.838997 3.490921 40 H 12.497834 11.280308 10.588972 4.861902 3.493138 41 H 10.078888 8.807517 8.150659 2.478400 5.649737 42 H 3.933202 3.307506 2.068397 4.962379 12.159523 43 H 4.154971 2.793127 2.085036 5.130869 12.479346 11 12 13 14 15 11 C 0.000000 12 C 2.092157 0.000000 13 C 3.480992 2.537418 0.000000 14 C 4.057255 3.614921 1.517758 0.000000 15 C 4.662028 4.124699 2.691159 1.570678 0.000000 16 C 5.049703 5.043649 3.894449 2.590594 1.479809 17 C 5.782874 5.747681 4.992590 3.828016 2.451824 18 C 6.360032 5.892237 5.311075 4.373046 2.813283 19 C 5.837630 4.978887 4.516245 3.893482 2.433463 20 C 4.888982 3.912960 3.184986 2.686304 1.470032 21 C 5.479270 4.794447 2.598792 1.469544 1.584042 22 C 6.612158 6.178162 3.885781 2.621241 2.680532 23 C 8.507221 8.408633 6.088452 4.794684 4.887630 24 C 8.798058 8.382200 6.045977 4.836343 4.719538 25 C 10.197219 9.653532 7.328626 6.190762 5.947869 26 C 11.284960 10.870368 8.493529 7.334542 7.187531 27 C 12.576118 12.063391 9.702478 8.585475 8.354995 28 C 12.883700 12.173562 9.895936 8.853013 8.476683 29 C 11.951622 11.107632 8.922934 7.939285 7.462671 30 C 10.587687 9.804359 7.595590 6.570093 6.132473 31 C 14.279855 13.510300 11.257024 10.248046 9.831897 32 H 1.080203 3.136216 4.463174 4.873809 5.430824 33 H 3.150208 1.079563 2.876743 4.063650 4.431587 34 H 5.116938 5.456685 4.160553 2.759516 2.219743 35 H 7.420928 6.943016 6.348358 5.372666 3.805407 36 H 5.952780 4.892970 2.757005 2.178427 2.211831 37 H 9.280730 9.332509 7.031597 5.735942 5.864770 38 H 11.217753 10.982145 8.579958 7.388742 7.383733 39 H 13.428854 12.998986 10.608291 9.477520 9.304201 40 H 12.375979 11.388664 9.316554 8.419475 7.843625 41 H 9.910728 8.999246 6.899683 5.948118 5.403813 42 H 4.145439 2.666267 1.086398 2.176399 2.905378 43 H 3.904062 3.175184 1.093001 2.120648 3.560885 16 17 18 19 20 16 C 0.000000 17 C 1.346399 0.000000 18 C 2.412867 1.449184 0.000000 19 C 2.772651 2.381073 1.350116 0.000000 20 C 2.440517 2.730526 2.350616 1.335754 0.000000 21 C 2.639628 3.732611 4.054877 3.638272 2.644945 22 C 3.100816 4.135039 4.640622 4.577980 3.861021 23 C 4.748708 5.590531 6.309140 6.614968 6.126463 24 C 4.819447 5.536551 5.946608 6.131934 5.729629 25 C 6.056328 6.587543 6.803202 7.013466 6.773127 26 C 7.171266 7.702881 8.028458 8.334847 8.100400 27 C 8.360215 8.780032 8.970069 9.279179 9.146586 28 C 8.592789 8.894626 8.856724 9.087418 9.061595 29 C 7.696682 7.958011 7.771235 7.899631 7.904260 30 C 6.388289 6.754514 6.668362 6.773099 6.673067 31 C 9.949605 10.175207 10.051682 10.286516 10.334627 32 H 5.578498 6.238026 6.942826 6.575187 5.731856 33 H 5.522837 6.137575 6.035506 4.945747 3.930650 34 H 1.082034 2.111733 3.398042 3.854519 3.429474 35 H 3.307181 2.186106 1.088457 2.159849 3.326936 36 H 3.478973 4.385712 4.370499 3.695236 2.711675 37 H 5.577218 6.363917 7.170070 7.581687 7.136635 38 H 7.269933 7.892090 8.398972 8.757993 8.443323 39 H 9.244589 9.674332 9.935596 10.295103 10.154443 40 H 8.157214 8.315636 7.942196 7.995415 8.094848 41 H 5.797306 6.124621 5.883871 5.863749 5.783348 42 H 4.304753 5.247015 5.269379 4.266091 2.962124 43 H 4.680919 5.880301 6.294738 5.549957 4.219309 21 22 23 24 25 21 C 0.000000 22 C 1.477153 0.000000 23 C 3.889246 2.423875 0.000000 24 C 3.612190 2.217251 1.367359 0.000000 25 C 4.863769 3.588606 2.539930 1.475898 0.000000 26 C 6.093502 4.721505 3.029757 2.508581 1.400429 27 C 7.278760 5.973957 4.411035 3.779784 2.421913 28 C 7.450188 6.309385 5.210520 4.270784 2.795020 29 C 6.490089 5.520760 4.950573 3.765075 2.421810 30 C 5.130560 4.135884 3.768305 2.485931 1.399889 31 C 8.828363 7.727490 6.621909 5.706216 4.230466 32 H 6.304975 7.325805 9.050349 9.461566 10.889517 33 H 5.010988 6.462672 8.797749 8.609911 9.786120 34 H 2.962574 3.079923 4.316054 4.690209 6.019582 35 H 4.885547 5.277292 6.696151 6.245410 6.910476 36 H 1.085143 2.128388 4.478822 3.909775 4.946435 37 H 4.932024 3.482960 1.080076 2.210875 2.943507 38 H 6.288647 4.841024 2.738702 2.738054 2.162304 39 H 8.220197 6.865902 5.072833 4.653786 3.404691 40 H 6.950821 6.156486 5.889953 4.632648 3.404650 41 H 4.480474 3.741649 4.033845 2.677736 2.146991 42 H 2.758372 4.154020 6.488019 6.216867 7.367264 43 H 3.076811 4.111408 6.090108 6.144395 7.429975 26 27 28 29 30 26 C 0.000000 27 C 1.385499 0.000000 28 C 2.408199 1.399635 0.000000 29 C 2.787589 2.425000 1.399015 0.000000 30 C 2.412719 2.787793 2.408279 1.386057 0.000000 31 C 3.720289 2.454083 1.435446 2.454699 3.721193 32 H 11.919411 13.236862 13.612971 12.730840 11.357117 33 H 11.056843 12.181264 12.176305 11.041177 9.793313 34 H 6.990278 8.252227 8.658530 7.906404 6.579319 35 H 8.089218 8.909457 8.703661 7.627979 6.657856 36 H 6.250215 7.318793 7.318937 6.247375 4.960149 37 H 2.923912 4.254136 5.283871 5.303713 4.304044 38 H 1.084356 2.131402 3.384877 3.871783 3.401476 39 H 2.147077 1.083965 2.156788 3.406799 3.871741 40 H 3.871655 3.406926 2.156191 1.084074 2.147689 41 H 3.391951 3.871096 3.392890 2.145205 1.083341 42 H 8.609913 9.730009 9.774197 8.704811 7.438257 43 H 8.498962 9.723552 10.003555 9.119269 7.804250 31 32 33 34 35 31 C 0.000000 32 H 15.022075 0.000000 33 H 13.465062 4.165620 0.000000 34 H 10.046730 5.512297 6.079440 0.000000 35 H 9.808794 7.970376 7.032352 4.190594 0.000000 36 H 8.636646 6.876035 4.876321 3.972019 5.134095 37 H 6.623883 9.745229 9.775804 5.018213 7.497391 38 H 4.583468 11.782914 11.262627 6.929049 8.530614 39 H 2.674934 14.052413 13.153509 9.056189 9.862413 40 H 2.676019 13.196879 11.227960 8.489951 7.722053 41 H 4.597152 10.724839 8.921434 6.142422 5.904662 42 H 11.081822 5.194616 2.573165 4.781403 6.252558 43 H 11.366313 4.810914 3.530136 4.758661 7.315556 36 37 38 39 40 36 H 0.000000 37 H 5.551285 0.000000 38 H 6.588965 2.281057 0.000000 39 H 8.308912 4.708381 2.454776 0.000000 40 H 6.577717 6.321369 4.955819 4.301701 0.000000 41 H 4.180340 4.774920 4.295211 4.955047 2.476677 42 H 2.493518 7.494858 8.824153 10.685844 8.982382 43 H 3.218099 6.969083 8.504736 10.575866 9.574900 41 42 43 41 H 0.000000 42 H 6.643180 0.000000 43 H 7.203961 1.776959 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3249901 0.0642609 0.0618947 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.0074002814 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2862.9732792310 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ 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-94797.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= 36561243. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 2682. Iteration 1 A*A^-1 deviation from orthogonality is 2.24D-15 for 1916 1857. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 2682. Iteration 1 A^-1*A deviation from orthogonality is 2.57D-15 for 2255 2164. Error on total polarization charges = 0.00838 SCF Done: E(RwB97XD) = -1754.31092692 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 0.000001728 -0.000000384 0.000000166 2 9 -0.000000179 -0.000002435 -0.000000160 3 9 -0.000001215 0.000001136 -0.000000019 4 8 0.000001490 0.000000721 0.000000203 5 1 0.000001663 0.000000566 0.000000089 6 7 0.000000110 0.000001990 0.000000125 7 7 0.000001609 0.000001166 0.000000118 8 7 0.000000375 0.000001906 0.000000190 9 7 -0.000000142 -0.000000003 -0.000000157 10 7 -0.000001709 -0.000001387 -0.000000222 11 6 0.000001035 0.000001324 0.000000207 12 6 0.000000172 0.000001873 0.000000170 13 6 0.000000375 0.000001888 0.000000104 14 6 0.000000323 0.000000457 0.000000105 15 6 -0.000000198 0.000000408 0.000000055 16 6 0.000000151 -0.000000924 0.000000058 17 6 -0.000000458 -0.000001513 -0.000000141 18 6 -0.000001446 -0.000001491 -0.000000220 19 6 -0.000001755 -0.000000368 -0.000000226 20 6 -0.000001350 0.000000094 -0.000000077 21 6 0.000000222 0.000000584 -0.000000049 22 6 0.000000364 0.000000225 0.000000126 23 6 0.000001436 -0.000000655 0.000000031 24 6 0.000000503 -0.000000444 0.000000027 25 6 0.000000064 -0.000000650 -0.000000014 26 6 0.000000634 -0.000000954 -0.000000005 27 6 0.000000224 -0.000001005 -0.000000018 28 6 -0.000000875 -0.000001023 -0.000000097 29 6 -0.000001483 -0.000000791 -0.000000062 30 6 -0.000000950 -0.000000544 -0.000000102 31 6 -0.000001097 -0.000001327 -0.000000290 32 1 0.000001612 0.000001081 0.000000160 33 1 -0.000000713 0.000002470 0.000000098 34 1 0.000000832 -0.000001005 0.000000047 35 1 -0.000001930 -0.000001922 -0.000000327 36 1 -0.000000458 0.000001062 0.000000060 37 1 0.000001908 -0.000001063 0.000000104 38 1 0.000001381 -0.000001101 0.000000054 39 1 0.000000607 -0.000001430 -0.000000031 40 1 -0.000002149 -0.000000622 -0.000000234 41 1 -0.000001347 -0.000000259 -0.000000164 42 1 -0.000000316 0.000002095 0.000000101 43 1 0.000000951 0.000002255 0.000000215 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002470 RMS 0.000000973 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000351 RMS 0.000000102 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= -9.55D-12 DEPred=-1.07D-11 R= 8.94D-01 Trust test= 8.94D-01 RLast= 7.84D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 0 0 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 -1 -1 ITU= -1 -1 0 -1 -1 0 -1 0 0 0 -1 0 -1 0 0 -1 -1 0 0 0 ITU= -1 0 -1 0 -1 -1 0 0 0 -1 -1 0 -1 0 0 0 -1 -1 0 -1 ITU= 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 ITU= 0 0 0 -1 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 Eigenvalues --- 0.00221 0.00268 0.00364 0.00982 0.01164 Eigenvalues --- 0.01276 0.01558 0.01590 0.01688 0.01818 Eigenvalues --- 0.01867 0.01975 0.01990 0.02057 0.02102 Eigenvalues --- 0.02117 0.02144 0.02158 0.02165 0.02198 Eigenvalues --- 0.02212 0.02226 0.02257 0.02274 0.02391 Eigenvalues --- 0.02466 0.02530 0.02553 0.02601 0.02808 Eigenvalues --- 0.03241 0.03550 0.05079 0.05411 0.05500 Eigenvalues --- 0.05827 0.06322 0.06630 0.07126 0.07309 Eigenvalues --- 0.07927 0.08263 0.09242 0.10426 0.12347 Eigenvalues --- 0.13162 0.15153 0.15855 0.15914 0.15969 Eigenvalues --- 0.15994 0.16002 0.16010 0.16038 0.16131 Eigenvalues --- 0.16734 0.17801 0.19288 0.20636 0.20838 Eigenvalues --- 0.22017 0.22683 0.22863 0.22987 0.23846 Eigenvalues --- 0.24036 0.24290 0.24661 0.24779 0.25018 Eigenvalues --- 0.25125 0.25535 0.25858 0.26033 0.28261 Eigenvalues --- 0.29539 0.30095 0.30459 0.30981 0.32474 Eigenvalues --- 0.33237 0.34041 0.34414 0.34843 0.35014 Eigenvalues --- 0.35158 0.35204 0.35291 0.35391 0.35418 Eigenvalues --- 0.35447 0.35474 0.35625 0.35705 0.35792 Eigenvalues --- 0.36005 0.36223 0.36906 0.40672 0.42211 Eigenvalues --- 0.42425 0.42616 0.44231 0.45842 0.46643 Eigenvalues --- 0.46832 0.47933 0.48364 0.49100 0.50498 Eigenvalues --- 0.51287 0.51421 0.52036 0.52742 0.53523 Eigenvalues --- 0.55032 0.56215 0.56862 0.58200 0.61259 Eigenvalues --- 0.64732 0.68179 1.28582 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 239 238 237 236 235 234 233 232 231 230 RFO step: Lambda=-2.55725556D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.24332 0.75668 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00005892 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29304 0.00000 -0.00000 0.00000 0.00000 3.29304 R2 3.24018 -0.00000 0.00000 -0.00000 -0.00000 3.24018 R3 2.53678 -0.00000 0.00000 0.00000 0.00000 2.53678 R4 2.55221 0.00000 0.00000 -0.00000 0.00000 2.55221 R5 1.84800 0.00000 0.00000 -0.00000 0.00000 1.84800 R6 2.60080 -0.00000 -0.00000 -0.00000 -0.00000 2.60080 R7 2.55997 0.00000 -0.00000 0.00000 0.00000 2.55997 R8 2.49910 0.00000 -0.00000 0.00000 0.00000 2.49910 R9 2.55995 0.00000 0.00000 -0.00000 -0.00000 2.55995 R10 2.49648 -0.00000 0.00000 -0.00000 -0.00000 2.49648 R11 2.53354 -0.00000 0.00000 -0.00000 -0.00000 2.53354 R12 2.74557 -0.00000 -0.00000 0.00000 0.00000 2.74557 R13 2.45942 -0.00000 -0.00000 -0.00000 -0.00000 2.45942 R14 2.60205 0.00000 0.00000 0.00000 0.00000 2.60205 R15 2.19169 0.00000 -0.00000 -0.00000 -0.00000 2.19169 R16 2.04129 0.00000 0.00000 -0.00000 0.00000 2.04129 R17 2.04008 0.00000 -0.00000 0.00000 0.00000 2.04008 R18 2.86815 -0.00000 0.00000 0.00000 0.00000 2.86815 R19 2.05300 -0.00000 -0.00000 0.00000 0.00000 2.05300 R20 2.06547 0.00000 0.00000 0.00000 0.00000 2.06547 R21 2.96815 0.00000 0.00000 -0.00000 -0.00000 2.96815 R22 2.77704 0.00000 -0.00000 0.00000 0.00000 2.77704 R23 2.79643 -0.00000 -0.00000 0.00000 0.00000 2.79643 R24 2.77796 0.00000 -0.00000 0.00000 0.00000 2.77796 R25 2.99341 0.00000 -0.00000 -0.00000 -0.00000 2.99340 R26 2.54433 0.00000 0.00000 -0.00000 -0.00000 2.54432 R27 2.04475 -0.00000 0.00000 0.00000 0.00000 2.04475 R28 2.73856 -0.00000 -0.00000 0.00000 0.00000 2.73856 R29 2.55135 -0.00000 0.00000 -0.00000 -0.00000 2.55135 R30 2.05689 -0.00000 0.00000 -0.00000 -0.00000 2.05688 R31 2.52421 -0.00000 0.00000 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0.00000 0.00000 0.00000 0.00000 0.00090 D110 3.14146 -0.00000 0.00000 0.00000 0.00000 3.14146 D111 -3.13897 0.00000 0.00000 0.00000 0.00000 -3.13897 D112 0.00159 -0.00000 0.00000 0.00000 0.00000 0.00159 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000270 0.000006 NO RMS Displacement 0.000059 0.000004 NO Predicted change in Energy=-7.136686D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.698657 5.255603 7.297036 2 9 0 -1.098363 8.020883 3.889300 3 9 0 3.916382 9.708271 4.006307 4 8 0 3.114789 5.639110 4.848435 5 1 0 3.293418 5.419490 3.912390 6 7 0 5.245589 7.458522 0.932343 7 7 0 4.379153 6.034014 2.446599 8 7 0 4.970321 7.082084 3.068847 9 7 0 2.057553 7.509878 8.469818 10 7 0 -0.507735 9.397711 15.390459 11 6 0 4.568130 6.309410 1.168437 12 6 0 5.475852 7.918181 2.150790 13 6 0 4.955345 7.170361 4.518980 14 6 0 3.553390 6.928327 5.047688 15 6 0 2.441482 8.032678 4.942335 16 6 0 1.081353 7.560693 4.600115 17 6 0 0.135992 8.437689 4.212869 18 6 0 0.376373 9.857407 4.376431 19 6 0 1.664953 10.258635 4.339128 20 6 0 2.680456 9.398545 4.454184 21 6 0 3.101090 7.551023 6.299580 22 6 0 2.320475 6.882253 7.360414 23 6 0 1.044235 5.475804 8.866495 24 6 0 1.333882 6.725480 9.339873 25 6 0 0.939466 7.282817 10.648339 26 6 0 0.403383 6.470798 11.655533 27 6 0 0.027324 7.009773 12.875244 28 6 0 0.189735 8.380495 13.107026 29 6 0 0.730864 9.201250 12.111645 30 6 0 1.101380 8.651352 10.894483 31 6 0 -0.195993 8.943295 14.369950 32 1 0 4.204409 5.657437 0.387746 33 1 0 5.989697 8.831457 2.410303 34 1 0 0.851256 6.506412 4.679755 35 1 0 -0.454232 10.488462 4.687240 36 1 0 3.741231 8.326377 6.707724 37 1 0 0.481657 4.685461 9.341289 38 1 0 0.286146 5.404486 11.497222 39 1 0 -0.385545 6.374032 13.650068 40 1 0 0.857248 10.262459 12.293518 41 1 0 1.520981 9.280572 10.118826 42 1 0 5.341383 8.145045 4.803982 43 1 0 5.601838 6.391964 4.932256 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.204109 0.000000 3 F 5.964349 5.292318 0.000000 4 O 2.854497 4.933906 4.231997 0.000000 5 H 3.745124 5.104460 4.334806 0.977917 0.000000 6 N 7.612023 7.021792 4.034528 4.815220 4.104790 7 N 5.596224 6.002684 4.018334 2.742878 1.924838 8 N 5.649549 6.195434 2.981019 2.948238 2.507546 9 N 2.566316 5.585882 5.311413 4.210930 5.164033 10 N 9.355678 11.598326 12.217536 11.763674 12.728750 11 C 6.848658 6.514704 4.475549 4.012965 3.153748 12 C 6.916674 6.800975 3.013190 4.248067 3.756290 13 C 4.689340 6.145507 2.789851 2.416798 2.489076 14 C 3.361192 4.916741 2.990706 1.376282 1.906063 15 C 3.715986 3.693173 2.420556 2.488238 2.935189 16 C 3.601095 2.338417 3.605840 2.808737 3.154512 17 C 4.698902 1.342407 3.993544 4.136330 4.378259 18 C 5.608473 2.405195 3.562428 5.051311 5.331003 19 C 5.812115 3.584102 2.341496 4.868411 5.123604 20 C 5.119541 4.061591 1.350569 3.804922 4.062283 21 C 2.868918 4.864732 3.252310 2.400296 3.206104 22 C 1.742603 5.003355 4.667262 2.913139 3.869776 23 C 1.714631 5.986704 7.055808 4.523126 5.441062 24 C 2.542987 6.107588 6.634250 4.952256 5.916330 25 C 3.989637 7.098035 7.672121 6.408798 7.374693 26 C 4.706478 8.060545 9.018484 7.374281 8.331496 27 C 6.081683 9.112448 10.053094 8.708663 9.671046 28 C 6.767406 9.314236 9.923406 9.180167 10.146021 29 C 6.299620 8.505663 8.723595 8.433633 9.385956 30 C 4.982918 7.369461 7.515869 7.048554 7.999974 31 C 8.198468 10.559789 11.175952 10.608400 11.573839 32 H 7.360608 6.779833 5.439319 4.591879 3.648237 33 H 7.421585 7.285949 2.759468 4.939703 4.600837 34 H 3.022047 2.592191 4.483351 2.429866 2.781080 35 H 6.231274 2.672182 4.491618 6.023297 6.351358 36 H 3.734842 5.608788 3.039402 3.327279 4.057637 37 H 2.446451 6.583744 8.092465 5.294201 6.157739 38 H 4.433838 8.163509 9.370965 7.229291 8.159264 39 H 6.779070 9.924355 11.073656 9.500589 10.453147 40 H 7.123300 8.915154 8.851175 9.049923 9.981612 41 H 4.918784 6.874211 6.579039 6.601324 7.521259 42 H 5.275760 6.505565 2.260661 3.352522 3.523882 43 H 4.703012 6.973796 3.833541 2.599852 2.704559 6 7 8 9 10 6 N 0.000000 7 N 2.252311 0.000000 8 N 2.186807 1.354668 0.000000 9 N 8.184115 6.621719 6.151236 0.000000 10 N 15.681145 14.238667 13.681862 7.618392 0.000000 11 C 1.354677 1.321081 2.090536 7.813724 15.413238 12 C 1.322467 2.200077 1.340690 7.195943 14.604149 13 C 3.609881 2.432703 1.452894 4.911374 12.369131 14 C 4.481150 2.871819 2.438677 3.779776 11.382597 15 C 4.926734 3.738706 3.287645 3.586621 10.941868 16 C 5.550121 4.224200 4.206889 3.991259 11.060351 17 C 6.150496 5.186693 5.149484 4.761811 11.237195 18 C 6.428503 5.862153 5.524179 5.009299 11.059014 19 C 5.680473 5.366188 4.757052 4.977187 11.295737 20 C 4.769377 4.270368 3.539581 4.481114 11.391518 21 C 5.780542 4.333616 3.761857 2.408442 9.953791 22 C 7.085794 5.394742 5.047689 1.301468 8.877383 23 C 9.194200 7.255918 7.183802 2.306864 7.768659 24 C 9.301901 7.567630 7.257866 1.376944 6.866001 25 C 10.628930 8.981063 8.587013 2.459193 5.390257 26 C 11.807174 10.040020 9.744833 3.736944 4.831835 27 C 13.040880 11.342273 10.981979 4.876445 3.509251 28 C 13.214939 11.691959 11.193968 5.074487 2.595237 29 C 12.181815 10.805300 10.209606 4.228918 3.510462 30 C 10.855484 9.431914 8.869717 2.845388 4.833229 31 C 14.573422 13.098174 12.564626 6.476474 1.159791 32 H 2.150476 2.100290 3.131220 8.565069 16.164014 33 H 2.150119 3.228136 2.129111 7.343436 14.526587 34 H 5.853185 4.201929 4.460171 4.102033 11.177014 35 H 7.467781 6.944364 6.606692 5.430371 10.758787 36 H 6.030861 4.880477 4.037369 2.570295 9.725809 37 H 10.054615 8.034041 8.076846 3.349663 7.731536 38 H 11.850393 9.953029 9.787407 4.090933 5.633239 39 H 13.950853 12.179313 11.880609 5.838995 3.490920 40 H 12.497835 11.280309 10.588990 4.861905 3.493138 41 H 10.078890 8.807516 8.150674 2.478405 5.649737 42 H 3.933202 3.307506 2.068397 4.962391 12.159558 43 H 4.154968 2.793131 2.085036 5.130890 12.479399 11 12 13 14 15 11 C 0.000000 12 C 2.092157 0.000000 13 C 3.480992 2.537417 0.000000 14 C 4.057258 3.614926 1.517758 0.000000 15 C 4.662037 4.124711 2.691157 1.570678 0.000000 16 C 5.049726 5.043670 3.894452 2.590593 1.479809 17 C 5.782905 5.747710 4.992594 3.828016 2.451824 18 C 6.360058 5.892263 5.311076 4.373046 2.813283 19 C 5.837645 4.978905 4.516244 3.893482 2.433462 20 C 4.888988 3.912971 3.184984 2.686305 1.470032 21 C 5.479274 4.794451 2.598789 1.469544 1.584041 22 C 6.612162 6.178166 3.885781 2.621241 2.680527 23 C 8.507222 8.408635 6.088448 4.794682 4.887631 24 C 8.798059 8.382206 6.045984 4.836343 4.719521 25 C 10.197219 9.653540 7.328641 6.190764 5.947842 26 C 11.284961 10.870373 8.493536 7.334542 7.187513 27 C 12.576118 12.063398 9.702491 8.585477 8.354971 28 C 12.883697 12.173574 9.895959 8.853017 8.476646 29 C 11.951617 11.107647 8.922966 7.939290 7.462625 30 C 10.587683 9.804373 7.595619 6.570098 6.132430 31 C 14.279851 13.510313 11.257051 10.248051 9.831857 32 H 1.080203 3.136216 4.463175 4.873812 5.430834 33 H 3.150208 1.079563 2.876742 4.063655 4.431598 34 H 5.116964 5.456707 4.160556 2.759514 2.219743 35 H 7.420955 6.943041 6.348357 5.372664 3.805406 36 H 5.952782 4.892973 2.757000 2.178428 2.211832 37 H 9.280732 9.332510 7.031591 5.735940 5.864774 38 H 11.217757 10.982145 8.579954 7.388740 7.383726 39 H 13.428856 12.998991 10.608299 9.477521 9.304182 40 H 12.375972 11.388682 9.316594 8.419482 7.843571 41 H 9.910720 8.999262 6.899719 5.948124 5.403759 42 H 4.145439 2.666267 1.086398 2.176399 2.905372 43 H 3.904063 3.175180 1.093001 2.120648 3.560884 16 17 18 19 20 16 C 0.000000 17 C 1.346399 0.000000 18 C 2.412867 1.449184 0.000000 19 C 2.772650 2.381073 1.350116 0.000000 20 C 2.440517 2.730527 2.350617 1.335754 0.000000 21 C 2.639623 3.732606 4.054873 3.638272 2.644949 22 C 3.100799 4.135019 4.640606 4.577972 3.861021 23 C 4.748699 5.590519 6.309133 6.614969 6.126468 24 C 4.819404 5.536494 5.946557 6.131903 5.729615 25 C 6.056266 6.587456 6.803118 7.013413 6.773102 26 C 7.171223 7.702818 8.028399 8.334810 8.100383 27 C 8.360158 8.779948 8.969988 9.279127 9.146562 28 C 8.592706 8.894504 8.856602 9.087338 9.061556 29 C 7.696581 7.957862 7.771084 7.899532 7.904210 30 C 6.388193 6.754376 6.668224 6.773009 6.673023 31 C 9.949516 10.175074 10.051548 10.286429 10.334584 32 H 5.578522 6.238059 6.942853 6.575201 5.731861 33 H 5.522857 6.137602 6.035531 4.945767 3.930663 34 H 1.082034 2.111733 3.398042 3.854518 3.429474 35 H 3.307181 2.186107 1.088457 2.159849 3.326936 36 H 3.478970 4.385708 4.370497 3.695240 2.711684 37 H 5.577215 6.363913 7.170071 7.581693 7.136643 38 H 7.269916 7.892064 8.398947 8.757978 8.443318 39 H 9.244544 9.674265 9.935530 10.295061 10.154424 40 H 8.157096 8.315461 7.942014 7.995294 8.094788 41 H 5.797191 6.124457 5.883703 5.863637 5.783292 42 H 4.304750 5.247013 5.269374 4.266085 2.962119 43 H 4.680922 5.880305 6.294738 5.549956 4.219307 21 22 23 24 25 21 C 0.000000 22 C 1.477153 0.000000 23 C 3.889246 2.423874 0.000000 24 C 3.612191 2.217251 1.367359 0.000000 25 C 4.863770 3.588606 2.539929 1.475897 0.000000 26 C 6.093500 4.721503 3.029759 2.508580 1.400429 27 C 7.278760 5.973956 4.411035 3.779784 2.421913 28 C 7.450190 6.309385 5.210518 4.270784 2.795020 29 C 6.490094 5.520761 4.950570 3.765075 2.421810 30 C 5.130565 4.135885 3.768302 2.485931 1.399889 31 C 8.828366 7.727490 6.621908 5.706215 4.230466 32 H 6.304979 7.325809 9.050352 9.461565 10.889512 33 H 5.010992 6.462676 8.797751 8.609918 9.786131 34 H 2.962567 3.079901 4.316038 4.690162 6.019517 35 H 4.885540 5.277272 6.696142 6.245349 6.910373 36 H 1.085143 2.128390 4.478822 3.909783 4.946448 37 H 4.932024 3.482960 1.080076 2.210874 2.943506 38 H 6.288642 4.841020 2.738706 2.738053 2.162304 39 H 8.220195 6.865900 5.072835 4.653786 3.404691 40 H 6.950828 6.156488 5.889950 4.632647 3.404650 41 H 4.480482 3.741652 4.033841 2.677736 2.146991 42 H 2.758367 4.154019 6.488015 6.216875 7.367280 43 H 3.076806 4.111408 6.090101 6.144409 7.430003 26 27 28 29 30 26 C 0.000000 27 C 1.385499 0.000000 28 C 2.408199 1.399635 0.000000 29 C 2.787589 2.425000 1.399015 0.000000 30 C 2.412719 2.787793 2.408279 1.386057 0.000000 31 C 3.720289 2.454083 1.435446 2.454699 3.721193 32 H 11.919412 13.236859 13.612962 12.730826 11.357105 33 H 11.056849 12.181273 12.176322 11.041200 9.793334 34 H 6.990232 8.252168 8.658447 7.906304 6.579223 35 H 8.089144 8.909354 8.703506 7.627789 6.657686 36 H 6.250218 7.318801 7.318956 6.247405 4.960179 37 H 2.923915 4.254136 5.283868 5.303708 4.304039 38 H 1.084356 2.131403 3.384877 3.871783 3.401476 39 H 2.147077 1.083965 2.156788 3.406799 3.871741 40 H 3.871655 3.406926 2.156191 1.084074 2.147689 41 H 3.391951 3.871096 3.392890 2.145205 1.083341 42 H 8.609919 9.730022 9.774224 8.704848 7.438291 43 H 8.498977 9.723577 10.003599 9.119325 7.804300 31 32 33 34 35 31 C 0.000000 32 H 15.022064 0.000000 33 H 13.465082 4.165620 0.000000 34 H 10.046641 5.512326 6.079460 0.000000 35 H 9.808624 7.970407 7.032377 4.190594 0.000000 36 H 8.636667 6.876037 4.876324 3.972013 5.134090 37 H 6.623880 9.745232 9.775804 5.018203 7.497392 38 H 4.583469 11.782921 11.262625 6.929029 8.530582 39 H 2.674934 14.052415 13.153515 9.056142 9.862329 40 H 2.676020 13.196860 11.227989 8.489836 7.721822 41 H 4.597153 10.724821 8.921460 6.142311 5.904455 42 H 11.081853 5.194616 2.573164 4.781401 6.252550 43 H 11.366362 4.810915 3.530129 4.758665 7.315553 36 37 38 39 40 36 H 0.000000 37 H 5.551284 0.000000 38 H 6.588957 2.281067 0.000000 39 H 8.308915 4.708384 2.454777 0.000000 40 H 6.577755 6.321363 4.955820 4.301701 0.000000 41 H 4.180384 4.774913 4.295211 4.955047 2.476678 42 H 2.493512 7.494852 8.824146 10.685851 8.982430 43 H 3.218089 6.969073 8.504733 10.575884 9.574970 41 42 43 41 H 0.000000 42 H 6.643226 0.000000 43 H 7.204023 1.776959 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3249920 0.0642613 0.0618947 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.0086721087 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2862.9745510304 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ 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-94797.chk" B after Tr= 0.000017 -0.000000 0.000002 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36561243. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2492. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3457 1173. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2492. Iteration 1 A^-1*A deviation from orthogonality is 2.42D-15 for 2500 1753. Error on total polarization charges = 0.00838 SCF Done: E(RwB97XD) = -1754.31092692 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 0.000001603 -0.000000235 0.000000064 2 9 -0.000000136 -0.000002416 -0.000000185 3 9 -0.000001294 0.000001029 -0.000000032 4 8 0.000001336 0.000000590 0.000000275 5 1 0.000001675 0.000000681 0.000000106 6 7 0.000000169 0.000001848 0.000000290 7 7 0.000001302 0.000001242 0.000000159 8 7 0.000000536 0.000001782 0.000000178 9 7 0.000000027 0.000000001 0.000000035 10 7 -0.000001538 -0.000001427 -0.000000184 11 6 0.000001210 0.000001328 0.000000063 12 6 0.000000045 0.000002116 0.000000066 13 6 0.000000396 0.000001784 0.000000111 14 6 0.000000780 0.000000935 0.000000092 15 6 -0.000000382 -0.000000000 -0.000000074 16 6 0.000000219 -0.000000959 0.000000023 17 6 -0.000000615 -0.000001380 -0.000000117 18 6 -0.000001479 -0.000001527 -0.000000217 19 6 -0.000001719 -0.000000495 -0.000000205 20 6 -0.000001149 0.000000282 0.000000023 21 6 -0.000000058 0.000000585 -0.000000001 22 6 0.000000521 0.000000111 0.000000024 23 6 0.000001325 -0.000000705 0.000000118 24 6 0.000000496 -0.000000444 -0.000000007 25 6 0.000000047 -0.000000709 -0.000000046 26 6 0.000000540 -0.000000965 0.000000050 27 6 0.000000159 -0.000001255 -0.000000131 28 6 -0.000000756 -0.000000995 -0.000000044 29 6 -0.000001313 -0.000000758 -0.000000199 30 6 -0.000000901 -0.000000409 -0.000000076 31 6 -0.000001404 -0.000001224 -0.000000264 32 1 0.000001617 0.000001062 0.000000199 33 1 -0.000000675 0.000002426 0.000000083 34 1 0.000000839 -0.000001041 0.000000023 35 1 -0.000001929 -0.000001930 -0.000000315 36 1 -0.000000514 0.000001101 -0.000000004 37 1 0.000001938 -0.000001034 0.000000088 38 1 0.000001315 -0.000001050 0.000000032 39 1 0.000000553 -0.000001411 -0.000000041 40 1 -0.000002071 -0.000000614 -0.000000189 41 1 -0.000001309 -0.000000290 -0.000000095 42 1 -0.000000294 0.000002084 0.000000103 43 1 0.000000889 0.000002288 0.000000219 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002426 RMS 0.000000963 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000156 RMS 0.000000042 Search for a local minimum. Step number 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= -2.55D-11 DEPred=-7.14D-11 R= 3.57D-01 Trust test= 3.57D-01 RLast= 1.52D-04 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 -1 0 0 0 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 -1 ITU= -1 -1 -1 0 -1 -1 0 -1 0 0 0 -1 0 -1 0 0 -1 -1 0 0 ITU= 0 -1 0 -1 0 -1 -1 0 0 0 -1 -1 0 -1 0 0 0 -1 -1 0 ITU= -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 0 ITU= -1 0 0 0 -1 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 0 Eigenvalues --- 0.00221 0.00268 0.00364 0.00982 0.01164 Eigenvalues --- 0.01276 0.01558 0.01590 0.01688 0.01818 Eigenvalues --- 0.01867 0.01975 0.01990 0.02057 0.02102 Eigenvalues --- 0.02117 0.02144 0.02158 0.02165 0.02198 Eigenvalues --- 0.02212 0.02226 0.02257 0.02274 0.02391 Eigenvalues --- 0.02466 0.02530 0.02553 0.02601 0.02808 Eigenvalues --- 0.03241 0.03550 0.05079 0.05411 0.05500 Eigenvalues --- 0.05827 0.06322 0.06630 0.07126 0.07309 Eigenvalues --- 0.07927 0.08263 0.09242 0.10426 0.12347 Eigenvalues --- 0.13162 0.15153 0.15855 0.15914 0.15969 Eigenvalues --- 0.15994 0.16002 0.16010 0.16038 0.16131 Eigenvalues --- 0.16734 0.17801 0.19288 0.20636 0.20838 Eigenvalues --- 0.22017 0.22683 0.22863 0.22987 0.23846 Eigenvalues --- 0.24036 0.24290 0.24661 0.24779 0.25018 Eigenvalues --- 0.25125 0.25535 0.25858 0.26033 0.28261 Eigenvalues --- 0.29539 0.30095 0.30459 0.30981 0.32474 Eigenvalues --- 0.33237 0.34041 0.34414 0.34843 0.35014 Eigenvalues --- 0.35158 0.35204 0.35291 0.35391 0.35418 Eigenvalues --- 0.35447 0.35474 0.35625 0.35705 0.35792 Eigenvalues --- 0.36005 0.36223 0.36906 0.40672 0.42211 Eigenvalues --- 0.42425 0.42616 0.44231 0.45842 0.46643 Eigenvalues --- 0.46832 0.47933 0.48364 0.49100 0.50498 Eigenvalues --- 0.51287 0.51421 0.52036 0.52742 0.53523 Eigenvalues --- 0.55032 0.56215 0.56862 0.58200 0.61259 Eigenvalues --- 0.64732 0.68179 1.28582 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 240 239 238 237 236 235 234 233 232 231 RFO step: Lambda=-3.55320290D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 0.82676 0.17324 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002695 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29304 -0.00000 -0.00000 -0.00000 -0.00000 3.29304 R2 3.24018 0.00000 0.00000 0.00000 0.00000 3.24018 R3 2.53678 -0.00000 -0.00000 -0.00000 -0.00000 2.53678 R4 2.55221 0.00000 -0.00000 0.00000 0.00000 2.55221 R5 1.84800 0.00000 -0.00000 0.00000 0.00000 1.84800 R6 2.60080 -0.00000 0.00000 -0.00000 -0.00000 2.60080 R7 2.55997 -0.00000 -0.00000 -0.00000 -0.00000 2.55997 R8 2.49910 -0.00000 -0.00000 -0.00000 -0.00000 2.49910 R9 2.55995 0.00000 0.00000 0.00000 0.00000 2.55995 R10 2.49648 0.00000 0.00000 0.00000 0.00000 2.49648 R11 2.53354 0.00000 0.00000 0.00000 0.00000 2.53354 R12 2.74557 0.00000 -0.00000 -0.00000 -0.00000 2.74557 R13 2.45942 0.00000 0.00000 -0.00000 0.00000 2.45942 R14 2.60205 0.00000 -0.00000 -0.00000 -0.00000 2.60205 R15 2.19169 -0.00000 0.00000 -0.00000 -0.00000 2.19169 R16 2.04129 0.00000 -0.00000 0.00000 0.00000 2.04129 R17 2.04008 -0.00000 -0.00000 -0.00000 -0.00000 2.04008 R18 2.86815 -0.00000 -0.00000 0.00000 0.00000 2.86815 R19 2.05300 -0.00000 -0.00000 -0.00000 -0.00000 2.05300 R20 2.06547 -0.00000 -0.00000 -0.00000 -0.00000 2.06547 R21 2.96815 -0.00000 0.00000 0.00001 0.00001 2.96816 R22 2.77704 -0.00000 -0.00000 -0.00000 -0.00000 2.77703 R23 2.79643 -0.00000 -0.00000 -0.00000 -0.00000 2.79643 R24 2.77796 -0.00000 -0.00000 -0.00000 -0.00000 2.77796 R25 2.99340 0.00000 0.00000 -0.00000 -0.00000 2.99340 R26 2.54432 0.00000 0.00000 0.00000 0.00000 2.54433 R27 2.04475 0.00000 -0.00000 -0.00000 -0.00000 2.04475 R28 2.73856 -0.00000 -0.00000 -0.00000 -0.00000 2.73856 R29 2.55135 0.00000 0.00000 0.00000 0.00000 2.55135 R30 2.05688 -0.00000 0.00000 0.00000 0.00000 2.05689 R31 2.52421 -0.00000 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-0.00000 -0.00000 -0.00000 -0.00000 0.02182 D91 0.00885 0.00000 -0.00000 0.00000 -0.00000 0.00884 D92 -3.12024 -0.00000 -0.00000 -0.00000 -0.00000 -3.12024 D93 3.13425 0.00000 0.00000 -0.00000 0.00000 3.13425 D94 -0.00632 -0.00000 0.00000 -0.00000 0.00000 -0.00632 D95 -0.00689 0.00000 0.00000 -0.00000 0.00000 -0.00689 D96 3.13573 -0.00000 0.00000 -0.00000 0.00000 3.13573 D97 -0.00478 -0.00000 0.00000 0.00000 0.00000 -0.00478 D98 -3.14010 -0.00000 -0.00000 -0.00000 -0.00000 -3.14010 D99 3.12451 -0.00000 0.00000 0.00000 0.00000 3.12451 D100 -0.01082 0.00000 0.00000 0.00000 0.00000 -0.01082 D101 -0.00135 0.00000 0.00000 -0.00000 0.00000 -0.00135 D102 -3.13954 0.00000 0.00000 -0.00000 -0.00000 -3.13954 D103 3.13399 0.00000 0.00000 0.00000 0.00000 3.13399 D104 -0.00420 -0.00000 0.00000 -0.00000 0.00000 -0.00420 D105 0.00328 0.00000 -0.00000 0.00000 0.00000 0.00328 D106 -3.14003 0.00000 -0.00000 0.00000 0.00000 -3.14003 D107 3.14146 0.00000 -0.00000 0.00000 0.00000 3.14146 D108 -0.00185 0.00000 -0.00000 0.00000 0.00000 -0.00185 D109 0.00090 -0.00000 -0.00000 -0.00000 -0.00000 0.00090 D110 3.14146 0.00000 -0.00000 0.00000 0.00000 3.14146 D111 -3.13897 -0.00000 -0.00000 -0.00000 -0.00000 -3.13897 D112 0.00159 0.00000 -0.00000 0.00000 -0.00000 0.00159 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000187 0.000006 NO RMS Displacement 0.000027 0.000004 NO Predicted change in Energy=-1.671961D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.698631 5.255616 7.297031 2 9 0 -1.098348 8.020861 3.889229 3 9 0 3.916391 9.708278 4.006341 4 8 0 3.114789 5.639114 4.848444 5 1 0 3.293428 5.419490 3.912402 6 7 0 5.245570 7.458533 0.932354 7 7 0 4.379173 6.034005 2.446614 8 7 0 4.970323 7.082087 3.068859 9 7 0 2.057548 7.509882 8.469823 10 7 0 -0.507698 9.397695 15.390485 11 6 0 4.568136 6.309406 1.168451 12 6 0 5.475832 7.918195 2.150799 13 6 0 4.955345 7.170364 4.518992 14 6 0 3.553388 6.928332 5.047696 15 6 0 2.441475 8.032681 4.942333 16 6 0 1.081355 7.560689 4.600097 17 6 0 0.135998 8.437676 4.212818 18 6 0 0.376370 9.857396 4.376364 19 6 0 1.664949 10.258632 4.339088 20 6 0 2.680452 9.398547 4.454180 21 6 0 3.101077 7.551031 6.299582 22 6 0 2.320461 6.882261 7.360415 23 6 0 1.044214 5.475814 8.866492 24 6 0 1.333873 6.725485 9.339876 25 6 0 0.939466 7.282818 10.648347 26 6 0 0.403372 6.470798 11.655535 27 6 0 0.027322 7.009769 12.875250 28 6 0 0.189753 8.380487 13.107043 29 6 0 0.730894 9.201242 12.111668 30 6 0 1.101400 8.651348 10.894502 31 6 0 -0.195966 8.943283 14.369971 32 1 0 4.204424 5.657427 0.387762 33 1 0 5.989660 8.831482 2.410310 34 1 0 0.851257 6.506408 4.679747 35 1 0 -0.454246 10.488453 4.687141 36 1 0 3.741213 8.326388 6.707726 37 1 0 0.481632 4.685473 9.341284 38 1 0 0.286119 5.404490 11.497216 39 1 0 -0.385555 6.374028 13.650070 40 1 0 0.857293 10.262448 12.293549 41 1 0 1.521010 9.280569 10.118848 42 1 0 5.341383 8.145049 4.803995 43 1 0 5.601836 6.391967 4.932270 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.204112 0.000000 3 F 5.964336 5.292325 0.000000 4 O 2.854497 4.933897 4.231997 0.000000 5 H 3.745123 5.104446 4.334814 0.977917 0.000000 6 N 7.612012 7.021724 4.034534 4.815212 4.104782 7 N 5.596225 6.002664 4.018358 2.742881 1.924839 8 N 5.649549 6.195407 2.981027 2.948237 2.507543 9 N 2.566316 5.585930 5.311395 4.210928 5.164032 10 N 9.355678 11.598424 12.217519 11.763672 12.728750 11 C 6.848652 6.514657 4.475570 4.012962 3.153744 12 C 6.916666 6.800921 3.013186 4.248061 3.756282 13 C 4.689344 6.145498 2.789846 2.416797 2.489072 14 C 3.361192 4.916738 2.990701 1.376282 1.906063 15 C 3.715981 3.693172 2.420554 2.488238 2.935192 16 C 3.601089 2.338417 3.605845 2.808733 3.154509 17 C 4.698904 1.342406 3.993549 4.136323 4.378249 18 C 5.608480 2.405194 3.562429 5.051307 5.330994 19 C 5.812120 3.584105 2.341495 4.868411 5.123603 20 C 5.119536 4.061591 1.350569 3.804921 4.062285 21 C 2.868918 4.864742 3.252293 2.400294 3.206103 22 C 1.742603 5.003379 4.667245 2.913137 3.869775 23 C 1.714631 5.986734 7.055794 4.523125 5.441061 24 C 2.542986 6.107638 6.634233 4.952254 5.916330 25 C 3.989637 7.098103 7.672104 6.408796 7.374692 26 C 4.706477 8.060606 9.018467 7.374278 8.331494 27 C 6.081682 9.112520 10.053077 8.708660 9.671044 28 C 6.767406 9.314324 9.923389 9.180165 10.146021 29 C 6.299620 8.505758 8.723577 8.433631 9.385958 30 C 4.982919 7.369549 7.515852 7.048553 7.999976 31 C 8.198468 10.559882 11.175935 10.608398 11.573839 32 H 7.360601 6.779785 5.439345 4.591877 3.648235 33 H 7.421576 7.285888 2.759444 4.939695 4.600830 34 H 3.022035 2.592190 4.483358 2.429863 2.781080 35 H 6.231291 2.672179 4.491618 6.023298 6.351352 36 H 3.734845 5.608798 3.039373 3.327278 4.057636 37 H 2.446451 6.583772 8.092451 5.294200 6.157738 38 H 4.433837 8.163554 9.370949 7.229287 8.159261 39 H 6.779070 9.924421 11.073638 9.500585 10.453145 40 H 7.123301 8.915259 8.851158 9.049922 9.981615 41 H 4.918785 6.874304 6.579022 6.601324 7.521262 42 H 5.275764 6.505563 2.260650 3.352521 3.523879 43 H 4.703020 6.973786 3.833534 2.599849 2.704550 6 7 8 9 10 6 N 0.000000 7 N 2.252311 0.000000 8 N 2.186807 1.354668 0.000000 9 N 8.184104 6.621722 6.151234 0.000000 10 N 15.681135 14.238670 13.681857 7.618392 0.000000 11 C 1.354677 1.321081 2.090537 7.813721 15.413238 12 C 1.322467 2.200077 1.340690 7.195933 14.604138 13 C 3.609880 2.432702 1.452894 4.911371 12.369123 14 C 4.481141 2.871823 2.438676 3.779774 11.382595 15 C 4.926715 3.738716 3.287644 3.586629 10.941882 16 C 5.550086 4.224199 4.206878 3.991280 11.060388 17 C 6.150438 5.186680 5.149462 4.761853 11.237270 18 C 6.428441 5.862140 5.524157 5.009350 11.059103 19 C 5.680425 5.366185 4.757038 4.977222 11.295796 20 C 4.769354 4.270377 3.539577 4.481122 11.391535 21 C 5.780531 4.333620 3.761856 2.408442 9.953791 22 C 7.085782 5.394745 5.047687 1.301468 8.877383 23 C 9.194189 7.255920 7.183801 2.306864 7.768659 24 C 9.301890 7.567632 7.257864 1.376944 6.866000 25 C 10.628919 8.981066 8.587010 2.459193 5.390256 26 C 11.807163 10.040021 9.744830 3.736945 4.831834 27 C 13.040869 11.342274 10.981976 4.876445 3.509251 28 C 13.214928 11.691962 11.193964 5.074488 2.595237 29 C 12.181806 10.805305 10.209602 4.228918 3.510462 30 C 10.855474 9.431919 8.869714 2.845387 4.833229 31 C 14.573412 13.098177 12.564622 6.476474 1.159791 32 H 2.150476 2.100290 3.131221 8.565068 16.164016 33 H 2.150119 3.228136 2.129111 7.343421 14.526569 34 H 5.853159 4.201933 4.460165 4.102045 11.177039 35 H 7.467713 6.944351 6.606672 5.430440 10.758912 36 H 6.030853 4.880481 4.037369 2.570291 9.725803 37 H 10.054604 8.034043 8.076845 3.349663 7.731536 38 H 11.850382 9.953029 9.787405 4.090934 5.633239 39 H 13.950842 12.179313 11.880606 5.838996 3.490920 40 H 12.497826 11.280315 10.588986 4.861905 3.493138 41 H 10.078880 8.807523 8.150670 2.478405 5.649737 42 H 3.933202 3.307506 2.068397 4.962389 12.159550 43 H 4.154974 2.793121 2.085035 5.130886 12.479386 11 12 13 14 15 11 C 0.000000 12 C 2.092158 0.000000 13 C 3.480992 2.537418 0.000000 14 C 4.057256 3.614917 1.517758 0.000000 15 C 4.662033 4.124692 2.691161 1.570681 0.000000 16 C 5.049707 5.043639 3.894448 2.590592 1.479808 17 C 5.782867 5.747661 4.992587 3.828015 2.451824 18 C 6.360019 5.892211 5.311072 4.373048 2.813283 19 C 5.837621 4.978863 4.516245 3.893485 2.433466 20 C 4.888983 3.912946 3.184985 2.686306 1.470031 21 C 5.479270 4.794441 2.598792 1.469544 1.584041 22 C 6.612158 6.178157 3.885782 2.621241 2.680529 23 C 8.507217 8.408626 6.088449 4.794682 4.887631 24 C 8.798055 8.382196 6.045982 4.836342 4.719527 25 C 10.197216 9.653530 7.328637 6.190763 5.947850 26 C 11.284957 10.870364 8.493533 7.334540 7.187519 27 C 12.576115 12.063389 9.702487 8.585475 8.354978 28 C 12.883696 12.173563 9.895954 8.853015 8.476657 29 C 11.951617 11.107635 8.922958 7.939288 7.462640 30 C 10.587682 9.804361 7.595612 6.570096 6.132443 31 C 14.279850 13.510302 11.257044 10.248049 9.831870 32 H 1.080203 3.136216 4.463174 4.873811 5.430832 33 H 3.150208 1.079563 2.876744 4.063644 4.431572 34 H 5.116952 5.456685 4.160554 2.759514 2.219742 35 H 7.420912 6.942988 6.348359 5.372671 3.805409 36 H 5.952780 4.892965 2.757003 2.178426 2.211830 37 H 9.280726 9.332502 7.031593 5.735940 5.864773 38 H 11.217751 10.982137 8.579953 7.388738 7.383728 39 H 13.428851 12.998982 10.608296 9.477519 9.304188 40 H 12.375973 11.388670 9.316585 8.419481 7.843588 41 H 9.910722 8.999249 6.899711 5.948123 5.403776 42 H 4.145440 2.666268 1.086398 2.176399 2.905379 43 H 3.904060 3.175189 1.093001 2.120648 3.560888 16 17 18 19 20 16 C 0.000000 17 C 1.346399 0.000000 18 C 2.412866 1.449183 0.000000 19 C 2.772653 2.381075 1.350117 0.000000 20 C 2.440518 2.730527 2.350615 1.335754 0.000000 21 C 2.639625 3.732615 4.054888 3.638284 2.644948 22 C 3.100808 4.135041 4.640633 4.577991 3.861022 23 C 4.748707 5.590542 6.309162 6.614987 6.126468 24 C 4.819423 5.536535 5.946606 6.131935 5.729621 25 C 6.056292 6.587510 6.803183 7.013455 6.773112 26 C 7.171244 7.702865 8.028456 8.334847 8.100390 27 C 8.360184 8.780004 8.970055 9.279171 9.146572 28 C 8.592739 8.894572 8.856684 9.087391 9.061571 29 C 7.696619 7.957937 7.771174 7.899591 7.904229 30 C 6.388229 6.754447 6.668308 6.773064 6.673039 31 C 9.949551 10.175146 10.051635 10.286485 10.334600 32 H 5.578506 6.238023 6.942815 6.575181 5.731861 33 H 5.522820 6.137546 6.035469 4.945711 3.930626 34 H 1.082034 2.111733 3.398041 3.854521 3.429476 35 H 3.307181 2.186105 1.088457 2.159849 3.326936 36 H 3.478972 4.385718 4.370515 3.695252 2.711680 37 H 5.577221 6.363934 7.170098 7.581709 7.136642 38 H 7.269928 7.892098 8.398991 8.758006 8.443322 39 H 9.244566 9.674315 9.935592 10.295101 10.154433 40 H 8.157139 8.315544 7.942114 7.995360 8.094810 41 H 5.797233 6.124534 5.883796 5.863699 5.783312 42 H 4.304752 5.247013 5.269378 4.266091 2.962124 43 H 4.680918 5.880299 6.294737 5.549958 4.219309 21 22 23 24 25 21 C 0.000000 22 C 1.477153 0.000000 23 C 3.889247 2.423875 0.000000 24 C 3.612191 2.217251 1.367359 0.000000 25 C 4.863770 3.588606 2.539929 1.475897 0.000000 26 C 6.093501 4.721503 3.029758 2.508580 1.400429 27 C 7.278760 5.973956 4.411035 3.779784 2.421913 28 C 7.450190 6.309385 5.210519 4.270784 2.795020 29 C 6.490093 5.520761 4.950571 3.765075 2.421810 30 C 5.130564 4.135885 3.768303 2.485931 1.399889 31 C 8.828366 7.727490 6.621908 5.706215 4.230465 32 H 6.304977 7.325806 9.050347 9.461562 10.889511 33 H 5.010978 6.462664 8.797740 8.609905 9.786116 34 H 2.962565 3.079903 4.316039 4.690172 6.019533 35 H 4.885564 5.277311 6.696186 6.245417 6.910463 36 H 1.085143 2.128390 4.478822 3.909781 4.946445 37 H 4.932024 3.482960 1.080076 2.210874 2.943506 38 H 6.288643 4.841020 2.738704 2.738053 2.162304 39 H 8.220195 6.865900 5.072834 4.653786 3.404691 40 H 6.950827 6.156488 5.889951 4.632648 3.404650 41 H 4.480481 3.741652 4.033843 2.677736 2.146991 42 H 2.758370 4.154020 6.488017 6.216873 7.367277 43 H 3.076811 4.111411 6.090104 6.144407 7.429997 26 27 28 29 30 26 C 0.000000 27 C 1.385499 0.000000 28 C 2.408199 1.399635 0.000000 29 C 2.787589 2.425000 1.399015 0.000000 30 C 2.412719 2.787793 2.408279 1.386057 0.000000 31 C 3.720289 2.454083 1.435446 2.454699 3.721193 32 H 11.919408 13.236857 13.612963 12.730830 11.357108 33 H 11.056836 12.181259 12.176306 11.041182 9.793316 34 H 6.990242 8.252182 8.658469 7.906331 6.579248 35 H 8.089226 8.909449 8.703621 7.627914 6.657801 36 H 6.250217 7.318799 7.318952 6.247398 4.960171 37 H 2.923914 4.254136 5.283869 5.303709 4.304040 38 H 1.084356 2.131403 3.384877 3.871783 3.401476 39 H 2.147077 1.083965 2.156788 3.406798 3.871741 40 H 3.871655 3.406926 2.156191 1.084074 2.147689 41 H 3.391951 3.871096 3.392890 2.145205 1.083341 42 H 8.609917 9.730019 9.774218 8.704840 7.438284 43 H 8.498973 9.723571 10.003588 9.119313 7.804289 31 32 33 34 35 31 C 0.000000 32 H 15.022066 0.000000 33 H 13.465065 4.165620 0.000000 34 H 10.046665 5.512317 6.079432 0.000000 35 H 9.808744 7.970362 7.032314 4.190594 0.000000 36 H 8.636662 6.876036 4.876312 3.972011 5.134117 37 H 6.623880 9.745227 9.775795 5.018202 7.497432 38 H 4.583469 11.782914 11.262616 6.929032 8.530647 39 H 2.674934 14.052411 13.153503 9.056153 9.862419 40 H 2.676019 13.196867 11.227968 8.489868 7.721960 41 H 4.597153 10.724827 8.921439 6.142341 5.904580 42 H 11.081846 5.194617 2.573165 4.781402 6.252560 43 H 11.366351 4.810911 3.530144 4.758661 7.315559 36 37 38 39 40 36 H 0.000000 37 H 5.551284 0.000000 38 H 6.588959 2.281064 0.000000 39 H 8.308914 4.708383 2.454777 0.000000 40 H 6.577746 6.321364 4.955819 4.301701 0.000000 41 H 4.180373 4.774915 4.295211 4.955047 2.476678 42 H 2.493516 7.494854 8.824147 10.685849 8.982420 43 H 3.218097 6.969076 8.504733 10.575879 9.574954 41 42 43 41 H 0.000000 42 H 6.643216 0.000000 43 H 7.204010 1.776959 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3249913 0.0642611 0.0618947 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.0081690715 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2862.9740480068 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ 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-94797.chk" B after Tr= -0.000009 0.000007 -0.000006 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36561243. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 737. Iteration 1 A*A^-1 deviation from orthogonality is 3.33D-15 for 1807 1314. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 1090. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 1807 1314. Error on total polarization charges = 0.00838 SCF Done: E(RwB97XD) = -1754.31092692 A.U. after 3 cycles NFock= 3 Conv=0.86D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001532 -0.000000369 0.000000152 2 9 -0.000000165 -0.000002468 -0.000000119 3 9 -0.000001215 0.000001085 -0.000000110 4 8 0.000001504 0.000000519 -0.000000014 5 1 0.000001601 0.000000588 0.000000238 6 7 0.000000612 0.000001765 0.000000084 7 7 0.000000941 0.000001310 0.000000171 8 7 0.000000775 0.000001680 0.000000059 9 7 -0.000000099 0.000000093 0.000000038 10 7 -0.000001665 -0.000001352 -0.000000142 11 6 0.000001152 0.000001405 0.000000269 12 6 -0.000000264 0.000002183 0.000000020 13 6 0.000000318 0.000001797 0.000000307 14 6 0.000000443 0.000001028 0.000000167 15 6 -0.000000002 -0.000000068 -0.000000029 16 6 -0.000000047 -0.000000776 -0.000000167 17 6 -0.000000362 -0.000001493 -0.000000179 18 6 -0.000001309 -0.000001227 -0.000000151 19 6 -0.000001971 -0.000000653 -0.000000095 20 6 -0.000001423 0.000000291 -0.000000083 21 6 0.000000169 0.000000638 0.000000047 22 6 0.000000519 0.000000107 0.000000030 23 6 0.000001472 -0.000000680 0.000000054 24 6 0.000000485 -0.000000480 0.000000001 25 6 0.000000064 -0.000000591 -0.000000060 26 6 0.000000583 -0.000001009 -0.000000032 27 6 0.000000132 -0.000001060 0.000000051 28 6 -0.000000831 -0.000001069 -0.000000110 29 6 -0.000001388 -0.000000687 -0.000000062 30 6 -0.000000906 -0.000000580 -0.000000112 31 6 -0.000001189 -0.000001347 -0.000000349 32 1 0.000001623 0.000001090 0.000000221 33 1 -0.000000659 0.000002358 0.000000114 34 1 0.000000863 -0.000001100 -0.000000017 35 1 -0.000001861 -0.000002016 -0.000000225 36 1 -0.000000516 0.000001081 0.000000039 37 1 0.000001941 -0.000001037 0.000000070 38 1 0.000001347 -0.000001060 0.000000051 39 1 0.000000590 -0.000001410 -0.000000074 40 1 -0.000002112 -0.000000641 -0.000000226 41 1 -0.000001331 -0.000000268 -0.000000126 42 1 -0.000000277 0.000002125 0.000000106 43 1 0.000000926 0.000002298 0.000000191 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002468 RMS 0.000000967 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 0.000000061 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= -1.36D-12 DEPred=-1.67D-11 R= 8.16D-02 Trust test= 8.16D-02 RLast= 1.09D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 -1 0 0 0 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 ITU= -1 -1 -1 -1 0 -1 -1 0 -1 0 0 0 -1 0 -1 0 0 -1 -1 0 ITU= 0 0 -1 0 -1 0 -1 -1 0 0 0 -1 -1 0 -1 0 0 0 -1 -1 ITU= 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 ITU= 0 -1 0 0 0 -1 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 Eigenvalues --- 0.00221 0.00268 0.00364 0.00982 0.01164 Eigenvalues --- 0.01276 0.01558 0.01590 0.01688 0.01818 Eigenvalues --- 0.01867 0.01975 0.01990 0.02057 0.02102 Eigenvalues --- 0.02117 0.02144 0.02158 0.02165 0.02198 Eigenvalues --- 0.02212 0.02226 0.02257 0.02274 0.02391 Eigenvalues --- 0.02466 0.02530 0.02553 0.02601 0.02808 Eigenvalues --- 0.03241 0.03550 0.05079 0.05411 0.05500 Eigenvalues --- 0.05827 0.06322 0.06630 0.07126 0.07309 Eigenvalues --- 0.07927 0.08263 0.09242 0.10426 0.12347 Eigenvalues --- 0.13162 0.15153 0.15855 0.15914 0.15969 Eigenvalues --- 0.15994 0.16002 0.16010 0.16038 0.16131 Eigenvalues --- 0.16734 0.17801 0.19288 0.20636 0.20838 Eigenvalues --- 0.22017 0.22683 0.22863 0.22987 0.23846 Eigenvalues --- 0.24036 0.24290 0.24661 0.24779 0.25018 Eigenvalues --- 0.25125 0.25535 0.25858 0.26033 0.28261 Eigenvalues --- 0.29539 0.30095 0.30459 0.30981 0.32474 Eigenvalues --- 0.33237 0.34041 0.34414 0.34843 0.35014 Eigenvalues --- 0.35158 0.35204 0.35291 0.35391 0.35418 Eigenvalues --- 0.35447 0.35474 0.35625 0.35705 0.35792 Eigenvalues --- 0.36005 0.36223 0.36906 0.40672 0.42211 Eigenvalues --- 0.42425 0.42616 0.44231 0.45842 0.46643 Eigenvalues --- 0.46832 0.47933 0.48364 0.49100 0.50498 Eigenvalues --- 0.51287 0.51421 0.52036 0.52742 0.53523 Eigenvalues --- 0.55032 0.56215 0.56862 0.58200 0.61259 Eigenvalues --- 0.64732 0.68179 1.28582 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 241 240 239 238 237 236 235 234 233 232 RFO step: Lambda=-7.41337049D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.21486843D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004546 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29304 0.00000 0.00000 0.00000 0.00000 3.29304 R2 3.24018 -0.00000 0.00000 -0.00000 -0.00000 3.24018 R3 2.53678 -0.00000 0.00000 -0.00000 -0.00000 2.53678 R4 2.55221 0.00000 0.00000 -0.00000 -0.00000 2.55221 R5 1.84800 -0.00000 0.00000 -0.00000 -0.00000 1.84800 R6 2.60080 0.00000 0.00000 0.00000 0.00000 2.60080 R7 2.55997 0.00000 0.00000 0.00000 0.00000 2.55997 R8 2.49910 -0.00000 0.00000 0.00000 0.00000 2.49910 R9 2.55995 0.00000 0.00000 -0.00000 -0.00000 2.55995 R10 2.49648 -0.00000 0.00000 -0.00000 -0.00000 2.49648 R11 2.53354 0.00000 0.00000 -0.00000 -0.00000 2.53354 R12 2.74557 0.00000 0.00000 0.00000 0.00000 2.74557 R13 2.45942 0.00000 0.00000 -0.00000 -0.00000 2.45942 R14 2.60205 -0.00000 0.00000 0.00000 0.00000 2.60205 R15 2.19169 0.00000 0.00000 0.00000 0.00000 2.19169 R16 2.04129 -0.00000 0.00000 -0.00000 -0.00000 2.04129 R17 2.04008 -0.00000 0.00000 0.00000 0.00000 2.04008 R18 2.86815 -0.00000 0.00000 -0.00000 -0.00000 2.86815 R19 2.05300 0.00000 0.00000 0.00000 0.00000 2.05300 R20 2.06547 -0.00000 0.00000 0.00000 0.00000 2.06547 R21 2.96816 -0.00000 0.00000 -0.00001 -0.00001 2.96815 R22 2.77703 -0.00000 0.00000 0.00000 0.00000 2.77704 R23 2.79643 0.00000 0.00000 0.00000 0.00000 2.79643 R24 2.77796 0.00000 0.00000 0.00000 0.00000 2.77796 R25 2.99340 -0.00000 0.00000 0.00000 0.00000 2.99340 R26 2.54433 -0.00000 0.00000 -0.00000 -0.00000 2.54432 R27 2.04475 0.00000 0.00000 0.00000 0.00000 2.04475 R28 2.73856 -0.00000 0.00000 0.00000 0.00000 2.73856 R29 2.55135 -0.00000 0.00000 -0.00000 -0.00000 2.55135 R30 2.05689 -0.00000 0.00000 -0.00000 -0.00000 2.05688 R31 2.52421 -0.00000 0.00000 -0.00000 -0.00000 2.52421 R32 2.79141 0.00000 0.00000 0.00000 0.00000 2.79142 R33 2.05062 -0.00000 0.00000 -0.00000 -0.00000 2.05062 R34 2.58393 -0.00000 0.00000 -0.00000 -0.00000 2.58393 R35 2.04105 -0.00000 0.00000 0.00000 0.00000 2.04105 R36 2.78904 0.00000 0.00000 -0.00000 -0.00000 2.78904 R37 2.64643 0.00000 0.00000 -0.00000 -0.00000 2.64643 R38 2.64541 -0.00000 0.00000 -0.00000 -0.00000 2.64541 R39 2.61821 0.00000 0.00000 0.00000 0.00000 2.61821 R40 2.04914 -0.00000 0.00000 0.00000 0.00000 2.04914 R41 2.64493 -0.00000 0.00000 -0.00000 -0.00000 2.64493 R42 2.04840 -0.00000 0.00000 -0.00000 -0.00000 2.04840 R43 2.64376 -0.00000 0.00000 -0.00000 -0.00000 2.64376 R44 2.71260 -0.00000 0.00000 -0.00000 -0.00000 2.71260 R45 2.61927 0.00000 0.00000 0.00000 0.00000 2.61927 R46 2.04860 -0.00000 0.00000 -0.00000 -0.00000 2.04860 R47 2.04722 0.00000 0.00000 0.00000 0.00000 2.04722 A1 1.55382 -0.00000 0.00000 -0.00000 -0.00000 1.55382 A2 1.86579 0.00000 0.00000 -0.00000 -0.00000 1.86579 A3 1.79398 -0.00000 0.00000 -0.00000 -0.00000 1.79398 A4 1.79334 -0.00000 0.00000 -0.00000 -0.00000 1.79334 A5 1.90975 0.00000 0.00000 0.00000 0.00000 1.90975 A6 2.09552 -0.00000 0.00000 0.00000 0.00000 2.09552 A7 2.27767 0.00000 0.00000 -0.00000 -0.00000 2.27767 A8 1.94989 -0.00000 0.00000 -0.00000 -0.00000 1.94989 A9 2.00092 0.00000 0.00000 0.00000 0.00000 2.00092 A10 2.15845 -0.00000 0.00000 -0.00000 -0.00000 2.15845 A11 2.12382 -0.00000 0.00000 -0.00000 -0.00000 2.12382 A12 1.92676 0.00000 0.00000 0.00000 0.00000 1.92676 A13 2.21229 0.00000 0.00000 0.00000 0.00000 2.21229 A14 2.14413 -0.00000 0.00000 -0.00000 -0.00000 2.14413 A15 1.92572 0.00000 0.00000 0.00000 0.00000 1.92572 A16 1.88882 -0.00000 0.00000 -0.00000 -0.00000 1.88882 A17 1.90501 -0.00000 0.00000 0.00000 0.00000 1.90501 A18 1.96050 0.00000 0.00000 -0.00000 -0.00000 1.96050 A19 1.87661 -0.00000 0.00000 0.00000 0.00000 1.87661 A20 1.90664 0.00000 0.00000 -0.00000 -0.00000 1.90664 A21 1.97503 -0.00000 0.00000 0.00000 0.00000 1.97503 A22 2.00789 0.00000 0.00000 0.00000 0.00000 2.00790 A23 2.00664 0.00000 0.00000 0.00000 0.00000 2.00664 A24 2.11579 0.00000 0.00000 -0.00000 -0.00000 2.11579 A25 2.11004 0.00000 0.00000 -0.00001 -0.00001 2.11003 A26 2.02853 -0.00000 0.00000 0.00000 0.00000 2.02853 A27 2.16575 0.00000 0.00000 0.00000 0.00000 2.16576 A28 1.94870 -0.00000 0.00000 -0.00000 -0.00000 1.94870 A29 2.07590 0.00000 0.00000 -0.00001 -0.00001 2.07590 A30 2.09365 -0.00000 0.00000 0.00000 0.00000 2.09365 A31 2.09916 -0.00000 0.00000 -0.00000 -0.00000 2.09916 A32 2.08197 -0.00000 0.00000 -0.00000 -0.00000 2.08197 A33 2.10193 0.00000 0.00000 0.00000 0.00000 2.10193 A34 2.10913 -0.00000 0.00000 0.00000 0.00000 2.10913 A35 2.07591 0.00000 0.00000 0.00000 0.00000 2.07591 A36 2.08196 0.00000 0.00000 -0.00000 -0.00000 2.08196 A37 2.03346 -0.00000 0.00000 -0.00000 -0.00000 2.03346 A38 2.06421 -0.00000 0.00000 0.00000 0.00000 2.06421 A39 2.16991 0.00000 0.00000 0.00000 0.00000 2.16992 A40 2.13159 0.00000 0.00000 0.00001 0.00001 2.13160 A41 2.06231 0.00000 0.00000 0.00000 0.00000 2.06232 A42 2.11704 0.00000 0.00000 0.00000 0.00000 2.11704 A43 2.09820 -0.00000 0.00000 -0.00001 -0.00001 2.09819 A44 2.19272 -0.00000 0.00000 0.00000 0.00000 2.19272 A45 2.02819 0.00000 0.00000 0.00000 0.00000 2.02819 A46 2.13288 0.00000 0.00000 -0.00000 -0.00000 2.13287 A47 1.92906 0.00000 0.00000 0.00000 0.00000 1.92906 A48 1.94456 -0.00000 0.00000 0.00000 0.00000 1.94456 A49 1.99223 -0.00000 0.00000 0.00000 0.00000 1.99223 A50 2.19576 0.00000 0.00000 -0.00000 -0.00000 2.19576 A51 2.09509 -0.00000 0.00000 0.00000 0.00000 2.09509 A52 1.93201 0.00000 0.00000 0.00000 0.00000 1.93201 A53 2.10273 -0.00000 0.00000 0.00000 0.00000 2.10273 A54 2.24839 -0.00000 0.00000 -0.00000 -0.00000 2.24839 A55 1.99678 0.00000 0.00000 0.00000 0.00000 1.99678 A56 2.07776 -0.00000 0.00000 -0.00000 -0.00000 2.07776 A57 2.20861 0.00000 0.00000 0.00000 0.00000 2.20861 A58 2.11876 0.00000 0.00000 0.00000 0.00000 2.11876 A59 2.08764 -0.00000 0.00000 -0.00000 -0.00000 2.08764 A60 2.07678 -0.00000 0.00000 0.00000 0.00000 2.07678 A61 2.10771 -0.00000 0.00000 -0.00000 -0.00000 2.10771 A62 2.10200 0.00000 0.00000 -0.00000 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0.00000 0.00000 -0.00000 -0.00000 3.12222 D5 -0.84981 -0.00000 0.00000 -0.00001 -0.00001 -0.84982 D6 1.68635 0.00000 0.00000 -0.00001 -0.00001 1.68634 D7 2.90929 0.00000 0.00000 -0.00000 -0.00000 2.90928 D8 -0.00811 -0.00000 0.00000 -0.00000 -0.00000 -0.00811 D9 3.13417 -0.00000 0.00000 -0.00000 -0.00000 3.13417 D10 0.00724 0.00000 0.00000 0.00000 0.00000 0.00724 D11 -3.13090 -0.00000 0.00000 0.00000 0.00000 -3.13090 D12 -0.00063 0.00000 0.00000 0.00000 0.00000 -0.00063 D13 3.11945 0.00000 0.00000 0.00001 0.00001 3.11946 D14 0.00553 -0.00000 0.00000 -0.00000 -0.00000 0.00553 D15 -3.13674 -0.00000 0.00000 -0.00000 -0.00000 -3.13674 D16 -0.00442 -0.00000 0.00000 -0.00000 -0.00000 -0.00442 D17 3.13389 0.00000 0.00000 -0.00000 -0.00000 3.13389 D18 -3.12152 -0.00000 0.00000 -0.00001 -0.00001 -3.12154 D19 0.01678 0.00000 0.00000 -0.00001 -0.00001 0.01677 D20 -0.84184 0.00000 0.00000 0.00002 0.00002 -0.84181 D21 -2.99327 0.00000 0.00000 0.00002 0.00002 -2.99325 D22 1.21665 0.00000 0.00000 0.00002 0.00002 1.21667 D23 2.27307 0.00000 0.00000 0.00003 0.00003 2.27311 D24 0.12164 0.00000 0.00000 0.00003 0.00003 0.12167 D25 -1.95163 0.00000 0.00000 0.00003 0.00003 -1.95159 D26 -0.00427 0.00000 0.00000 0.00000 0.00000 -0.00427 D27 -3.13171 0.00000 0.00000 0.00000 0.00000 -3.13171 D28 -0.00262 0.00000 0.00000 0.00000 0.00000 -0.00262 D29 -3.13488 0.00000 0.00000 0.00000 0.00000 -3.13488 D30 1.17193 -0.00000 0.00000 -0.00000 -0.00000 1.17193 D31 -1.32245 -0.00000 0.00000 -0.00001 -0.00001 -1.32246 D32 -2.62783 -0.00000 0.00000 -0.00001 -0.00001 -2.62784 D33 -3.00211 0.00000 0.00000 -0.00000 -0.00000 -3.00212 D34 0.78669 0.00000 0.00000 -0.00001 -0.00001 0.78668 D35 -0.51869 -0.00000 0.00000 -0.00001 -0.00001 -0.51870 D36 -0.90393 0.00000 0.00000 -0.00000 -0.00000 -0.90393 D37 2.88488 0.00000 0.00000 -0.00001 -0.00001 2.88487 D38 1.57949 0.00000 0.00000 -0.00001 -0.00001 1.57948 D39 -0.03446 -0.00000 0.00000 0.00001 0.00001 -0.03445 D40 -2.58445 -0.00000 0.00000 0.00000 0.00000 -2.58444 D41 2.44868 -0.00000 0.00000 0.00001 0.00001 2.44870 D42 -0.10131 -0.00000 0.00000 0.00001 0.00001 -0.10130 D43 0.07858 0.00000 0.00000 -0.00001 -0.00001 0.07857 D44 2.67211 0.00000 0.00000 -0.00000 -0.00000 2.67211 D45 -2.39380 0.00000 0.00000 -0.00001 -0.00001 -2.39381 D46 0.19973 0.00000 0.00000 -0.00000 -0.00000 0.19973 D47 -2.89633 -0.00000 0.00000 -0.00002 -0.00002 -2.89635 D48 0.26216 -0.00000 0.00000 -0.00002 -0.00002 0.26214 D49 -0.27479 -0.00000 0.00000 -0.00002 -0.00002 -0.27481 D50 2.88369 0.00000 0.00000 -0.00001 -0.00001 2.88368 D51 2.28131 -0.00000 0.00000 -0.00003 -0.00003 2.28129 D52 -0.84339 -0.00000 0.00000 -0.00002 -0.00002 -0.84341 D53 0.05889 0.00000 0.00000 0.00003 0.00003 0.05892 D54 3.08811 0.00000 0.00000 0.00003 0.00003 3.08814 D55 -2.51433 0.00000 0.00000 0.00002 0.00002 -2.51431 D56 0.51490 0.00000 0.00000 0.00002 0.00002 0.51491 D57 1.21944 0.00000 0.00000 0.00004 0.00004 1.21948 D58 -2.03451 0.00000 0.00000 0.00003 0.00003 -2.03448 D59 -0.22433 0.00000 0.00000 0.00001 0.00001 -0.22432 D60 -2.56578 0.00000 0.00000 0.00001 0.00001 -2.56577 D61 2.28271 -0.00000 0.00000 -0.00000 -0.00000 2.28270 D62 -0.05874 -0.00000 0.00000 -0.00000 -0.00000 -0.05874 D63 3.13203 0.00000 0.00000 0.00001 0.00001 3.13204 D64 -0.20394 -0.00000 0.00000 0.00000 0.00000 -0.20393 D65 -0.02665 0.00000 0.00000 0.00000 0.00000 -0.02665 D66 2.92057 -0.00000 0.00000 0.00000 0.00000 2.92057 D67 -2.83768 -0.00000 0.00000 0.00000 0.00000 -2.83768 D68 0.48450 -0.00000 0.00000 0.00001 0.00001 0.48451 D69 0.49456 0.00000 0.00000 0.00001 0.00001 0.49457 D70 -2.46644 0.00000 0.00000 0.00001 0.00001 -2.46644 D71 -0.25981 -0.00000 0.00000 -0.00000 -0.00000 -0.25982 D72 2.68904 -0.00000 0.00000 -0.00001 -0.00001 2.68903 D73 2.77082 0.00000 0.00000 -0.00001 -0.00001 2.77080 D74 -0.25482 -0.00000 0.00000 -0.00001 -0.00001 -0.25483 D75 -0.06914 0.00000 0.00000 0.00004 0.00004 -0.06910 D76 3.05653 0.00000 0.00000 0.00004 0.00004 3.05657 D77 1.26324 0.00000 0.00000 0.00003 0.00003 1.26327 D78 -1.89428 0.00000 0.00000 0.00003 0.00003 -1.89425 D79 -2.68466 0.00000 0.00000 0.00003 0.00003 -2.68462 D80 0.44101 0.00000 0.00000 0.00003 0.00003 0.44104 D81 0.00826 -0.00000 0.00000 -0.00000 -0.00000 0.00825 D82 3.13970 -0.00000 0.00000 -0.00000 -0.00000 3.13969 D83 -3.12139 0.00000 0.00000 0.00000 0.00000 -3.12139 D84 0.01005 -0.00000 0.00000 0.00000 0.00000 0.01005 D85 -2.95312 0.00000 0.00000 0.00002 0.00002 -2.95311 D86 0.18894 0.00000 0.00000 0.00002 0.00002 0.18895 D87 0.19905 0.00000 0.00000 0.00002 0.00002 0.19906 D88 -2.94208 0.00000 0.00000 0.00002 0.00002 -2.94206 D89 -3.13229 0.00000 0.00000 0.00000 0.00000 -3.13228 D90 0.02182 0.00000 0.00000 0.00000 0.00000 0.02182 D91 0.00884 0.00000 0.00000 0.00000 0.00000 0.00885 D92 -3.12024 0.00000 0.00000 0.00000 0.00000 -3.12023 D93 3.13425 -0.00000 0.00000 -0.00000 -0.00000 3.13425 D94 -0.00632 -0.00000 0.00000 -0.00000 -0.00000 -0.00632 D95 -0.00689 -0.00000 0.00000 -0.00000 -0.00000 -0.00689 D96 3.13573 0.00000 0.00000 -0.00000 -0.00000 3.13573 D97 -0.00478 0.00000 0.00000 -0.00000 -0.00000 -0.00478 D98 -3.14010 0.00000 0.00000 0.00000 0.00000 -3.14010 D99 3.12451 0.00000 0.00000 -0.00000 -0.00000 3.12451 D100 -0.01082 -0.00000 0.00000 -0.00000 -0.00000 -0.01082 D101 -0.00135 -0.00000 0.00000 -0.00000 -0.00000 -0.00135 D102 -3.13954 -0.00000 0.00000 -0.00000 -0.00000 -3.13954 D103 3.13399 -0.00000 0.00000 -0.00000 -0.00000 3.13399 D104 -0.00420 -0.00000 0.00000 -0.00000 -0.00000 -0.00420 D105 0.00328 -0.00000 0.00000 0.00000 0.00000 0.00328 D106 -3.14003 -0.00000 0.00000 -0.00000 -0.00000 -3.14003 D107 3.14146 0.00000 0.00000 0.00000 0.00000 3.14146 D108 -0.00185 -0.00000 0.00000 0.00000 0.00000 -0.00185 D109 0.00090 0.00000 0.00000 0.00000 0.00000 0.00090 D110 3.14146 -0.00000 0.00000 -0.00000 -0.00000 3.14146 D111 -3.13897 0.00000 0.00000 0.00000 0.00000 -3.13897 D112 0.00159 -0.00000 0.00000 0.00000 0.00000 0.00159 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000272 0.000006 NO RMS Displacement 0.000045 0.000004 NO Predicted change in Energy=-3.373668D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.698681 5.255591 7.297044 2 9 0 -1.098364 8.020904 3.889336 3 9 0 3.916388 9.708267 4.006303 4 8 0 3.114786 5.639107 4.848429 5 1 0 3.293409 5.419490 3.912382 6 7 0 5.245584 7.458520 0.932334 7 7 0 4.379138 6.034016 2.446589 8 7 0 4.970316 7.082080 3.068838 9 7 0 2.057558 7.509874 8.469816 10 7 0 -0.507770 9.397722 15.390438 11 6 0 4.568115 6.309413 1.168427 12 6 0 5.475852 7.918175 2.150781 13 6 0 4.955346 7.170352 4.518971 14 6 0 3.553393 6.928322 5.047684 15 6 0 2.441490 8.032678 4.942342 16 6 0 1.081356 7.560701 4.600130 17 6 0 0.135995 8.437702 4.212896 18 6 0 0.376384 9.857418 4.376464 19 6 0 1.664965 10.258640 4.339151 20 6 0 2.680466 9.398546 4.454193 21 6 0 3.101102 7.551015 6.299581 22 6 0 2.320487 6.882246 7.360416 23 6 0 1.044255 5.475794 8.866501 24 6 0 1.333891 6.725475 9.339873 25 6 0 0.939467 7.282816 10.648335 26 6 0 0.403397 6.470795 11.655536 27 6 0 0.027330 7.009774 12.875243 28 6 0 0.189718 8.380500 13.107014 29 6 0 0.730834 9.201256 12.111626 30 6 0 1.101359 8.651354 10.894469 31 6 0 -0.196020 8.943304 14.369933 32 1 0 4.204387 5.657446 0.387736 33 1 0 5.989705 8.831446 2.410296 34 1 0 0.851254 6.506419 4.679767 35 1 0 -0.454215 10.488476 4.687285 36 1 0 3.741249 8.326365 6.707725 37 1 0 0.481683 4.685450 9.341298 38 1 0 0.286179 5.404480 11.497234 39 1 0 -0.385528 6.374032 13.650072 40 1 0 0.857200 10.262469 12.293491 41 1 0 1.520950 9.280576 10.118806 42 1 0 5.341388 8.145035 4.803974 43 1 0 5.601839 6.391953 4.932243 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.204122 0.000000 3 F 5.964354 5.292317 0.000000 4 O 2.854497 4.933908 4.231997 0.000000 5 H 3.745125 5.104465 4.334804 0.977917 0.000000 6 N 7.612026 7.021809 4.034526 4.815221 4.104791 7 N 5.596223 6.002689 4.018328 2.742877 1.924837 8 N 5.649548 6.195441 2.981017 2.948238 2.507547 9 N 2.566316 5.585856 5.311415 4.210932 5.164033 10 N 9.355678 11.598266 12.217534 11.763675 12.728750 11 C 6.848660 6.514717 4.475544 4.012965 3.153748 12 C 6.916675 6.800989 3.013190 4.248068 3.756291 13 C 4.689336 6.145510 2.789851 2.416798 2.489077 14 C 3.361191 4.916742 2.990708 1.376282 1.906063 15 C 3.715992 3.693173 2.420556 2.488238 2.935189 16 C 3.601106 2.338417 3.605839 2.808739 3.154514 17 C 4.698913 1.342406 3.993543 4.136331 4.378262 18 C 5.608482 2.405195 3.562428 5.051311 5.331005 19 C 5.812122 3.584102 2.341496 4.868411 5.123605 20 C 5.119548 4.061590 1.350569 3.804922 4.062283 21 C 2.868918 4.864730 3.252315 2.400297 3.206104 22 C 1.742603 5.003347 4.667265 2.913140 3.869776 23 C 1.714631 5.986700 7.055813 4.523127 5.441063 24 C 2.542987 6.107565 6.634253 4.952257 5.916331 25 C 3.989637 7.098000 7.672123 6.408799 7.374693 26 C 4.706478 8.060520 9.018486 7.374283 8.331497 27 C 6.081683 9.112414 10.053095 8.708665 9.671047 28 C 6.767406 9.314185 9.923406 9.180168 10.146021 29 C 6.299620 8.505601 8.723594 8.433633 9.385955 30 C 4.982918 7.369405 7.515869 7.048555 7.999973 31 C 8.198467 10.559732 11.175951 10.608402 11.573839 32 H 7.360611 6.779846 5.439313 4.591879 3.648237 33 H 7.421586 7.285963 2.759474 4.939704 4.600839 34 H 3.022059 2.592191 4.483350 2.429867 2.781082 35 H 6.231283 2.672183 4.491618 6.023297 6.351360 36 H 3.734840 5.608786 3.039409 3.327279 4.057637 37 H 2.446451 6.583744 8.092470 5.294202 6.157739 38 H 4.433838 8.163500 9.370968 7.229293 8.159267 39 H 6.779070 9.924328 11.073657 9.500591 10.453149 40 H 7.123300 8.915081 8.851173 9.049924 9.981611 41 H 4.918784 6.874146 6.579038 6.601325 7.521256 42 H 5.275756 6.505565 2.260663 3.352522 3.523883 43 H 4.703004 6.973798 3.833542 2.599852 2.704560 6 7 8 9 10 6 N 0.000000 7 N 2.252311 0.000000 8 N 2.186807 1.354668 0.000000 9 N 8.184117 6.621719 6.151238 0.000000 10 N 15.681146 14.238667 13.681866 7.618392 0.000000 11 C 1.354677 1.321080 2.090536 7.813724 15.413237 12 C 1.322467 2.200077 1.340690 7.195946 14.604154 13 C 3.609881 2.432703 1.452894 4.911378 12.369140 14 C 4.481152 2.871818 2.438677 3.779776 11.382598 15 C 4.926739 3.738705 3.287646 3.586614 10.941855 16 C 5.550131 4.224201 4.206893 3.991243 11.060322 17 C 6.150511 5.186696 5.149490 4.761789 11.237149 18 C 6.428518 5.862155 5.524183 5.009275 11.058964 19 C 5.680483 5.366187 4.757055 4.977171 11.295703 20 C 4.769383 4.270365 3.539581 4.481107 11.391502 21 C 5.780545 4.333615 3.761857 2.408442 9.953791 22 C 7.085796 5.394741 5.047690 1.301468 8.877382 23 C 9.194203 7.255917 7.183802 2.306864 7.768659 24 C 9.301903 7.567629 7.257868 1.376944 6.866000 25 C 10.628932 8.981063 8.587015 2.459193 5.390256 26 C 11.807177 10.040020 9.744835 3.736943 4.831834 27 C 13.040882 11.342273 10.981981 4.876444 3.509251 28 C 13.214940 11.691959 11.193972 5.074487 2.595237 29 C 12.181817 10.805299 10.209610 4.228919 3.510462 30 C 10.855486 9.431913 8.869721 2.845389 4.833229 31 C 14.573424 13.098174 12.564630 6.476474 1.159791 32 H 2.150476 2.100290 3.131220 8.565068 16.164009 33 H 2.150119 3.228136 2.129111 7.343440 14.526594 34 H 5.853194 4.201930 4.460174 4.102019 11.176988 35 H 7.467796 6.944367 6.606697 5.430341 10.758722 36 H 6.030863 4.880476 4.037369 2.570299 9.725815 37 H 10.054618 8.034040 8.076845 3.349663 7.731535 38 H 11.850395 9.953030 9.787407 4.090932 5.633239 39 H 13.950856 12.179314 11.880611 5.838994 3.490920 40 H 12.497837 11.280308 10.588996 4.861906 3.493138 41 H 10.078891 8.807515 8.150679 2.478407 5.649737 42 H 3.933202 3.307506 2.068397 4.962395 12.159568 43 H 4.154967 2.793133 2.085036 5.130897 12.479416 11 12 13 14 15 11 C 0.000000 12 C 2.092157 0.000000 13 C 3.480993 2.537418 0.000000 14 C 4.057259 3.614928 1.517758 0.000000 15 C 4.662039 4.124715 2.691156 1.570677 0.000000 16 C 5.049732 5.043679 3.894452 2.590593 1.479809 17 C 5.782914 5.747722 4.992595 3.828016 2.451824 18 C 6.360067 5.892275 5.311076 4.373046 2.813283 19 C 5.837650 4.978915 4.516244 3.893481 2.433462 20 C 4.888989 3.912977 3.184984 2.686306 1.470032 21 C 5.479275 4.794454 2.598788 1.469544 1.584041 22 C 6.612163 6.178169 3.885781 2.621242 2.680525 23 C 8.507224 8.408637 6.088446 4.794682 4.887632 24 C 8.798059 8.382209 6.045987 4.836344 4.719517 25 C 10.197219 9.653544 7.328646 6.190765 5.947834 26 C 11.284962 10.870376 8.493538 7.334542 7.187509 27 C 12.576119 12.063402 9.702495 8.585477 8.354964 28 C 12.883696 12.173578 9.895967 8.853018 8.476635 29 C 11.951615 11.107652 8.922976 7.939291 7.462611 30 C 10.587681 9.804378 7.595628 6.570099 6.132416 31 C 14.279850 13.510318 11.257059 10.248052 9.831845 32 H 1.080203 3.136216 4.463175 4.873812 5.430835 33 H 3.150208 1.079563 2.876742 4.063658 4.431604 34 H 5.116969 5.456714 4.160557 2.759514 2.219743 35 H 7.420965 6.943054 6.348356 5.372662 3.805405 36 H 5.952783 4.892975 2.756999 2.178428 2.211833 37 H 9.280733 9.332512 7.031589 5.735939 5.864776 38 H 11.217760 10.982147 8.579952 7.388739 7.383725 39 H 13.428857 12.998994 10.608302 9.477521 9.304176 40 H 12.375968 11.388689 9.316606 8.419484 7.843554 41 H 9.910717 8.999268 6.899730 5.948126 5.403742 42 H 4.145439 2.666267 1.086399 2.176399 2.905370 43 H 3.904063 3.175178 1.093001 2.120648 3.560883 16 17 18 19 20 16 C 0.000000 17 C 1.346399 0.000000 18 C 2.412866 1.449184 0.000000 19 C 2.772649 2.381072 1.350116 0.000000 20 C 2.440517 2.730526 2.350617 1.335754 0.000000 21 C 2.639622 3.732604 4.054869 3.638270 2.644950 22 C 3.100794 4.135012 4.640599 4.577967 3.861020 23 C 4.748698 5.590516 6.309130 6.614967 6.126469 24 C 4.819392 5.536476 5.946539 6.131891 5.729611 25 C 6.056248 6.587428 6.803089 7.013394 6.773093 26 C 7.171212 7.702799 8.028377 8.334796 8.100377 27 C 8.360142 8.779922 8.969959 9.279108 9.146553 28 C 8.592681 8.894464 8.856559 9.087309 9.061543 29 C 7.696549 7.957813 7.771031 7.899496 7.904194 30 C 6.388163 6.754331 6.668176 6.772977 6.673008 31 C 9.949489 10.175031 10.051501 10.286397 10.334569 32 H 5.578527 6.238068 6.942862 6.575205 5.731861 33 H 5.522867 6.137615 6.035545 4.945779 3.930672 34 H 1.082034 2.111733 3.398042 3.854517 3.429474 35 H 3.307180 2.186107 1.088457 2.159849 3.326936 36 H 3.478969 4.385706 4.370494 3.695238 2.711686 37 H 5.577217 6.363914 7.170072 7.581694 7.136646 38 H 7.269913 7.892057 8.398938 8.757972 8.443316 39 H 9.244532 9.674244 9.935507 10.295045 10.154417 40 H 8.157059 8.315403 7.941950 7.995251 8.094767 41 H 5.797155 6.124402 5.883645 5.863597 5.783273 42 H 4.304750 5.247013 5.269372 4.266083 2.962118 43 H 4.680923 5.880306 6.294737 5.549955 4.219307 21 22 23 24 25 21 C 0.000000 22 C 1.477153 0.000000 23 C 3.889247 2.423874 0.000000 24 C 3.612191 2.217251 1.367359 0.000000 25 C 4.863770 3.588605 2.539929 1.475897 0.000000 26 C 6.093500 4.721502 3.029759 2.508580 1.400429 27 C 7.278759 5.973956 4.411036 3.779784 2.421913 28 C 7.450191 6.309385 5.210518 4.270783 2.795020 29 C 6.490095 5.520762 4.950570 3.765075 2.421810 30 C 5.130566 4.135886 3.768302 2.485931 1.399889 31 C 8.828366 7.727489 6.621908 5.706215 4.230465 32 H 6.304979 7.325809 9.050353 9.461564 10.889511 33 H 5.010995 6.462680 8.797753 8.609922 9.786136 34 H 2.962566 3.079897 4.316037 4.690150 6.019500 35 H 4.885535 5.277262 6.696136 6.245324 6.910335 36 H 1.085143 2.128391 4.478821 3.909786 4.946452 37 H 4.932025 3.482960 1.080076 2.210874 2.943505 38 H 6.288640 4.841019 2.738708 2.738053 2.162304 39 H 8.220194 6.865899 5.072835 4.653786 3.404691 40 H 6.950830 6.156488 5.889949 4.632647 3.404650 41 H 4.480484 3.741653 4.033840 2.677736 2.146991 42 H 2.758366 4.154019 6.488014 6.216877 7.367285 43 H 3.076804 4.111409 6.090099 6.144414 7.430011 26 27 28 29 30 26 C 0.000000 27 C 1.385499 0.000000 28 C 2.408199 1.399635 0.000000 29 C 2.787589 2.425000 1.399015 0.000000 30 C 2.412719 2.787793 2.408279 1.386057 0.000000 31 C 3.720289 2.454083 1.435446 2.454698 3.721193 32 H 11.919412 13.236859 13.612958 12.730820 11.357100 33 H 11.056852 12.181277 12.176329 11.041209 9.793342 34 H 6.990222 8.252153 8.658424 7.906275 6.579196 35 H 8.089115 8.909316 8.703450 7.627721 6.657624 36 H 6.250218 7.318803 7.318962 6.247414 4.960188 37 H 2.923916 4.254137 5.283868 5.303707 4.304038 38 H 1.084356 2.131403 3.384877 3.871783 3.401476 39 H 2.147077 1.083965 2.156788 3.406798 3.871741 40 H 3.871655 3.406926 2.156191 1.084074 2.147689 41 H 3.391951 3.871096 3.392890 2.145205 1.083341 42 H 8.609921 9.730026 9.774233 8.704860 7.438302 43 H 8.498981 9.723585 10.003612 9.119343 7.804317 31 32 33 34 35 31 C 0.000000 32 H 15.022060 0.000000 33 H 13.465089 4.165620 0.000000 34 H 10.046616 5.512331 6.079468 0.000000 35 H 9.808562 7.970417 7.032391 4.190594 0.000000 36 H 8.636673 6.876037 4.876327 3.972012 5.134084 37 H 6.623878 9.745234 9.775806 5.018205 7.497390 38 H 4.583469 11.782924 11.262626 6.929028 8.530568 39 H 2.674934 14.052415 13.153518 9.056132 9.862297 40 H 2.676019 13.196852 11.228000 8.489802 7.721740 41 H 4.597153 10.724814 8.921470 6.142278 5.904382 42 H 11.081863 5.194616 2.573164 4.781400 6.252547 43 H 11.366378 4.810916 3.530125 4.758666 7.315551 36 37 38 39 40 36 H 0.000000 37 H 5.551283 0.000000 38 H 6.588954 2.281071 0.000000 39 H 8.308915 4.708385 2.454777 0.000000 40 H 6.577767 6.321361 4.955820 4.301700 0.000000 41 H 4.180397 4.774911 4.295211 4.955047 2.476678 42 H 2.493510 7.494850 8.824143 10.685853 8.982446 43 H 3.218087 6.969069 8.504731 10.575889 9.574992 41 42 43 41 H 0.000000 42 H 6.643240 0.000000 43 H 7.204043 1.776959 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3249926 0.0642614 0.0618947 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.0090645895 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2862.9749435011 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ 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-94797.chk" B after Tr= 0.000014 -0.000007 0.000006 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36561243. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1082. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 1771 1289. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2854. Iteration 1 A^-1*A deviation from orthogonality is 1.79D-15 for 2372 1971. Error on total polarization charges = 0.00838 SCF Done: E(RwB97XD) = -1754.31092692 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 0.000001679 -0.000000163 0.000000017 2 9 -0.000000207 -0.000002405 -0.000000231 3 9 -0.000001418 0.000001034 -0.000000016 4 8 0.000001270 0.000000493 0.000000370 5 1 0.000001680 0.000000734 0.000000078 6 7 -0.000000002 0.000001831 0.000000299 7 7 0.000001508 0.000001254 0.000000176 8 7 0.000000377 0.000001780 0.000000323 9 7 0.000000132 -0.000000068 0.000000013 10 7 -0.000001526 -0.000001448 -0.000000208 11 6 0.000001216 0.000001379 -0.000000037 12 6 0.000000141 0.000002028 0.000000103 13 6 0.000000517 0.000001776 -0.000000017 14 6 0.000000954 0.000000986 0.000000026 15 6 -0.000000711 -0.000000063 -0.000000128 16 6 0.000000359 -0.000001025 0.000000086 17 6 -0.000000591 -0.000001540 -0.000000012 18 6 -0.000001777 -0.000001664 -0.000000257 19 6 -0.000001459 -0.000000143 -0.000000271 20 6 -0.000000797 0.000000117 0.000000087 21 6 -0.000000263 0.000000586 0.000000076 22 6 0.000000518 0.000000107 0.000000041 23 6 0.000001248 -0.000000723 0.000000117 24 6 0.000000541 -0.000000376 -0.000000036 25 6 0.000000027 -0.000000771 -0.000000011 26 6 0.000000531 -0.000000968 0.000000061 27 6 0.000000171 -0.000001307 -0.000000209 28 6 -0.000000774 -0.000000926 -0.000000008 29 6 -0.000001297 -0.000000786 -0.000000222 30 6 -0.000000901 -0.000000340 -0.000000062 31 6 -0.000001397 -0.000001204 -0.000000232 32 1 0.000001625 0.000001044 0.000000188 33 1 -0.000000670 0.000002477 0.000000085 34 1 0.000000857 -0.000000911 0.000000027 35 1 -0.000002002 -0.000001858 -0.000000332 36 1 -0.000000516 0.000001126 -0.000000029 37 1 0.000001912 -0.000001045 0.000000096 38 1 0.000001303 -0.000001041 0.000000020 39 1 0.000000534 -0.000001425 -0.000000025 40 1 -0.000002055 -0.000000613 -0.000000186 41 1 -0.000001298 -0.000000294 -0.000000095 42 1 -0.000000311 0.000002061 0.000000109 43 1 0.000000870 0.000002297 0.000000228 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002477 RMS 0.000000970 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000445 RMS 0.000000083 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= 6.09D-11 DEPred=-3.37D-11 R=-1.81D+00 Trust test=-1.81D+00 RLast= 1.52D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 0 -1 -1 0 0 0 0 -1 0 -1 -1 -1 0 -1 -1 0 ITU= -1 -1 -1 -1 -1 0 -1 -1 0 -1 0 0 0 -1 0 -1 0 0 -1 -1 ITU= 0 0 0 -1 0 -1 0 -1 -1 0 0 0 -1 -1 0 -1 0 0 0 -1 ITU= -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 ITU= 0 0 -1 0 0 0 -1 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 Eigenvalues --- 0.00221 0.00268 0.00364 0.00982 0.01164 Eigenvalues --- 0.01276 0.01558 0.01590 0.01688 0.01818 Eigenvalues --- 0.01867 0.01975 0.01990 0.02057 0.02102 Eigenvalues --- 0.02117 0.02144 0.02158 0.02165 0.02198 Eigenvalues --- 0.02212 0.02226 0.02257 0.02274 0.02391 Eigenvalues --- 0.02466 0.02530 0.02553 0.02601 0.02808 Eigenvalues --- 0.03241 0.03550 0.05079 0.05411 0.05500 Eigenvalues --- 0.05827 0.06322 0.06630 0.07126 0.07309 Eigenvalues --- 0.07927 0.08263 0.09242 0.10426 0.12347 Eigenvalues --- 0.13162 0.15153 0.15855 0.15914 0.15969 Eigenvalues --- 0.15994 0.16002 0.16010 0.16038 0.16131 Eigenvalues --- 0.16734 0.17801 0.19288 0.20636 0.20838 Eigenvalues --- 0.22017 0.22683 0.22863 0.22987 0.23846 Eigenvalues --- 0.24036 0.24290 0.24661 0.24779 0.25018 Eigenvalues --- 0.25125 0.25535 0.25858 0.26033 0.28261 Eigenvalues --- 0.29539 0.30095 0.30459 0.30980 0.32474 Eigenvalues --- 0.33237 0.34041 0.34414 0.34843 0.35014 Eigenvalues --- 0.35158 0.35204 0.35291 0.35391 0.35418 Eigenvalues --- 0.35447 0.35474 0.35625 0.35705 0.35792 Eigenvalues --- 0.36005 0.36223 0.36906 0.40672 0.42211 Eigenvalues --- 0.42425 0.42616 0.44231 0.45842 0.46643 Eigenvalues --- 0.46832 0.47933 0.48364 0.49100 0.50498 Eigenvalues --- 0.51287 0.51421 0.52036 0.52742 0.53523 Eigenvalues --- 0.55032 0.56215 0.56862 0.58200 0.61259 Eigenvalues --- 0.64732 0.68179 1.28582 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 242 241 240 239 238 237 236 235 234 233 RFO step: Lambda=-1.37101657D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.40900 0.59100 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002953 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29304 -0.00000 -0.00000 -0.00000 -0.00000 3.29304 R2 3.24018 0.00000 0.00000 -0.00000 0.00000 3.24018 R3 2.53678 0.00000 0.00000 0.00000 0.00000 2.53678 R4 2.55221 -0.00000 0.00000 -0.00000 0.00000 2.55221 R5 1.84800 0.00000 0.00000 -0.00000 0.00000 1.84800 R6 2.60080 -0.00000 -0.00000 0.00000 -0.00000 2.60080 R7 2.55997 -0.00000 -0.00000 -0.00000 -0.00000 2.55997 R8 2.49910 -0.00000 -0.00000 -0.00000 -0.00000 2.49910 R9 2.55995 0.00000 0.00000 0.00000 0.00000 2.55995 R10 2.49648 0.00000 0.00000 -0.00000 0.00000 2.49648 R11 2.53354 0.00000 0.00000 0.00000 0.00000 2.53354 R12 2.74557 -0.00000 -0.00000 0.00000 -0.00000 2.74557 R13 2.45942 -0.00000 0.00000 0.00000 0.00000 2.45942 R14 2.60205 0.00000 -0.00000 -0.00000 -0.00000 2.60205 R15 2.19169 -0.00000 -0.00000 0.00000 -0.00000 2.19169 R16 2.04129 0.00000 0.00000 -0.00000 0.00000 2.04129 R17 2.04008 0.00000 -0.00000 -0.00000 -0.00000 2.04008 R18 2.86815 0.00000 0.00000 -0.00000 0.00000 2.86815 R19 2.05300 -0.00000 -0.00000 0.00000 -0.00000 2.05300 R20 2.06547 -0.00000 -0.00000 -0.00000 -0.00000 2.06547 R21 2.96815 -0.00000 0.00000 -0.00000 0.00000 2.96815 R22 2.77704 0.00000 -0.00000 0.00000 -0.00000 2.77704 R23 2.79643 -0.00000 -0.00000 0.00000 -0.00000 2.79643 R24 2.77796 0.00000 -0.00000 0.00000 -0.00000 2.77796 R25 2.99340 0.00000 -0.00000 0.00000 0.00000 2.99340 R26 2.54432 0.00000 0.00000 -0.00000 0.00000 2.54433 R27 2.04475 -0.00000 -0.00000 -0.00000 -0.00000 2.04475 R28 2.73856 -0.00000 -0.00000 0.00000 -0.00000 2.73856 R29 2.55135 0.00000 0.00000 -0.00000 0.00000 2.55135 R30 2.05688 0.00000 0.00000 -0.00000 0.00000 2.05688 R31 2.52421 0.00000 0.00000 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-0.00000 -0.00000 0.02182 D91 0.00885 0.00000 -0.00000 -0.00000 -0.00000 0.00885 D92 -3.12023 -0.00000 -0.00000 -0.00000 -0.00000 -3.12024 D93 3.13425 0.00000 0.00000 -0.00000 0.00000 3.13425 D94 -0.00632 0.00000 0.00000 0.00000 0.00000 -0.00632 D95 -0.00689 0.00000 0.00000 0.00000 0.00000 -0.00689 D96 3.13573 -0.00000 0.00000 0.00000 0.00000 3.13573 D97 -0.00478 -0.00000 0.00000 0.00000 0.00000 -0.00478 D98 -3.14010 -0.00000 -0.00000 -0.00000 -0.00000 -3.14010 D99 3.12451 -0.00000 0.00000 0.00000 0.00000 3.12451 D100 -0.01082 0.00000 0.00000 0.00000 0.00000 -0.01082 D101 -0.00135 0.00000 0.00000 -0.00000 0.00000 -0.00135 D102 -3.13954 0.00000 0.00000 -0.00000 0.00000 -3.13954 D103 3.13399 0.00000 0.00000 0.00000 0.00000 3.13399 D104 -0.00420 0.00000 0.00000 -0.00000 0.00000 -0.00420 D105 0.00328 0.00000 -0.00000 0.00000 -0.00000 0.00328 D106 -3.14003 0.00000 0.00000 -0.00000 0.00000 -3.14003 D107 3.14146 -0.00000 -0.00000 0.00000 -0.00000 3.14146 D108 -0.00185 0.00000 -0.00000 0.00000 0.00000 -0.00185 D109 0.00090 -0.00000 -0.00000 -0.00000 -0.00000 0.00090 D110 3.14146 0.00000 0.00000 -0.00000 -0.00000 3.14146 D111 -3.13897 -0.00000 -0.00000 0.00000 -0.00000 -3.13897 D112 0.00159 0.00000 -0.00000 -0.00000 -0.00000 0.00159 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 0.000030 0.000004 NO Predicted change in Energy=-4.538104D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.698646 5.255608 7.297034 2 9 0 -1.098356 8.020874 3.889271 3 9 0 3.916386 9.708274 4.006321 4 8 0 3.114790 5.639112 4.848439 5 1 0 3.293422 5.419490 3.912395 6 7 0 5.245580 7.458527 0.932348 7 7 0 4.379159 6.034011 2.446605 8 7 0 4.970322 7.082086 3.068852 9 7 0 2.057551 7.509879 8.469820 10 7 0 -0.507721 9.397705 15.390469 11 6 0 4.568130 6.309409 1.168442 12 6 0 5.475844 7.918187 2.150793 13 6 0 4.955345 7.170362 4.518984 14 6 0 3.553390 6.928329 5.047691 15 6 0 2.441480 8.032679 4.942334 16 6 0 1.081354 7.560691 4.600107 17 6 0 0.135995 8.437684 4.212848 18 6 0 0.376372 9.857402 4.376405 19 6 0 1.664952 10.258634 4.339113 20 6 0 2.680455 9.398545 4.454183 21 6 0 3.101085 7.551026 6.299581 22 6 0 2.320469 6.882256 7.360414 23 6 0 1.044227 5.475808 8.866494 24 6 0 1.333879 6.725482 9.339874 25 6 0 0.939466 7.282818 10.648342 26 6 0 0.403379 6.470798 11.655534 27 6 0 0.027323 7.009772 12.875246 28 6 0 0.189741 8.380492 13.107033 29 6 0 0.730876 9.201247 12.111654 30 6 0 1.101389 8.651350 10.894491 31 6 0 -0.195984 8.943290 14.369958 32 1 0 4.204412 5.657435 0.387753 33 1 0 5.989683 8.831466 2.410305 34 1 0 0.851257 6.506410 4.679750 35 1 0 -0.454237 10.488458 4.687201 36 1 0 3.741223 8.326382 6.707725 37 1 0 0.481648 4.685466 9.341288 38 1 0 0.286136 5.404488 11.497220 39 1 0 -0.385549 6.374031 13.650069 40 1 0 0.857266 10.262455 12.293530 41 1 0 1.520993 9.280571 10.118835 42 1 0 5.341383 8.145046 4.803987 43 1 0 5.601838 6.391965 4.932261 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.204111 0.000000 3 F 5.964343 5.292321 0.000000 4 O 2.854497 4.933903 4.231997 0.000000 5 H 3.745123 5.104454 4.334809 0.977917 0.000000 6 N 7.612018 7.021763 4.034530 4.815217 4.104787 7 N 5.596224 6.002673 4.018343 2.742879 1.924838 8 N 5.649549 6.195423 2.981022 2.948237 2.507545 9 N 2.566316 5.585902 5.311405 4.210929 5.164032 10 N 9.355678 11.598365 12.217528 11.763673 12.728749 11 C 6.848655 6.514683 4.475557 4.012963 3.153746 12 C 6.916671 6.800952 3.013188 4.248065 3.756287 13 C 4.689342 6.145504 2.789849 2.416798 2.489075 14 C 3.361192 4.916740 2.990704 1.376282 1.906063 15 C 3.715984 3.693172 2.420555 2.488237 2.935189 16 C 3.601093 2.338417 3.605842 2.808736 3.154510 17 C 4.698903 1.342406 3.993546 4.136327 4.378255 18 C 5.608475 2.405194 3.562429 5.051309 5.330999 19 C 5.812116 3.584103 2.341496 4.868411 5.123604 20 C 5.119539 4.061591 1.350569 3.804921 4.062283 21 C 2.868918 4.864736 3.252303 2.400295 3.206103 22 C 1.742603 5.003365 4.667255 2.913138 3.869775 23 C 1.714631 5.986717 7.055802 4.523126 5.441062 24 C 2.542987 6.107609 6.634243 4.952255 5.916330 25 C 3.989637 7.098063 7.672114 6.408797 7.374692 26 C 4.706477 8.060570 9.018477 7.374279 8.331495 27 C 6.081683 9.112477 10.053087 8.708662 9.671045 28 C 6.767406 9.314272 9.923399 9.180166 10.146021 29 C 6.299620 8.505702 8.723587 8.433632 9.385957 30 C 4.982918 7.369497 7.515862 7.048553 7.999975 31 C 8.198468 10.559826 11.175945 10.608399 11.573839 32 H 7.360604 6.779810 5.439328 4.591877 3.648236 33 H 7.421581 7.285924 2.759459 4.939700 4.600834 34 H 3.022043 2.592191 4.483353 2.429865 2.781079 35 H 6.231280 2.672181 4.491618 6.023297 6.351355 36 H 3.734843 5.608792 3.039389 3.327279 4.057637 37 H 2.446451 6.583757 8.092459 5.294201 6.157738 38 H 4.433838 8.163528 9.370958 7.229289 8.159263 39 H 6.779070 9.924382 11.073648 9.500587 10.453146 40 H 7.123301 8.915196 8.851168 9.049923 9.981613 41 H 4.918785 6.874249 6.579032 6.601324 7.521260 42 H 5.275762 6.505565 2.260657 3.352522 3.523881 43 H 4.703016 6.973792 3.833538 2.599850 2.704555 6 7 8 9 10 6 N 0.000000 7 N 2.252311 0.000000 8 N 2.186807 1.354668 0.000000 9 N 8.184110 6.621719 6.151235 0.000000 10 N 15.681140 14.238667 13.681860 7.618391 0.000000 11 C 1.354677 1.321081 2.090537 7.813722 15.413237 12 C 1.322467 2.200077 1.340690 7.195939 14.604144 13 C 3.609881 2.432702 1.452894 4.911373 12.369128 14 C 4.481146 2.871820 2.438676 3.779775 11.382596 15 C 4.926725 3.738708 3.287644 3.586625 10.941874 16 C 5.550105 4.224196 4.206884 3.991268 11.060366 17 C 6.150471 5.186685 5.149475 4.761828 11.237225 18 C 6.428477 5.862145 5.524169 5.009319 11.059049 19 C 5.680453 5.366185 4.757046 4.977201 11.295759 20 C 4.769367 4.270370 3.539579 4.481117 11.391524 21 C 5.780537 4.333616 3.761856 2.408442 9.953791 22 C 7.085789 5.394742 5.047688 1.301468 8.877382 23 C 9.194195 7.255918 7.183802 2.306864 7.768659 24 C 9.301896 7.567630 7.257865 1.376944 6.866000 25 C 10.628925 8.981063 8.587011 2.459193 5.390256 26 C 11.807170 10.040019 9.744832 3.736944 4.831834 27 C 13.040875 11.342273 10.981978 4.876445 3.509251 28 C 13.214934 11.691959 11.193966 5.074487 2.595237 29 C 12.181811 10.805301 10.209604 4.228918 3.510462 30 C 10.855480 9.431915 8.869716 2.845388 4.833229 31 C 14.573418 13.098174 12.564624 6.476474 1.159791 32 H 2.150476 2.100290 3.131220 8.565067 16.164013 33 H 2.150119 3.228136 2.129111 7.343430 14.526580 34 H 5.853173 4.201927 4.460167 4.102039 11.177026 35 H 7.467752 6.944356 6.606683 5.430397 10.758836 36 H 6.030858 4.880478 4.037369 2.570293 9.725806 37 H 10.054610 8.034041 8.076845 3.349663 7.731535 38 H 11.850388 9.953028 9.787406 4.090934 5.633239 39 H 13.950849 12.179312 11.880608 5.838995 3.490920 40 H 12.497831 11.280311 10.588988 4.861905 3.493138 41 H 10.078886 8.807518 8.150673 2.478405 5.649737 42 H 3.933202 3.307506 2.068397 4.962391 12.159555 43 H 4.154971 2.793127 2.085036 5.130889 12.479394 11 12 13 14 15 11 C 0.000000 12 C 2.092157 0.000000 13 C 3.480992 2.537418 0.000000 14 C 4.057257 3.614922 1.517758 0.000000 15 C 4.662033 4.124702 2.691158 1.570679 0.000000 16 C 5.049716 5.043657 3.894450 2.590593 1.479809 17 C 5.782887 5.747689 4.992591 3.828016 2.451824 18 C 6.360040 5.892241 5.311074 4.373046 2.813283 19 C 5.837634 4.978888 4.516244 3.893483 2.433464 20 C 4.888985 3.912961 3.184985 2.686305 1.470031 21 C 5.479272 4.794447 2.598790 1.469544 1.584041 22 C 6.612159 6.178162 3.885782 2.621241 2.680528 23 C 8.507220 8.408631 6.088448 4.794682 4.887631 24 C 8.798056 8.382202 6.045984 4.836343 4.719524 25 C 10.197217 9.653536 7.328640 6.190764 5.947846 26 C 11.284959 10.870370 8.493535 7.334541 7.187516 27 C 12.576116 12.063395 9.702490 8.585476 8.354974 28 C 12.883696 12.173569 9.895957 8.853016 8.476651 29 C 11.951616 11.107642 8.922963 7.939289 7.462632 30 C 10.587682 9.804368 7.595616 6.570097 6.132436 31 C 14.279850 13.510309 11.257048 10.248050 9.831862 32 H 1.080203 3.136216 4.463174 4.873811 5.430831 33 H 3.150208 1.079563 2.876743 4.063651 4.431588 34 H 5.116956 5.456697 4.160555 2.759515 2.219743 35 H 7.420936 6.943019 6.348357 5.372667 3.805407 36 H 5.952781 4.892970 2.757002 2.178427 2.211831 37 H 9.280729 9.332507 7.031592 5.735940 5.864774 38 H 11.217754 10.982142 8.579954 7.388739 7.383728 39 H 13.428854 12.998988 10.608298 9.477520 9.304185 40 H 12.375971 11.388677 9.316591 8.419481 7.843579 41 H 9.910720 8.999257 6.899716 5.948124 5.403767 42 H 4.145440 2.666268 1.086398 2.176399 2.905375 43 H 3.904062 3.175184 1.093001 2.120648 3.560885 16 17 18 19 20 16 C 0.000000 17 C 1.346399 0.000000 18 C 2.412866 1.449183 0.000000 19 C 2.772652 2.381073 1.350116 0.000000 20 C 2.440517 2.730526 2.350616 1.335754 0.000000 21 C 2.639624 3.732609 4.054878 3.638276 2.644948 22 C 3.100803 4.135028 4.640616 4.577979 3.861021 23 C 4.748703 5.590529 6.309144 6.614976 6.126467 24 C 4.819413 5.536511 5.946577 6.131915 5.729617 25 C 6.056278 6.587478 6.803144 7.013429 6.773106 26 C 7.171233 7.702838 8.028421 8.334824 8.100385 27 C 8.360170 8.779971 8.970014 9.279144 9.146566 28 C 8.592720 8.894531 8.856634 9.087359 9.061562 29 C 7.696597 7.957892 7.771119 7.899555 7.904217 30 C 6.388209 6.754405 6.668257 6.773031 6.673029 31 C 9.949531 10.175103 10.051582 10.286450 10.334590 32 H 5.578512 6.238041 6.942835 6.575191 5.731859 33 H 5.522842 6.137580 6.035507 4.945746 3.930649 34 H 1.082034 2.111733 3.398041 3.854519 3.429475 35 H 3.307181 2.186106 1.088457 2.159849 3.326936 36 H 3.478971 4.385712 4.370503 3.695243 2.711681 37 H 5.577219 6.363923 7.170082 7.581699 7.136643 38 H 7.269922 7.892078 8.398965 8.757989 8.443319 39 H 9.244554 9.674286 9.935555 10.295076 10.154427 40 H 8.157114 8.315494 7.942053 7.995319 8.094796 41 H 5.797209 6.124488 5.883740 5.863661 5.783299 42 H 4.304751 5.247014 5.269376 4.266088 2.962121 43 H 4.680920 5.880302 6.294737 5.549957 4.219308 21 22 23 24 25 21 C 0.000000 22 C 1.477153 0.000000 23 C 3.889247 2.423875 0.000000 24 C 3.612191 2.217251 1.367359 0.000000 25 C 4.863770 3.588606 2.539929 1.475897 0.000000 26 C 6.093500 4.721503 3.029758 2.508580 1.400429 27 C 7.278760 5.973956 4.411035 3.779784 2.421913 28 C 7.450190 6.309385 5.210518 4.270784 2.795020 29 C 6.490094 5.520761 4.950570 3.765075 2.421810 30 C 5.130565 4.135885 3.768303 2.485931 1.399889 31 C 8.828366 7.727490 6.621908 5.706215 4.230465 32 H 6.304977 7.325806 9.050349 9.461563 10.889511 33 H 5.010987 6.462672 8.797747 8.609913 9.786126 34 H 2.962567 3.079904 4.316040 4.690168 6.019525 35 H 4.885549 5.277287 6.696159 6.245375 6.910409 36 H 1.085143 2.128390 4.478822 3.909782 4.946447 37 H 4.932024 3.482960 1.080076 2.210874 2.943506 38 H 6.288642 4.841020 2.738705 2.738053 2.162304 39 H 8.220195 6.865900 5.072834 4.653786 3.404691 40 H 6.950827 6.156488 5.889951 4.632647 3.404650 41 H 4.480482 3.741652 4.033842 2.677736 2.146991 42 H 2.758369 4.154020 6.488016 6.216874 7.367279 43 H 3.076808 4.111410 6.090102 6.144409 7.430001 26 27 28 29 30 26 C 0.000000 27 C 1.385499 0.000000 28 C 2.408199 1.399635 0.000000 29 C 2.787589 2.425000 1.399015 0.000000 30 C 2.412719 2.787793 2.408279 1.386057 0.000000 31 C 3.720289 2.454083 1.435446 2.454698 3.721193 32 H 11.919409 13.236857 13.612961 12.730826 11.357105 33 H 11.056844 12.181268 12.176316 11.041194 9.793327 34 H 6.990238 8.252175 8.658457 7.906316 6.579235 35 H 8.089176 8.909391 8.703551 7.627838 6.657731 36 H 6.250217 7.318800 7.318954 6.247402 4.960175 37 H 2.923914 4.254136 5.283868 5.303709 4.304040 38 H 1.084356 2.131403 3.384877 3.871783 3.401476 39 H 2.147077 1.083965 2.156788 3.406798 3.871741 40 H 3.871655 3.406926 2.156191 1.084074 2.147689 41 H 3.391951 3.871096 3.392890 2.145205 1.083341 42 H 8.609918 9.730021 9.774222 8.704846 7.438288 43 H 8.498976 9.723575 10.003595 9.119321 7.804296 31 32 33 34 35 31 C 0.000000 32 H 15.022063 0.000000 33 H 13.465075 4.165620 0.000000 34 H 10.046652 5.512318 6.079448 0.000000 35 H 9.808670 7.970386 7.032352 4.190594 0.000000 36 H 8.636665 6.876036 4.876320 3.972013 5.134099 37 H 6.623879 9.745229 9.775801 5.018205 7.497408 38 H 4.583469 11.782917 11.262622 6.929032 8.530608 39 H 2.674934 14.052412 13.153511 9.056148 9.862364 40 H 2.676019 13.196861 11.227981 8.489850 7.721876 41 H 4.597153 10.724822 8.921452 6.142325 5.904505 42 H 11.081851 5.194617 2.573165 4.781402 6.252554 43 H 11.366358 4.810914 3.530135 4.758663 7.315555 36 37 38 39 40 36 H 0.000000 37 H 5.551284 0.000000 38 H 6.588957 2.281066 0.000000 39 H 8.308915 4.708383 2.454777 0.000000 40 H 6.577751 6.321363 4.955819 4.301701 0.000000 41 H 4.180379 4.774914 4.295211 4.955047 2.476677 42 H 2.493514 7.494853 8.824146 10.685851 8.982427 43 H 3.218094 6.969074 8.504733 10.575882 9.574964 41 42 43 41 H 0.000000 42 H 6.643222 0.000000 43 H 7.204018 1.776959 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3249918 0.0642612 0.0618947 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.0085411888 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2862.9744201133 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ 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-94797.chk" B after Tr= -0.000008 0.000003 -0.000003 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36561243. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1314. Iteration 1 A*A^-1 deviation from orthogonality is 3.16D-15 for 1226 241. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3025. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 3161 489. Error on total polarization charges = 0.00838 SCF Done: E(RwB97XD) = -1754.31092692 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 0.000001657 -0.000000273 0.000000115 2 9 -0.000000205 -0.000002443 -0.000000180 3 9 -0.000001450 0.000001051 0.000000011 4 8 0.000001433 0.000000551 0.000000171 5 1 0.000001632 0.000000636 0.000000164 6 7 0.000000301 0.000001856 0.000000124 7 7 0.000001363 0.000001334 0.000000195 8 7 0.000000496 0.000001755 0.000000103 9 7 -0.000000014 0.000000000 -0.000000034 10 7 -0.000001626 -0.000001412 -0.000000234 11 6 0.000001119 0.000001339 0.000000160 12 6 -0.000000008 0.000002012 0.000000200 13 6 0.000000372 0.000001811 0.000000122 14 6 0.000000584 0.000000917 0.000000105 15 6 -0.000000261 0.000000125 -0.000000019 16 6 0.000000156 -0.000000886 -0.000000034 17 6 -0.000000463 -0.000001586 -0.000000118 18 6 -0.000001493 -0.000001380 -0.000000226 19 6 -0.000001646 -0.000000517 -0.000000160 20 6 -0.000001103 0.000000232 -0.000000108 21 6 0.000000016 0.000000620 0.000000036 22 6 0.000000480 0.000000133 0.000000028 23 6 0.000001366 -0.000000681 0.000000073 24 6 0.000000498 -0.000000449 0.000000032 25 6 0.000000058 -0.000000649 -0.000000037 26 6 0.000000572 -0.000000969 -0.000000003 27 6 0.000000155 -0.000001202 -0.000000077 28 6 -0.000000821 -0.000001054 -0.000000138 29 6 -0.000001335 -0.000000717 -0.000000190 30 6 -0.000000906 -0.000000512 -0.000000101 31 6 -0.000001262 -0.000001215 -0.000000103 32 1 0.000001617 0.000001066 0.000000176 33 1 -0.000000668 0.000002425 0.000000087 34 1 0.000000843 -0.000001029 0.000000005 35 1 -0.000001953 -0.000001922 -0.000000257 36 1 -0.000000516 0.000001072 0.000000017 37 1 0.000001917 -0.000001047 0.000000091 38 1 0.000001338 -0.000001068 0.000000040 39 1 0.000000567 -0.000001417 -0.000000036 40 1 -0.000002103 -0.000000607 -0.000000200 41 1 -0.000001323 -0.000000276 -0.000000116 42 1 -0.000000299 0.000002083 0.000000102 43 1 0.000000914 0.000002294 0.000000211 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002443 RMS 0.000000964 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000107 RMS 0.000000020 Search for a local minimum. Step number 243 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 243 DE= -2.46D-11 DEPred=-4.54D-11 R= 5.41D-01 Trust test= 5.41D-01 RLast= 8.94D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 0 -1 -1 0 0 0 0 -1 0 -1 -1 -1 0 -1 -1 ITU= 0 -1 -1 -1 -1 -1 0 -1 -1 0 -1 0 0 0 -1 0 -1 0 0 -1 ITU= -1 0 0 0 -1 0 -1 0 -1 -1 0 0 0 -1 -1 0 -1 0 0 0 ITU= -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 ITU= -1 0 0 -1 0 0 0 -1 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 0 Eigenvalues --- 0.00221 0.00268 0.00364 0.00982 0.01164 Eigenvalues --- 0.01276 0.01558 0.01590 0.01688 0.01818 Eigenvalues --- 0.01867 0.01975 0.01990 0.02057 0.02102 Eigenvalues --- 0.02117 0.02144 0.02158 0.02165 0.02198 Eigenvalues --- 0.02212 0.02226 0.02257 0.02274 0.02391 Eigenvalues --- 0.02466 0.02530 0.02553 0.02601 0.02808 Eigenvalues --- 0.03241 0.03550 0.05079 0.05411 0.05500 Eigenvalues --- 0.05827 0.06322 0.06630 0.07126 0.07309 Eigenvalues --- 0.07927 0.08263 0.09242 0.10426 0.12347 Eigenvalues --- 0.13162 0.15153 0.15855 0.15914 0.15969 Eigenvalues --- 0.15994 0.16002 0.16010 0.16038 0.16131 Eigenvalues --- 0.16734 0.17801 0.19288 0.20636 0.20838 Eigenvalues --- 0.22017 0.22683 0.22863 0.22987 0.23846 Eigenvalues --- 0.24036 0.24290 0.24661 0.24779 0.25018 Eigenvalues --- 0.25125 0.25535 0.25858 0.26033 0.28261 Eigenvalues --- 0.29539 0.30095 0.30459 0.30981 0.32474 Eigenvalues --- 0.33237 0.34041 0.34414 0.34843 0.35014 Eigenvalues --- 0.35158 0.35204 0.35291 0.35391 0.35418 Eigenvalues --- 0.35447 0.35474 0.35625 0.35705 0.35792 Eigenvalues --- 0.36005 0.36223 0.36906 0.40672 0.42211 Eigenvalues --- 0.42425 0.42616 0.44231 0.45842 0.46643 Eigenvalues --- 0.46832 0.47933 0.48364 0.49100 0.50498 Eigenvalues --- 0.51287 0.51421 0.52036 0.52742 0.53523 Eigenvalues --- 0.55032 0.56215 0.56862 0.58200 0.61259 Eigenvalues --- 0.64732 0.68179 1.28582 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 243 242 241 240 239 238 237 236 235 234 RFO step: Lambda=-5.36917770D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.21486836D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000699 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29304 -0.00000 0.00000 -0.00000 -0.00000 3.29304 R2 3.24018 0.00000 0.00000 0.00000 0.00000 3.24018 R3 2.53678 0.00000 0.00000 0.00000 0.00000 2.53678 R4 2.55221 -0.00000 0.00000 0.00000 0.00000 2.55221 R5 1.84800 -0.00000 0.00000 0.00000 0.00000 1.84800 R6 2.60080 -0.00000 0.00000 -0.00000 -0.00000 2.60080 R7 2.55997 0.00000 0.00000 -0.00000 -0.00000 2.55997 R8 2.49910 0.00000 0.00000 0.00000 0.00000 2.49910 R9 2.55995 -0.00000 0.00000 -0.00000 -0.00000 2.55995 R10 2.49648 0.00000 0.00000 0.00000 0.00000 2.49648 R11 2.53354 -0.00000 0.00000 -0.00000 -0.00000 2.53354 R12 2.74557 -0.00000 0.00000 -0.00000 -0.00000 2.74557 R13 2.45942 -0.00000 0.00000 -0.00000 -0.00000 2.45942 R14 2.60205 0.00000 0.00000 0.00000 0.00000 2.60205 R15 2.19169 -0.00000 0.00000 -0.00000 -0.00000 2.19169 R16 2.04129 0.00000 0.00000 0.00000 0.00000 2.04129 R17 2.04008 0.00000 0.00000 0.00000 0.00000 2.04008 R18 2.86815 -0.00000 0.00000 0.00000 0.00000 2.86815 R19 2.05300 -0.00000 0.00000 -0.00000 -0.00000 2.05300 R20 2.06547 -0.00000 0.00000 0.00000 0.00000 2.06547 R21 2.96815 -0.00000 0.00000 0.00000 0.00000 2.96815 R22 2.77704 -0.00000 0.00000 -0.00000 -0.00000 2.77704 R23 2.79643 -0.00000 0.00000 -0.00000 -0.00000 2.79643 R24 2.77796 -0.00000 0.00000 -0.00000 -0.00000 2.77796 R25 2.99340 0.00000 0.00000 -0.00000 -0.00000 2.99340 R26 2.54433 0.00000 0.00000 0.00000 0.00000 2.54433 R27 2.04475 -0.00000 0.00000 0.00000 0.00000 2.04475 R28 2.73856 0.00000 0.00000 -0.00000 -0.00000 2.73856 R29 2.55135 0.00000 0.00000 0.00000 0.00000 2.55135 R30 2.05688 0.00000 0.00000 0.00000 0.00000 2.05689 R31 2.52421 -0.00000 0.00000 0.00000 0.00000 2.52421 R32 2.79141 -0.00000 0.00000 0.00000 0.00000 2.79142 R33 2.05062 -0.00000 0.00000 0.00000 0.00000 2.05062 R34 2.58393 0.00000 0.00000 -0.00000 -0.00000 2.58393 R35 2.04105 0.00000 0.00000 0.00000 0.00000 2.04105 R36 2.78904 -0.00000 0.00000 -0.00000 -0.00000 2.78904 R37 2.64643 0.00000 0.00000 -0.00000 -0.00000 2.64643 R38 2.64541 0.00000 0.00000 -0.00000 -0.00000 2.64541 R39 2.61821 -0.00000 0.00000 -0.00000 -0.00000 2.61821 R40 2.04914 0.00000 0.00000 0.00000 0.00000 2.04914 R41 2.64493 0.00000 0.00000 0.00000 0.00000 2.64493 R42 2.04840 0.00000 0.00000 0.00000 0.00000 2.04840 R43 2.64376 0.00000 0.00000 0.00000 0.00000 2.64376 R44 2.71260 0.00000 0.00000 0.00000 0.00000 2.71260 R45 2.61927 -0.00000 0.00000 -0.00000 -0.00000 2.61927 R46 2.04860 0.00000 0.00000 0.00000 0.00000 2.04860 R47 2.04722 -0.00000 0.00000 0.00000 0.00000 2.04722 A1 1.55382 0.00000 0.00000 0.00000 0.00000 1.55382 A2 1.86579 -0.00000 0.00000 0.00000 0.00000 1.86579 A3 1.79398 -0.00000 0.00000 0.00000 0.00000 1.79398 A4 1.79334 0.00000 0.00000 0.00000 0.00000 1.79334 A5 1.90975 0.00000 0.00000 0.00000 0.00000 1.90975 A6 2.09552 0.00000 0.00000 -0.00000 -0.00000 2.09552 A7 2.27767 -0.00000 0.00000 0.00000 0.00000 2.27767 A8 1.94989 0.00000 0.00000 -0.00000 -0.00000 1.94989 A9 2.00092 -0.00000 0.00000 -0.00000 -0.00000 2.00092 A10 2.15845 0.00000 0.00000 -0.00000 -0.00000 2.15845 A11 2.12382 0.00000 0.00000 0.00000 0.00000 2.12382 A12 1.92676 0.00000 0.00000 -0.00000 -0.00000 1.92676 A13 2.21229 -0.00000 0.00000 -0.00000 -0.00000 2.21229 A14 2.14413 0.00000 0.00000 0.00000 0.00000 2.14413 A15 1.92572 0.00000 0.00000 0.00000 0.00000 1.92572 A16 1.88882 -0.00000 0.00000 0.00000 0.00000 1.88882 A17 1.90501 0.00000 0.00000 -0.00000 -0.00000 1.90501 A18 1.96050 -0.00000 0.00000 0.00000 0.00000 1.96050 A19 1.87661 0.00000 0.00000 -0.00000 -0.00000 1.87661 A20 1.90664 -0.00000 0.00000 -0.00000 -0.00000 1.90664 A21 1.97503 0.00000 0.00000 -0.00000 -0.00000 1.97503 A22 2.00789 0.00000 0.00000 -0.00000 -0.00000 2.00789 A23 2.00664 -0.00000 0.00000 0.00000 0.00000 2.00664 A24 2.11579 -0.00000 0.00000 0.00000 0.00000 2.11579 A25 2.11004 0.00000 0.00000 0.00000 0.00000 2.11004 A26 2.02853 -0.00000 0.00000 -0.00000 -0.00000 2.02853 A27 2.16576 -0.00000 0.00000 -0.00000 -0.00000 2.16575 A28 1.94870 0.00000 0.00000 0.00000 0.00000 1.94870 A29 2.07590 0.00000 0.00000 0.00000 0.00000 2.07590 A30 2.09365 -0.00000 0.00000 0.00000 0.00000 2.09365 A31 2.09916 -0.00000 0.00000 0.00000 0.00000 2.09916 A32 2.08197 0.00000 0.00000 0.00000 0.00000 2.08197 A33 2.10193 -0.00000 0.00000 -0.00000 -0.00000 2.10193 A34 2.10913 0.00000 0.00000 -0.00000 -0.00000 2.10913 A35 2.07591 -0.00000 0.00000 0.00000 0.00000 2.07591 A36 2.08196 -0.00000 0.00000 0.00000 0.00000 2.08196 A37 2.03346 -0.00000 0.00000 0.00000 0.00000 2.03346 A38 2.06421 0.00000 0.00000 -0.00000 -0.00000 2.06421 A39 2.16992 0.00000 0.00000 -0.00000 -0.00000 2.16991 A40 2.13159 -0.00000 0.00000 -0.00000 -0.00000 2.13159 A41 2.06231 -0.00000 0.00000 -0.00000 -0.00000 2.06231 A42 2.11704 -0.00000 0.00000 -0.00000 -0.00000 2.11704 A43 2.09820 0.00000 0.00000 0.00000 0.00000 2.09820 A44 2.19272 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2.10200 A63 2.07341 -0.00000 0.00000 0.00000 0.00000 2.07341 A64 2.08894 -0.00000 0.00000 -0.00000 -0.00000 2.08894 A65 2.09960 0.00000 0.00000 0.00000 0.00000 2.09960 A66 2.09463 0.00000 0.00000 -0.00000 -0.00000 2.09463 A67 2.09625 -0.00000 0.00000 -0.00000 -0.00000 2.09625 A68 2.09265 0.00000 0.00000 -0.00000 -0.00000 2.09265 A69 2.09428 0.00000 0.00000 0.00000 0.00000 2.09428 A70 2.08913 0.00000 0.00000 0.00000 0.00000 2.08913 A71 2.09442 -0.00000 0.00000 -0.00000 -0.00000 2.09442 A72 2.09963 0.00000 0.00000 0.00000 0.00000 2.09963 A73 2.10754 -0.00000 0.00000 -0.00000 -0.00000 2.10754 A74 2.07912 0.00000 0.00000 0.00000 0.00000 2.07912 A75 2.09653 0.00000 0.00000 0.00000 0.00000 2.09653 A76 3.14130 -0.00000 0.00000 -0.00000 -0.00000 3.14130 A77 3.14161 -0.00000 0.00000 -0.00000 -0.00000 3.14161 D1 0.00755 -0.00000 0.00000 0.00000 0.00000 0.00755 D2 3.13403 -0.00000 0.00000 -0.00000 -0.00000 3.13403 D3 -0.00857 0.00000 0.00000 -0.00000 -0.00000 -0.00857 D4 3.12222 0.00000 0.00000 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1.26326 D78 -1.89427 0.00000 0.00000 0.00001 0.00001 -1.89426 D79 -2.68465 0.00000 0.00000 0.00001 0.00001 -2.68464 D80 0.44102 0.00000 0.00000 0.00001 0.00001 0.44103 D81 0.00825 0.00000 0.00000 0.00000 0.00000 0.00825 D82 3.13969 0.00000 0.00000 0.00000 0.00000 3.13969 D83 -3.12139 -0.00000 0.00000 0.00000 0.00000 -3.12139 D84 0.01005 0.00000 0.00000 0.00000 0.00000 0.01005 D85 -2.95312 0.00000 0.00000 0.00000 0.00000 -2.95311 D86 0.18894 0.00000 0.00000 0.00000 0.00000 0.18894 D87 0.19905 0.00000 0.00000 0.00000 0.00000 0.19906 D88 -2.94208 0.00000 0.00000 0.00000 0.00000 -2.94207 D89 -3.13229 -0.00000 0.00000 -0.00000 -0.00000 -3.13229 D90 0.02182 0.00000 0.00000 0.00000 0.00000 0.02182 D91 0.00885 -0.00000 0.00000 0.00000 0.00000 0.00885 D92 -3.12024 0.00000 0.00000 0.00000 0.00000 -3.12023 D93 3.13425 -0.00000 0.00000 0.00000 0.00000 3.13425 D94 -0.00632 0.00000 0.00000 0.00000 0.00000 -0.00632 D95 -0.00689 -0.00000 0.00000 -0.00000 -0.00000 -0.00689 D96 3.13573 0.00000 0.00000 -0.00000 -0.00000 3.13573 D97 -0.00478 0.00000 0.00000 0.00000 0.00000 -0.00478 D98 -3.14010 0.00000 0.00000 0.00000 0.00000 -3.14010 D99 3.12451 -0.00000 0.00000 -0.00000 -0.00000 3.12451 D100 -0.01082 -0.00000 0.00000 -0.00000 -0.00000 -0.01082 D101 -0.00135 -0.00000 0.00000 -0.00000 -0.00000 -0.00135 D102 -3.13954 -0.00000 0.00000 0.00000 0.00000 -3.13954 D103 3.13399 -0.00000 0.00000 -0.00000 -0.00000 3.13399 D104 -0.00420 -0.00000 0.00000 -0.00000 -0.00000 -0.00420 D105 0.00328 -0.00000 0.00000 -0.00000 -0.00000 0.00328 D106 -3.14003 -0.00000 0.00000 -0.00000 -0.00000 -3.14003 D107 3.14146 -0.00000 0.00000 -0.00000 -0.00000 3.14146 D108 -0.00185 -0.00000 0.00000 -0.00000 -0.00000 -0.00185 D109 0.00090 0.00000 0.00000 0.00000 0.00000 0.00090 D110 3.14146 0.00000 0.00000 0.00000 0.00000 3.14146 D111 -3.13897 0.00000 0.00000 0.00000 0.00000 -3.13897 D112 0.00159 0.00000 0.00000 0.00000 0.00000 0.00159 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=-1.480563D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.698655 5.255605 7.297038 2 9 0 -1.098353 8.020882 3.889270 3 9 0 3.916394 9.708273 4.006330 4 8 0 3.114786 5.639112 4.848438 5 1 0 3.293419 5.419490 3.912394 6 7 0 5.245571 7.458528 0.932346 7 7 0 4.379157 6.034008 2.446604 8 7 0 4.970319 7.082083 3.068850 9 7 0 2.057551 7.509879 8.469820 10 7 0 -0.507730 9.397705 15.390466 11 6 0 4.568124 6.309409 1.168441 12 6 0 5.475838 7.918186 2.150792 13 6 0 4.955345 7.170358 4.518983 14 6 0 3.553390 6.928328 5.047692 15 6 0 2.441482 8.032681 4.942337 16 6 0 1.081356 7.560696 4.600111 17 6 0 0.135999 8.437689 4.212848 18 6 0 0.376379 9.857408 4.376401 19 6 0 1.664959 10.258637 4.339112 20 6 0 2.680460 9.398547 4.454186 21 6 0 3.101088 7.551024 6.299582 22 6 0 2.320472 6.882255 7.360416 23 6 0 1.044233 5.475805 8.866497 24 6 0 1.333881 6.725481 9.339875 25 6 0 0.939466 7.282817 10.648343 26 6 0 0.403386 6.470796 11.655537 27 6 0 0.027329 7.009770 12.875249 28 6 0 0.189737 8.380492 13.107031 29 6 0 0.730864 9.201248 12.111650 30 6 0 1.101379 8.651351 10.894487 31 6 0 -0.195990 8.943291 14.369955 32 1 0 4.204405 5.657435 0.387751 33 1 0 5.989676 8.831466 2.410304 34 1 0 0.851256 6.506415 4.679757 35 1 0 -0.454230 10.488466 4.687194 36 1 0 3.741229 8.326378 6.707726 37 1 0 0.481657 4.685462 9.341292 38 1 0 0.286151 5.404484 11.497226 39 1 0 -0.385538 6.374028 13.650073 40 1 0 0.857246 10.262458 12.293523 41 1 0 1.520978 9.280573 10.118829 42 1 0 5.341386 8.145041 4.803986 43 1 0 5.601836 6.391958 4.932258 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.204122 0.000000 3 F 5.964343 5.292322 0.000000 4 O 2.854496 4.933900 4.231997 0.000000 5 H 3.745123 5.104452 4.334811 0.977917 0.000000 6 N 7.612016 7.021753 4.034531 4.815215 4.104785 7 N 5.596224 6.002672 4.018348 2.742879 1.924838 8 N 5.649547 6.195419 2.981024 2.948237 2.507544 9 N 2.566316 5.585901 5.311401 4.210929 5.164032 10 N 9.355678 11.598361 12.217523 11.763673 12.728749 11 C 6.848654 6.514677 4.475561 4.012963 3.153745 12 C 6.916668 6.800944 3.013188 4.248063 3.756285 13 C 4.689339 6.145502 2.789848 2.416798 2.489074 14 C 3.361191 4.916739 2.990703 1.376282 1.906063 15 C 3.715987 3.693172 2.420555 2.488238 2.935191 16 C 3.601099 2.338417 3.605843 2.808735 3.154510 17 C 4.698913 1.342407 3.993547 4.136325 4.378253 18 C 5.608486 2.405194 3.562429 5.051308 5.330998 19 C 5.812125 3.584104 2.341495 4.868411 5.123603 20 C 5.119543 4.061591 1.350569 3.804921 4.062284 21 C 2.868918 4.864738 3.252300 2.400295 3.206103 22 C 1.742603 5.003368 4.667252 2.913137 3.869775 23 C 1.714631 5.986725 7.055800 4.523125 5.441061 24 C 2.542986 6.107612 6.634239 4.952255 5.916329 25 C 3.989637 7.098063 7.672110 6.408796 7.374692 26 C 4.706477 8.060576 9.018473 7.374279 8.331494 27 C 6.081683 9.112481 10.053083 8.708661 9.671044 28 C 6.767406 9.314269 9.923394 9.180165 10.146020 29 C 6.299620 8.505693 8.723582 8.433632 9.385956 30 C 4.982918 7.369489 7.515857 7.048553 7.999974 31 C 8.198468 10.559823 11.175940 10.608399 11.573838 32 H 7.360604 6.779805 5.439334 4.591877 3.648236 33 H 7.421578 7.285914 2.759454 4.939698 4.600833 34 H 3.022047 2.592190 4.483355 2.429864 2.781081 35 H 6.231294 2.672180 4.491618 6.023297 6.351354 36 H 3.734842 5.608794 3.039385 3.327278 4.057636 37 H 2.446451 6.583767 8.092458 5.294200 6.157738 38 H 4.433837 8.163540 9.370954 7.229288 8.159262 39 H 6.779070 9.924389 11.073644 9.500586 10.453146 40 H 7.123301 8.915183 8.851162 9.049923 9.981613 41 H 4.918785 6.874236 6.579027 6.601324 7.521259 42 H 5.275759 6.505564 2.260654 3.352522 3.523881 43 H 4.703011 6.973790 3.833537 2.599850 2.704553 6 7 8 9 10 6 N 0.000000 7 N 2.252311 0.000000 8 N 2.186807 1.354668 0.000000 9 N 8.184108 6.621721 6.151236 0.000000 10 N 15.681139 14.238669 13.681862 7.618392 0.000000 11 C 1.354677 1.321081 2.090537 7.813722 15.413237 12 C 1.322467 2.200077 1.340690 7.195938 14.604144 13 C 3.609881 2.432702 1.452894 4.911374 12.369131 14 C 4.481145 2.871821 2.438676 3.779775 11.382596 15 C 4.926723 3.738712 3.287645 3.586622 10.941871 16 C 5.550101 4.224199 4.206883 3.991264 11.060360 17 C 6.150462 5.186685 5.149471 4.761828 11.237222 18 C 6.428466 5.862144 5.524165 5.009322 11.059050 19 C 5.680444 5.366185 4.757043 4.977203 11.295761 20 C 4.769363 4.270372 3.539578 4.481116 11.391522 21 C 5.780535 4.333618 3.761856 2.408442 9.953791 22 C 7.085787 5.394743 5.047688 1.301468 8.877383 23 C 9.194193 7.255918 7.183800 2.306864 7.768659 24 C 9.301894 7.567631 7.257865 1.376944 6.866000 25 C 10.628923 8.981064 8.587012 2.459193 5.390256 26 C 11.807167 10.040020 9.744832 3.736944 4.831834 27 C 13.040873 11.342273 10.981978 4.876445 3.509251 28 C 13.214932 11.691961 11.193968 5.074488 2.595237 29 C 12.181810 10.805303 10.209606 4.228919 3.510462 30 C 10.855478 9.431917 8.869718 2.845388 4.833229 31 C 14.573416 13.098176 12.564626 6.476474 1.159791 32 H 2.150476 2.100290 3.131220 8.565067 16.164012 33 H 2.150119 3.228136 2.129111 7.343428 14.526580 34 H 5.853172 4.201932 4.460168 4.102032 11.177016 35 H 7.467740 6.944355 6.606680 5.430404 10.758840 36 H 6.030856 4.880479 4.037369 2.570295 9.725809 37 H 10.054608 8.034041 8.076844 3.349663 7.731535 38 H 11.850385 9.953028 9.787404 4.090933 5.633239 39 H 13.950846 12.179313 11.880607 5.838995 3.490920 40 H 12.497830 11.280313 10.588991 4.861906 3.493138 41 H 10.078885 8.807520 8.150676 2.478406 5.649737 42 H 3.933202 3.307506 2.068397 4.962392 12.159559 43 H 4.154972 2.793125 2.085035 5.130892 12.479400 11 12 13 14 15 11 C 0.000000 12 C 2.092158 0.000000 13 C 3.480992 2.537418 0.000000 14 C 4.057257 3.614921 1.517758 0.000000 15 C 4.662035 4.124700 2.691159 1.570680 0.000000 16 C 5.049716 5.043653 3.894450 2.590593 1.479808 17 C 5.782882 5.747681 4.992589 3.828015 2.451824 18 C 6.360034 5.892232 5.311073 4.373047 2.813283 19 C 5.837630 4.978880 4.516244 3.893484 2.433464 20 C 4.888985 3.912957 3.184985 2.686306 1.470031 21 C 5.479272 4.794446 2.598790 1.469544 1.584041 22 C 6.612159 6.178161 3.885782 2.621241 2.680527 23 C 8.507219 8.408629 6.088447 4.794681 4.887632 24 C 8.798056 8.382200 6.045984 4.836343 4.719523 25 C 10.197216 9.653535 7.328641 6.190763 5.947844 26 C 11.284958 10.870368 8.493534 7.334541 7.187515 27 C 12.576115 12.063393 9.702490 8.585476 8.354973 28 C 12.883695 12.173569 9.895960 8.853017 8.476648 29 C 11.951616 11.107642 8.922967 7.939290 7.462627 30 C 10.587681 9.804368 7.595621 6.570098 6.132431 31 C 14.279850 13.510308 11.257051 10.248050 9.831859 32 H 1.080203 3.136216 4.463174 4.873811 5.430833 33 H 3.150208 1.079563 2.876743 4.063649 4.431584 34 H 5.116958 5.456695 4.160555 2.759514 2.219743 35 H 7.420929 6.943010 6.348358 5.372668 3.805408 36 H 5.952781 4.892968 2.757002 2.178427 2.211831 37 H 9.280728 9.332505 7.031590 5.735939 5.864775 38 H 11.217753 10.982139 8.579951 7.388738 7.383728 39 H 13.428853 12.998985 10.608298 9.477519 9.304184 40 H 12.375971 11.388678 9.316597 8.419483 7.843573 41 H 9.910720 8.999257 6.899722 5.948125 5.403761 42 H 4.145440 2.666268 1.086398 2.176399 2.905376 43 H 3.904061 3.175185 1.093001 2.120648 3.560886 16 17 18 19 20 16 C 0.000000 17 C 1.346399 0.000000 18 C 2.412866 1.449183 0.000000 19 C 2.772652 2.381074 1.350117 0.000000 20 C 2.440517 2.730527 2.350616 1.335754 0.000000 21 C 2.639624 3.732611 4.054882 3.638279 2.644949 22 C 3.100803 4.135031 4.640622 4.577984 3.861022 23 C 4.748705 5.590536 6.309154 6.614983 6.126470 24 C 4.819411 5.536514 5.946583 6.131920 5.729617 25 C 6.056274 6.587479 6.803148 7.013433 6.773105 26 C 7.171232 7.702843 8.028430 8.334830 8.100386 27 C 8.360168 8.779974 8.970021 9.279149 9.146565 28 C 8.592715 8.894529 8.856637 9.087361 9.061560 29 C 7.696589 7.957886 7.771118 7.899554 7.904214 30 C 6.388201 6.754399 6.668256 6.773030 6.673026 31 C 9.949525 10.175101 10.051584 10.286452 10.334588 32 H 5.578513 6.238037 6.942830 6.575188 5.731860 33 H 5.522836 6.137570 6.035495 4.945734 3.930642 34 H 1.082034 2.111733 3.398041 3.854520 3.429475 35 H 3.307181 2.186105 1.088457 2.159849 3.326936 36 H 3.478971 4.385714 4.370508 3.695247 2.711682 37 H 5.577222 6.363931 7.170094 7.581708 7.136645 38 H 7.269924 7.892087 8.398977 8.757997 8.443321 39 H 9.244554 9.674291 9.935564 10.295083 10.154427 40 H 8.157104 8.315484 7.942047 7.995316 8.094792 41 H 5.797197 6.124478 5.883733 5.863657 5.783295 42 H 4.304751 5.247013 5.269376 4.266089 2.962122 43 H 4.680920 5.880301 6.294737 5.549957 4.219308 21 22 23 24 25 21 C 0.000000 22 C 1.477153 0.000000 23 C 3.889247 2.423875 0.000000 24 C 3.612191 2.217251 1.367359 0.000000 25 C 4.863770 3.588606 2.539929 1.475897 0.000000 26 C 6.093500 4.721503 3.029758 2.508580 1.400429 27 C 7.278760 5.973956 4.411035 3.779784 2.421913 28 C 7.450191 6.309385 5.210518 4.270784 2.795020 29 C 6.490095 5.520762 4.950570 3.765075 2.421810 30 C 5.130566 4.135886 3.768302 2.485931 1.399889 31 C 8.828366 7.727490 6.621908 5.706215 4.230465 32 H 6.304977 7.325806 9.050349 9.461562 10.889510 33 H 5.010984 6.462669 8.797744 8.609911 9.786124 34 H 2.962565 3.079900 4.316039 4.690162 6.019518 35 H 4.885555 5.277295 6.696173 6.245385 6.910417 36 H 1.085143 2.128390 4.478822 3.909783 4.946448 37 H 4.932025 3.482960 1.080076 2.210874 2.943505 38 H 6.288641 4.841019 2.738706 2.738053 2.162304 39 H 8.220194 6.865899 5.072834 4.653786 3.404691 40 H 6.950829 6.156488 5.889950 4.632647 3.404650 41 H 4.480483 3.741653 4.033842 2.677736 2.146991 42 H 2.758369 4.154020 6.488015 6.216875 7.367281 43 H 3.076809 4.111410 6.090100 6.144410 7.430003 26 27 28 29 30 26 C 0.000000 27 C 1.385499 0.000000 28 C 2.408199 1.399635 0.000000 29 C 2.787589 2.425000 1.399015 0.000000 30 C 2.412719 2.787793 2.408279 1.386057 0.000000 31 C 3.720289 2.454083 1.435446 2.454699 3.721193 32 H 11.919409 13.236857 13.612960 12.730825 11.357104 33 H 11.056842 12.181266 12.176315 11.041194 9.793327 34 H 6.990234 8.252170 8.658448 7.906304 6.579224 35 H 8.089189 8.909403 8.703557 7.627838 6.657732 36 H 6.250217 7.318801 7.318957 6.247406 4.960180 37 H 2.923915 4.254136 5.283868 5.303708 4.304039 38 H 1.084356 2.131403 3.384877 3.871783 3.401476 39 H 2.147077 1.083965 2.156788 3.406798 3.871741 40 H 3.871655 3.406926 2.156191 1.084074 2.147689 41 H 3.391951 3.871096 3.392890 2.145205 1.083341 42 H 8.609918 9.730022 9.774225 8.704851 7.438294 43 H 8.498975 9.723576 10.003600 9.119328 7.804303 31 32 33 34 35 31 C 0.000000 32 H 15.022063 0.000000 33 H 13.465075 4.165620 0.000000 34 H 10.046643 5.512322 6.079445 0.000000 35 H 9.808676 7.970379 7.032340 4.190594 0.000000 36 H 8.636668 6.876036 4.876317 3.972011 5.134106 37 H 6.623879 9.745228 9.775798 5.018205 7.497424 38 H 4.583469 11.782917 11.262618 6.929032 8.530625 39 H 2.674934 14.052411 13.153508 9.056145 9.862379 40 H 2.676019 13.196860 11.227983 8.489837 7.721871 41 H 4.597153 10.724821 8.921453 6.142311 5.904499 42 H 11.081855 5.194617 2.573165 4.781402 6.252556 43 H 11.366364 4.810913 3.530138 4.758663 7.315557 36 37 38 39 40 36 H 0.000000 37 H 5.551284 0.000000 38 H 6.588956 2.281067 0.000000 39 H 8.308914 4.708384 2.454777 0.000000 40 H 6.577757 6.321362 4.955820 4.301701 0.000000 41 H 4.180386 4.774913 4.295211 4.955047 2.476678 42 H 2.493514 7.494851 8.824143 10.685850 8.982434 43 H 3.218094 6.969071 8.504729 10.575882 9.574974 41 42 43 41 H 0.000000 42 H 6.643230 0.000000 43 H 7.204028 1.776959 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3249918 0.0642612 0.0618947 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.0085407077 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2862.9744196330 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ 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-94797.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= 36561243. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 743. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 1807 1314. Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 743. Iteration 1 A^-1*A deviation from orthogonality is 2.26D-15 for 2433 2010. Error on total polarization charges = 0.00838 SCF Done: E(RwB97XD) = -1754.31092692 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 0.000001533 -0.000000292 0.000000066 2 9 -0.000000195 -0.000002433 -0.000000167 3 9 -0.000001376 0.000001060 -0.000000051 4 8 0.000001434 0.000000483 0.000000091 5 1 0.000001637 0.000000642 0.000000199 6 7 0.000000426 0.000001780 0.000000109 7 7 0.000001170 0.000001353 0.000000212 8 7 0.000000586 0.000001664 0.000000158 9 7 0.000000050 -0.000000012 0.000000059 10 7 -0.000001571 -0.000001424 -0.000000224 11 6 0.000001172 0.000001379 0.000000172 12 6 -0.000000153 0.000002131 0.000000110 13 6 0.000000451 0.000001791 0.000000107 14 6 0.000000609 0.000001004 0.000000095 15 6 -0.000000338 -0.000000064 -0.000000073 16 6 0.000000124 -0.000000851 -0.000000052 17 6 -0.000000411 -0.000001630 -0.000000117 18 6 -0.000001562 -0.000001373 -0.000000176 19 6 -0.000001772 -0.000000369 -0.000000177 20 6 -0.000001003 0.000000159 -0.000000031 21 6 -0.000000013 0.000000638 0.000000114 22 6 0.000000513 0.000000124 0.000000056 23 6 0.000001383 -0.000000690 0.000000074 24 6 0.000000509 -0.000000404 -0.000000010 25 6 0.000000042 -0.000000668 -0.000000034 26 6 0.000000564 -0.000000975 -0.000000046 27 6 0.000000115 -0.000001270 -0.000000088 28 6 -0.000000771 -0.000001049 -0.000000179 29 6 -0.000001272 -0.000000663 -0.000000193 30 6 -0.000000895 -0.000000537 -0.000000104 31 6 -0.000001361 -0.000001175 -0.000000053 32 1 0.000001636 0.000001068 0.000000205 33 1 -0.000000669 0.000002419 0.000000097 34 1 0.000000865 -0.000001001 -0.000000011 35 1 -0.000001921 -0.000001946 -0.000000275 36 1 -0.000000518 0.000001105 0.000000016 37 1 0.000001919 -0.000001033 0.000000074 38 1 0.000001291 -0.000001032 0.000000033 39 1 0.000000528 -0.000001407 -0.000000039 40 1 -0.000002060 -0.000000625 -0.000000176 41 1 -0.000001296 -0.000000282 -0.000000099 42 1 -0.000000296 0.000002103 0.000000113 43 1 0.000000896 0.000002304 0.000000214 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002433 RMS 0.000000961 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 0.000000051 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= -3.37D-11 DEPred=-1.48D-12 R= 2.27D+01 Trust test= 2.27D+01 RLast= 3.09D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 0 0 -1 -1 0 0 0 0 -1 0 -1 -1 -1 0 -1 ITU= -1 0 -1 -1 -1 -1 -1 0 -1 -1 0 -1 0 0 0 -1 0 -1 0 0 ITU= -1 -1 0 0 0 -1 0 -1 0 -1 -1 0 0 0 -1 -1 0 -1 0 0 ITU= 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 ITU= -1 -1 0 0 -1 0 0 0 -1 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 Eigenvalues --- 0.00221 0.00268 0.00364 0.00982 0.01164 Eigenvalues --- 0.01276 0.01558 0.01590 0.01688 0.01818 Eigenvalues --- 0.01867 0.01975 0.01990 0.02057 0.02102 Eigenvalues --- 0.02117 0.02144 0.02158 0.02165 0.02198 Eigenvalues --- 0.02212 0.02226 0.02257 0.02274 0.02391 Eigenvalues --- 0.02466 0.02530 0.02553 0.02601 0.02808 Eigenvalues --- 0.03241 0.03550 0.05079 0.05411 0.05500 Eigenvalues --- 0.05827 0.06322 0.06630 0.07126 0.07309 Eigenvalues --- 0.07927 0.08263 0.09242 0.10426 0.12347 Eigenvalues --- 0.13162 0.15153 0.15855 0.15914 0.15969 Eigenvalues --- 0.15994 0.16002 0.16010 0.16038 0.16131 Eigenvalues --- 0.16734 0.17801 0.19288 0.20636 0.20838 Eigenvalues --- 0.22017 0.22683 0.22863 0.22987 0.23846 Eigenvalues --- 0.24036 0.24290 0.24661 0.24779 0.25018 Eigenvalues --- 0.25125 0.25535 0.25858 0.26033 0.28261 Eigenvalues --- 0.29539 0.30095 0.30459 0.30981 0.32474 Eigenvalues --- 0.33237 0.34041 0.34414 0.34843 0.35014 Eigenvalues --- 0.35158 0.35204 0.35291 0.35391 0.35418 Eigenvalues --- 0.35447 0.35474 0.35625 0.35705 0.35792 Eigenvalues --- 0.36005 0.36223 0.36906 0.40672 0.42211 Eigenvalues --- 0.42425 0.42616 0.44231 0.45842 0.46643 Eigenvalues --- 0.46832 0.47933 0.48364 0.49100 0.50498 Eigenvalues --- 0.51287 0.51421 0.52036 0.52742 0.53523 Eigenvalues --- 0.55032 0.56215 0.56862 0.58200 0.61259 Eigenvalues --- 0.64732 0.68179 1.28582 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 244 243 242 241 240 239 238 237 236 235 RFO step: Lambda=-6.34719681D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.21486841D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005570 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29304 0.00000 0.00000 -0.00000 -0.00000 3.29304 R2 3.24018 0.00000 0.00000 -0.00000 -0.00000 3.24018 R3 2.53678 0.00000 0.00000 -0.00000 -0.00000 2.53678 R4 2.55221 -0.00000 0.00000 -0.00000 -0.00000 2.55221 R5 1.84800 -0.00000 0.00000 -0.00000 -0.00000 1.84800 R6 2.60080 0.00000 0.00000 0.00000 0.00000 2.60080 R7 2.55997 -0.00000 0.00000 -0.00000 -0.00000 2.55997 R8 2.49910 0.00000 0.00000 0.00000 0.00000 2.49910 R9 2.55995 -0.00000 0.00000 -0.00000 -0.00000 2.55995 R10 2.49648 0.00000 0.00000 0.00000 0.00000 2.49648 R11 2.53354 0.00000 0.00000 0.00000 0.00000 2.53354 R12 2.74557 -0.00000 0.00000 0.00000 0.00000 2.74557 R13 2.45942 -0.00000 0.00000 0.00000 0.00000 2.45942 R14 2.60205 -0.00000 0.00000 -0.00000 -0.00000 2.60205 R15 2.19169 -0.00000 0.00000 0.00000 0.00000 2.19169 R16 2.04129 -0.00000 0.00000 -0.00000 -0.00000 2.04129 R17 2.04008 0.00000 0.00000 -0.00000 -0.00000 2.04008 R18 2.86815 0.00000 0.00000 -0.00000 -0.00000 2.86815 R19 2.05300 0.00000 0.00000 -0.00000 -0.00000 2.05300 R20 2.06547 -0.00000 0.00000 -0.00000 -0.00000 2.06547 R21 2.96815 -0.00000 0.00000 -0.00000 -0.00000 2.96815 R22 2.77704 0.00000 0.00000 0.00000 0.00000 2.77704 R23 2.79643 -0.00000 0.00000 -0.00000 -0.00000 2.79643 R24 2.77796 0.00000 0.00000 0.00000 0.00000 2.77796 R25 2.99340 0.00000 0.00000 0.00000 0.00000 2.99341 R26 2.54433 -0.00000 0.00000 -0.00000 -0.00000 2.54433 R27 2.04475 -0.00000 0.00000 -0.00000 -0.00000 2.04475 R28 2.73856 0.00000 0.00000 0.00000 0.00000 2.73856 R29 2.55135 0.00000 0.00000 0.00000 0.00000 2.55135 R30 2.05689 -0.00000 0.00000 -0.00000 -0.00000 2.05689 R31 2.52421 0.00000 0.00000 0.00000 0.00000 2.52421 R32 2.79142 -0.00000 0.00000 -0.00000 -0.00000 2.79141 R33 2.05062 0.00000 0.00000 -0.00000 -0.00000 2.05062 R34 2.58393 0.00000 0.00000 0.00000 0.00000 2.58393 R35 2.04105 -0.00000 0.00000 -0.00000 -0.00000 2.04105 R36 2.78904 -0.00000 0.00000 0.00000 0.00000 2.78904 R37 2.64643 -0.00000 0.00000 0.00000 0.00000 2.64643 R38 2.64541 0.00000 0.00000 0.00000 0.00000 2.64541 R39 2.61821 0.00000 0.00000 -0.00000 -0.00000 2.61821 R40 2.04914 -0.00000 0.00000 -0.00000 -0.00000 2.04914 R41 2.64493 0.00000 0.00000 0.00000 0.00000 2.64493 R42 2.04840 0.00000 0.00000 -0.00000 -0.00000 2.04840 R43 2.64376 0.00000 0.00000 0.00000 0.00000 2.64376 R44 2.71260 0.00000 0.00000 0.00000 0.00000 2.71260 R45 2.61927 -0.00000 0.00000 -0.00000 -0.00000 2.61927 R46 2.04860 0.00000 0.00000 -0.00000 -0.00000 2.04860 R47 2.04722 -0.00000 0.00000 -0.00000 -0.00000 2.04722 A1 1.55382 -0.00000 0.00000 0.00000 0.00000 1.55382 A2 1.86579 -0.00000 0.00000 -0.00000 -0.00000 1.86579 A3 1.79398 -0.00000 0.00000 -0.00000 -0.00000 1.79398 A4 1.79334 -0.00000 0.00000 -0.00000 -0.00000 1.79334 A5 1.90975 0.00000 0.00000 0.00000 0.00000 1.90975 A6 2.09552 -0.00000 0.00000 -0.00000 -0.00000 2.09552 A7 2.27767 0.00000 0.00000 0.00000 0.00000 2.27767 A8 1.94989 0.00000 0.00000 0.00000 0.00000 1.94989 A9 2.00092 0.00000 0.00000 0.00000 0.00000 2.00092 A10 2.15845 -0.00000 0.00000 0.00000 0.00000 2.15845 A11 2.12382 -0.00000 0.00000 -0.00000 -0.00000 2.12382 A12 1.92676 0.00000 0.00000 -0.00000 -0.00000 1.92676 A13 2.21229 -0.00000 0.00000 -0.00000 -0.00000 2.21229 A14 2.14413 -0.00000 0.00000 0.00000 0.00000 2.14413 A15 1.92572 0.00000 0.00000 -0.00000 -0.00000 1.92572 A16 1.88882 0.00000 0.00000 0.00000 0.00000 1.88882 A17 1.90501 -0.00000 0.00000 0.00000 0.00000 1.90501 A18 1.96050 -0.00000 0.00000 0.00000 0.00000 1.96050 A19 1.87661 -0.00000 0.00000 -0.00000 -0.00000 1.87661 A20 1.90664 0.00000 0.00000 0.00000 0.00000 1.90664 A21 1.97503 0.00000 0.00000 -0.00000 -0.00000 1.97503 A22 2.00789 -0.00000 0.00000 -0.00000 -0.00000 2.00789 A23 2.00664 -0.00000 0.00000 -0.00000 -0.00000 2.00664 A24 2.11579 0.00000 0.00000 0.00000 0.00000 2.11580 A25 2.11004 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2.09820 A44 2.19272 0.00000 0.00000 0.00000 0.00000 2.19273 A45 2.02819 -0.00000 0.00000 -0.00000 -0.00000 2.02819 A46 2.13288 -0.00000 0.00000 0.00001 0.00001 2.13288 A47 1.92906 0.00000 0.00000 -0.00000 -0.00000 1.92906 A48 1.94456 -0.00000 0.00000 -0.00000 -0.00000 1.94456 A49 1.99223 0.00000 0.00000 -0.00000 -0.00000 1.99223 A50 2.19576 0.00000 0.00000 0.00000 0.00000 2.19576 A51 2.09509 -0.00000 0.00000 -0.00000 -0.00000 2.09509 A52 1.93201 0.00000 0.00000 -0.00000 -0.00000 1.93201 A53 2.10273 -0.00000 0.00000 -0.00000 -0.00000 2.10273 A54 2.24839 0.00000 0.00000 0.00000 0.00000 2.24839 A55 1.99678 -0.00000 0.00000 -0.00000 -0.00000 1.99678 A56 2.07776 -0.00000 0.00000 -0.00000 -0.00000 2.07776 A57 2.20861 0.00000 0.00000 0.00000 0.00000 2.20861 A58 2.11876 0.00000 0.00000 0.00000 0.00000 2.11876 A59 2.08765 -0.00000 0.00000 -0.00000 -0.00000 2.08764 A60 2.07678 0.00000 0.00000 -0.00000 -0.00000 2.07678 A61 2.10771 0.00000 0.00000 0.00000 0.00000 2.10771 A62 2.10200 0.00000 0.00000 0.00000 0.00000 2.10200 A63 2.07341 -0.00000 0.00000 -0.00000 -0.00000 2.07341 A64 2.08894 -0.00000 0.00000 -0.00000 -0.00000 2.08894 A65 2.09960 0.00000 0.00000 -0.00000 -0.00000 2.09960 A66 2.09463 -0.00000 0.00000 0.00000 0.00000 2.09463 A67 2.09625 -0.00000 0.00000 -0.00000 -0.00000 2.09625 A68 2.09265 0.00000 0.00000 0.00000 0.00000 2.09265 A69 2.09428 -0.00000 0.00000 -0.00000 -0.00000 2.09428 A70 2.08913 -0.00000 0.00000 0.00000 0.00000 2.08913 A71 2.09442 0.00000 0.00000 0.00000 0.00000 2.09442 A72 2.09963 0.00000 0.00000 -0.00000 -0.00000 2.09963 A73 2.10754 0.00000 0.00000 0.00000 0.00000 2.10754 A74 2.07912 -0.00000 0.00000 0.00000 0.00000 2.07912 A75 2.09653 -0.00000 0.00000 -0.00000 -0.00000 2.09653 A76 3.14130 0.00000 0.00000 0.00000 0.00000 3.14130 A77 3.14161 0.00000 0.00000 0.00000 0.00000 3.14161 D1 0.00755 0.00000 0.00000 0.00000 0.00000 0.00755 D2 3.13403 0.00000 0.00000 0.00001 0.00001 3.13404 D3 -0.00857 -0.00000 0.00000 -0.00000 -0.00000 -0.00857 D4 3.12222 -0.00000 0.00000 0.00000 0.00000 3.12223 D5 -0.84982 -0.00000 0.00000 -0.00001 -0.00001 -0.84982 D6 1.68634 0.00000 0.00000 -0.00001 -0.00001 1.68634 D7 2.90929 0.00000 0.00000 -0.00001 -0.00001 2.90928 D8 -0.00811 -0.00000 0.00000 -0.00000 -0.00000 -0.00811 D9 3.13417 -0.00000 0.00000 -0.00000 -0.00000 3.13417 D10 0.00724 0.00000 0.00000 0.00000 0.00000 0.00725 D11 -3.13090 -0.00000 0.00000 -0.00000 -0.00000 -3.13091 D12 -0.00063 0.00000 0.00000 0.00000 0.00000 -0.00063 D13 3.11945 0.00000 0.00000 0.00000 0.00000 3.11945 D14 0.00553 -0.00000 0.00000 -0.00000 -0.00000 0.00553 D15 -3.13674 -0.00000 0.00000 -0.00000 -0.00000 -3.13674 D16 -0.00442 -0.00000 0.00000 -0.00000 -0.00000 -0.00442 D17 3.13389 -0.00000 0.00000 0.00000 0.00000 3.13389 D18 -3.12153 -0.00000 0.00000 -0.00000 -0.00000 -3.12153 D19 0.01678 -0.00000 0.00000 0.00000 0.00000 0.01678 D20 -0.84183 -0.00000 0.00000 0.00000 0.00000 -0.84182 D21 -2.99326 -0.00000 0.00000 0.00000 0.00000 -2.99326 D22 1.21666 -0.00000 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-0.00001 -0.00001 -2.58446 D41 2.44869 0.00000 0.00000 -0.00001 -0.00001 2.44868 D42 -0.10130 0.00000 0.00000 -0.00001 -0.00001 -0.10132 D43 0.07857 -0.00000 0.00000 0.00001 0.00001 0.07858 D44 2.67211 -0.00000 0.00000 0.00000 0.00000 2.67211 D45 -2.39380 -0.00000 0.00000 0.00001 0.00001 -2.39379 D46 0.19973 -0.00000 0.00000 0.00000 0.00000 0.19974 D47 -2.89633 0.00000 0.00000 -0.00001 -0.00001 -2.89634 D48 0.26215 0.00000 0.00000 -0.00001 -0.00001 0.26214 D49 -0.27480 -0.00000 0.00000 -0.00000 -0.00000 -0.27480 D50 2.88369 -0.00000 0.00000 -0.00000 -0.00000 2.88369 D51 2.28130 -0.00000 0.00000 -0.00001 -0.00001 2.28129 D52 -0.84340 -0.00000 0.00000 -0.00001 -0.00001 -0.84341 D53 0.05890 0.00000 0.00000 0.00001 0.00001 0.05891 D54 3.08812 0.00000 0.00000 0.00001 0.00001 3.08813 D55 -2.51432 0.00000 0.00000 0.00000 0.00000 -2.51432 D56 0.51490 -0.00000 0.00000 0.00000 0.00000 0.51491 D57 1.21945 0.00000 0.00000 0.00001 0.00001 1.21946 D58 -2.03451 -0.00000 0.00000 0.00001 0.00001 -2.03450 D59 -0.22433 -0.00000 0.00000 0.00000 0.00000 -0.22433 D60 -2.56577 -0.00000 0.00000 0.00000 0.00000 -2.56577 D61 2.28271 -0.00000 0.00000 -0.00000 -0.00000 2.28270 D62 -0.05874 -0.00000 0.00000 -0.00000 -0.00000 -0.05874 D63 3.13203 -0.00000 0.00000 -0.00000 -0.00000 3.13203 D64 -0.20394 -0.00000 0.00000 0.00000 0.00000 -0.20393 D65 -0.02665 -0.00000 0.00000 0.00000 0.00000 -0.02665 D66 2.92057 -0.00000 0.00000 0.00000 0.00000 2.92057 D67 -2.83768 -0.00000 0.00000 0.00000 0.00000 -2.83768 D68 0.48450 -0.00000 0.00000 0.00000 0.00000 0.48450 D69 0.49456 0.00000 0.00000 0.00000 0.00000 0.49456 D70 -2.46644 -0.00000 0.00000 -0.00000 -0.00000 -2.46644 D71 -0.25982 0.00000 0.00000 0.00000 0.00000 -0.25981 D72 2.68904 0.00000 0.00000 0.00000 0.00000 2.68904 D73 2.77081 -0.00000 0.00000 -0.00000 -0.00000 2.77081 D74 -0.25483 0.00000 0.00000 -0.00000 -0.00000 -0.25483 D75 -0.06912 -0.00000 0.00000 -0.00006 -0.00006 -0.06918 D76 3.05655 -0.00000 0.00000 -0.00005 -0.00005 3.05650 D77 1.26326 -0.00000 0.00000 -0.00006 -0.00006 1.26320 D78 -1.89426 -0.00000 0.00000 -0.00005 -0.00005 -1.89431 D79 -2.68464 -0.00000 0.00000 -0.00006 -0.00006 -2.68470 D80 0.44103 -0.00000 0.00000 -0.00005 -0.00005 0.44098 D81 0.00825 0.00000 0.00000 0.00000 0.00000 0.00826 D82 3.13969 0.00000 0.00000 0.00000 0.00000 3.13970 D83 -3.12139 -0.00000 0.00000 -0.00000 -0.00000 -3.12139 D84 0.01005 -0.00000 0.00000 -0.00000 -0.00000 0.01005 D85 -2.95311 -0.00000 0.00000 -0.00003 -0.00003 -2.95314 D86 0.18894 -0.00000 0.00000 -0.00003 -0.00003 0.18891 D87 0.19906 -0.00000 0.00000 -0.00003 -0.00003 0.19902 D88 -2.94207 -0.00000 0.00000 -0.00003 -0.00003 -2.94210 D89 -3.13229 -0.00000 0.00000 -0.00000 -0.00000 -3.13229 D90 0.02182 -0.00000 0.00000 -0.00000 -0.00000 0.02182 D91 0.00885 0.00000 0.00000 -0.00000 -0.00000 0.00884 D92 -3.12023 -0.00000 0.00000 -0.00000 -0.00000 -3.12024 D93 3.13425 0.00000 0.00000 0.00000 0.00000 3.13425 D94 -0.00632 -0.00000 0.00000 0.00000 0.00000 -0.00632 D95 -0.00689 0.00000 0.00000 0.00000 0.00000 -0.00689 D96 3.13573 -0.00000 0.00000 0.00000 0.00000 3.13573 D97 -0.00478 -0.00000 0.00000 0.00000 0.00000 -0.00478 D98 -3.14010 -0.00000 0.00000 -0.00000 -0.00000 -3.14010 D99 3.12451 -0.00000 0.00000 0.00000 0.00000 3.12451 D100 -0.01082 0.00000 0.00000 0.00000 0.00000 -0.01082 D101 -0.00135 0.00000 0.00000 0.00000 0.00000 -0.00135 D102 -3.13954 0.00000 0.00000 0.00000 0.00000 -3.13954 D103 3.13399 0.00000 0.00000 0.00000 0.00000 3.13399 D104 -0.00420 0.00000 0.00000 0.00000 0.00000 -0.00420 D105 0.00328 0.00000 0.00000 -0.00000 -0.00000 0.00328 D106 -3.14003 0.00000 0.00000 -0.00000 -0.00000 -3.14003 D107 3.14146 0.00000 0.00000 0.00000 0.00000 3.14146 D108 -0.00185 0.00000 0.00000 0.00000 0.00000 -0.00185 D109 0.00090 -0.00000 0.00000 -0.00000 -0.00000 0.00090 D110 3.14146 0.00000 0.00000 -0.00000 -0.00000 3.14146 D111 -3.13897 -0.00000 0.00000 -0.00000 -0.00000 -3.13897 D112 0.00159 0.00000 0.00000 -0.00000 -0.00000 0.00159 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000279 0.000006 NO RMS Displacement 0.000056 0.000004 NO Predicted change in Energy=-3.414527D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.698580 5.255638 7.297012 2 9 0 -1.098356 8.020820 3.889182 3 9 0 3.916362 9.708284 4.006321 4 8 0 3.114800 5.639117 4.848454 5 1 0 3.293444 5.419490 3.912414 6 7 0 5.245608 7.458528 0.932371 7 7 0 4.379190 6.034013 2.446630 8 7 0 4.970335 7.082098 3.068875 9 7 0 2.057537 7.509888 8.469823 10 7 0 -0.507632 9.397681 15.390518 11 6 0 4.568170 6.309404 1.168467 12 6 0 5.475854 7.918200 2.150815 13 6 0 4.955342 7.170384 4.519007 14 6 0 3.553383 6.928342 5.047698 15 6 0 2.441460 8.032675 4.942313 16 6 0 1.081347 7.560668 4.600063 17 6 0 0.135984 8.437647 4.212782 18 6 0 0.376340 9.857369 4.376336 19 6 0 1.664915 10.258617 4.339067 20 6 0 2.680427 9.398542 4.454160 21 6 0 3.101051 7.551045 6.299576 22 6 0 2.320436 6.882273 7.360408 23 6 0 1.044175 5.475832 8.866479 24 6 0 1.333855 6.725494 9.339873 25 6 0 0.939465 7.282822 10.648351 26 6 0 0.403339 6.470807 11.655526 27 6 0 0.027306 7.009773 12.875249 28 6 0 0.189785 8.380482 13.107062 29 6 0 0.730957 9.201232 12.111700 30 6 0 1.101447 8.651343 10.894526 31 6 0 -0.195917 8.943272 14.369998 32 1 0 4.204467 5.657420 0.387778 33 1 0 5.989681 8.831487 2.410326 34 1 0 0.851261 6.506384 4.679705 35 1 0 -0.454284 10.488416 4.687113 36 1 0 3.741171 8.326415 6.707720 37 1 0 0.481587 4.685494 9.341268 38 1 0 0.286047 5.404505 11.497191 39 1 0 -0.385597 6.374035 13.650057 40 1 0 0.857394 10.262431 12.293597 41 1 0 1.521080 9.280560 10.118884 42 1 0 5.341368 8.145074 4.804007 43 1 0 5.601837 6.391996 4.932296 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.204074 0.000000 3 F 5.964332 5.292320 0.000000 4 O 2.854500 4.933902 4.231998 0.000000 5 H 3.745123 5.104446 4.334812 0.977917 0.000000 6 N 7.612016 7.021737 4.034534 4.815217 4.104787 7 N 5.596226 6.002655 4.018347 2.742879 1.924839 8 N 5.649556 6.195411 2.981026 2.948238 2.507546 9 N 2.566316 5.585963 5.311405 4.210926 5.164031 10 N 9.355679 11.598510 12.217535 11.763670 12.728750 11 C 6.848652 6.514657 4.475561 4.012963 3.153746 12 C 6.916674 6.800933 3.013190 4.248064 3.756287 13 C 4.689357 6.145501 2.789849 2.416798 2.489075 14 C 3.361197 4.916741 2.990702 1.376283 1.906063 15 C 3.715967 3.693172 2.420554 2.488235 2.935184 16 C 3.601066 2.338417 3.605842 2.808734 3.154501 17 C 4.698868 1.342407 3.993546 4.136326 4.378247 18 C 5.608440 2.405194 3.562428 5.051308 5.330994 19 C 5.812089 3.584104 2.341496 4.868411 5.123602 20 C 5.119520 4.061590 1.350569 3.804921 4.062282 21 C 2.868918 4.864740 3.252296 2.400294 3.206101 22 C 1.742603 5.003382 4.667249 2.913136 3.869773 23 C 1.714631 5.986726 7.055795 4.523127 5.441062 24 C 2.542987 6.107663 6.634241 4.952254 5.916329 25 C 3.989637 7.098149 7.672115 6.408795 7.374692 26 C 4.706477 8.060628 9.018477 7.374277 8.331493 27 C 6.081683 9.112558 10.053089 8.708659 9.671043 28 C 6.767406 9.314396 9.923403 9.180164 10.146021 29 C 6.299621 8.505854 8.723594 8.433630 9.385959 30 C 4.982919 7.369636 7.515867 7.048552 7.999977 31 C 8.198469 10.559962 11.175951 10.608397 11.573839 32 H 7.360598 6.779780 5.439333 4.591877 3.648236 33 H 7.421586 7.285908 2.759460 4.939700 4.600835 34 H 3.022021 2.592190 4.483353 2.429863 2.781066 35 H 6.231241 2.672180 4.491618 6.023296 6.351349 36 H 3.734850 5.608793 3.039377 3.327278 4.057636 37 H 2.446450 6.583757 8.092451 5.294203 6.157739 38 H 4.433837 8.163545 9.370957 7.229287 8.159259 39 H 6.779070 9.924445 11.073650 9.500584 10.453143 40 H 7.123302 8.915378 8.851176 9.049921 9.981616 41 H 4.918786 6.874414 6.579039 6.601324 7.521264 42 H 5.275776 6.505566 2.260657 3.352522 3.523882 43 H 4.703042 6.973789 3.833538 2.599848 2.704553 6 7 8 9 10 6 N 0.000000 7 N 2.252311 0.000000 8 N 2.186807 1.354668 0.000000 9 N 8.184108 6.621717 6.151230 0.000000 10 N 15.681139 14.238664 13.681847 7.618391 0.000000 11 C 1.354677 1.321081 2.090537 7.813721 15.413240 12 C 1.322467 2.200077 1.340690 7.195934 14.604133 13 C 3.609881 2.432702 1.452894 4.911363 12.369103 14 C 4.481143 2.871818 2.438675 3.779773 11.382592 15 C 4.926716 3.738700 3.287640 3.586646 10.941910 16 C 5.550087 4.224182 4.206875 3.991312 11.060443 17 C 6.150450 5.186670 5.149465 4.761880 11.237335 18 C 6.428461 5.862135 5.524163 5.009364 11.059156 19 C 5.680444 5.366180 4.757044 4.977229 11.295829 20 C 4.769361 4.270366 3.539577 4.481134 11.391561 21 C 5.780534 4.333615 3.761856 2.408441 9.953788 22 C 7.085786 5.394741 5.047688 1.301468 8.877383 23 C 9.194194 7.255919 7.183804 2.306864 7.768661 24 C 9.301894 7.567629 7.257862 1.376944 6.866001 25 C 10.628924 8.981061 8.587006 2.459193 5.390257 26 C 11.807169 10.040017 9.744830 3.736946 4.831835 27 C 13.040874 11.342270 10.981973 4.876446 3.509251 28 C 13.214933 11.691957 11.193957 5.074487 2.595237 29 C 12.181810 10.805298 10.209591 4.228916 3.510462 30 C 10.855479 9.431912 8.869704 2.845385 4.833229 31 C 14.573417 13.098171 12.564613 6.476473 1.159791 32 H 2.150476 2.100290 3.131220 8.565068 16.164023 33 H 2.150119 3.228136 2.129111 7.343424 14.526564 34 H 5.853151 4.201909 4.460156 4.102087 11.177107 35 H 7.467736 6.944346 6.606678 5.430449 10.758970 36 H 6.030855 4.880478 4.037371 2.570281 9.725787 37 H 10.054609 8.034043 8.076849 3.349663 7.731539 38 H 11.850387 9.953027 9.787409 4.090938 5.633239 39 H 13.950847 12.179310 11.880605 5.838997 3.490921 40 H 12.497830 11.280307 10.588971 4.861902 3.493137 41 H 10.078885 8.807516 8.150658 2.478400 5.649737 42 H 3.933202 3.307506 2.068397 4.962380 12.159525 43 H 4.154972 2.793127 2.085036 5.130871 12.479349 11 12 13 14 15 11 C 0.000000 12 C 2.092157 0.000000 13 C 3.480992 2.537418 0.000000 14 C 4.057254 3.614920 1.517758 0.000000 15 C 4.662024 4.124695 2.691159 1.570678 0.000000 16 C 5.049697 5.043643 3.894449 2.590594 1.479808 17 C 5.782867 5.747673 4.992589 3.828016 2.451823 18 C 6.360025 5.892229 5.311074 4.373046 2.813283 19 C 5.837626 4.978881 4.516245 3.893482 2.433464 20 C 4.888980 3.912956 3.184986 2.686304 1.470031 21 C 5.479269 4.794445 2.598793 1.469544 1.584042 22 C 6.612157 6.178160 3.885782 2.621241 2.680532 23 C 8.507219 8.408631 6.088453 4.794684 4.887631 24 C 8.798056 8.382198 6.045978 4.836343 4.719538 25 C 10.197218 9.653530 7.328627 6.190762 5.947869 26 C 11.284958 10.870367 8.493530 7.334542 7.187531 27 C 12.576116 12.063390 9.702480 8.585476 8.354995 28 C 12.883698 12.173561 9.895937 8.853014 8.476683 29 C 11.951620 11.107630 8.922935 7.939285 7.462671 30 C 10.587685 9.804357 7.595591 6.570093 6.132474 31 C 14.279853 13.510299 11.257026 10.248046 9.831896 32 H 1.080203 3.136216 4.463174 4.873808 5.430820 33 H 3.150208 1.079563 2.876743 4.063649 4.431583 34 H 5.116933 5.456681 4.160553 2.759516 2.219743 35 H 7.420920 6.943007 6.348358 5.372666 3.805407 36 H 5.952779 4.892969 2.757006 2.178427 2.211831 37 H 9.280728 9.332508 7.031598 5.735943 5.864770 38 H 11.217752 10.982144 8.579959 7.388743 7.383733 39 H 13.428852 12.998985 10.608293 9.477520 9.304201 40 H 12.375977 11.388662 9.316555 8.419475 7.843626 41 H 9.910726 8.999243 6.899683 5.948118 5.403814 42 H 4.145440 2.666268 1.086398 2.176399 2.905380 43 H 3.904062 3.175186 1.093001 2.120648 3.560886 16 17 18 19 20 16 C 0.000000 17 C 1.346399 0.000000 18 C 2.412867 1.449183 0.000000 19 C 2.772652 2.381074 1.350117 0.000000 20 C 2.440517 2.730526 2.350616 1.335754 0.000000 21 C 2.639629 3.732612 4.054877 3.638273 2.644944 22 C 3.100817 4.135041 4.640624 4.577981 3.861021 23 C 4.748709 5.590533 6.309141 6.614969 6.126462 24 C 4.819448 5.536553 5.946610 6.131934 5.729627 25 C 6.056329 6.587545 6.803203 7.013466 6.773125 26 C 7.171266 7.702881 8.028458 8.334846 8.100398 27 C 8.360215 8.780032 8.970069 9.279178 9.146584 28 C 8.592789 8.894626 8.856725 9.087417 9.061593 29 C 7.696683 7.958012 7.771237 7.899631 7.904258 30 C 6.388290 6.754516 6.668364 6.773100 6.673066 31 C 9.949604 10.175207 10.051682 10.286515 10.334624 32 H 5.578492 6.238018 6.942818 6.575182 5.731854 33 H 5.522832 6.137567 6.035497 4.945740 3.930645 34 H 1.082034 2.111733 3.398042 3.854520 3.429474 35 H 3.307181 2.186106 1.088457 2.159849 3.326936 36 H 3.478973 4.385711 4.370499 3.695235 2.711673 37 H 5.577218 6.363918 7.170071 7.581688 7.136634 38 H 7.269933 7.892090 8.398972 8.757992 8.443321 39 H 9.244589 9.674332 9.935596 10.295102 10.154441 40 H 8.157215 8.315638 7.942198 7.995415 8.094846 41 H 5.797308 6.124625 5.883875 5.863750 5.783347 42 H 4.304754 5.247016 5.269380 4.266092 2.962125 43 H 4.680919 5.880301 6.294737 5.549958 4.219309 21 22 23 24 25 21 C 0.000000 22 C 1.477153 0.000000 23 C 3.889246 2.423875 0.000000 24 C 3.612190 2.217251 1.367359 0.000000 25 C 4.863769 3.588606 2.539930 1.475898 0.000000 26 C 6.093502 4.721505 3.029757 2.508581 1.400429 27 C 7.278761 5.973958 4.411035 3.779784 2.421913 28 C 7.450189 6.309385 5.210520 4.270784 2.795020 29 C 6.490089 5.520760 4.950573 3.765075 2.421810 30 C 5.130560 4.135884 3.768305 2.485931 1.399889 31 C 8.828364 7.727490 6.621909 5.706216 4.230466 32 H 6.304973 7.325804 9.050347 9.461564 10.889514 33 H 5.010986 6.462670 8.797748 8.609909 9.786118 34 H 2.962574 3.079924 4.316055 4.690210 6.019582 35 H 4.885549 5.277295 6.696154 6.245414 6.910480 36 H 1.085143 2.128388 4.478822 3.909775 4.946435 37 H 4.932024 3.482960 1.080076 2.210875 2.943507 38 H 6.288647 4.841024 2.738702 2.738054 2.162304 39 H 8.220197 6.865902 5.072833 4.653786 3.404691 40 H 6.950821 6.156486 5.889953 4.632648 3.404650 41 H 4.480474 3.741649 4.033845 2.677736 2.146991 42 H 2.758373 4.154020 6.488020 6.216868 7.367265 43 H 3.076813 4.111410 6.090109 6.144397 7.429978 26 27 28 29 30 26 C 0.000000 27 C 1.385499 0.000000 28 C 2.408199 1.399635 0.000000 29 C 2.787589 2.425000 1.399015 0.000000 30 C 2.412719 2.787793 2.408279 1.386057 0.000000 31 C 3.720289 2.454083 1.435446 2.454699 3.721193 32 H 11.919409 13.236859 13.612969 12.730837 11.357115 33 H 11.056842 12.181263 12.176304 11.041175 9.793311 34 H 6.990278 8.252226 8.658530 7.906404 6.579320 35 H 8.089220 8.909459 8.703664 7.627984 6.657862 36 H 6.250215 7.318794 7.318938 6.247375 4.960148 37 H 2.923912 4.254135 5.283871 5.303713 4.304045 38 H 1.084356 2.131402 3.384877 3.871783 3.401476 39 H 2.147077 1.083965 2.156788 3.406799 3.871741 40 H 3.871655 3.406926 2.156191 1.084074 2.147689 41 H 3.391951 3.871096 3.392890 2.145205 1.083341 42 H 8.609914 9.730011 9.774198 8.704811 7.438257 43 H 8.498965 9.723556 10.003558 9.119272 7.804252 31 32 33 34 35 31 C 0.000000 32 H 15.022072 0.000000 33 H 13.465061 4.165620 0.000000 34 H 10.046730 5.512292 6.079436 0.000000 35 H 9.808796 7.970367 7.032344 4.190594 0.000000 36 H 8.636647 6.876034 4.876319 3.972019 5.134096 37 H 6.623882 9.745227 9.775802 5.018213 7.497394 38 H 4.583469 11.782912 11.262627 6.929049 8.530616 39 H 2.674934 14.052411 13.153509 9.056188 9.862414 40 H 2.676019 13.196876 11.227957 8.489952 7.722058 41 H 4.597152 10.724836 8.921431 6.142424 5.904669 42 H 11.081824 5.194617 2.573166 4.781403 6.252559 43 H 11.366317 4.810913 3.530138 4.758661 7.315557 36 37 38 39 40 36 H 0.000000 37 H 5.551285 0.000000 38 H 6.588966 2.281056 0.000000 39 H 8.308913 4.708380 2.454776 0.000000 40 H 6.577716 6.321369 4.955819 4.301701 0.000000 41 H 4.180339 4.774921 4.295211 4.955047 2.476677 42 H 2.493519 7.494859 8.824154 10.685846 8.982382 43 H 3.218102 6.969085 8.504740 10.575870 9.574902 41 42 43 41 H 0.000000 42 H 6.643180 0.000000 43 H 7.203962 1.776959 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3249902 0.0642609 0.0618947 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.0075957807 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2862.9734747242 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ 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-94797.chk" B after Tr= -0.000010 -0.000007 0.000003 Rot= 1.000000 0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36561243. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 749. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 1226 241. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 749. Iteration 1 A^-1*A deviation from orthogonality is 2.46D-15 for 3238 3114. Error on total polarization charges = 0.00838 SCF Done: E(RwB97XD) = -1754.31092692 A.U. after 4 cycles NFock= 4 Conv=0.84D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001765 -0.000000375 0.000000179 2 9 -0.000000171 -0.000002442 -0.000000162 3 9 -0.000001357 0.000001133 0.000000000 4 8 0.000001539 0.000000686 0.000000245 5 1 0.000001651 0.000000545 0.000000074 6 7 0.000000177 0.000001916 0.000000127 7 7 0.000001638 0.000001172 0.000000084 8 7 0.000000220 0.000001951 0.000000214 9 7 -0.000000109 -0.000000037 -0.000000173 10 7 -0.000001729 -0.000001426 -0.000000333 11 6 0.000001007 0.000001394 0.000000213 12 6 0.000000304 0.000001782 0.000000135 13 6 0.000000302 0.000001909 0.000000141 14 6 0.000000207 0.000000418 0.000000095 15 6 -0.000000071 0.000000549 0.000000192 16 6 0.000000086 -0.000000881 -0.000000027 17 6 -0.000000462 -0.000001602 -0.000000133 18 6 -0.000001397 -0.000001386 -0.000000225 19 6 -0.000001707 -0.000000536 -0.000000180 20 6 -0.000001328 0.000000217 -0.000000206 21 6 0.000000283 0.000000589 -0.000000066 22 6 0.000000282 0.000000246 0.000000092 23 6 0.000001411 -0.000000597 -0.000000001 24 6 0.000000496 -0.000000482 0.000000077 25 6 0.000000070 -0.000000615 -0.000000005 26 6 0.000000610 -0.000000901 -0.000000073 27 6 0.000000179 -0.000001092 -0.000000055 28 6 -0.000000892 -0.000001116 -0.000000265 29 6 -0.000001390 -0.000000736 -0.000000147 30 6 -0.000000914 -0.000000646 -0.000000114 31 6 -0.000001075 -0.000001183 0.000000106 32 1 0.000001613 0.000001082 0.000000155 33 1 -0.000000697 0.000002473 0.000000105 34 1 0.000000821 -0.000001062 0.000000027 35 1 -0.000001947 -0.000001914 -0.000000269 36 1 -0.000000449 0.000001049 0.000000075 37 1 0.000001891 -0.000001063 0.000000104 38 1 0.000001351 -0.000001113 0.000000045 39 1 0.000000568 -0.000001420 -0.000000013 40 1 -0.000002126 -0.000000599 -0.000000194 41 1 -0.000001322 -0.000000257 -0.000000153 42 1 -0.000000307 0.000002121 0.000000098 43 1 0.000000976 0.000002249 0.000000209 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002473 RMS 0.000000971 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000240 RMS 0.000000061 Search for a local minimum. Step number 245 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 245 DE= 5.64D-11 DEPred=-3.41D-11 R=-1.65D+00 Trust test=-1.65D+00 RLast= 1.54D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 0 0 -1 -1 0 0 0 0 -1 0 -1 -1 -1 0 ITU= -1 -1 0 -1 -1 -1 -1 -1 0 -1 -1 0 -1 0 0 0 -1 0 -1 0 ITU= 0 -1 -1 0 0 0 -1 0 -1 0 -1 -1 0 0 0 -1 -1 0 -1 0 ITU= 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 ITU= 0 -1 -1 0 0 -1 0 0 0 -1 -1 -1 0 -1 -1 0 0 -1 0 -1 Eigenvalues --- 0.00221 0.00268 0.00364 0.00982 0.01164 Eigenvalues --- 0.01276 0.01558 0.01590 0.01688 0.01818 Eigenvalues --- 0.01867 0.01975 0.01990 0.02057 0.02102 Eigenvalues --- 0.02117 0.02144 0.02158 0.02165 0.02198 Eigenvalues --- 0.02212 0.02226 0.02257 0.02274 0.02391 Eigenvalues --- 0.02466 0.02530 0.02553 0.02601 0.02808 Eigenvalues --- 0.03241 0.03550 0.05079 0.05411 0.05500 Eigenvalues --- 0.05827 0.06322 0.06630 0.07126 0.07309 Eigenvalues --- 0.07927 0.08263 0.09242 0.10426 0.12347 Eigenvalues --- 0.13162 0.15153 0.15855 0.15914 0.15969 Eigenvalues --- 0.15994 0.16002 0.16010 0.16038 0.16131 Eigenvalues --- 0.16734 0.17801 0.19288 0.20636 0.20838 Eigenvalues --- 0.22017 0.22683 0.22863 0.22987 0.23846 Eigenvalues --- 0.24036 0.24290 0.24661 0.24779 0.25018 Eigenvalues --- 0.25125 0.25535 0.25858 0.26033 0.28261 Eigenvalues --- 0.29539 0.30095 0.30459 0.30981 0.32474 Eigenvalues --- 0.33237 0.34041 0.34414 0.34843 0.35014 Eigenvalues --- 0.35158 0.35204 0.35291 0.35391 0.35418 Eigenvalues --- 0.35447 0.35474 0.35625 0.35705 0.35792 Eigenvalues --- 0.36005 0.36223 0.36906 0.40672 0.42211 Eigenvalues --- 0.42425 0.42616 0.44231 0.45842 0.46643 Eigenvalues --- 0.46832 0.47933 0.48364 0.49100 0.50498 Eigenvalues --- 0.51287 0.51421 0.52036 0.52742 0.53523 Eigenvalues --- 0.55032 0.56215 0.56862 0.58200 0.61259 Eigenvalues --- 0.64732 0.68179 1.28582 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 245 244 243 242 241 240 239 238 237 236 RFO step: Lambda=-7.89651052D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.47313 0.52687 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002561 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29304 0.00000 0.00000 -0.00000 0.00000 3.29304 R2 3.24018 -0.00000 0.00000 0.00000 0.00000 3.24018 R3 2.53678 -0.00000 0.00000 0.00000 0.00000 2.53678 R4 2.55221 0.00000 0.00000 0.00000 0.00000 2.55221 R5 1.84800 0.00000 0.00000 0.00000 0.00000 1.84800 R6 2.60080 -0.00000 -0.00000 -0.00000 -0.00000 2.60080 R7 2.55997 -0.00000 0.00000 -0.00000 -0.00000 2.55997 R8 2.49910 0.00000 -0.00000 -0.00000 -0.00000 2.49910 R9 2.55995 0.00000 0.00000 0.00000 0.00000 2.55995 R10 2.49648 -0.00000 -0.00000 0.00000 -0.00000 2.49648 R11 2.53354 -0.00000 -0.00000 0.00000 0.00000 2.53354 R12 2.74557 0.00000 -0.00000 -0.00000 -0.00000 2.74557 R13 2.45942 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2.52421 R32 2.79141 0.00000 0.00000 0.00000 0.00000 2.79141 R33 2.05062 0.00000 0.00000 0.00000 0.00000 2.05062 R34 2.58393 -0.00000 -0.00000 0.00000 -0.00000 2.58393 R35 2.04105 0.00000 0.00000 0.00000 0.00000 2.04105 R36 2.78904 -0.00000 -0.00000 -0.00000 -0.00000 2.78904 R37 2.64643 -0.00000 -0.00000 -0.00000 -0.00000 2.64643 R38 2.64541 -0.00000 -0.00000 -0.00000 -0.00000 2.64541 R39 2.61821 0.00000 0.00000 -0.00000 0.00000 2.61821 R40 2.04914 0.00000 0.00000 0.00000 0.00000 2.04914 R41 2.64493 -0.00000 -0.00000 0.00000 -0.00000 2.64493 R42 2.04840 0.00000 0.00000 0.00000 0.00000 2.04840 R43 2.64376 -0.00000 -0.00000 0.00000 0.00000 2.64376 R44 2.71260 0.00000 -0.00000 0.00000 0.00000 2.71260 R45 2.61927 0.00000 0.00000 -0.00000 0.00000 2.61927 R46 2.04860 0.00000 0.00000 0.00000 0.00000 2.04860 R47 2.04722 0.00000 0.00000 0.00000 0.00000 2.04722 A1 1.55382 -0.00000 -0.00000 0.00000 -0.00000 1.55382 A2 1.86579 0.00000 0.00000 0.00000 0.00000 1.86579 A3 1.79398 0.00000 0.00000 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0.00090 0.00000 0.00000 -0.00000 0.00000 0.00090 D110 3.14146 0.00000 0.00000 0.00000 0.00000 3.14146 D111 -3.13897 0.00000 0.00000 -0.00000 0.00000 -3.13897 D112 0.00159 -0.00000 0.00000 0.00000 0.00000 0.00159 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000129 0.000006 NO RMS Displacement 0.000026 0.000004 NO Predicted change in Energy=-2.933263D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.698616 5.255622 7.297025 2 9 0 -1.098352 8.020848 3.889217 3 9 0 3.916380 9.708280 4.006332 4 8 0 3.114793 5.639115 4.848447 5 1 0 3.293432 5.419490 3.912405 6 7 0 5.245586 7.458530 0.932360 7 7 0 4.379176 6.034009 2.446618 8 7 0 4.970327 7.082091 3.068864 9 7 0 2.057543 7.509884 8.469822 10 7 0 -0.507677 9.397691 15.390495 11 6 0 4.568147 6.309406 1.168455 12 6 0 5.475842 7.918195 2.150805 13 6 0 4.955344 7.170371 4.518996 14 6 0 3.553386 6.928335 5.047696 15 6 0 2.441470 8.032679 4.942326 16 6 0 1.081352 7.560682 4.600085 17 6 0 0.135993 8.437667 4.212808 18 6 0 0.376360 9.857387 4.376359 19 6 0 1.664937 10.258627 4.339083 20 6 0 2.680443 9.398545 4.454173 21 6 0 3.101068 7.551035 6.299580 22 6 0 2.320453 6.882265 7.360412 23 6 0 1.044203 5.475819 8.866489 24 6 0 1.333867 6.725488 9.339875 25 6 0 0.939465 7.282819 10.648348 26 6 0 0.403361 6.470801 11.655532 27 6 0 0.027317 7.009771 12.875249 28 6 0 0.189763 8.380486 13.107049 29 6 0 0.730914 9.201239 12.111678 30 6 0 1.101415 8.651347 10.894509 31 6 0 -0.195950 8.943280 14.369979 32 1 0 4.204437 5.657427 0.387766 33 1 0 5.989672 8.831480 2.410316 34 1 0 0.851259 6.506400 4.679732 35 1 0 -0.454259 10.488440 4.687137 36 1 0 3.741199 8.326397 6.707724 37 1 0 0.481620 4.685478 9.341280 38 1 0 0.286095 5.404495 11.497208 39 1 0 -0.385569 6.374031 13.650065 40 1 0 0.857325 10.262443 12.293564 41 1 0 1.521032 9.280566 10.118859 42 1 0 5.341377 8.145057 4.803998 43 1 0 5.601836 6.391977 4.932278 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.204101 0.000000 3 F 5.964336 5.292323 0.000000 4 O 2.854498 4.933899 4.231998 0.000000 5 H 3.745123 5.104446 4.334813 0.977917 0.000000 6 N 7.612015 7.021734 4.034534 4.815215 4.104785 7 N 5.596225 6.002661 4.018352 2.742880 1.924839 8 N 5.649551 6.195410 2.981027 2.948237 2.507545 9 N 2.566316 5.585938 5.311400 4.210927 5.164031 10 N 9.355679 11.598448 12.217525 11.763671 12.728750 11 C 6.848652 6.514659 4.475565 4.012963 3.153745 12 C 6.916670 6.800930 3.013189 4.248063 3.756285 13 C 4.689348 6.145499 2.789848 2.416798 2.489074 14 C 3.361193 4.916739 2.990702 1.376282 1.906063 15 C 3.715977 3.693172 2.420554 2.488237 2.935189 16 C 3.601083 2.338417 3.605843 2.808733 3.154506 17 C 4.698893 1.342407 3.993547 4.136324 4.378248 18 C 5.608467 2.405194 3.562429 5.051307 5.330994 19 C 5.812110 3.584104 2.341495 4.868411 5.123602 20 C 5.119532 4.061590 1.350569 3.804921 4.062284 21 C 2.868918 4.864741 3.252295 2.400294 3.206102 22 C 1.742603 5.003378 4.667248 2.913137 3.869774 23 C 1.714631 5.986731 7.055795 4.523125 5.441061 24 C 2.542986 6.107644 6.634237 4.952254 5.916329 25 C 3.989637 7.098115 7.672109 6.408796 7.374692 26 C 4.706477 8.060610 9.018472 7.374277 8.331493 27 C 6.081683 9.112529 10.053082 8.708660 9.671043 28 C 6.767406 9.314344 9.923395 9.180164 10.146021 29 C 6.299621 8.505786 8.723584 8.433631 9.385958 30 C 4.982919 7.369574 7.515858 7.048552 7.999976 31 C 8.198468 10.559905 11.175942 10.608398 11.573839 32 H 7.360601 6.779785 5.439339 4.591877 3.648236 33 H 7.421580 7.285901 2.759453 4.939698 4.600833 34 H 3.022033 2.592190 4.483355 2.429863 2.781075 35 H 6.231274 2.672180 4.491618 6.023297 6.351351 36 H 3.734846 5.608796 3.039376 3.327278 4.057636 37 H 2.446450 6.583767 8.092452 5.294201 6.157738 38 H 4.433837 8.163548 9.370953 7.229287 8.159260 39 H 6.779070 9.924426 11.073643 9.500585 10.453144 40 H 7.123301 8.915294 8.851165 9.049922 9.981615 41 H 4.918786 6.874336 6.579029 6.601324 7.521262 42 H 5.275768 6.505564 2.260654 3.352522 3.523881 43 H 4.703026 6.973787 3.833537 2.599848 2.704552 6 7 8 9 10 6 N 0.000000 7 N 2.252311 0.000000 8 N 2.186807 1.354668 0.000000 9 N 8.184106 6.621720 6.151233 0.000000 10 N 15.681137 14.238668 13.681854 7.618391 0.000000 11 C 1.354677 1.321081 2.090537 7.813721 15.413238 12 C 1.322467 2.200077 1.340690 7.195934 14.604137 13 C 3.609881 2.432702 1.452894 4.911369 12.369117 14 C 4.481143 2.871821 2.438676 3.779774 11.382594 15 C 4.926717 3.738709 3.287643 3.586634 10.941891 16 C 5.550089 4.224192 4.206877 3.991290 11.060405 17 C 6.150447 5.186676 5.149465 4.761859 11.237288 18 C 6.428453 5.862138 5.524161 5.009351 11.059116 19 C 5.680436 5.366183 4.757041 4.977222 11.295804 20 C 4.769359 4.270372 3.539577 4.481125 11.391543 21 C 5.780533 4.333618 3.761856 2.408442 9.953790 22 C 7.085785 5.394743 5.047688 1.301468 8.877383 23 C 9.194192 7.255919 7.183802 2.306864 7.768660 24 C 9.301892 7.567631 7.257863 1.376944 6.866001 25 C 10.628922 8.981064 8.587008 2.459193 5.390257 26 C 11.807166 10.040019 9.744830 3.736945 4.831835 27 C 13.040872 11.342272 10.981975 4.876446 3.509251 28 C 13.214931 11.691960 11.193962 5.074487 2.595237 29 C 12.181808 10.805302 10.209598 4.228917 3.510462 30 C 10.855477 9.431916 8.869710 2.845386 4.833229 31 C 14.573415 13.098175 12.564619 6.476474 1.159791 32 H 2.150476 2.100290 3.131220 8.565068 16.164018 33 H 2.150119 3.228136 2.129111 7.343424 14.526569 34 H 5.853159 4.201923 4.460162 4.102059 11.177062 35 H 7.467727 6.944349 6.606675 5.430437 10.758925 36 H 6.030854 4.880479 4.037370 2.570288 9.725798 37 H 10.054607 8.034042 8.076846 3.349663 7.731537 38 H 11.850385 9.953028 9.787407 4.090936 5.633239 39 H 13.950845 12.179312 11.880606 5.838996 3.490921 40 H 12.497829 11.280312 10.588981 4.861903 3.493138 41 H 10.078883 8.807520 8.150666 2.478403 5.649737 42 H 3.933202 3.307506 2.068397 4.962386 12.159542 43 H 4.154973 2.793124 2.085035 5.130881 12.479374 11 12 13 14 15 11 C 0.000000 12 C 2.092157 0.000000 13 C 3.480992 2.537418 0.000000 14 C 4.057256 3.614919 1.517758 0.000000 15 C 4.662030 4.124695 2.691160 1.570680 0.000000 16 C 5.049705 5.043643 3.894449 2.590593 1.479808 17 C 5.782869 5.747670 4.992588 3.828015 2.451823 18 C 6.360023 5.892222 5.311073 4.373047 2.813283 19 C 5.837624 4.978873 4.516245 3.893484 2.433465 20 C 4.888982 3.912952 3.184985 2.686305 1.470031 21 C 5.479270 4.794444 2.598792 1.469544 1.584042 22 C 6.612158 6.178159 3.885782 2.621241 2.680530 23 C 8.507219 8.408629 6.088450 4.794682 4.887631 24 C 8.798056 8.382198 6.045981 4.836342 4.719530 25 C 10.197217 9.653531 7.328634 6.190763 5.947856 26 C 11.284958 10.870366 8.493532 7.334541 7.187523 27 C 12.576115 12.063390 9.702485 8.585475 8.354984 28 C 12.883697 12.173563 9.895948 8.853015 8.476666 29 C 11.951618 11.107634 8.922950 7.939287 7.462650 30 C 10.587683 9.804361 7.595605 6.570095 6.132453 31 C 14.279851 13.510302 11.257038 10.248048 9.831878 32 H 1.080203 3.136216 4.463174 4.873810 5.430828 33 H 3.150208 1.079563 2.876743 4.063647 4.431579 34 H 5.116946 5.456686 4.160554 2.759515 2.219742 35 H 7.420917 6.943000 6.348358 5.372669 3.805408 36 H 5.952780 4.892967 2.757004 2.178427 2.211831 37 H 9.280728 9.332505 7.031594 5.735941 5.864773 38 H 11.217752 10.982141 8.579955 7.388740 7.383730 39 H 13.428852 12.998984 10.608295 9.477520 9.304192 40 H 12.375974 11.388668 9.316575 8.419479 7.843600 41 H 9.910723 8.999248 6.899702 5.948121 5.403788 42 H 4.145440 2.666268 1.086398 2.176399 2.905379 43 H 3.904061 3.175187 1.093001 2.120648 3.560887 16 17 18 19 20 16 C 0.000000 17 C 1.346399 0.000000 18 C 2.412866 1.449183 0.000000 19 C 2.772653 2.381074 1.350117 0.000000 20 C 2.440517 2.730526 2.350616 1.335754 0.000000 21 C 2.639626 3.732613 4.054883 3.638279 2.644947 22 C 3.100810 4.135040 4.640628 4.577986 3.861022 23 C 4.748708 5.590539 6.309154 6.614980 6.126466 24 C 4.819431 5.536539 5.946605 6.131933 5.729623 25 C 6.056304 6.587519 6.803186 7.013456 6.773116 26 C 7.171251 7.702868 8.028453 8.334844 8.100393 27 C 8.360193 8.780010 8.970056 9.279171 9.146576 28 C 8.592755 8.894587 8.856693 9.087397 9.061578 29 C 7.696639 7.957959 7.771191 7.899601 7.904238 30 C 6.388249 6.754467 6.668323 6.773073 6.673048 31 C 9.949568 10.175164 10.051646 10.286492 10.334608 32 H 5.578501 6.238023 6.942818 6.575182 5.731857 33 H 5.522828 6.137559 6.035485 4.945727 3.930637 34 H 1.082034 2.111733 3.398041 3.854520 3.429475 35 H 3.307181 2.186105 1.088457 2.159849 3.326936 36 H 3.478972 4.385715 4.370508 3.695245 2.711678 37 H 5.577221 6.363929 7.170088 7.581702 7.136640 38 H 7.269929 7.892093 8.398982 8.758000 8.443321 39 H 9.244573 9.674319 9.935590 10.295099 10.154435 40 H 8.157163 8.315572 7.942137 7.995375 8.094821 41 H 5.797256 6.124561 5.883818 5.863713 5.783323 42 H 4.304752 5.247014 5.269379 4.266092 2.962124 43 H 4.680919 5.880300 6.294737 5.549958 4.219309 21 22 23 24 25 21 C 0.000000 22 C 1.477153 0.000000 23 C 3.889246 2.423875 0.000000 24 C 3.612191 2.217251 1.367359 0.000000 25 C 4.863769 3.588606 2.539929 1.475897 0.000000 26 C 6.093501 4.721504 3.029758 2.508581 1.400429 27 C 7.278760 5.973957 4.411035 3.779784 2.421913 28 C 7.450190 6.309385 5.210519 4.270784 2.795020 29 C 6.490092 5.520761 4.950571 3.765075 2.421810 30 C 5.130563 4.135885 3.768304 2.485931 1.399889 31 C 8.828365 7.727490 6.621909 5.706216 4.230466 32 H 6.304975 7.325805 9.050348 9.461563 10.889512 33 H 5.010982 6.462667 8.797744 8.609908 9.786118 34 H 2.962568 3.079911 4.316046 4.690185 6.019550 35 H 4.885557 5.277303 6.696173 6.245412 6.910463 36 H 1.085143 2.128389 4.478822 3.909779 4.946442 37 H 4.932024 3.482960 1.080076 2.210875 2.943506 38 H 6.288644 4.841021 2.738704 2.738053 2.162304 39 H 8.220196 6.865901 5.072833 4.653786 3.404691 40 H 6.950825 6.156487 5.889952 4.632648 3.404650 41 H 4.480478 3.741651 4.033844 2.677736 2.146991 42 H 2.758371 4.154020 6.488017 6.216871 7.367273 43 H 3.076811 4.111410 6.090105 6.144403 7.429990 26 27 28 29 30 26 C 0.000000 27 C 1.385499 0.000000 28 C 2.408199 1.399635 0.000000 29 C 2.787589 2.425000 1.399015 0.000000 30 C 2.412719 2.787793 2.408279 1.386057 0.000000 31 C 3.720289 2.454083 1.435446 2.454699 3.721193 32 H 11.919409 13.236858 13.612965 12.730832 11.357110 33 H 11.056840 12.181262 12.176307 11.041181 9.793316 34 H 6.990255 8.252197 8.658489 7.906355 6.579272 35 H 8.089219 8.909446 8.703628 7.627930 6.657815 36 H 6.250216 7.318798 7.318947 6.247390 4.960163 37 H 2.923913 4.254136 5.283870 5.303711 4.304042 38 H 1.084356 2.131402 3.384877 3.871783 3.401476 39 H 2.147077 1.083965 2.156788 3.406799 3.871741 40 H 3.871655 3.406926 2.156191 1.084074 2.147689 41 H 3.391951 3.871096 3.392890 2.145205 1.083341 42 H 8.609916 9.730016 9.774211 8.704830 7.438275 43 H 8.498970 9.723565 10.003578 9.119299 7.804277 31 32 33 34 35 31 C 0.000000 32 H 15.022068 0.000000 33 H 13.465065 4.165620 0.000000 34 H 10.046687 5.512308 6.079436 0.000000 35 H 9.808755 7.970366 7.032331 4.190594 0.000000 36 H 8.636657 6.876035 4.876316 3.972014 5.134108 37 H 6.623881 9.745227 9.775798 5.018208 7.497418 38 H 4.583469 11.782914 11.262621 6.929038 8.530632 39 H 2.674934 14.052411 13.153506 9.056166 9.862411 40 H 2.676019 13.196869 11.227967 8.489896 7.721985 41 H 4.597153 10.724830 8.921438 6.142369 5.904603 42 H 11.081839 5.194617 2.573165 4.781402 6.252559 43 H 11.366339 4.810912 3.530140 4.758661 7.315558 36 37 38 39 40 36 H 0.000000 37 H 5.551284 0.000000 38 H 6.588961 2.281061 0.000000 39 H 8.308914 4.708382 2.454777 0.000000 40 H 6.577736 6.321366 4.955819 4.301701 0.000000 41 H 4.180362 4.774917 4.295211 4.955047 2.476677 42 H 2.493517 7.494855 8.824149 10.685848 8.982407 43 H 3.218098 6.969077 8.504735 10.575876 9.574937 41 42 43 41 H 0.000000 42 H 6.643204 0.000000 43 H 7.203994 1.776959 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3249909 0.0642610 0.0618947 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.0079496352 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2862.9738285731 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ 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-94797.chk" B after Tr= 0.000005 0.000004 -0.000002 Rot= 1.000000 -0.000000 0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36561243. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 231. Iteration 1 A*A^-1 deviation from orthogonality is 2.36D-15 for 2665 2488. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 231. Iteration 1 A^-1*A deviation from orthogonality is 2.32D-15 for 2500 1753. Error on total polarization charges = 0.00838 SCF Done: E(RwB97XD) = -1754.31092692 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 0.000001486 -0.000000299 0.000000063 2 9 -0.000000211 -0.000002457 -0.000000198 3 9 -0.000001218 0.000001121 -0.000000063 4 8 0.000001505 0.000000604 0.000000114 5 1 0.000001654 0.000000584 0.000000167 6 7 0.000000453 0.000001822 0.000000094 7 7 0.000001231 0.000001317 0.000000170 8 7 0.000000508 0.000001772 0.000000149 9 7 0.000000097 -0.000000028 0.000000017 10 7 -0.000001596 -0.000001374 -0.000000082 11 6 0.000001133 0.000001313 0.000000231 12 6 -0.000000084 0.000002072 0.000000138 13 6 0.000000362 0.000001837 0.000000148 14 6 0.000000400 0.000000810 0.000000089 15 6 -0.000000220 0.000000045 0.000000039 16 6 0.000000097 -0.000000840 -0.000000031 17 6 -0.000000344 -0.000001573 -0.000000127 18 6 -0.000001499 -0.000001340 -0.000000201 19 6 -0.000001903 -0.000000431 -0.000000180 20 6 -0.000001209 0.000000116 -0.000000007 21 6 0.000000144 0.000000622 0.000000027 22 6 0.000000431 0.000000176 0.000000067 23 6 0.000001397 -0.000000688 0.000000023 24 6 0.000000494 -0.000000436 -0.000000003 25 6 0.000000047 -0.000000646 -0.000000040 26 6 0.000000494 -0.000000976 -0.000000000 27 6 0.000000117 -0.000000924 -0.000000005 28 6 -0.000000833 -0.000000981 0.000000001 29 6 -0.000001360 -0.000000832 0.000000086 30 6 -0.000000870 -0.000000514 -0.000000063 31 6 -0.000001167 -0.000001424 -0.000000612 32 1 0.000001646 0.000001064 0.000000186 33 1 -0.000000694 0.000002428 0.000000100 34 1 0.000000861 -0.000001003 -0.000000018 35 1 -0.000001883 -0.000001968 -0.000000280 36 1 -0.000000498 0.000001090 0.000000043 37 1 0.000001900 -0.000001040 0.000000080 38 1 0.000001245 -0.000001059 -0.000000000 39 1 0.000000515 -0.000001402 -0.000000105 40 1 -0.000002006 -0.000000677 -0.000000198 41 1 -0.000001255 -0.000000281 -0.000000124 42 1 -0.000000303 0.000002112 0.000000103 43 1 0.000000931 0.000002289 0.000000205 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002457 RMS 0.000000959 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000440 RMS 0.000000115 Search for a local minimum. Step number 246 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 246 DE= -3.59D-11 DEPred=-2.93D-11 R= 1.22D+00 Trust test= 1.22D+00 RLast= 8.12D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 -1 0 0 0 -1 -1 0 0 0 0 -1 0 -1 -1 -1 ITU= 0 -1 -1 0 -1 -1 -1 -1 -1 0 -1 -1 0 -1 0 0 0 -1 0 -1 ITU= 0 0 -1 -1 0 0 0 -1 0 -1 0 -1 -1 0 0 0 -1 -1 0 -1 ITU= 0 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= -1 0 -1 -1 0 0 -1 0 0 0 -1 -1 -1 0 -1 -1 0 0 -1 0 Eigenvalues --- 0.00221 0.00268 0.00364 0.00982 0.01164 Eigenvalues --- 0.01276 0.01558 0.01590 0.01688 0.01818 Eigenvalues --- 0.01867 0.01975 0.01990 0.02057 0.02102 Eigenvalues --- 0.02117 0.02144 0.02158 0.02165 0.02198 Eigenvalues --- 0.02212 0.02226 0.02257 0.02274 0.02391 Eigenvalues --- 0.02466 0.02530 0.02553 0.02601 0.02808 Eigenvalues --- 0.03241 0.03550 0.05079 0.05411 0.05500 Eigenvalues --- 0.05827 0.06322 0.06630 0.07126 0.07309 Eigenvalues --- 0.07927 0.08263 0.09242 0.10426 0.12347 Eigenvalues --- 0.13162 0.15153 0.15855 0.15914 0.15969 Eigenvalues --- 0.15994 0.16002 0.16010 0.16038 0.16131 Eigenvalues --- 0.16734 0.17801 0.19288 0.20636 0.20838 Eigenvalues --- 0.22017 0.22683 0.22863 0.22987 0.23846 Eigenvalues --- 0.24036 0.24290 0.24661 0.24779 0.25018 Eigenvalues --- 0.25125 0.25535 0.25858 0.26033 0.28261 Eigenvalues --- 0.29539 0.30095 0.30459 0.30981 0.32474 Eigenvalues --- 0.33237 0.34041 0.34414 0.34843 0.35014 Eigenvalues --- 0.35158 0.35204 0.35291 0.35391 0.35418 Eigenvalues --- 0.35447 0.35474 0.35625 0.35705 0.35792 Eigenvalues --- 0.36005 0.36223 0.36906 0.40672 0.42211 Eigenvalues --- 0.42425 0.42616 0.44231 0.45842 0.46643 Eigenvalues --- 0.46832 0.47933 0.48364 0.49100 0.50498 Eigenvalues --- 0.51287 0.51421 0.52036 0.52742 0.53523 Eigenvalues --- 0.55032 0.56215 0.56862 0.58200 0.61259 Eigenvalues --- 0.64732 0.68179 1.28582 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 246 245 244 243 242 241 240 239 238 237 RFO step: Lambda=-3.19613024D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.33649 0.66351 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002425 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29304 0.00000 -0.00000 -0.00000 -0.00000 3.29304 R2 3.24018 0.00000 -0.00000 0.00000 0.00000 3.24018 R3 2.53678 0.00000 -0.00000 0.00000 0.00000 2.53678 R4 2.55221 0.00000 -0.00000 0.00000 0.00000 2.55221 R5 1.84800 0.00000 -0.00000 0.00000 0.00000 1.84800 R6 2.60080 -0.00000 0.00000 -0.00000 0.00000 2.60080 R7 2.55997 0.00000 0.00000 -0.00000 -0.00000 2.55997 R8 2.49910 0.00000 0.00000 -0.00000 -0.00000 2.49910 R9 2.55995 -0.00000 -0.00000 0.00000 0.00000 2.55995 R10 2.49648 -0.00000 0.00000 0.00000 0.00000 2.49648 R11 2.53354 0.00000 -0.00000 0.00000 0.00000 2.53354 R12 2.74557 -0.00000 0.00000 -0.00000 -0.00000 2.74557 R13 2.45942 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-0.00000 0.02182 D91 0.00884 0.00000 -0.00000 -0.00000 -0.00000 0.00884 D92 -3.12024 -0.00000 -0.00000 -0.00000 -0.00000 -3.12024 D93 3.13425 0.00000 0.00000 0.00000 0.00000 3.13425 D94 -0.00632 0.00000 0.00000 0.00000 0.00000 -0.00632 D95 -0.00689 0.00000 0.00000 0.00000 0.00000 -0.00689 D96 3.13573 -0.00000 0.00000 -0.00000 0.00000 3.13573 D97 -0.00478 -0.00000 0.00000 0.00000 0.00000 -0.00478 D98 -3.14010 -0.00000 -0.00000 0.00000 -0.00000 -3.14010 D99 3.12451 -0.00000 0.00000 -0.00000 0.00000 3.12451 D100 -0.01082 0.00000 0.00000 -0.00000 0.00000 -0.01082 D101 -0.00135 0.00000 0.00000 0.00000 0.00000 -0.00135 D102 -3.13954 0.00000 -0.00000 0.00000 0.00000 -3.13954 D103 3.13399 0.00000 0.00000 0.00000 0.00000 3.13399 D104 -0.00420 0.00000 0.00000 0.00000 0.00000 -0.00420 D105 0.00328 0.00000 0.00000 -0.00000 -0.00000 0.00328 D106 -3.14003 0.00000 -0.00000 -0.00000 -0.00000 -3.14003 D107 3.14146 -0.00000 0.00000 -0.00000 -0.00000 3.14146 D108 -0.00185 0.00000 0.00000 -0.00000 -0.00000 -0.00185 D109 0.00090 -0.00000 -0.00000 -0.00000 -0.00000 0.00090 D110 3.14146 0.00000 -0.00000 0.00000 0.00000 3.14146 D111 -3.13897 -0.00000 -0.00000 -0.00000 -0.00000 -3.13897 D112 0.00159 0.00000 -0.00000 0.00000 -0.00000 0.00159 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000111 0.000006 NO RMS Displacement 0.000024 0.000004 NO Predicted change in Energy=-5.193136D-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) 1.7426 -DE/DX = 0.0 ! ! R2 R(1,23) 1.7146 -DE/DX = 0.0 ! ! R3 R(2,17) 1.3424 -DE/DX = 0.0 ! ! R4 R(3,20) 1.3506 -DE/DX = 0.0 ! ! R5 R(4,5) 0.9779 -DE/DX = 0.0 ! ! R6 R(4,14) 1.3763 -DE/DX = 0.0 ! ! R7 R(6,11) 1.3547 -DE/DX = 0.0 ! ! R8 R(6,12) 1.3225 -DE/DX = 0.0 ! ! R9 R(7,8) 1.3547 -DE/DX = 0.0 ! ! R10 R(7,11) 1.3211 -DE/DX = 0.0 ! ! R11 R(8,12) 1.3407 -DE/DX = 0.0 ! ! R12 R(8,13) 1.4529 -DE/DX = 0.0 ! ! R13 R(9,22) 1.3015 -DE/DX = 0.0 ! ! R14 R(9,24) 1.3769 -DE/DX = 0.0 ! ! R15 R(10,31) 1.1598 -DE/DX = 0.0 ! ! R16 R(11,32) 1.0802 -DE/DX = 0.0 ! ! R17 R(12,33) 1.0796 -DE/DX = 0.0 ! ! R18 R(13,14) 1.5178 -DE/DX = 0.0 ! ! R19 R(13,42) 1.0864 -DE/DX = 0.0 ! ! R20 R(13,43) 1.093 -DE/DX = 0.0 ! ! R21 R(14,15) 1.5707 -DE/DX = 0.0 ! ! R22 R(14,21) 1.4695 -DE/DX = 0.0 ! ! R23 R(15,16) 1.4798 -DE/DX = 0.0 ! ! R24 R(15,20) 1.47 -DE/DX = 0.0 ! ! R25 R(15,21) 1.584 -DE/DX = 0.0 ! ! R26 R(16,17) 1.3464 -DE/DX = 0.0 ! ! R27 R(16,34) 1.082 -DE/DX = 0.0 ! ! R28 R(17,18) 1.4492 -DE/DX = 0.0 ! ! R29 R(18,19) 1.3501 -DE/DX = 0.0 ! ! R30 R(18,35) 1.0885 -DE/DX = 0.0 ! ! R31 R(19,20) 1.3358 -DE/DX = 0.0 ! ! R32 R(21,22) 1.4772 -DE/DX = 0.0 ! ! R33 R(21,36) 1.0851 -DE/DX = 0.0 ! ! R34 R(23,24) 1.3674 -DE/DX = 0.0 ! ! R35 R(23,37) 1.0801 -DE/DX = 0.0 ! ! R36 R(24,25) 1.4759 -DE/DX = 0.0 ! ! R37 R(25,26) 1.4004 -DE/DX = 0.0 ! ! R38 R(25,30) 1.3999 -DE/DX = 0.0 ! ! R39 R(26,27) 1.3855 -DE/DX = 0.0 ! ! R40 R(26,38) 1.0844 -DE/DX = 0.0 ! ! R41 R(27,28) 1.3996 -DE/DX = 0.0 ! ! R42 R(27,39) 1.084 -DE/DX = 0.0 ! ! R43 R(28,29) 1.399 -DE/DX = 0.0 ! ! R44 R(28,31) 1.4354 -DE/DX = 0.0 ! ! R45 R(29,30) 1.3861 -DE/DX = 0.0 ! ! R46 R(29,40) 1.0841 -DE/DX = 0.0 ! ! R47 R(30,41) 1.0833 -DE/DX = 0.0 ! ! A1 A(22,1,23) 89.0272 -DE/DX = 0.0 ! ! A2 A(5,4,14) 106.9021 -DE/DX = 0.0 ! ! A3 A(11,6,12) 102.7875 -DE/DX = 0.0 ! ! A4 A(8,7,11) 102.7505 -DE/DX = 0.0 ! ! A5 A(7,8,12) 109.4206 -DE/DX = 0.0 ! ! A6 A(7,8,13) 120.0643 -DE/DX = 0.0 ! ! A7 A(12,8,13) 130.5009 -DE/DX = 0.0 ! ! A8 A(22,9,24) 111.7206 -DE/DX = 0.0 ! ! A9 A(6,11,7) 114.6443 -DE/DX = 0.0 ! ! A10 A(6,11,32) 123.6699 -DE/DX = 0.0 ! ! A11 A(7,11,32) 121.6857 -DE/DX = 0.0 ! ! A12 A(6,12,8) 110.395 -DE/DX = 0.0 ! ! A13 A(6,12,33) 126.7549 -DE/DX = 0.0 ! ! A14 A(8,12,33) 122.8498 -DE/DX = 0.0 ! ! A15 A(8,13,14) 110.3355 -DE/DX = 0.0 ! ! A16 A(8,13,42) 108.2213 -DE/DX = 0.0 ! ! A17 A(8,13,43) 109.149 -DE/DX = 0.0 ! ! A18 A(14,13,42) 112.3282 -DE/DX = 0.0 ! ! A19 A(14,13,43) 107.522 -DE/DX = 0.0 ! ! A20 A(42,13,43) 109.2423 -DE/DX = 0.0 ! ! A21 A(4,14,13) 113.161 -DE/DX = 0.0 ! ! A22 A(4,14,15) 115.0437 -DE/DX = 0.0 ! ! A23 A(4,14,21) 114.9719 -DE/DX = 0.0 ! ! A24 A(13,14,15) 121.2261 -DE/DX = 0.0 ! ! A25 A(13,14,21) 120.8964 -DE/DX = 0.0 ! ! A26 A(14,15,16) 116.2263 -DE/DX = 0.0 ! ! A27 A(14,15,20) 124.0885 -DE/DX = 0.0 ! ! A28 A(16,15,20) 111.6523 -DE/DX = 0.0 ! ! A29 A(16,15,21) 118.9407 -DE/DX = 0.0 ! ! A30 A(20,15,21) 119.9569 -DE/DX = 0.0 ! ! A31 A(15,16,17) 120.2727 -DE/DX = 0.0 ! ! A32 A(15,16,34) 119.2883 -DE/DX = 0.0 ! ! A33 A(17,16,34) 120.4319 -DE/DX = 0.0 ! ! A34 A(2,17,16) 120.8443 -DE/DX = 0.0 ! ! A35 A(2,17,18) 118.9408 -DE/DX = 0.0 ! ! A36 A(16,17,18) 119.2875 -DE/DX = 0.0 ! ! A37 A(17,18,19) 116.5088 -DE/DX = 0.0 ! ! A38 A(17,18,35) 118.2703 -DE/DX = 0.0 ! ! A39 A(19,18,35) 124.3269 -DE/DX = 0.0 ! ! A40 A(18,19,20) 122.1311 -DE/DX = 0.0 ! ! A41 A(3,20,15) 118.1618 -DE/DX = 0.0 ! ! A42 A(3,20,19) 121.2975 -DE/DX = 0.0 ! ! A43 A(15,20,19) 120.2179 -DE/DX = 0.0 ! ! A44 A(14,21,22) 125.6339 -DE/DX = 0.0 ! ! A45 A(14,21,36) 116.2068 -DE/DX = 0.0 ! ! A46 A(15,21,22) 122.2052 -DE/DX = 0.0 ! ! A47 A(15,21,36) 110.527 -DE/DX = 0.0 ! ! A48 A(22,21,36) 111.415 -DE/DX = 0.0 ! ! A49 A(1,22,9) 114.1465 -DE/DX = 0.0 ! ! A50 A(1,22,21) 125.808 -DE/DX = 0.0 ! ! A51 A(9,22,21) 120.04 -DE/DX = 0.0 ! ! A52 A(1,23,24) 110.696 -DE/DX = 0.0 ! ! A53 A(1,23,37) 120.4774 -DE/DX = 0.0 ! ! A54 A(24,23,37) 128.8231 -DE/DX = 0.0 ! ! A55 A(9,24,23) 114.4068 -DE/DX = 0.0 ! ! A56 A(9,24,25) 119.0466 -DE/DX = 0.0 ! ! A57 A(23,24,25) 126.5441 -DE/DX = 0.0 ! ! A58 A(24,25,26) 121.3962 -DE/DX = 0.0 ! ! A59 A(24,25,30) 119.6132 -DE/DX = 0.0 ! ! A60 A(26,25,30) 118.9906 -DE/DX = 0.0 ! ! A61 A(25,26,27) 120.7626 -DE/DX = 0.0 ! ! A62 A(25,26,38) 120.4359 -DE/DX = 0.0 ! ! A63 A(27,26,38) 118.7977 -DE/DX = 0.0 ! ! A64 A(26,27,28) 119.6873 -DE/DX = 0.0 ! ! A65 A(26,27,39) 120.2982 -DE/DX = 0.0 ! ! A66 A(28,27,39) 120.0135 -DE/DX = 0.0 ! ! A67 A(27,28,29) 120.1063 -DE/DX = 0.0 ! ! A68 A(27,28,31) 119.9002 -DE/DX = 0.0 ! ! A69 A(29,28,31) 119.9932 -DE/DX = 0.0 ! ! A70 A(28,29,30) 119.6985 -DE/DX = 0.0 ! ! A71 A(28,29,40) 120.0014 -DE/DX = 0.0 ! ! A72 A(30,29,40) 120.3001 -DE/DX = 0.0 ! ! A73 A(25,30,29) 120.7529 -DE/DX = 0.0 ! ! A74 A(25,30,41) 119.1247 -DE/DX = 0.0 ! ! A75 A(29,30,41) 120.1224 -DE/DX = 0.0 ! ! A76 L(10,31,28,39,-1) 179.9833 -DE/DX = 0.0 ! ! A77 L(10,31,28,39,-2) 180.0008 -DE/DX = 0.0 ! ! D1 D(23,1,22,9) 0.4326 -DE/DX = 0.0 ! ! D2 D(23,1,22,21) 179.5672 -DE/DX = 0.0 ! ! D3 D(22,1,23,24) -0.491 -DE/DX = 0.0 ! ! D4 D(22,1,23,37) 178.8904 -DE/DX = 0.0 ! ! D5 D(5,4,14,13) -48.6909 -DE/DX = 0.0 ! ! D6 D(5,4,14,15) 96.6203 -DE/DX = 0.0 ! ! D7 D(5,4,14,21) 166.6896 -DE/DX = 0.0 ! ! D8 D(12,6,11,7) -0.4647 -DE/DX = 0.0 ! ! D9 D(12,6,11,32) 179.5749 -DE/DX = 0.0 ! ! D10 D(11,6,12,8) 0.415 -DE/DX = 0.0 ! ! D11 D(11,6,12,33) -179.3877 -DE/DX = 0.0 ! ! D12 D(11,7,8,12) -0.0362 -DE/DX = 0.0 ! ! D13 D(11,7,8,13) 178.7311 -DE/DX = 0.0 ! ! D14 D(8,7,11,6) 0.317 -DE/DX = 0.0 ! ! D15 D(8,7,11,32) -179.7217 -DE/DX = 0.0 ! ! D16 D(7,8,12,6) -0.2532 -DE/DX = 0.0 ! ! D17 D(7,8,12,33) 179.5586 -DE/DX = 0.0 ! ! D18 D(13,8,12,6) -178.8502 -DE/DX = 0.0 ! ! D19 D(13,8,12,33) 0.9616 -DE/DX = 0.0 ! ! D20 D(7,8,13,14) -48.2336 -DE/DX = 0.0 ! ! D21 D(7,8,13,42) -171.5016 -DE/DX = 0.0 ! ! D22 D(7,8,13,43) 69.7088 -DE/DX = 0.0 ! ! D23 D(12,8,13,14) 130.2375 -DE/DX = 0.0 ! ! D24 D(12,8,13,42) 6.9695 -DE/DX = 0.0 ! ! D25 D(12,8,13,43) -111.8201 -DE/DX = 0.0 ! ! D26 D(24,9,22,1) -0.2449 -DE/DX = 0.0 ! ! D27 D(24,9,22,21) -179.4341 -DE/DX = 0.0 ! ! D28 D(22,9,24,23) -0.1502 -DE/DX = 0.0 ! ! D29 D(22,9,24,25) -179.6157 -DE/DX = 0.0 ! ! D30 D(8,13,14,4) 67.147 -DE/DX = 0.0 ! ! D31 D(8,13,14,15) -75.7704 -DE/DX = 0.0 ! ! D32 D(8,13,14,21) -150.5636 -DE/DX = 0.0 ! ! D33 D(42,13,14,4) -172.0082 -DE/DX = 0.0 ! ! D34 D(42,13,14,15) 45.0744 -DE/DX = 0.0 ! ! D35 D(42,13,14,21) -29.7189 -DE/DX = 0.0 ! ! D36 D(43,13,14,4) -51.791 -DE/DX = 0.0 ! ! D37 D(43,13,14,15) 165.2917 -DE/DX = 0.0 ! ! D38 D(43,13,14,21) 90.4984 -DE/DX = 0.0 ! ! D39 D(4,14,15,16) -1.9746 -DE/DX = 0.0 ! ! D40 D(4,14,15,20) -148.0782 -DE/DX = 0.0 ! ! D41 D(13,14,15,16) 140.2987 -DE/DX = 0.0 ! ! D42 D(13,14,15,20) -5.8049 -DE/DX = 0.0 ! ! D43 D(4,14,21,22) 4.5025 -DE/DX = 0.0 ! ! D44 D(4,14,21,36) 153.1008 -DE/DX = 0.0 ! ! D45 D(13,14,21,22) -137.1543 -DE/DX = 0.0 ! ! D46 D(13,14,21,36) 11.444 -DE/DX = 0.0 ! ! D47 D(14,15,16,17) -165.9473 -DE/DX = 0.0 ! ! D48 D(14,15,16,34) 15.0205 -DE/DX = 0.0 ! ! D49 D(20,15,16,17) -15.7444 -DE/DX = 0.0 ! ! D50 D(20,15,16,34) 165.2234 -DE/DX = 0.0 ! ! D51 D(21,15,16,17) 130.7094 -DE/DX = 0.0 ! ! D52 D(21,15,16,34) -48.3229 -DE/DX = 0.0 ! ! D53 D(14,15,20,3) 3.374 -DE/DX = 0.0 ! ! D54 D(14,15,20,19) 176.9361 -DE/DX = 0.0 ! ! D55 D(16,15,20,3) -144.0606 -DE/DX = 0.0 ! ! D56 D(16,15,20,19) 29.5015 -DE/DX = 0.0 ! ! D57 D(21,15,20,3) 69.8689 -DE/DX = 0.0 ! ! D58 D(21,15,20,19) -116.5691 -DE/DX = 0.0 ! ! D59 D(16,15,21,22) -12.8534 -DE/DX = 0.0 ! ! D60 D(16,15,21,36) -147.0083 -DE/DX = 0.0 ! ! D61 D(20,15,21,22) 130.7894 -DE/DX = 0.0 ! ! D62 D(20,15,21,36) -3.3655 -DE/DX = 0.0 ! ! D63 D(15,16,17,2) 179.4521 -DE/DX = 0.0 ! ! D64 D(15,16,17,18) -11.6847 -DE/DX = 0.0 ! ! D65 D(34,16,17,2) -1.5268 -DE/DX = 0.0 ! ! D66 D(34,16,17,18) 167.3364 -DE/DX = 0.0 ! ! D67 D(2,17,18,19) -162.5873 -DE/DX = 0.0 ! ! D68 D(2,17,18,35) 27.7597 -DE/DX = 0.0 ! ! D69 D(16,17,18,19) 28.3362 -DE/DX = 0.0 ! ! D70 D(16,17,18,35) -141.3168 -DE/DX = 0.0 ! ! D71 D(17,18,19,20) -14.8863 -DE/DX = 0.0 ! ! D72 D(35,18,19,20) 154.0707 -DE/DX = 0.0 ! ! D73 D(18,19,20,3) 158.7562 -DE/DX = 0.0 ! ! D74 D(18,19,20,15) -14.6005 -DE/DX = 0.0 ! ! D75 D(14,21,22,1) -3.9632 -DE/DX = 0.0 ! ! D76 D(14,21,22,9) 175.1245 -DE/DX = 0.0 ! ! D77 D(15,21,22,1) 72.3766 -DE/DX = 0.0 ! ! D78 D(15,21,22,9) -108.5357 -DE/DX = 0.0 ! ! D79 D(36,21,22,1) -153.8213 -DE/DX = 0.0 ! ! D80 D(36,21,22,9) 25.2664 -DE/DX = 0.0 ! ! D81 D(1,23,24,9) 0.4731 -DE/DX = 0.0 ! ! D82 D(1,23,24,25) 179.8915 -DE/DX = 0.0 ! ! D83 D(37,23,24,9) -178.8426 -DE/DX = 0.0 ! ! D84 D(37,23,24,25) 0.5757 -DE/DX = 0.0 ! ! D85 D(9,24,25,26) -169.2026 -DE/DX = 0.0 ! ! D86 D(9,24,25,30) 10.824 -DE/DX = 0.0 ! ! D87 D(23,24,25,26) 11.4033 -DE/DX = 0.0 ! ! D88 D(23,24,25,30) -168.5701 -DE/DX = 0.0 ! ! D89 D(24,25,26,27) -179.4668 -DE/DX = 0.0 ! ! D90 D(24,25,26,38) 1.25 -DE/DX = 0.0 ! ! D91 D(30,25,26,27) 0.5067 -DE/DX = 0.0 ! ! D92 D(30,25,26,38) -178.7764 -DE/DX = 0.0 ! ! D93 D(24,25,30,29) 179.5795 -DE/DX = 0.0 ! ! D94 D(24,25,30,41) -0.3619 -DE/DX = 0.0 ! ! D95 D(26,25,30,29) -0.3945 -DE/DX = 0.0 ! ! D96 D(26,25,30,41) 179.664 -DE/DX = 0.0 ! ! D97 D(25,26,27,28) -0.2736 -DE/DX = 0.0 ! ! D98 D(25,26,27,39) -179.9145 -DE/DX = 0.0 ! ! D99 D(38,26,27,28) 179.0211 -DE/DX = 0.0 ! ! D100 D(38,26,27,39) -0.6198 -DE/DX = 0.0 ! ! D101 D(26,27,28,29) -0.0774 -DE/DX = 0.0 ! ! D102 D(26,27,28,31) -179.8824 -DE/DX = 0.0 ! ! D103 D(39,27,28,29) 179.5645 -DE/DX = 0.0 ! ! D104 D(39,27,28,31) -0.2405 -DE/DX = 0.0 ! ! D105 D(27,28,29,30) 0.1878 -DE/DX = 0.0 ! ! D106 D(27,28,29,40) -179.9106 -DE/DX = 0.0 ! ! D107 D(31,28,29,30) 179.9926 -DE/DX = 0.0 ! ! D108 D(31,28,29,40) -0.1059 -DE/DX = 0.0 ! ! D109 D(28,29,30,25) 0.0515 -DE/DX = 0.0 ! ! D110 D(28,29,30,41) 179.9923 -DE/DX = 0.0 ! ! D111 D(40,29,30,25) -179.8498 -DE/DX = 0.0 ! ! D112 D(40,29,30,41) 0.0911 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.698616 5.255622 7.297025 2 9 0 -1.098352 8.020848 3.889217 3 9 0 3.916380 9.708280 4.006332 4 8 0 3.114793 5.639115 4.848447 5 1 0 3.293432 5.419490 3.912405 6 7 0 5.245586 7.458530 0.932360 7 7 0 4.379176 6.034009 2.446618 8 7 0 4.970327 7.082091 3.068864 9 7 0 2.057543 7.509884 8.469822 10 7 0 -0.507677 9.397691 15.390495 11 6 0 4.568147 6.309406 1.168455 12 6 0 5.475842 7.918195 2.150805 13 6 0 4.955344 7.170371 4.518996 14 6 0 3.553386 6.928335 5.047696 15 6 0 2.441470 8.032679 4.942326 16 6 0 1.081352 7.560682 4.600085 17 6 0 0.135993 8.437667 4.212808 18 6 0 0.376360 9.857387 4.376359 19 6 0 1.664937 10.258627 4.339083 20 6 0 2.680443 9.398545 4.454173 21 6 0 3.101068 7.551035 6.299580 22 6 0 2.320453 6.882265 7.360412 23 6 0 1.044203 5.475819 8.866489 24 6 0 1.333867 6.725488 9.339875 25 6 0 0.939465 7.282819 10.648348 26 6 0 0.403361 6.470801 11.655532 27 6 0 0.027317 7.009771 12.875249 28 6 0 0.189763 8.380486 13.107049 29 6 0 0.730914 9.201239 12.111678 30 6 0 1.101415 8.651347 10.894509 31 6 0 -0.195950 8.943280 14.369979 32 1 0 4.204437 5.657427 0.387766 33 1 0 5.989672 8.831480 2.410316 34 1 0 0.851259 6.506400 4.679732 35 1 0 -0.454259 10.488440 4.687137 36 1 0 3.741199 8.326397 6.707724 37 1 0 0.481620 4.685478 9.341280 38 1 0 0.286095 5.404495 11.497208 39 1 0 -0.385569 6.374031 13.650065 40 1 0 0.857325 10.262443 12.293564 41 1 0 1.521032 9.280566 10.118859 42 1 0 5.341377 8.145057 4.803998 43 1 0 5.601836 6.391977 4.932278 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.204101 0.000000 3 F 5.964336 5.292323 0.000000 4 O 2.854498 4.933899 4.231998 0.000000 5 H 3.745123 5.104446 4.334813 0.977917 0.000000 6 N 7.612015 7.021734 4.034534 4.815215 4.104785 7 N 5.596225 6.002661 4.018352 2.742880 1.924839 8 N 5.649551 6.195410 2.981027 2.948237 2.507545 9 N 2.566316 5.585938 5.311400 4.210927 5.164031 10 N 9.355679 11.598448 12.217525 11.763671 12.728750 11 C 6.848652 6.514659 4.475565 4.012963 3.153745 12 C 6.916670 6.800930 3.013189 4.248063 3.756285 13 C 4.689348 6.145499 2.789848 2.416798 2.489074 14 C 3.361193 4.916739 2.990702 1.376282 1.906063 15 C 3.715977 3.693172 2.420554 2.488237 2.935189 16 C 3.601083 2.338417 3.605843 2.808733 3.154506 17 C 4.698893 1.342407 3.993547 4.136324 4.378248 18 C 5.608467 2.405194 3.562429 5.051307 5.330994 19 C 5.812110 3.584104 2.341495 4.868411 5.123602 20 C 5.119532 4.061590 1.350569 3.804921 4.062284 21 C 2.868918 4.864741 3.252295 2.400294 3.206102 22 C 1.742603 5.003378 4.667248 2.913137 3.869774 23 C 1.714631 5.986731 7.055795 4.523125 5.441061 24 C 2.542986 6.107644 6.634237 4.952254 5.916329 25 C 3.989637 7.098115 7.672109 6.408796 7.374692 26 C 4.706477 8.060610 9.018472 7.374277 8.331493 27 C 6.081683 9.112529 10.053082 8.708660 9.671043 28 C 6.767406 9.314344 9.923395 9.180164 10.146021 29 C 6.299621 8.505786 8.723584 8.433631 9.385958 30 C 4.982919 7.369574 7.515858 7.048552 7.999976 31 C 8.198468 10.559905 11.175942 10.608398 11.573839 32 H 7.360601 6.779785 5.439339 4.591877 3.648236 33 H 7.421580 7.285901 2.759453 4.939698 4.600833 34 H 3.022033 2.592190 4.483355 2.429863 2.781075 35 H 6.231274 2.672180 4.491618 6.023297 6.351351 36 H 3.734846 5.608796 3.039376 3.327278 4.057636 37 H 2.446450 6.583767 8.092452 5.294201 6.157738 38 H 4.433837 8.163548 9.370953 7.229287 8.159260 39 H 6.779070 9.924426 11.073643 9.500585 10.453144 40 H 7.123301 8.915294 8.851165 9.049922 9.981615 41 H 4.918786 6.874336 6.579029 6.601324 7.521262 42 H 5.275768 6.505564 2.260654 3.352522 3.523881 43 H 4.703026 6.973787 3.833537 2.599848 2.704552 6 7 8 9 10 6 N 0.000000 7 N 2.252311 0.000000 8 N 2.186807 1.354668 0.000000 9 N 8.184106 6.621720 6.151233 0.000000 10 N 15.681137 14.238668 13.681854 7.618391 0.000000 11 C 1.354677 1.321081 2.090537 7.813721 15.413238 12 C 1.322467 2.200077 1.340690 7.195934 14.604137 13 C 3.609881 2.432702 1.452894 4.911369 12.369117 14 C 4.481143 2.871821 2.438676 3.779774 11.382594 15 C 4.926717 3.738709 3.287643 3.586634 10.941891 16 C 5.550089 4.224192 4.206877 3.991290 11.060405 17 C 6.150447 5.186676 5.149465 4.761859 11.237288 18 C 6.428453 5.862138 5.524161 5.009351 11.059116 19 C 5.680436 5.366183 4.757041 4.977222 11.295804 20 C 4.769359 4.270372 3.539577 4.481125 11.391543 21 C 5.780533 4.333618 3.761856 2.408442 9.953790 22 C 7.085785 5.394743 5.047688 1.301468 8.877383 23 C 9.194192 7.255919 7.183802 2.306864 7.768660 24 C 9.301892 7.567631 7.257863 1.376944 6.866001 25 C 10.628922 8.981064 8.587008 2.459193 5.390257 26 C 11.807166 10.040019 9.744830 3.736945 4.831835 27 C 13.040872 11.342272 10.981975 4.876446 3.509251 28 C 13.214931 11.691960 11.193962 5.074487 2.595237 29 C 12.181808 10.805302 10.209598 4.228917 3.510462 30 C 10.855477 9.431916 8.869710 2.845386 4.833229 31 C 14.573415 13.098175 12.564619 6.476474 1.159791 32 H 2.150476 2.100290 3.131220 8.565068 16.164018 33 H 2.150119 3.228136 2.129111 7.343424 14.526569 34 H 5.853159 4.201923 4.460162 4.102059 11.177062 35 H 7.467727 6.944349 6.606675 5.430437 10.758925 36 H 6.030854 4.880479 4.037370 2.570288 9.725798 37 H 10.054607 8.034042 8.076846 3.349663 7.731537 38 H 11.850385 9.953028 9.787407 4.090936 5.633239 39 H 13.950845 12.179312 11.880606 5.838996 3.490921 40 H 12.497829 11.280312 10.588981 4.861903 3.493138 41 H 10.078883 8.807520 8.150666 2.478403 5.649737 42 H 3.933202 3.307506 2.068397 4.962386 12.159542 43 H 4.154973 2.793124 2.085035 5.130881 12.479374 11 12 13 14 15 11 C 0.000000 12 C 2.092157 0.000000 13 C 3.480992 2.537418 0.000000 14 C 4.057256 3.614919 1.517758 0.000000 15 C 4.662030 4.124695 2.691160 1.570680 0.000000 16 C 5.049705 5.043643 3.894449 2.590593 1.479808 17 C 5.782869 5.747670 4.992588 3.828015 2.451823 18 C 6.360023 5.892222 5.311073 4.373047 2.813283 19 C 5.837624 4.978873 4.516245 3.893484 2.433465 20 C 4.888982 3.912952 3.184985 2.686305 1.470031 21 C 5.479270 4.794444 2.598792 1.469544 1.584042 22 C 6.612158 6.178159 3.885782 2.621241 2.680530 23 C 8.507219 8.408629 6.088450 4.794682 4.887631 24 C 8.798056 8.382198 6.045981 4.836342 4.719530 25 C 10.197217 9.653531 7.328634 6.190763 5.947856 26 C 11.284958 10.870366 8.493532 7.334541 7.187523 27 C 12.576115 12.063390 9.702485 8.585475 8.354984 28 C 12.883697 12.173563 9.895948 8.853015 8.476666 29 C 11.951618 11.107634 8.922950 7.939287 7.462650 30 C 10.587683 9.804361 7.595605 6.570095 6.132453 31 C 14.279851 13.510302 11.257038 10.248048 9.831878 32 H 1.080203 3.136216 4.463174 4.873810 5.430828 33 H 3.150208 1.079563 2.876743 4.063647 4.431579 34 H 5.116946 5.456686 4.160554 2.759515 2.219742 35 H 7.420917 6.943000 6.348358 5.372669 3.805408 36 H 5.952780 4.892967 2.757004 2.178427 2.211831 37 H 9.280728 9.332505 7.031594 5.735941 5.864773 38 H 11.217752 10.982141 8.579955 7.388740 7.383730 39 H 13.428852 12.998984 10.608295 9.477520 9.304192 40 H 12.375974 11.388668 9.316575 8.419479 7.843600 41 H 9.910723 8.999248 6.899702 5.948121 5.403788 42 H 4.145440 2.666268 1.086398 2.176399 2.905379 43 H 3.904061 3.175187 1.093001 2.120648 3.560887 16 17 18 19 20 16 C 0.000000 17 C 1.346399 0.000000 18 C 2.412866 1.449183 0.000000 19 C 2.772653 2.381074 1.350117 0.000000 20 C 2.440517 2.730526 2.350616 1.335754 0.000000 21 C 2.639626 3.732613 4.054883 3.638279 2.644947 22 C 3.100810 4.135040 4.640628 4.577986 3.861022 23 C 4.748708 5.590539 6.309154 6.614980 6.126466 24 C 4.819431 5.536539 5.946605 6.131933 5.729623 25 C 6.056304 6.587519 6.803186 7.013456 6.773116 26 C 7.171251 7.702868 8.028453 8.334844 8.100393 27 C 8.360193 8.780010 8.970056 9.279171 9.146576 28 C 8.592755 8.894587 8.856693 9.087397 9.061578 29 C 7.696639 7.957959 7.771191 7.899601 7.904238 30 C 6.388249 6.754467 6.668323 6.773073 6.673048 31 C 9.949568 10.175164 10.051646 10.286492 10.334608 32 H 5.578501 6.238023 6.942818 6.575182 5.731857 33 H 5.522828 6.137559 6.035485 4.945727 3.930637 34 H 1.082034 2.111733 3.398041 3.854520 3.429475 35 H 3.307181 2.186105 1.088457 2.159849 3.326936 36 H 3.478972 4.385715 4.370508 3.695245 2.711678 37 H 5.577221 6.363929 7.170088 7.581702 7.136640 38 H 7.269929 7.892093 8.398982 8.758000 8.443321 39 H 9.244573 9.674319 9.935590 10.295099 10.154435 40 H 8.157163 8.315572 7.942137 7.995375 8.094821 41 H 5.797256 6.124561 5.883818 5.863713 5.783323 42 H 4.304752 5.247014 5.269379 4.266092 2.962124 43 H 4.680919 5.880300 6.294737 5.549958 4.219309 21 22 23 24 25 21 C 0.000000 22 C 1.477153 0.000000 23 C 3.889246 2.423875 0.000000 24 C 3.612191 2.217251 1.367359 0.000000 25 C 4.863769 3.588606 2.539929 1.475897 0.000000 26 C 6.093501 4.721504 3.029758 2.508581 1.400429 27 C 7.278760 5.973957 4.411035 3.779784 2.421913 28 C 7.450190 6.309385 5.210519 4.270784 2.795020 29 C 6.490092 5.520761 4.950571 3.765075 2.421810 30 C 5.130563 4.135885 3.768304 2.485931 1.399889 31 C 8.828365 7.727490 6.621909 5.706216 4.230466 32 H 6.304975 7.325805 9.050348 9.461563 10.889512 33 H 5.010982 6.462667 8.797744 8.609908 9.786118 34 H 2.962568 3.079911 4.316046 4.690185 6.019550 35 H 4.885557 5.277303 6.696173 6.245412 6.910463 36 H 1.085143 2.128389 4.478822 3.909779 4.946442 37 H 4.932024 3.482960 1.080076 2.210875 2.943506 38 H 6.288644 4.841021 2.738704 2.738053 2.162304 39 H 8.220196 6.865901 5.072833 4.653786 3.404691 40 H 6.950825 6.156487 5.889952 4.632648 3.404650 41 H 4.480478 3.741651 4.033844 2.677736 2.146991 42 H 2.758371 4.154020 6.488017 6.216871 7.367273 43 H 3.076811 4.111410 6.090105 6.144403 7.429990 26 27 28 29 30 26 C 0.000000 27 C 1.385499 0.000000 28 C 2.408199 1.399635 0.000000 29 C 2.787589 2.425000 1.399015 0.000000 30 C 2.412719 2.787793 2.408279 1.386057 0.000000 31 C 3.720289 2.454083 1.435446 2.454699 3.721193 32 H 11.919409 13.236858 13.612965 12.730832 11.357110 33 H 11.056840 12.181262 12.176307 11.041181 9.793316 34 H 6.990255 8.252197 8.658489 7.906355 6.579272 35 H 8.089219 8.909446 8.703628 7.627930 6.657815 36 H 6.250216 7.318798 7.318947 6.247390 4.960163 37 H 2.923913 4.254136 5.283870 5.303711 4.304042 38 H 1.084356 2.131402 3.384877 3.871783 3.401476 39 H 2.147077 1.083965 2.156788 3.406799 3.871741 40 H 3.871655 3.406926 2.156191 1.084074 2.147689 41 H 3.391951 3.871096 3.392890 2.145205 1.083341 42 H 8.609916 9.730016 9.774211 8.704830 7.438275 43 H 8.498970 9.723565 10.003578 9.119299 7.804277 31 32 33 34 35 31 C 0.000000 32 H 15.022068 0.000000 33 H 13.465065 4.165620 0.000000 34 H 10.046687 5.512308 6.079436 0.000000 35 H 9.808755 7.970366 7.032331 4.190594 0.000000 36 H 8.636657 6.876035 4.876316 3.972014 5.134108 37 H 6.623881 9.745227 9.775798 5.018208 7.497418 38 H 4.583469 11.782914 11.262621 6.929038 8.530632 39 H 2.674934 14.052411 13.153506 9.056166 9.862411 40 H 2.676019 13.196869 11.227967 8.489896 7.721985 41 H 4.597153 10.724830 8.921438 6.142369 5.904603 42 H 11.081839 5.194617 2.573165 4.781402 6.252559 43 H 11.366339 4.810912 3.530140 4.758661 7.315558 36 37 38 39 40 36 H 0.000000 37 H 5.551284 0.000000 38 H 6.588961 2.281061 0.000000 39 H 8.308914 4.708382 2.454777 0.000000 40 H 6.577736 6.321366 4.955819 4.301701 0.000000 41 H 4.180362 4.774917 4.295211 4.955047 2.476677 42 H 2.493517 7.494855 8.824149 10.685848 8.982407 43 H 3.218098 6.969077 8.504735 10.575876 9.574937 41 42 43 41 H 0.000000 42 H 6.643204 0.000000 43 H 7.203994 1.776959 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3249909 0.0642610 0.0618947 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -89.09514 -24.85634 -24.84490 -19.30638 -14.56283 Alpha occ. eigenvalues -- -14.50050 -14.46969 -14.46276 -14.45932 -10.41615 Alpha occ. eigenvalues -- -10.41041 -10.39841 -10.39142 -10.38245 -10.37341 Alpha occ. eigenvalues -- -10.36408 -10.36366 -10.36114 -10.35436 -10.35346 Alpha occ. eigenvalues -- -10.35257 -10.34432 -10.34016 -10.33904 -10.33138 Alpha occ. eigenvalues -- -10.33034 -10.32825 -10.32381 -10.31940 -10.29099 Alpha occ. eigenvalues -- -8.11382 -6.06301 -6.05918 -6.05615 -1.34239 Alpha occ. eigenvalues -- -1.33393 -1.20828 -1.17648 -1.08931 -1.02666 Alpha occ. eigenvalues -- -1.01766 -1.01152 -0.98476 -0.96483 -0.95176 Alpha occ. eigenvalues -- -0.91597 -0.90993 -0.86986 -0.86598 -0.85907 Alpha occ. eigenvalues -- -0.85241 -0.82109 -0.76190 -0.74694 -0.74122 Alpha occ. eigenvalues -- -0.72442 -0.72199 -0.71734 -0.70674 -0.67866 Alpha occ. eigenvalues -- -0.66508 -0.65632 -0.65408 -0.64477 -0.63182 Alpha occ. eigenvalues -- -0.62940 -0.61256 -0.60458 -0.58775 -0.58363 Alpha occ. eigenvalues -- -0.57579 -0.56761 -0.56129 -0.55758 -0.55386 Alpha occ. eigenvalues -- -0.54328 -0.53630 -0.53316 -0.52714 -0.52654 Alpha occ. eigenvalues -- -0.52389 -0.51208 -0.50635 -0.49847 -0.49637 Alpha occ. eigenvalues -- -0.49180 -0.47709 -0.46870 -0.46726 -0.46228 Alpha occ. eigenvalues -- -0.45723 -0.45304 -0.44490 -0.44175 -0.42189 Alpha occ. eigenvalues -- -0.41761 -0.41168 -0.38807 -0.38217 -0.38110 Alpha occ. eigenvalues -- -0.37625 -0.36924 -0.36419 -0.35501 -0.35064 Alpha occ. eigenvalues -- -0.32923 -0.30947 -0.29158 Alpha virt. eigenvalues -- -0.03604 -0.00197 0.03331 0.05163 0.06388 Alpha virt. eigenvalues -- 0.08136 0.09553 0.10665 0.10819 0.11454 Alpha virt. eigenvalues -- 0.13265 0.14975 0.16381 0.17368 0.18128 Alpha virt. eigenvalues -- 0.18361 0.19342 0.20182 0.20789 0.21219 Alpha virt. eigenvalues -- 0.21672 0.22541 0.23012 0.23908 0.24052 Alpha virt. eigenvalues -- 0.24394 0.25157 0.25864 0.26123 0.27053 Alpha virt. eigenvalues -- 0.27459 0.27880 0.28211 0.28971 0.30937 Alpha virt. eigenvalues -- 0.31069 0.32031 0.32314 0.32670 0.33178 Alpha virt. eigenvalues -- 0.34736 0.35417 0.37111 0.37597 0.38082 Alpha virt. eigenvalues -- 0.39928 0.40381 0.40701 0.42346 0.43137 Alpha virt. eigenvalues -- 0.43412 0.44641 0.45845 0.47152 0.47637 Alpha virt. eigenvalues -- 0.48309 0.49877 0.51111 0.52900 0.54162 Alpha virt. eigenvalues -- 0.55120 0.56030 0.57235 0.57662 0.57784 Alpha virt. eigenvalues -- 0.58610 0.59154 0.59576 0.60310 0.60911 Alpha virt. eigenvalues -- 0.61640 0.61925 0.62127 0.62762 0.62895 Alpha virt. eigenvalues -- 0.63457 0.63741 0.64042 0.65008 0.65457 Alpha virt. eigenvalues -- 0.66035 0.66271 0.66730 0.67190 0.67597 Alpha virt. eigenvalues -- 0.68033 0.68318 0.68479 0.69817 0.70436 Alpha virt. eigenvalues -- 0.71061 0.71151 0.72528 0.72888 0.73365 Alpha virt. eigenvalues -- 0.73481 0.73872 0.74358 0.74752 0.75730 Alpha virt. eigenvalues -- 0.76025 0.76882 0.77603 0.78652 0.79214 Alpha virt. eigenvalues -- 0.80025 0.80473 0.81805 0.82268 0.83735 Alpha virt. eigenvalues -- 0.84068 0.84566 0.85657 0.86188 0.86426 Alpha virt. eigenvalues -- 0.86691 0.87500 0.87698 0.87874 0.89467 Alpha virt. eigenvalues -- 0.90143 0.90837 0.90938 0.91328 0.91989 Alpha virt. eigenvalues -- 0.92395 0.92750 0.93174 0.93878 0.94232 Alpha virt. eigenvalues -- 0.94515 0.95136 0.95741 0.96367 0.97084 Alpha virt. eigenvalues -- 0.97504 0.98738 0.99361 0.99689 1.00773 Alpha virt. eigenvalues -- 1.01150 1.02004 1.02836 1.03944 1.04920 Alpha virt. eigenvalues -- 1.06283 1.07024 1.07716 1.08215 1.08705 Alpha virt. eigenvalues -- 1.09712 1.10926 1.11372 1.12075 1.12988 Alpha virt. eigenvalues -- 1.15606 1.17967 1.18854 1.19041 1.19297 Alpha virt. eigenvalues -- 1.21667 1.22779 1.23272 1.25099 1.26256 Alpha virt. eigenvalues -- 1.27520 1.27802 1.28500 1.29141 1.30320 Alpha virt. eigenvalues -- 1.31107 1.31628 1.33059 1.33356 1.35496 Alpha virt. eigenvalues -- 1.36811 1.37577 1.39154 1.39671 1.40161 Alpha virt. eigenvalues -- 1.41489 1.42566 1.42657 1.43234 1.44223 Alpha virt. eigenvalues -- 1.45152 1.45300 1.45889 1.45994 1.47650 Alpha virt. eigenvalues -- 1.48197 1.49260 1.49619 1.50353 1.50976 Alpha virt. eigenvalues -- 1.51297 1.53100 1.53510 1.55145 1.56404 Alpha virt. eigenvalues -- 1.57050 1.57703 1.59298 1.59707 1.60026 Alpha virt. eigenvalues -- 1.60198 1.60986 1.61212 1.62451 1.64475 Alpha virt. eigenvalues -- 1.66204 1.69290 1.70953 1.73044 1.73543 Alpha virt. eigenvalues -- 1.73829 1.74915 1.76615 1.79357 1.80136 Alpha virt. eigenvalues -- 1.80482 1.81692 1.83239 1.83604 1.85213 Alpha virt. eigenvalues -- 1.85814 1.86821 1.88020 1.88404 1.88756 Alpha virt. eigenvalues -- 1.89177 1.90114 1.90980 1.91180 1.93303 Alpha virt. eigenvalues -- 1.94718 1.95051 1.95803 1.96394 1.97799 Alpha virt. eigenvalues -- 1.98144 1.99744 1.99798 2.00641 2.01107 Alpha virt. eigenvalues -- 2.01961 2.02239 2.02669 2.03721 2.04809 Alpha virt. eigenvalues -- 2.04953 2.05318 2.06016 2.06699 2.07783 Alpha virt. eigenvalues -- 2.08506 2.09054 2.09651 2.10487 2.11612 Alpha virt. eigenvalues -- 2.12457 2.14195 2.14788 2.15107 2.16563 Alpha virt. eigenvalues -- 2.18012 2.18706 2.19375 2.20036 2.20402 Alpha virt. eigenvalues -- 2.21977 2.23216 2.23912 2.25773 2.26179 Alpha virt. eigenvalues -- 2.27927 2.28042 2.29431 2.30833 2.32189 Alpha virt. eigenvalues -- 2.33651 2.34645 2.35558 2.36106 2.36416 Alpha virt. eigenvalues -- 2.36967 2.38106 2.38499 2.38651 2.40649 Alpha virt. eigenvalues -- 2.41831 2.43902 2.44264 2.45374 2.46463 Alpha virt. eigenvalues -- 2.47135 2.47739 2.48543 2.49116 2.49735 Alpha virt. eigenvalues -- 2.50627 2.52457 2.53208 2.53660 2.55260 Alpha virt. eigenvalues -- 2.55770 2.56480 2.57087 2.57748 2.57995 Alpha virt. eigenvalues -- 2.58742 2.61225 2.61641 2.62062 2.64419 Alpha virt. eigenvalues -- 2.65136 2.65930 2.66551 2.67373 2.67484 Alpha virt. eigenvalues -- 2.68101 2.69008 2.70221 2.70462 2.70752 Alpha virt. eigenvalues -- 2.71967 2.72576 2.73111 2.74885 2.75516 Alpha virt. eigenvalues -- 2.75768 2.77068 2.78169 2.78558 2.81598 Alpha virt. eigenvalues -- 2.82126 2.83824 2.84961 2.85706 2.87213 Alpha virt. eigenvalues -- 2.88573 2.91182 2.91597 2.91907 2.93662 Alpha virt. eigenvalues -- 2.94347 2.95422 2.97664 2.98351 3.00959 Alpha virt. eigenvalues -- 3.03128 3.04916 3.05611 3.10438 3.12451 Alpha virt. eigenvalues -- 3.13375 3.13653 3.14181 3.17206 3.18248 Alpha virt. eigenvalues -- 3.20491 3.24142 3.26356 3.27343 3.27935 Alpha virt. eigenvalues -- 3.34070 3.34873 3.35111 3.38672 3.45067 Alpha virt. eigenvalues -- 3.48181 3.49425 3.51230 3.53981 3.55981 Alpha virt. eigenvalues -- 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-0.000000 0.000000 -0.033976 9 N 0.003892 0.000022 0.000001 -0.000004 0.015642 -0.000003 10 N 0.000000 -0.000000 0.000523 0.000510 -0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000213 12 C -0.000000 -0.000000 0.000000 -0.000000 0.000000 -0.002080 13 C 0.000000 0.000000 0.000000 0.000000 -0.000000 0.384467 14 C -0.000002 -0.000000 -0.000000 -0.000000 0.000001 -0.026679 15 C 0.000000 -0.000000 -0.000000 -0.000000 -0.000000 -0.000646 16 C -0.000002 0.000000 -0.000000 0.000000 0.000000 -0.000190 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 -0.000008 19 C 0.000000 -0.000000 -0.000000 -0.000000 0.000000 0.000104 20 C -0.000000 0.000000 -0.000000 0.000000 -0.000000 -0.000518 21 C -0.000059 0.000000 0.000000 -0.000000 -0.000025 0.000854 22 C 0.001983 -0.000002 -0.000000 0.000000 -0.000284 0.000252 23 C 0.364093 0.004358 0.000003 0.000001 0.000573 -0.000000 24 C -0.004966 -0.009206 -0.000150 -0.000145 -0.009589 0.000000 25 C -0.004976 -0.033626 0.002222 0.002413 -0.038389 0.000000 26 C 0.002361 0.376103 -0.025703 0.000451 0.003987 -0.000000 27 C 0.000088 -0.029928 0.381258 0.003447 0.000437 -0.000000 28 C 0.000000 0.003048 -0.037502 -0.038353 0.003190 0.000000 29 C 0.000002 0.000485 0.003385 0.381905 -0.032068 -0.000000 30 C -0.000190 0.004108 0.000500 -0.025780 0.379860 -0.000000 31 C 0.000000 -0.000187 -0.004098 -0.004233 -0.000171 0.000000 32 H 0.000000 -0.000000 0.000000 0.000000 -0.000000 0.000004 33 H -0.000000 0.000000 0.000000 0.000000 -0.000000 0.001045 34 H 0.000000 0.000000 -0.000000 0.000000 -0.000000 -0.000011 35 H 0.000000 -0.000000 0.000000 -0.000000 0.000000 0.000000 36 H 0.000001 0.000000 0.000000 -0.000000 0.000054 0.001351 37 H 0.463235 0.001853 -0.000001 0.000000 -0.000008 0.000000 38 H 0.001853 0.534380 -0.003716 0.000013 -0.000118 0.000000 39 H -0.000001 -0.003716 0.511205 -0.000117 0.000013 0.000000 40 H 0.000000 0.000013 -0.000117 0.511826 -0.003685 0.000000 41 H -0.000008 -0.000118 0.000013 -0.003685 0.517435 0.000000 42 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.492934 43 H 0.000000 -0.000000 0.000000 -0.000000 -0.000000 -0.018809 43 1 S 0.000054 2 F -0.000000 3 F 0.000283 4 O 0.000128 5 H 0.000100 6 N -0.000133 7 N 0.000242 8 N -0.040848 9 N -0.000002 10 N 0.000000 11 C 0.000110 12 C 0.000908 13 C 0.388471 14 C -0.041188 15 C 0.005048 16 C -0.000072 17 C 0.000000 18 C -0.000000 19 C 0.000002 20 C 0.000076 21 C -0.003697 22 C -0.000056 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 -0.000008 34 H -0.000007 35 H -0.000000 36 H 0.000527 37 H 0.000000 38 H -0.000000 39 H 0.000000 40 H -0.000000 41 H -0.000000 42 H -0.018809 43 H 0.507856 Mulliken charges: 1 1 S 0.324905 2 F -0.299530 3 F -0.288104 4 O -0.570474 5 H 0.365707 6 N -0.507950 7 N -0.334428 8 N -0.263394 9 N -0.489049 10 N -0.508516 11 C 0.211497 12 C 0.272239 13 C -0.110845 14 C 0.316068 15 C -0.139989 16 C -0.145553 17 C 0.337427 18 C -0.177166 19 C -0.155441 20 C 0.346700 21 C -0.164793 22 C 0.093812 23 C -0.390295 24 C 0.256692 25 C 0.070271 26 C -0.158776 27 C -0.120637 28 C 0.046492 29 C -0.115823 30 C -0.148438 31 C 0.264176 32 H 0.178850 33 H 0.201482 34 H 0.175786 35 H 0.171891 36 H 0.208771 37 H 0.199180 38 H 0.152420 39 H 0.172175 40 H 0.171751 41 H 0.163049 42 H 0.186843 43 H 0.201015 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 0.324905 2 F -0.299530 3 F -0.288104 4 O -0.204767 6 N -0.507950 7 N -0.334428 8 N -0.263394 9 N -0.489049 10 N -0.508516 11 C 0.390347 12 C 0.473721 13 C 0.277014 14 C 0.316068 15 C -0.139989 16 C 0.030232 17 C 0.337427 18 C -0.005274 19 C -0.155441 20 C 0.346700 21 C 0.043978 22 C 0.093812 23 C -0.191115 24 C 0.256692 25 C 0.070271 26 C -0.006357 27 C 0.051538 28 C 0.046492 29 C 0.055928 30 C 0.014611 31 C 0.264176 Electronic spatial extent (au): = 100010.3550 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 3.5573 Y= -5.3046 Z= -2.7735 Tot= 6.9632 Quadrupole moment (field-independent basis, Debye-Ang): XX= -155.2350 YY= -253.6729 ZZ= -291.4892 XY= 26.5996 XZ= 34.6743 YZ= -72.4856 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 78.2307 YY= -20.2072 ZZ= -58.0235 XY= 26.5996 XZ= 34.6743 YZ= -72.4856 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -933.4583 YYY= -4893.7810 ZZZ= -6176.3443 XYY= -171.9522 XXY= -1162.7789 XXZ= -1069.9970 XZZ= -90.5451 YZZ= -2927.2878 YYZ= -2134.5055 XYZ= 308.8785 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -7262.1511 YYYY= -72444.2068 ZZZZ= -114648.5055 XXXY= -6624.6762 XXXZ= -3734.2512 YYYX= -6670.9150 YYYZ= -37848.1369 ZZZX= -1723.5414 ZZZY= -57840.0649 XXYY= -10447.5191 XXZZ= -12153.6156 YYZZ= -39135.1763 XXYZ= -8114.5161 YYXZ= 1062.2020 ZZXY= 96.5615 N-N= 2.862973828573D+03 E-N=-9.831958156377D+03 KE= 1.741409319732D+03 WHEN ALL ELSE FAILS, TRY THE BOSS'S SUGGESTION. Error termination request processed by link 9999. Error termination via Lnk1e in /opt/g16/l9999.exe at Thu Mar 30 15:56:25 2023. Job cpu time: 1 days 18 hours 10 minutes 18.0 seconds. Elapsed time: 0 days 10 hours 33 minutes 21.0 seconds. File lengths (MBytes): RWF= 269 Int= 0 D2E= 0 Chk= 24 Scr= 1